2500 lines
156 KiB
Plaintext
2500 lines
156 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=C_vqz.inp
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Output=C_vqz.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42372/Gau-42537.inp" -scrdir="/mnt/beegfs/tmpdir/42372/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 42538.
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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 18:12:15 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 3
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C
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NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1
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IAtWgt= 12
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AtmWgt= 12.0000000
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NucSpn= 0
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AtZEff= 0.0000000
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NQMom= 0.0000000
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NMagM= 0.0000000
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AtZNuc= 6.0000000
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Leave Link 101 at Mon Apr 1 18:12:15 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry C(3)
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Framework group OH[O(C)]
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Deg. of freedom 0
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Full point group OH NOp 48
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Mon Apr 1 18:12:15 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 C1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.3398000000D+05 0.1468124114D-03
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0.5089000000D+04 0.1116460016D-02
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0.1157000000D+04 0.5890887108D-02
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0.3266000000D+03 0.2421725547D-01
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0.1061000000D+03 0.8317163879D-01
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0.3811000000D+02 0.2205684777D+00
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0.1475000000D+02 0.4287314969D+00
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0.6035000000D+01 0.3643614225D+00
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Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.5089000000D+04 -0.1002265364D-04
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0.3266000000D+03 -0.4365894368D-03
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0.1061000000D+03 -0.1932312730D-02
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0.3811000000D+02 -0.2148394772D-01
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0.1475000000D+02 -0.9030916566D-01
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0.6035000000D+01 -0.4187915117D+00
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0.2530000000D+01 -0.5318019058D+00
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Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.7355000000D+00 0.1000000000D+01
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Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.2905000000D+00 0.1000000000D+01
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Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
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0.1111000000D+00 0.1000000000D+01
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Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
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0.3451000000D+02 0.3168785521D-01
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0.7915000000D+01 0.2128943073D+00
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0.2368000000D+01 0.8395867520D+00
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Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
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0.8132000000D+00 0.1000000000D+01
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Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
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0.2890000000D+00 0.1000000000D+01
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Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
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0.1007000000D+00 0.1000000000D+01
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Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
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0.1848000000D+01 0.1000000000D+01
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Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
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0.6490000000D+00 0.1000000000D+01
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Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000
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0.2280000000D+00 0.1000000000D+01
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Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000
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0.1419000000D+01 0.1000000000D+01
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Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000
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0.4850000000D+00 0.1000000000D+01
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Atom C1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.000000000000
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0.1011000000D+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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4 alpha electrons 2 beta electrons
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nuclear repulsion energy 0.0000000000 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Mon Apr 1 18:12:16 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= 7.11D-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 18:12:16 2019, MaxMem= 33554432 cpu: 0.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Mon Apr 1 18:12:16 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.01D-01 ExpMax= 3.40D+04 ExpMxC= 3.27D+02 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= -37.5365422630026
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G) (T1U) (T1U)
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Virtual (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G)
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(T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
