2071 lines
124 KiB
Plaintext
2071 lines
124 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=C.inp
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Output=C.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42961/Gau-10202.inp" -scrdir="/mnt/beegfs/tmpdir/42961/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 10203.
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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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3-Apr-2019
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******************************************
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-----------------------------------------
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#p ROCCSD(T) aug-cc-pVTZ 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=1,7=10,11=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 Wed Apr 3 23:30:31 2019, MaxMem= 0 cpu: 0.1
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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 Wed Apr 3 23:30:31 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 Wed Apr 3 23:30:31 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: Aug-CC-pVTZ (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 30 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.8236000000D+04 0.5419783203D-03
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0.1235000000D+04 0.4192873817D-02
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0.2808000000D+03 0.2152216205D-01
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0.7927000000D+02 0.8353432195D-01
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0.2559000000D+02 0.2395828457D+00
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0.8997000000D+01 0.4428528419D+00
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0.3319000000D+01 0.3517995618D+00
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Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.2808000000D+03 -0.5949224937D-04
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0.7927000000D+02 -0.1148158310D-02
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0.2559000000D+02 -0.1001913745D-01
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0.8997000000D+01 -0.6121949230D-01
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0.3319000000D+01 -0.1732698541D+00
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0.3643000000D+00 0.1072915192D+01
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Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.9059000000D+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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0.1285000000D+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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0.4402000000D-01 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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0.1871000000D+02 0.3942638716D-01
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0.4133000000D+01 0.2440889849D+00
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0.1200000000D+01 0.8154920089D+00
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Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
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0.3827000000D+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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0.1209000000D+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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0.3569000000D-01 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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0.1097000000D+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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0.3180000000D+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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0.1000000000D+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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0.7610000000D+00 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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0.2680000000D+00 0.1000000000D+01
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There are 14 symmetry adapted cartesian basis functions of AG symmetry.
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There are 3 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 3 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 3 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 11 symmetry adapted basis functions of AG symmetry.
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There are 3 symmetry adapted basis functions of B1G symmetry.
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There are 3 symmetry adapted basis functions of B2G symmetry.
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There are 3 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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46 basis functions, 72 primitive gaussians, 55 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 Wed Apr 3 23:30:31 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= 46 RedAO= T EigKep= 8.43D-02 NBF= 11 3 3 3 2 8 8 8
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NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 3 3 3 2 8 8 8
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Leave Link 302 at Wed Apr 3 23:30:31 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Wed Apr 3 23:30:31 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 3.57D-02 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -37.5353383727864
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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) (T2G) (T2G) (T2G)
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(EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G)
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(T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U)
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(T1U) (T1U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G)
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(EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U)
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(T1U) (A1G)
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Leave Link 401 at Wed Apr 3 23:30:32 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2573764.