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(T1U) (A2U) (T2U) (T2U) (T2U) (EG) (EG) (T2G)
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(T2G) (T2G) (A1G) (EG) (EG) (?A) (?A) (?A) (?A)
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(?A) (?A) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G)
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(T2G) (T1U) (T1U) (T1U) (A2U) (T2U) (T2U) (T2U)
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(A1G)
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Leave Link 401 at Mon Apr 1 18:12:16 2019, MaxMem= 33554432 cpu: 0.3
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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= -37.6776254829626
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DIIS: error= 5.99D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -37.6776254829626 IErMin= 1 ErrMin= 5.99D-02
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ErrMax= 5.99D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-02 BMatP= 5.24D-02
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IDIUse=3 WtCom= 4.01D-01 WtEn= 5.99D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.144 Goal= None Shift= 0.000
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GapD= 0.144 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=2.16D-03 MaxDP=5.61D-02 OVMax= 7.92D-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= -37.6821231007372 Delta-E= -0.004497617775 Rises=F Damp=T
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DIIS: error= 3.13D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -37.6821231007372 IErMin= 2 ErrMin= 3.13D-02
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ErrMax= 3.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-02 BMatP= 5.24D-02
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IDIUse=3 WtCom= 6.87D-01 WtEn= 3.13D-01
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Coeff-Com: -0.851D+00 0.185D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.584D+00 0.158D+01
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Gap= 0.119 Goal= None Shift= 0.000
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RMSDP=9.69D-04 MaxDP=2.80D-02 DE=-4.50D-03 OVMax= 6.87D-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= -37.6855082611197 Delta-E= -0.003385160383 Rises=F Damp=F
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DIIS: error= 9.50D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -37.6855082611197 IErMin= 3 ErrMin= 9.50D-03
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ErrMax= 9.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-03 BMatP= 1.33D-02
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IDIUse=3 WtCom= 9.05D-01 WtEn= 9.50D-02
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Coeff-Com: -0.448D+00 0.837D+00 0.610D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.405D+00 0.758D+00 0.647D+00
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Gap= 0.122 Goal= None Shift= 0.000
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RMSDP=9.17D-04 MaxDP=2.66D-02 DE=-3.39D-03 OVMax= 3.32D-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= -37.6880013251916 Delta-E= -0.002493064072 Rises=F Damp=F
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DIIS: error= 3.49D-03 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -37.6880013251916 IErMin= 4 ErrMin= 3.49D-03
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ErrMax= 3.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-04 BMatP= 1.69D-03
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IDIUse=3 WtCom= 9.65D-01 WtEn= 3.49D-02
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Coeff-Com: -0.356D+00 0.668D+00 0.404D+00 0.284D+00
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.344D+00 0.645D+00 0.390D+00 0.309D+00
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Gap= 0.123 Goal= None Shift= 0.000
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RMSDP=4.59D-05 MaxDP=1.29D-03 DE=-2.49D-03 OVMax= 1.39D-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= -37.6880496109507 Delta-E= -0.000048285759 Rises=F Damp=F
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DIIS: error= 3.04D-03 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -37.6880496109507 IErMin= 5 ErrMin= 3.04D-03
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ErrMax= 3.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-04 BMatP= 1.61D-04
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|
IDIUse=3 WtCom= 9.70D-01 WtEn= 3.04D-02
|
|
Coeff-Com: -0.144D+00 0.273D+00 0.680D-02-0.272D+01 0.358D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.139D+00 0.265D+00 0.659D-02-0.263D+01 0.350D+01
|
|
Gap= 0.124 Goal= None Shift= 0.000
|
|
RMSDP=2.52D-04 MaxDP=7.31D-03 DE=-4.83D-05 OVMax= 9.15D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -37.6882580882016 Delta-E= -0.000208477251 Rises=F Damp=F
|
|
DIIS: error= 1.21D-03 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -37.6882580882016 IErMin= 6 ErrMin= 1.21D-03
|
|
ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-05 BMatP= 1.34D-04
|
|
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02
|
|
Coeff-Com: -0.627D-02 0.125D-01 0.143D-01-0.676D-01-0.610D+00 0.166D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.619D-02 0.123D-01 0.141D-01-0.667D-01-0.603D+00 0.165D+01
|
|
Gap= 0.125 Goal= None Shift= 0.000
|
|
RMSDP=1.63D-04 MaxDP=4.75D-03 DE=-2.08D-04 OVMax= 5.91D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -37.6882981489897 Delta-E= -0.000040060788 Rises=F Damp=F
|
|
DIIS: error= 4.89D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -37.6882981489897 IErMin= 7 ErrMin= 4.89D-05
|
|
ErrMax= 4.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-08 BMatP= 2.15D-05
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.876D-03-0.175D-02 0.718D-03 0.204D-01 0.150D-01-0.153D+00
|
|
Coeff-Com: 0.112D+01
|
|
Coeff: 0.876D-03-0.175D-02 0.718D-03 0.204D-01 0.150D-01-0.153D+00
|
|
Coeff: 0.112D+01
|
|
Gap= 0.125 Goal= None Shift= 0.000
|
|
RMSDP=7.80D-06 MaxDP=2.21D-04 DE=-4.01D-05 OVMax= 2.85D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -37.6882982117086 Delta-E= -0.000000062719 Rises=F Damp=F
|
|
DIIS: error= 7.54D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -37.6882982117086 IErMin= 8 ErrMin= 7.54D-06
|
|
ErrMax= 7.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-10 BMatP= 3.43D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.207D-03 0.394D-03-0.592D-05-0.492D-02 0.786D-02 0.334D-02
|
|
Coeff-Com: -0.196D-01 0.101D+01
|
|
Coeff: -0.207D-03 0.394D-03-0.592D-05-0.492D-02 0.786D-02 0.334D-02
|
|
Coeff: -0.196D-01 0.101D+01
|
|
Gap= 0.125 Goal= None Shift= 0.000
|
|
RMSDP=1.33D-06 MaxDP=3.87D-05 DE=-6.27D-08 OVMax= 4.86D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -37.6882982132322 Delta-E= -0.000000001524 Rises=F Damp=F
|
|
DIIS: error= 1.86D-06 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -37.6882982132322 IErMin= 9 ErrMin= 1.86D-06
|
|
ErrMax= 1.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-11 BMatP= 8.72D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.623D-06-0.582D-06-0.203D-04 0.215D-03-0.474D-03-0.225D-02
|
|
Coeff-Com: -0.217D-02-0.196D+00 0.120D+01
|
|
Coeff: 0.623D-06-0.582D-06-0.203D-04 0.215D-03-0.474D-03-0.225D-02
|
|
Coeff: -0.217D-02-0.196D+00 0.120D+01
|
|
Gap= 0.125 Goal= None Shift= 0.000
|
|
RMSDP=2.66D-07 MaxDP=7.80D-06 DE=-1.52D-09 OVMax= 9.60D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -37.6882982133279 Delta-E= -0.000000000096 Rises=F Damp=F
|
|
DIIS: error= 1.75D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -37.6882982133279 IErMin=10 ErrMin= 1.75D-08
|
|
ErrMax= 1.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-15 BMatP= 5.12D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.445D-06 0.971D-06-0.204D-05-0.117D-04-0.449D-04 0.250D-03
|
|
Coeff-Com: -0.226D-02 0.388D-02 0.291D-01 0.969D+00
|
|
Coeff: -0.445D-06 0.971D-06-0.204D-05-0.117D-04-0.449D-04 0.250D-03
|
|
Coeff: -0.226D-02 0.388D-02 0.291D-01 0.969D+00
|
|
Gap= 0.125 Goal= None Shift= 0.000
|
|
RMSDP=3.29D-09 MaxDP=1.02D-07 DE=-9.56D-11 OVMax= 1.09D-07
|
|
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
SCF Done: E(ROHF) = -37.6882982133 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.33D-08 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 3.768825252205D+01 PE=-8.813651313079D+01 EE= 1.275996239542D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 2.0000, after 2.0000
|
|
Leave Link 502 at Mon Apr 1 18:12:19 2019, MaxMem= 33554432 cpu: 1.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
ExpMin= 1.01D-01 ExpMax= 3.40D+04 ExpMxC= 3.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 1.88D-04
|
|
Largest core mixing into a valence orbital is 4.32D-05
|
|
Largest valence mixing into a core orbital is 2.69D-04
|
|
Largest core mixing into a valence orbital is 1.24D-04
|
|
Range of M.O.s used for correlation: 2 55
|
|
NBasis= 55 NAE= 4 NBE= 2 NFC= 1 NFV= 0
|
|
NROrb= 54 NOA= 3 NOB= 1 NVA= 51 NVB= 53
|
|
Singles contribution to E2= -0.3245511131D-02
|
|
Leave Link 801 at Mon Apr 1 18:12:20 2019, MaxMem= 33554432 cpu: 1.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 3 LenV= 33219256
|
|
LASXX= 28395 LTotXX= 28395 LenRXX= 28395
|
|
LTotAB= 30607 MaxLAS= 402570 LenRXY= 402570
|
|
NonZer= 443394 LenScr= 1310720 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 1741685
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 3.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 1 LenV= 33219256
|
|
LASXX= 9814 LTotXX= 9814 LenRXX= 134190
|
|
LTotAB= 9514 MaxLAS= 134190 LenRXY= 9514
|
|
NonZer= 147798 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 864600
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 1.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.4441681328D-02 E2= -0.1372146477D-01
|
|
alpha-beta T2 = 0.2217566732D-01 E2= -0.6009787087D-01
|
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
|
ANorm= 0.1014237958D+01
|
|
E2 = -0.7706484677D-01 EUMP2 = -0.37765363060100D+02
|
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
|
E(PUHF)= -0.37688298213D+02 E(PMP2)= -0.37765363060D+02
|
|
Leave Link 804 at Mon Apr 1 18:12:24 2019, MaxMem= 33554432 cpu: 3.9
|
|
(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= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
MP4(R+Q)= 0.15998655D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.1454286D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0752884037
|
|
E3= -0.14215771D-01 EROMP3= -0.37779578831D+02
|
|
E4(SDQ)= -0.30556302D-02 ROMP4(SDQ)= -0.37782634461D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.75244057E-01 E(Corr)= -37.763542271
|
|
NORM(A)= 0.10134099D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 9.6938894D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0766006633
|
|
DE(Corr)= -0.89067092E-01 E(CORR)= -37.777365305 Delta=-1.38D-02
|
|
NORM(A)= 0.10140402D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 9.0951752D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0896220438
|
|
DE(Corr)= -0.89446390E-01 E(CORR)= -37.777744603 Delta=-3.79D-04
|
|
NORM(A)= 0.10220954D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 2.9840225D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0971526833
|
|
DE(Corr)= -0.93590361E-01 E(CORR)= -37.781888574 Delta=-4.14D-03
|
|
NORM(A)= 0.10285195D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 7.5443225D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0986143714
|
|
DE(Corr)= -0.96149062E-01 E(CORR)= -37.784447275 Delta=-2.56D-03
|
|
NORM(A)= 0.10298596D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 1.4147298D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0956549880
|
|
DE(Corr)= -0.96618124E-01 E(CORR)= -37.784916337 Delta=-4.69D-04
|
|
NORM(A)= 0.10272516D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 2.5104753D-04 conv= 1.00D-05.
|
|
RLE energy= -0.0957202520
|
|
DE(Corr)= -0.95686217E-01 E(CORR)= -37.783984431 Delta= 9.32D-04
|
|
NORM(A)= 0.10273175D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 8.6841017D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0957031287
|
|
DE(Corr)= -0.95709732E-01 E(CORR)= -37.784007945 Delta=-2.35D-05
|
|
NORM(A)= 0.10273012D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 7.9466036D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0957040538
|
|
DE(Corr)= -0.95703772E-01 E(CORR)= -37.784001985 Delta= 5.96D-06
|
|
NORM(A)= 0.10273020D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 1.8229338D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0957040158
|
|
DE(Corr)= -0.95704030E-01 E(CORR)= -37.784002244 Delta=-2.59D-07
|
|
NORM(A)= 0.10273020D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 4.5079228D-07 conv= 1.00D-05.
|
|
RLE energy= -0.0957040398
|
|
DE(Corr)= -0.95704027E-01 E(CORR)= -37.784002241 Delta= 2.99D-09
|
|
NORM(A)= 0.10273020D+01
|
|
CI/CC converged in 11 iterations to DelEn= 2.99D-09 Conv= 1.00D-07 ErrA1= 4.51D-07 Conv= 1.00D-05
|
|
Dominant configurations:
|
|
***********************
|
|
Spin Case I J A B Value
|
|
ABAB 2 2 5 3 -0.103542D+00
|
|
Largest amplitude= 1.04D-01
|
|
Time for triples= 4.92 seconds.