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IVT= 29033 IEndB= 29033 NGot= 33554432 MDV= 33365414
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LenX= 33365414 LenY= 33361948
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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= 1081 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= -37.6753440367335
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DIIS: error= 5.62D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -37.6753440367335 IErMin= 1 ErrMin= 5.62D-02
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ErrMax= 5.62D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-02 BMatP= 3.98D-02
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IDIUse=3 WtCom= 4.38D-01 WtEn= 5.62D-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= 0.141 Goal= None Shift= 0.000
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GapD= 0.141 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=3.08D-03 MaxDP=6.02D-02 OVMax= 1.20D-01
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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= -37.6789524102946 Delta-E= -0.003608373561 Rises=F Damp=T
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DIIS: error= 2.81D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -37.6789524102946 IErMin= 2 ErrMin= 2.81D-02
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ErrMax= 2.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-02 BMatP= 3.98D-02
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IDIUse=3 WtCom= 7.19D-01 WtEn= 2.81D-01
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Coeff-Com: -0.598D+00 0.160D+01
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Coeff-En: 0.251D+00 0.749D+00
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Coeff: -0.359D+00 0.136D+01
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Gap= 0.104 Goal= None Shift= 0.000
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RMSDP=4.17D-03 MaxDP=8.61D-02 DE=-3.61D-03 OVMax= 1.98D-01
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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= -37.6694379589739 Delta-E= 0.009514451321 Rises=F Damp=F
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DIIS: error= 2.59D-02 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 2 EnMin= -37.6789524102946 IErMin= 3 ErrMin= 2.59D-02
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ErrMax= 2.59D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-03 BMatP= 1.02D-02
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IDIUse=3 WtCom= 7.41D-01 WtEn= 2.59D-01
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Coeff-Com: -0.525D+00 0.100D+01 0.522D+00
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Coeff-En: 0.000D+00 0.688D+00 0.312D+00
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|
Coeff: -0.389D+00 0.921D+00 0.468D+00
|
||
|
Gap= 0.111 Goal= None Shift= 0.000
|
||
|
RMSDP=2.82D-03 MaxDP=5.86D-02 DE= 9.51D-03 OVMax= 1.05D-01
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -37.6852626739761 Delta-E= -0.015824715002 Rises=F Damp=F
|
||
|
DIIS: error= 7.71D-03 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -37.6852626739761 IErMin= 4 ErrMin= 7.71D-03
|
||
|
ErrMax= 7.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-04 BMatP= 7.40D-03
|
||
|
IDIUse=3 WtCom= 9.23D-01 WtEn= 7.71D-02
|
||
|
Coeff-Com: -0.315D+00 0.598D+00 0.159D+00 0.558D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.291D+00 0.552D+00 0.147D+00 0.592D+00
|
||
|
Gap= 0.111 Goal= None Shift= 0.000
|
||
|
RMSDP=4.87D-04 MaxDP=1.02D-02 DE=-1.58D-02 OVMax= 1.97D-02
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -37.6863203394665 Delta-E= -0.001057665490 Rises=F Damp=F
|
||
|
DIIS: error= 4.57D-03 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -37.6863203394665 IErMin= 5 ErrMin= 4.57D-03
|
||
|
ErrMax= 4.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-04 BMatP= 6.27D-04
|
||
|
IDIUse=3 WtCom= 9.54D-01 WtEn= 4.57D-02
|
||
|
Coeff-Com: -0.131D+00 0.254D+00 0.127D+00-0.941D+00 0.169D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.125D+00 0.242D+00 0.121D+00-0.898D+00 0.166D+01
|
||
|
Gap= 0.111 Goal= None Shift= 0.000
|
||
|
RMSDP=3.06D-04 MaxDP=5.92D-03 DE=-1.06D-03 OVMax= 1.31D-02
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -37.6867120384864 Delta-E= -0.000391699020 Rises=F Damp=F
|
||
|
DIIS: error= 2.18D-03 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -37.6867120384864 IErMin= 6 ErrMin= 2.18D-03
|
||
|
ErrMax= 2.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-05 BMatP= 2.05D-04
|
||
|
IDIUse=3 WtCom= 9.78D-01 WtEn= 2.18D-02
|
||
|
Coeff-Com: 0.796D-01-0.146D+00-0.934D-01 0.250D+00-0.154D+01 0.245D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.778D-01-0.143D+00-0.913D-01 0.245D+00-0.151D+01 0.242D+01
|
||
|
Gap= 0.109 Goal= None Shift= 0.000
|
||
|
RMSDP=5.64D-04 MaxDP=1.21D-02 DE=-3.92D-04 OVMax= 2.27D-02
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -37.6867647961385 Delta-E= -0.000052757652 Rises=F Damp=F
|
||
|
DIIS: error= 1.55D-03 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -37.6867647961385 IErMin= 7 ErrMin= 1.55D-03
|
||
|
ErrMax= 1.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-05 BMatP= 4.74D-05
|
||
|
IDIUse=3 WtCom= 9.84D-01 WtEn= 1.55D-02
|
||
|
Coeff-Com: 0.748D-02-0.146D-01-0.473D-02 0.137D+00-0.415D+00 0.738D+00
|
||
|
Coeff-Com: 0.552D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.419D+00
|
||
|
Coeff-En: 0.581D+00
|
||
|
Coeff: 0.737D-02-0.144D-01-0.466D-02 0.134D+00-0.408D+00 0.733D+00
|
||
|
Coeff: 0.553D+00
|
||
|
Gap= 0.110 Goal= None Shift= 0.000
|
||
|
RMSDP=2.37D-04 MaxDP=5.15D-03 DE=-5.28D-05 OVMax= 9.21D-03
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -37.6868364011467 Delta-E= -0.000071605008 Rises=F Damp=F
|
||
|
DIIS: error= 1.19D-04 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -37.6868364011467 IErMin= 8 ErrMin= 1.19D-04
|
||
|
ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 2.66D-05
|
||
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
|
||
|
Coeff-Com: 0.259D-03-0.674D-03 0.115D-02 0.751D-02 0.148D-01 0.153D-03
|
||
|
Coeff-Com: 0.330D-01 0.944D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: 0.258D-03-0.673D-03 0.115D-02 0.751D-02 0.148D-01 0.153D-03
|
||
|
Coeff: 0.329D-01 0.944D+00
|
||
|
Gap= 0.110 Goal= None Shift= 0.000
|
||
|
RMSDP=1.67D-05 MaxDP=3.55D-04 DE=-7.16D-05 OVMax= 6.94D-04
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -37.6868367453718 Delta-E= -0.000000344225 Rises=F Damp=F
|
||
|
DIIS: error= 3.93D-06 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -37.6868367453718 IErMin= 9 ErrMin= 3.93D-06
|
||
|
ErrMax= 3.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-10 BMatP= 1.37D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.109D-03 0.204D-03-0.216D-04 0.312D-02-0.117D-01 0.138D-01
|
||
|
Coeff-Com: 0.309D-01-0.414D+00 0.138D+01
|
||
|
Coeff: -0.109D-03 0.204D-03-0.216D-04 0.312D-02-0.117D-01 0.138D-01
|
||
|
Coeff: 0.309D-01-0.414D+00 0.138D+01
|
||
|
Gap= 0.110 Goal= None Shift= 0.000
|
||
|
RMSDP=7.49D-07 MaxDP=1.61D-05 DE=-3.44D-07 OVMax= 1.55D-05
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -37.6868367458602 Delta-E= -0.000000000488 Rises=F Damp=F
|
||
|
DIIS: error= 2.00D-06 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -37.6868367458602 IErMin=10 ErrMin= 2.00D-06
|
||
|
ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-11 BMatP= 2.97D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.849D-05-0.164D-04 0.212D-04-0.468D-03 0.180D-02-0.240D-02
|
||
|
Coeff-Com: -0.410D-02 0.722D-01-0.260D+00 0.119D+01
|
||
|
Coeff: 0.849D-05-0.164D-04 0.212D-04-0.468D-03 0.180D-02-0.240D-02
|
||
|
Coeff: -0.410D-02 0.722D-01-0.260D+00 0.119D+01
|
||
|
Gap= 0.110 Goal= None Shift= 0.000
|
||
|
RMSDP=3.25D-07 MaxDP=6.97D-06 DE=-4.88D-10 OVMax= 1.30D-05
|
||
|
|
||
|
Cycle 11 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -37.6868367459737 Delta-E= -0.000000000114 Rises=F Damp=F
|
||
|
DIIS: error= 1.21D-07 at cycle 11 NSaved= 11.