|
|
T4(CCSD)= -0.24288527D-02
|
|
T5(CCSD)= -0.16611508D-04
|
|
CCSD(T)= -0.37786447705D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Mon Apr 1 18:12:47 2019, MaxMem= 33554432 cpu: 8.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1G) (A1G) (?A) (?A)
|
|
Virtual (?A) (T2G) (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G)
|
|
(T2G) (?A) (?A) (?A) (?A) (?A) (?A) (A2U) (?A)
|
|
(?A) (?A) (?B) (?B) (?C) (?C) (?C) (?B) (?B) (?C)
|
|
(?C) (?C) (?B) (?C) (?C) (?C) (?B) (?D) (?D) (?D)
|
|
(?D) (?D) (?D) (?D) (A2U) (?D) (?D) (EG) (T2G)
|
|
(T2G) (EG) (T2G) (A1G)
|
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
|
Alpha occ. eigenvalues -- -11.34711 -0.82046 -0.43321 -0.43321
|
|
Alpha virt. eigenvalues -- 0.02347 0.31393 0.32067 0.32067 0.37356
|
|
Alpha virt. eigenvalues -- 0.60603 0.60603 0.61467 0.61467 0.61791
|
|
Alpha virt. eigenvalues -- 1.48574 1.48574 1.52127 1.88309 1.88506
|
|
Alpha virt. eigenvalues -- 1.88506 1.89113 1.89113 1.90150 1.90150
|
|
Alpha virt. eigenvalues -- 1.91739 2.05797 2.05797 2.06629 2.06629
|
|
Alpha virt. eigenvalues -- 2.06973 5.07412 5.07673 5.07673 5.08459
|
|
Alpha virt. eigenvalues -- 5.08459 5.09771 5.09771 5.11616 5.11616
|
|
Alpha virt. eigenvalues -- 5.72090 5.72090 5.72265 6.20743 6.21096
|
|
Alpha virt. eigenvalues -- 6.21096 6.22165 6.22165 6.23977 6.23977
|
|
Alpha virt. eigenvalues -- 6.25623 6.25956 6.25956 6.26981 6.26981
|
|
Alpha virt. eigenvalues -- 20.16556
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O O O V
|
|
Eigenvalues -- -11.34711 -0.82046 -0.43321 -0.43321 0.02347
|
|
1 1 C 1S 0.62700 -0.13278 0.00000 0.00000 0.00000
|
|
2 2S -0.40831 0.22163 0.00000 0.00000 0.00000
|
|
3 3S 0.01569 0.27384 0.00000 0.00000 0.00000
|
|
4 4S -0.00353 0.58655 0.00000 0.00000 0.00000
|
|
5 5S 0.00076 0.28535 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.11030
|
|
7 6PY 0.00000 0.00000 0.00000 0.16971 0.00000
|
|
8 6PZ 0.00000 0.00000 0.16971 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.24625
|
|
10 7PY 0.00000 0.00000 0.00000 0.34212 0.00000
|
|
11 7PZ 0.00000 0.00000 0.34212 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.25264
|
|
13 8PY 0.00000 0.00000 0.00000 0.46386 0.00000
|
|
14 8PZ 0.00000 0.00000 0.46386 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.62358
|
|
16 9PY 0.00000 0.00000 0.00000 0.25007 0.00000
|
|
17 9PZ 0.00000 0.00000 0.25007 0.00000 0.00000
|
|
18 10D 0 -0.00006 0.00060 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 0.00010 -0.00105 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00027 -0.00033 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 -0.00046 0.00058 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00001 0.00258 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 0.00002 -0.00447 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 -0.00001 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00031
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00002 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 0.00040
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.00292
|
|
42 14F-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00002 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 0.00377
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
47 15G 0 0.00000 -0.00001 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 0.00001 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 -0.00001 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(T2G)--V V V V (T2G)--V
|
|
Eigenvalues -- 0.31393 0.32067 0.32067 0.37356 0.60603
|
|
1 1 C 1S -0.08382 0.00000 0.00000 0.00000 -0.00227
|
|
2 2S 0.08899 0.00000 0.00000 0.00000 0.00049
|
|
3 3S -0.22483 0.00000 0.00000 0.00000 -0.01743
|
|
4 4S 2.03117 0.00000 0.00000 0.00000 0.06968
|
|
5 5S -2.01403 0.00000 0.00000 0.00000 -0.05544
|
|
6 6PX 0.00000 0.00000 0.00000 -0.15570 0.00000
|
|
7 6PY 0.00000 -0.12159 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.12159 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 -0.11648 0.00000
|
|
10 7PY 0.00000 -0.05948 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.05948 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 -1.07017 0.00000
|
|
13 8PY 0.00000 -0.90030 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.90030 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 1.25185 0.00000
|
|
16 9PY 0.00000 1.36709 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 1.36709 0.00000 0.00000
|
|
18 10D 0 0.00113 0.00000 0.00000 0.00000 -0.02772
|
|
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 -0.00195 0.00000 0.00000 0.00000 0.04801
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00486 0.00000 0.00000 0.00000 0.07360
|
|
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 0.00842 0.00000 0.00000 0.00000 -0.12748
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.01531 0.00000 0.00000 0.00000 -0.53909
|
|
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 -0.02651 0.00000 0.00000 0.00000 0.93373
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00087 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00116 0.00000
|
|
35 13F-1 0.00000 0.00036 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.00112 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 -0.00150 0.00000
|
|
39 13F-3 0.00000 -0.00138 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.00023 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00103 0.00000
|
|
42 14F-1 0.00000 -0.00009 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00029 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 -0.00133 0.00000
|
|
46 14F-3 0.00000 0.00036 0.00000 0.00000 0.00000
|
|
47 15G 0 -0.00002 0.00000 0.00000 0.00000 0.00099
|
|
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 0.00002 0.00000 0.00000 0.00000 -0.00148
|
|
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 -0.00003 0.00000 0.00000 0.00000 0.00195
|
|
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 -- 0.60603 0.61467 0.61467 0.61791 1.48574
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 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 -0.18228
|
|
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 -1.30084
|
|
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 1.89111
|
|
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 -0.77731
|
|
18 10D 0 0.00000 0.00000 0.00000 0.04931 0.00000
|
|
19 10D+1 0.05587 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.05694 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.02847 0.00000
|
|
22 10D-2 0.00000 0.05587 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -0.11945 0.00000
|
|
24 11D+1 -0.14502 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.13793 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 -0.06897 0.00000
|
|
27 11D-2 0.00000 -0.14502 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.92918 0.00000
|
|
29 12D+1 1.07720 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 1.07293 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.53646 0.00000
|
|
32 12D-2 0.00000 1.07720 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00392
|
|
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 -0.00507
|
|
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 -0.01805
|
|
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 0.02331
|
|
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 -0.00097 0.00000
|
|
48 15G+1 -0.00181 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 -0.00061 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00087 0.00000