|
||
|
NSaved=11 IEnMin=11 EnMin= -37.6868367459737 IErMin=11 ErrMin= 1.21D-07
|
||
|
ErrMax= 1.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-13 BMatP= 4.22D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.127D-05-0.251D-05-0.112D-05 0.139D-05 0.361D-04 0.157D-04
|
||
|
Coeff-Com: -0.108D-03 0.154D-02-0.487D-02-0.352D-01 0.104D+01
|
||
|
Coeff: 0.127D-05-0.251D-05-0.112D-05 0.139D-05 0.361D-04 0.157D-04
|
||
|
Coeff: -0.108D-03 0.154D-02-0.487D-02-0.352D-01 0.104D+01
|
||
|
Gap= 0.110 Goal= None Shift= 0.000
|
||
|
RMSDP=1.35D-08 MaxDP=2.73D-07 DE=-1.14D-10 OVMax= 5.63D-07
|
||
|
|
||
|
Cycle 12 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -37.6868367459741 Delta-E= 0.000000000000 Rises=F Damp=F
|
||
|
DIIS: error= 2.23D-08 at cycle 12 NSaved= 12.
|
||
|
NSaved=12 IEnMin=12 EnMin= -37.6868367459741 IErMin=12 ErrMin= 2.23D-08
|
||
|
ErrMax= 2.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-15 BMatP= 1.45D-13
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.797D-07-0.157D-06 0.744D-07 0.175D-05-0.758D-05 0.862D-05
|
||
|
Coeff-Com: 0.110D-04-0.120D-03 0.301D-03 0.453D-02-0.139D+00 0.113D+01
|
||
|
Coeff: 0.797D-07-0.157D-06 0.744D-07 0.175D-05-0.758D-05 0.862D-05
|
||
|
Coeff: 0.110D-04-0.120D-03 0.301D-03 0.453D-02-0.139D+00 0.113D+01
|
||
|
Gap= 0.110 Goal= None Shift= 0.000
|
||
|
RMSDP=3.10D-09 MaxDP=6.65D-08 DE=-3.77D-13 OVMax= 1.26D-07
|
||
|
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
SCF Done: E(ROHF) = -37.6868367460 A.U. after 12 cycles
|
||
|
NFock= 12 Conv=0.31D-08 -V/T= 2.0002
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 3.767784489090D+01 PE=-8.811921278440D+01 EE= 1.275453114753D+01
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 2.0000, after 2.0000
|
||
|
Leave Link 502 at Wed Apr 3 23:30:33 2019, MaxMem= 33554432 cpu: 0.8
|
||
|
(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= 3.57D-02 ExpMax= 8.24D+03 ExpMxC= 2.81D+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 2.06D-04
|
||
|
Largest core mixing into a valence orbital is 4.34D-05
|
||
|
Largest valence mixing into a core orbital is 2.87D-04
|
||
|
Largest core mixing into a valence orbital is 1.24D-04
|
||
|
Range of M.O.s used for correlation: 2 46
|
||
|
NBasis= 46 NAE= 4 NBE= 2 NFC= 1 NFV= 0
|
||
|
NROrb= 45 NOA= 3 NOB= 1 NVA= 42 NVB= 44
|
||
|
Singles contribution to E2= -0.3223155964D-02
|
||
|
Leave Link 801 at Wed Apr 3 23:30:33 2019, MaxMem= 33554432 cpu: 0.5
|
||
|
(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= 33295089
|
||
|
LASXX= 16350 LTotXX= 16350 LenRXX= 16350
|
||
|
LTotAB= 17992 MaxLAS= 207900 LenRXY= 207900
|
||
|
NonZer= 227745 LenScr= 720896 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 945146
|
||
|
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= 33295089
|
||
|
LASXX= 5722 LTotXX= 5722 LenRXX= 69300
|
||
|
LTotAB= 5471 MaxLAS= 69300 LenRXY= 5471
|
||
|
NonZer= 75915 LenScr= 720896 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 795667
|
||
|
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 = 0.4438180548D-02 E2= -0.1308796064D-01
|
||
|
alpha-beta T2 = 0.2189451768D-01 E2= -0.5626530484D-01
|
||
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||
|
ANorm= 0.1014099359D+01
|
||
|
E2 = -0.7257642144D-01 EUMP2 = -0.37759413167419D+02
|
||
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
||
|
E(PUHF)= -0.37686836746D+02 E(PMP2)= -0.37759413167D+02
|
||
|
Leave Link 804 at Wed Apr 3 23:30:35 2019, MaxMem= 33554432 cpu: 1.1
|
||
|
(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=2533663.