|
|
51 15G-2 0.00000 -0.00086 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00160 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00162 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00114 0.00000
|
|
55 15G-4 0.00000 0.00226 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 1.48574 1.52127 1.88309 1.88506 1.88506
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 -0.18735 0.00471 0.00000 0.00000
|
|
7 6PY -0.18228 0.00000 0.00000 0.00453 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00453
|
|
9 7PX 0.00000 -1.32905 0.04125 0.00000 0.00000
|
|
10 7PY -1.30084 0.00000 0.00000 0.03468 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.03468
|
|
12 8PX 0.00000 1.84465 -0.06303 0.00000 0.00000
|
|
13 8PY 1.89111 0.00000 0.00000 -0.05047 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.05047
|
|
15 9PX 0.00000 -0.76193 0.02444 0.00000 0.00000
|
|
16 9PY -0.77731 0.00000 0.00000 0.02098 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.02098
|
|
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 0.07113
|
|
34 13F+1 0.00000 0.00490 0.07111 0.00000 0.00000
|
|
35 13F-1 0.00160 0.00000 0.00000 0.02904 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.09183
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.00633 -0.09180 0.00000 0.00000
|
|
39 13F-3 -0.00620 0.00000 0.00000 -0.11247 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 -0.64750
|
|
41 14F+1 0.00000 -0.02184 -0.64739 0.00000 0.00000
|
|
42 14F-1 -0.00737 0.00000 0.00000 -0.26434 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.83592
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.02820 0.83577 0.00000 0.00000
|
|
46 14F-3 0.02854 0.00000 0.00000 1.02379 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
|
|
(A2U)--V V V V V
|
|
Eigenvalues -- 1.89113 1.89113 1.90150 1.90150 1.91739
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.13889
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.57675
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -3.04249
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 3.57195
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -1.35832
|
|
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 0.00448
|
|
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 -0.00776
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.02985
|
|
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 0.05171
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.01842
|
|
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 -0.03191
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.09178 0.00000
|
|
34 13F+1 0.00000 -0.09188 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.11241 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 -0.07109 0.00000
|
|
37 13F-2 -0.11622 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.07117 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.02902 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.83618 0.00000
|
|
41 14F+1 0.00000 0.83622 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 1.02411 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.64770 0.00000
|
|
44 14F-2 1.05775 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.64774 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.26442 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00012
|
|
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 -0.00018
|
|
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 0.00024
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 2.05797 2.05797 2.06629 2.06629 2.06973
|
|
1 1 C 1S -0.00435 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.02405 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.12510 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.15324 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.06368 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 0.03705 0.00000 0.00000 0.00000 -0.06133
|
|
19 10D+1 0.00000 -0.07351 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.07082 0.00000
|
|
21 10D+2 -0.06417 0.00000 0.00000 0.00000 -0.03541
|
|
22 10D-2 0.00000 0.00000 -0.07351 0.00000 0.00000
|
|
23 11D 0 -0.67330 0.00000 0.00000 0.00000 1.16558
|
|
24 11D+1 0.00000 1.34742 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 1.34589 0.00000
|
|
26 11D+2 1.16618 0.00000 0.00000 0.00000 0.67295
|
|
27 11D-2 0.00000 0.00000 1.34742 0.00000 0.00000
|
|
28 12D 0 0.37862 0.00000 0.00000 0.00000 -0.66323
|
|
29 12D+1 0.00000 -0.76006 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 -0.76583 0.00000
|
|
31 12D+2 -0.65578 0.00000 0.00000 0.00000 -0.38292
|
|
32 12D-2 0.00000 0.00000 -0.76006 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 0.00319 0.00000 0.00000 0.00000 -0.00306
|
|
48 15G+1 0.00000 -0.00583 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 -0.00194 0.00000
|
|
50 15G+2 -0.00476 0.00000 0.00000 0.00000 0.00274
|
|
51 15G-2 0.00000 0.00000 -0.00275 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00514 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00512 0.00000
|
|
54 15G+4 0.00630 0.00000 0.00000 0.00000 0.00362
|
|
55 15G-4 0.00000 0.00000 0.00727 0.00000 0.00000
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 5.07412 5.07673 5.07673 5.08459 5.08459
|
|
1 1 C 1S -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -0.00002 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 0.00186 0.00000 0.00000 0.00000 -0.00212
|
|
19 10D+1 0.00000 0.00000 0.00341 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.00245 0.00000
|
|
21 10D+2 -0.00322 0.00000 0.00000 0.00000 -0.00122
|
|
22 10D-2 0.00000 -0.00341 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00388 0.00000 0.00000 0.00000 -0.00428
|
|
24 11D+1 0.00000 0.00000 0.00706 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.00495 0.00000
|
|
26 11D+2 -0.00672 0.00000 0.00000 0.00000 -0.00247
|
|
27 11D-2 0.00000 -0.00706 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00121 0.00000 0.00000 0.00000 0.00135
|
|
29 12D+1 0.00000 0.00000 -0.00221 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00156 0.00000
|
|
31 12D+2 0.00210 0.00000 0.00000 0.00000 0.00078
|
|
32 12D-2 0.00000 0.00221 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 0.37498 0.00000 0.00000 0.00000 -0.55901
|
|
48 15G+1 0.00000 0.00000 0.74997 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 -0.35355 0.00000
|
|
50 15G+2 -0.55899 0.00000 0.00000 0.00000 0.49999
|
|
51 15G-2 0.00000 -0.35354 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 -0.66141 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.93540 0.00000
|
|
54 15G+4 0.73948 0.00000 0.00000 0.00000 0.66143
|
|
55 15G-4 0.00000 0.93538 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 5.09771 5.09771 5.11616 5.11616 5.72090
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -1.43703
|
|
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 1.78516
|
|
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 -1.09388
|
|
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 0.36069
|
|
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 -0.01982
|
|
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 0.02559
|
|
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 0.00916
|
|
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 -0.01182
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.73951 0.00000
|
|
48 15G+1 0.00000 0.66144 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.93541 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.66144 0.00000
|
|
51 15G-2 0.93541 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.75000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.35355 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.12500 0.00000
|
|
55 15G-4 0.35355 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 5.72090 5.72265 6.20743 6.21096 6.21096
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.03829 0.00000 0.00000
|
|
7 6PY -1.43533 0.00000 0.00000 0.03252 0.00000
|
|
8 6PZ 0.00000 -1.43533 0.00000 0.00000 0.03252
|
|
9 7PX 0.00000 0.00000 -0.05419 0.00000 0.00000
|
|
10 7PY 1.79332 0.00000 0.00000 -0.04522 0.00000
|
|
11 7PZ 0.00000 1.79332 0.00000 0.00000 -0.04522
|
|
12 8PX 0.00000 0.00000 0.03448 0.00000 0.00000
|
|
13 8PY -1.09915 0.00000 0.00000 0.02964 0.00000
|
|
14 8PZ 0.00000 -1.09915 0.00000 0.00000 0.02964
|
|
15 9PX 0.00000 0.00000 -0.01091 0.00000 0.00000
|
|
16 9PY 0.36209 0.00000 0.00000 -0.00889 0.00000
|
|
17 9PZ 0.00000 0.36209 0.00000 0.00000 -0.00889
|
|
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 -0.01673 0.00000 0.00000 -0.72293
|
|
34 13F+1 0.00000 0.00000 -0.72285 0.00000 0.00000
|
|
35 13F-1 -0.00683 0.00000 0.00000 -0.29514 0.00000
|
|
36 13F+2 0.00000 0.02160 0.00000 0.00000 0.93330
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.93319 0.00000 0.00000
|
|
39 13F-3 0.02645 0.00000 0.00000 1.14305 0.00000
|
|
40 14F 0 0.00000 0.00772 0.00000 0.00000 0.32915
|
|
41 14F+1 0.00000 0.00000 0.32909 0.00000 0.00000
|
|
42 14F-1 0.00315 0.00000 0.00000 0.13437 0.00000
|
|
43 14F+2 0.00000 -0.00997 0.00000 0.00000 -0.42493
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 -0.42486 0.00000 0.00000
|
|
46 14F-3 -0.01221 0.00000 0.00000 -0.52043 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 -- 6.22165 6.22165 6.23977 6.23977 6.25623
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00086
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.00156
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.01214
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.01580
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.00615
|
|
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 -0.68554
|
|
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 1.18738
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.54545
|
|
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 -0.94475
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.19431
|
|
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 0.33656
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.93357 0.00000
|
|
34 13F+1 0.93356 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 1.14338 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.72314 0.00000
|
|
37 13F-2 0.00000 1.18087 0.00000 0.00000 0.00000
|
|
38 13F+3 0.72313 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.29522 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.42518 0.00000
|
|
41 14F+1 -0.42509 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 -0.52074 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 -0.32934 0.00000
|
|
44 14F-2 0.00000 -0.53770 0.00000 0.00000 0.00000
|
|
45 14F+3 -0.32927 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.13445 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00115
|
|
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 -0.00171
|
|
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 0.00227
|
|
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 -- 6.25956 6.25956 6.26981 6.26981 20.16556
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 2.07618
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 2.85028
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 2.08823
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -1.52416
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.50178
|
|
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 1.18751 0.00000 0.00013
|
|
19 10D+1 1.37112 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 1.37122 0.00000
|
|
21 10D+2 0.00000 0.00000 0.68561 0.00000 -0.00023
|
|
22 10D-2 0.00000 1.37112 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.94801 0.00000 0.00014
|
|
24 11D+1 -1.09185 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 -1.09467 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.54733 0.00000 -0.00025
|
|
27 11D-2 0.00000 -1.09185 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.33713 0.00000 -0.00016
|
|
29 12D+1 0.38878 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.38928 0.00000
|
|
31 12D+2 0.00000 0.00000 0.19464 0.00000 0.00028
|
|
32 12D-2 0.00000 0.38878 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 -0.00112 0.00000 0.00000
|
|
48 15G+1 -0.00210 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 -0.00071 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00100 0.00000 0.00000
|
|
51 15G-2 0.00000 -0.00099 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00185 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00187 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00132 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00262 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.41076
|
|
2 2S -0.28544 0.21584
|
|
3 3S -0.02653 0.05429 0.07524
|
|
4 4S -0.08010 0.13144 0.16057 0.34405
|
|
5 5S -0.03741 0.06293 0.07815 0.16737 0.08142
|
|
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 -0.00012 0.00016 0.00016 0.00035 0.00017
|
|
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 0.00020 -0.00027 -0.00028 -0.00061 -0.00030
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00021 -0.00018 -0.00009 -0.00020 -0.00009
|
|
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 -0.00037 0.00032 0.00015 0.00034 0.00016
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00035 0.00058 0.00071 0.00151 0.00074
|
|
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 0.00061 -0.00100 -0.00122 -0.00262 -0.00127
|
|
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 0.00001 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 -0.00001 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.00000
|
|
7 6PY 0.00000 0.02880
|
|
8 6PZ 0.00000 0.00000 0.02880
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.05806 0.00000 0.00000 0.11705
|
|
11 7PZ 0.00000 0.00000 0.05806 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.07872 0.00000 0.00000 0.15870
|
|
14 8PZ 0.00000 0.00000 0.07872 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.04244 0.00000 0.00000 0.08556
|
|
17 9PZ 0.00000 0.00000 0.04244 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 0.00001
|
|
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 0.00001 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
|
|
11 12 13 14 15
|
|
11 7PZ 0.11705
|
|
12 8PX 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.21516
|
|
14 8PZ 0.15870 0.00000 0.00000 0.21516
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.11600 0.00000 0.00000
|
|
17 9PZ 0.08556 0.00000 0.00000 0.11600 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 -0.00001 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 0.00001 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000
|
|
40 14F 0 -0.00001 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00001 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 0.00001 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 0.06254
|
|
17 9PZ 0.00000 0.06254
|
|