|
||
|
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= 1081 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)= 0.16972329D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 1.0935579D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0709283042
|
||
|
E3= -0.15316003D-01 EROMP3= -0.37774729170D+02
|
||
|
E4(SDQ)= -0.33403034D-02 ROMP4(SDQ)= -0.37778069474D+02
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.70887616E-01 E(Corr)= -37.757724362
|
||
|
NORM(A)= 0.10133113D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||
|
NAB= 3 NAA= 3 NBB= 0.
|
||
|
Norm of the A-vectors is 9.9828434D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0724188682
|
||
|
DE(Corr)= -0.85811988E-01 E(CORR)= -37.772648734 Delta=-1.49D-02
|
||
|
NORM(A)= 0.10140071D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||
|
NAB= 3 NAA= 3 NBB= 0.
|
||
|
Norm of the A-vectors is 9.3320764D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0872746527
|
||
|
DE(Corr)= -0.86223906E-01 E(CORR)= -37.773060652 Delta=-4.12D-04
|
||
|
NORM(A)= 0.10232174D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||
|
NAB= 3 NAA= 3 NBB= 0.
|
||
|
Norm of the A-vectors is 2.5443614D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0961458494
|
||
|
DE(Corr)= -0.90855282E-01 E(CORR)= -37.777692028 Delta=-4.63D-03
|
||
|
NORM(A)= 0.10307546D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||
|
NAB= 3 NAA= 3 NBB= 0.
|
||
|
Norm of the A-vectors is 1.6770140D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0958558034
|
||
|
DE(Corr)= -0.93693872E-01 E(CORR)= -37.780530618 Delta=-2.84D-03
|
||
|
NORM(A)= 0.10305202D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||
|
NAB= 3 NAA= 3 NBB= 0.
|
||
|
Norm of the A-vectors is 1.5100763D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0925967542
|
||
|
DE(Corr)= -0.93614706E-01 E(CORR)= -37.780451452 Delta= 7.92D-05
|
||
|
NORM(A)= 0.10277141D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||
|
NAB= 3 NAA= 3 NBB= 0.
|
||
|
Norm of the A-vectors is 2.6304110D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.0926673008
|
||
|
DE(Corr)= -0.92626043E-01 E(CORR)= -37.779462789 Delta= 9.89D-04
|
||
|
NORM(A)= 0.10277874D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||
|
NAB= 3 NAA= 3 NBB= 0.
|
||
|
Norm of the A-vectors is 1.2417730D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.0926428373
|
||
|
DE(Corr)= -0.92652034E-01 E(CORR)= -37.779488780 Delta=-2.60D-05
|
||
|
NORM(A)= 0.10277629D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||
|
NAB= 3 NAA= 3 NBB= 0.
|
||
|
Norm of the A-vectors is 9.0194005D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.0926431743
|
||
|
DE(Corr)= -0.92643074E-01 E(CORR)= -37.779479820 Delta= 8.96D-06
|
||
|
NORM(A)= 0.10277632D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||
|
NAB= 3 NAA= 3 NBB= 0.
|
||
|
Norm of the A-vectors is 2.4991400D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.0926431841
|
||
|
DE(Corr)= -0.92643177E-01 E(CORR)= -37.779479923 Delta=-1.03D-07
|
||
|
NORM(A)= 0.10277633D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||
|
NAB= 3 NAA= 3 NBB= 0.
|
||
|
Norm of the A-vectors is 6.8237503D-07 conv= 1.00D-05.
|
||
|
RLE energy= -0.0926431886
|
||
|
DE(Corr)= -0.92643186E-01 E(CORR)= -37.779479932 Delta=-8.78D-09
|
||
|
NORM(A)= 0.10277633D+01
|
||
|
CI/CC converged in 11 iterations to DelEn=-8.78D-09 Conv= 1.00D-07 ErrA1= 6.82D-07 Conv= 1.00D-05
|
||
|
Largest amplitude= 7.13D-02
|
||
|
Time for triples= 5.53 seconds.
|
||
|
T4(CCSD)= -0.22412561D-02
|
||
|
T5(CCSD)= -0.15132174D-04
|
||
|
CCSD(T)= -0.37781736320D+02
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Wed Apr 3 23:30:54 2019, MaxMem= 33554432 cpu: 8.7
|
||
|
(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) (?B) (?A) (?A) (?A) (?B) (T2G) (T2G) (T2G)
|
||
|
(?B) (?A) (?A) (?A) (?B) (?B) (T2G) (T2G) (?B)
|
||
|
(T2G) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (?A)
|
||
|
(?A) (?A) (EG) (T2G) (T2G) (EG) (T2G) (?A) (?A)
|
||
|
(?A) (?A) (A2U) (?A) (?A) (A1G)
|
||
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
||
|
Alpha occ. eigenvalues -- -11.34826 -0.82105 -0.43325 -0.43325
|
||
|
Alpha virt. eigenvalues -- 0.01204 0.09447 0.09662 0.09662 0.12200
|
||
|
Alpha virt. eigenvalues -- 0.30299 0.30311 0.30311 0.30397 0.30397
|
||
|
Alpha virt. eigenvalues -- 0.53094 0.53094 0.58143 0.72700 1.01965
|
||
|
Alpha virt. eigenvalues -- 1.01965 1.03151 1.03151 1.03586 1.07901
|
||
|
Alpha virt. eigenvalues -- 1.08066 1.08066 1.08566 1.08566 1.09410
|
||
|
Alpha virt. eigenvalues -- 1.09410 2.33738 2.33738 2.36992 3.37939
|
||
|
Alpha virt. eigenvalues -- 3.37939 3.38270 3.38270 3.38392 3.43094
|
||
|
Alpha virt. eigenvalues -- 3.43369 3.43369 3.44194 3.44194 3.45578
|
||
|
Alpha virt. eigenvalues -- 3.45578 4.62755
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1G)--O (A1G)--O O O V
|
||
|
Eigenvalues -- -11.34826 -0.82105 -0.43325 -0.43325 0.01204
|
||
|
1 1 C 1S 0.97976 -0.20834 0.00000 0.00000 0.00000
|
||
|
2 2S -0.00957 0.56041 0.00000 0.00000 0.00000
|
||
|
3 3S 0.03947 0.14047 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00342 0.38853 0.00000 0.00000 0.00000
|
||
|
5 5S -0.00096 0.00608 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.19191
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.35521 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.35521 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.29384
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.50348 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.50348 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.28099
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.33383 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.33383 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.55272
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.01496 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.01496 0.00000 0.00000
|
||
|
18 10D 0 0.00013 0.00041 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 -0.00023 -0.00070 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00012 0.00112 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 -0.00021 -0.00194 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.00002 0.00175 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 0.00003 -0.00303 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 -0.00003 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00082
|
||
|
35 13F-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00004 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 0.00106
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00005 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.00333
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 -0.00001 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 0.00429
|
||
|
46 14F-3 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
6 7 8 9 10
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.09447 0.09662 0.09662 0.12200 0.30299
|
||
|
1 1 C 1S 0.07584 0.00000 0.00000 0.00000 -0.00323
|
||
|
2 2S -0.03424 0.00000 0.00000 0.00000 -0.01240
|
||
|
3 3S -0.04036 0.00000 0.00000 0.00000 0.00005
|
||
|
4 4S -1.07195 0.00000 0.00000 0.00000 0.05418
|
||
|
5 5S 1.64549 0.00000 0.00000 0.00000 -0.05160
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.20097 0.00000
|
||
|
7 6PY 0.00000 0.00000 -0.08659 0.00000 0.00000
|
||
|
8 6PZ 0.00000 -0.08659 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 -0.18865 0.00000
|
||
|
10 7PY 0.00000 0.00000 -0.03571 0.00000 0.00000
|
||
|
11 7PZ 0.00000 -0.03571 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 -0.77404 0.00000
|
||
|
13 8PY 0.00000 0.00000 -0.46168 0.00000 0.00000
|
||
|
14 8PZ 0.00000 -0.46168 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 1.12000 0.00000
|
||
|
16 9PY 0.00000 0.00000 1.22246 0.00000 0.00000
|
||
|
17 9PZ 0.00000 1.22246 0.00000 0.00000 0.00000
|
||
|
18 10D 0 -0.00036 0.00000 0.00000 0.00000 -0.01857
|
||
|