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 0.00001 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 0.00001 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 0.00001 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 -0.00001 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
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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
|
|
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
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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
|
|
36 37 38 39 40
|
|
36 13F+2 0.00000
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37 13F-2 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000
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39 13F-3 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
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 14F+1 0.00000
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42 14F-1 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000
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44 14F-2 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
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46 47 48 49 50
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|
46 14F-3 0.00000
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47 15G 0 0.00000 0.00000
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48 15G+1 0.00000 0.00000 0.00000
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49 15G-1 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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51 52 53 54 55
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|
51 15G-2 0.00000
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52 15G+3 0.00000 0.00000
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53 15G-3 0.00000 0.00000 0.00000
|
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54 15G+4 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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|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.41076
|
|
2 2S -0.28544 0.21584
|
|
3 3S -0.02653 0.05429 0.07524
|
|
4 4S -0.08010 0.13144 0.16057 0.34405
|
|
5 5S -0.03741 0.06293 0.07815 0.16737 0.08142
|
|
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 -0.00012 0.00016 0.00016 0.00035 0.00017
|
|
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
|
|
21 10D+2 0.00020 -0.00027 -0.00028 -0.00061 -0.00030
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00021 -0.00018 -0.00009 -0.00020 -0.00009
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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
|
|
26 11D+2 -0.00037 0.00032 0.00015 0.00034 0.00016
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
28 12D 0 -0.00035 0.00058 0.00071 0.00151 0.00074
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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 0.00061 -0.00100 -0.00122 -0.00262 -0.00127
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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
|
|
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
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50 15G+2 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.00000
|
|
7 6PY 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000
|
|
9 7PX 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
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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 0.00000 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
|
|
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
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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
|
|
11 12 13 14 15
|
|
11 7PZ 0.00000
|
|
12 8PX 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000
|
|
14 8PZ 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
|
|
16 17 18 19 20
|
|
16 9PY 0.00000
|
|
17 9PZ 0.00000 0.00000
|
|
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
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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 0.00000 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
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|
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
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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 0.00000 0.00000 0.00000
|
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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
|
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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 -0.00001 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 0.00002
|
|
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 0.00000
|
|
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 0.00000
|
|
44 14F-2 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
|
|
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 C 1S 0.82152
|
|
2 2S 0.47593 0.43167
|
|
3 3S -0.01780 -0.06948 0.15047
|
|
4 4S -0.02879 -0.09993 0.27467 0.68811
|
|
5 5S -0.00674 -0.02519 0.08674 0.28327 0.16285
|
|
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 0.00000
|
|
7 6PY 0.00000 0.02880
|
|
8 6PZ 0.00000 0.00000 0.02880
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.03793 0.00000 0.00000 0.11705
|
|
11 7PZ 0.00000 0.00000 0.03793 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.02164 0.00000 0.00000 0.11518
|
|
14 8PZ 0.00000 0.00000 0.02164 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00372 0.00000 0.00000 0.02655
|
|
17 9PZ 0.00000 0.00000 0.00372 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 0.11705
|
|
12 8PX 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.21516
|
|
14 8PZ 0.11518 0.00000 0.00000 0.21516
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.08320 0.00000 0.00000
|
|
17 9PZ 0.02655 0.00000 0.00000 0.08320 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 0.06254
|
|
17 9PZ 0.00000 0.06254
|
|
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 0.00004
|
|
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 0.00000
|
|
44 14F-2 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
|
|
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
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.24411 0.62206 0.62206 0.00000
|
|
2 2S 0.71299 0.35650 0.35650 0.00000
|
|
3 3S 0.42460 0.21230 0.21230 0.00000
|
|
4 4S 1.11732 0.55866 0.55866 0.00000
|
|
5 5S 0.50093 0.25046 0.25046 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.09210 0.09210 0.00000 0.09210
|
|
8 6PZ 0.09210 0.09210 0.00000 0.09210
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.29671 0.29671 0.00000 0.29671
|
|
11 7PZ 0.29671 0.29671 0.00000 0.29671
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.43518 0.43518 0.00000 0.43518
|
|
14 8PZ 0.43518 0.43518 0.00000 0.43518
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.17601 0.17601 0.00000 0.17601
|
|
17 9PZ 0.17601 0.17601 0.00000 0.17601
|
|
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 0.00001 0.00001 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 0.00004 0.00002 0.00002 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 0.00000 0.00000 0.00000 0.00000
|
|
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 0.00000 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
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000
|
|
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 C 6.000000
|
|
Atomic-Atomic Spin Densities.