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 0.00063 0.00000 0.00000 0.00000 0.03216
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00246 0.00000 0.00000 0.00000 0.06069
|
||
|
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 -0.00426 0.00000 0.00000 0.00000 -0.10512
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.01364 0.00000 0.00000 0.00000 -0.53053
|
||
|
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 0.02362 0.00000 0.00000 0.00000 0.91890
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00064 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00130 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00026 0.00000 0.00000
|
||
|
36 13F+2 0.00000 -0.00083 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 -0.00168 0.00000
|
||
|
39 13F-3 0.00000 0.00000 -0.00102 0.00000 0.00000
|
||
|
40 14F 0 0.00000 -0.00076 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00144 0.00000
|
||
|
42 14F-1 0.00000 0.00000 -0.00031 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00098 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 -0.00186 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00120 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
(T2G)--V (T2G)--V (T2G)--V V V
|
||
|
Eigenvalues -- 0.30311 0.30311 0.30397 0.30397 0.53094
|
||
|
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 -0.22180
|
||
|
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 -0.90503
|
||
|
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 1.66376
|
||
|
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 -0.66540
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.03439 0.00000
|
||
|
19 10D+1 0.03782 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.03971 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.01985 0.00000
|
||
|
22 10D-2 0.00000 0.03782 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 -0.09977 0.00000
|
||
|
24 11D+1 -0.11992 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -0.11520 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 -0.05760 0.00000
|
||
|
27 11D-2 0.00000 -0.11992 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.91622 0.00000
|
||
|
29 12D+1 1.06059 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 1.05796 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.52898 0.00000
|
||
|
32 12D-2 0.00000 1.06059 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00317
|
||
|
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 -0.00409
|
||
|
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 -0.00957
|
||
|
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 0.01236
|
||
|
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
|
||
|
16 17 18 19 20
|
||
|
V V V V (T2G)--V
|
||
|
Eigenvalues -- 0.53094 0.58143 0.72700 1.01965 1.01965
|
||
|
1 1 C 1S 0.00000 0.00000 0.02763 0.00200 0.00000
|
||
|
2 2S 0.00000 0.00000 -1.61176 0.04812 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.35543 0.00340 0.00000
|
||
|
4 4S 0.00000 0.00000 2.83414 -0.07468 0.00000
|
||
|
5 5S 0.00000 0.00000 -1.20845 0.03380 0.00000
|
||
|
6 6PX 0.00000 -0.26652 0.00000 0.00000 0.00000
|
||
|
7 6PY -0.22180 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 -1.02138 0.00000 0.00000 0.00000
|
||
|
10 7PY -0.90503 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 1.56056 0.00000 0.00000 0.00000
|
||
|
13 8PY 1.66376 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 -0.61625 0.00000 0.00000 0.00000
|
||
|
16 9PY -0.66540 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 0.00289 0.01073 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.01989
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 -0.00501 -0.01859 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.01714 -0.61563 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 1.23075
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.02968 1.06629 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.01275 0.31217 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.62612
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 -0.02208 -0.54070 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 0.00438 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00129 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 -0.00565 0.00000 0.00000 0.00000
|
||
|
39 13F-3 -0.00500 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 -0.01100 0.00000 0.00000 0.00000
|
||
|
42 14F-1 -0.00391 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 0.01420 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.01513 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
(T2G)--V V (T2G)--V V V
|
||
|
Eigenvalues -- 1.03151 1.03151 1.03586 1.07901 1.08066
|
||
|
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 -0.00197 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.00032