|
|
1
|
|
1 C 2.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C 0.000000 2.000000
|
|
Sum of Mulliken charges = 0.00000 2.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.000000 2.000000
|
|
Electronic spatial extent (au): <R**2>= 13.7698
|
|
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= -4.8006 YY= -6.8601 ZZ= -6.8601
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 1.3730 YY= -0.6865 ZZ= -0.6865
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -4.6947 YYYY= -8.8538 ZZZZ= -8.8538 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -2.2581 XXZZ= -2.2581 YYZZ= -2.9513
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-8.813651291997D+01 KE= 3.768825252205D+01
|
|
Symmetry AG KE= 3.518137762150D+01
|
|
Symmetry B1G KE= 3.038420325985D-37
|
|
Symmetry B2G KE= 3.038420325985D-37
|
|
Symmetry B3G KE= 9.642959639086D-54
|
|
Symmetry AU KE= 7.728189777535D-41
|
|
Symmetry B1U KE= 1.253437450273D+00
|
|
Symmetry B2U KE= 1.253437450273D+00
|
|
Symmetry B3U KE= 4.699637926849D-33
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -11.347111 16.058236
|
|
2 (A1G)--O -0.820456 1.532453
|
|
3 O -0.433207 1.253437
|
|
4 O -0.433207 1.253437
|
|
5 V 0.023466 0.718407
|
|
6 (T2G)--V 0.313926 0.834382
|
|
7 V 0.320672 0.669791
|
|
8 V 0.320672 0.669791
|
|
9 V 0.373560 1.043985
|
|
10 (T2G)--V 0.606031 0.758471
|
|
11 (T2G)--V 0.606031 0.759266
|
|
12 (T2G)--V 0.614667 0.759266
|
|
13 (T2G)--V 0.614667 0.761993
|
|
14 (T2G)--V 0.617908 0.761993
|
|
15 V 1.485737 2.839627
|
|
16 V 1.485737 2.839627
|
|
17 V 1.521268 2.969396
|
|
18 V 1.883090 2.098058
|
|
19 V 1.885061 2.098079
|
|
20 V 1.885061 2.098079
|
|
21 (A2U)--V 1.891130 2.097581
|
|
22 V 1.891130 2.097581
|
|
23 V 1.901503 2.097618
|
|
24 V 1.901503 2.097618
|
|
25 V 1.917388 4.621953
|
|
26 V 2.057973 2.703125
|
|
27 V 2.057973 2.700390
|
|
28 V 2.066290 2.700390
|
|
29 V 2.066290 2.700477
|
|
30 V 2.069732 2.700477
|
|
31 V 5.074121 5.560325
|
|
32 V 5.076735 5.560355
|
|
33 V 5.076735 5.560355
|
|
34 V 5.084589 5.560429
|
|
35 V 5.084589 5.560429
|
|
36 V 5.097714 5.560500
|
|
37 V 5.097714 5.560500
|
|
38 V 5.116160 5.560500
|
|
39 V 5.116160 5.560500
|
|
40 V 5.720902 10.775354
|
|
41 V 5.720902 10.744779
|
|
42 V 5.722650 10.744779
|
|
43 V 6.207425 7.313581
|
|
44 V 6.210959 7.313069
|
|
45 V 6.210959 7.313069
|
|
46 V 6.221650 7.311534
|
|
47 (A2U)--V 6.221650 7.311534
|
|
48 V 6.239775 7.311496
|
|
49 V 6.239775 7.311496
|
|
50 (EG)--V 6.256234 8.284559
|
|
51 (T2G)--V 6.259563 8.283683
|
|
52 (T2G)--V 6.259563 8.283683
|
|
53 (EG)--V 6.269813 8.280796
|
|
54 (T2G)--V 6.269813 8.280796
|
|
55 (A1G)--V 20.165559 50.172857
|
|
Total kinetic energy from orbitals= 4.019512742259D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom -1.341794 0.670897 0.670897
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -1.3418 -180.056 -64.248 -60.060 1.0000 0.0000 0.0000
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1 C(13) Bbb 0.6709 90.028 32.124 30.030 0.0000 1.0000 0.0000
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Bcc 0.6709 90.028 32.124 30.030 0.0000 0.0000 1.0000
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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 18:12:48 2019, MaxMem= 33554432 cpu: 0.5
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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\C1(3)\LOOS\01-Apr-2019\0
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\\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,3\C\\Version=ES64L-G09R
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evD.01\HF=-37.6882982\MP2=-37.7653631\MP3=-37.7795788\PUHF=-37.6882982
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\PMP2-0=-37.7653631\MP4SDQ=-37.7826345\CCSD=-37.7840022\CCSD(T)=-37.78
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64477\RMSD=3.287e-09\PG=OH [O(C1)]\\@
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THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY.
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-- FROM A TEABAG (BELONGING TO W.H.?)
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Job cpu time: 0 days 0 hours 0 minutes 16.8 seconds.
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File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1
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Normal termination of Gaussian 09 at Mon Apr 1 18:12:48 2019.
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