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.01734 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.01603
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 -0.02967 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.02379
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.01020 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00854
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 -0.01285 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 -0.01484 0.00000 0.00000
|
||
|
21 10D+2 0.00000 -0.00742 0.00000 0.00000 0.00000
|
||
|
22 10D-2 -0.01989 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 1.06333 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 1.22783 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.61391 0.00000 0.00000 0.00000
|
||
|
27 11D-2 1.23075 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 -0.54568 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 -0.63010 0.00000 0.00000
|
||
|
31 12D+2 0.00000 -0.31505 0.00000 0.00000 0.00000
|
||
|
32 12D-2 -0.62612 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 0.08231 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.03362
|
||
|
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 -0.10626 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.13022
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 -0.65423 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.26711
|
||
|
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 0.84461 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 1.03451
|
||
|
26 27 28 29 30
|
||
|
V (A2U)--V V V V
|
||
|
Eigenvalues -- 1.08066 1.08566 1.08566 1.09410 1.09410
|
||
|
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 -0.00032 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 0.01603 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 -0.02379 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 0.00854 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 0.08236 0.00000 0.00000 -0.10683 0.00000
|
||
|
34 13F+1 0.00000 0.00000 -0.10655 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.13084
|
||
|
36 13F+2 -0.10633 0.00000 0.00000 -0.08275 0.00000
|
||
|
37 13F-2 0.00000 -0.13478 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 -0.08254 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.03378
|
||
|
40 14F 0 -0.65428 0.00000 0.00000 0.84498 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.84485 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 1.03489
|
||
|
43 14F+2 0.84468 0.00000 0.00000 0.65452 0.00000
|
||
|
44 14F-2 0.00000 1.06866 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.65442 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.26721
|
||
|
31 32 33 34 35
|
||
|
V V V (EG)--V (T2G)--V
|
||
|
Eigenvalues -- 2.33738 2.33738 2.36992 3.37939 3.37939
|
||
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00081 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 -0.00460 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 -0.00255 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.01042 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 -0.00423 0.00000
|
||
|
6 6PX 0.00000 0.00000 -1.29814 0.00000 0.00000
|
||
|
7 6PY -1.28474 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 -1.28474 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 1.56543 0.00000 0.00000
|
||
|
10 7PY 1.59438 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 1.59438 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 -0.86160 0.00000 0.00000
|
||
|
13 8PY -0.87377 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 -0.87377 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.26844 0.00000 0.00000
|
||
|
16 9PY 0.27267 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.27267 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 -0.61060 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 1.22122
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 1.05759 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.40581 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.81334
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 -0.70288 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 -0.14139 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.28310
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.24489 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 -0.00549 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 -0.00645 0.00000 0.00000
|
||
|
35 13F-1 -0.00224 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00709 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 0.00832 0.00000 0.00000
|
||
|
39 13F-3 0.00869 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00412 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00489 0.00000 0.00000
|
||
|
42 14F-1 0.00168 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 -0.00533 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 -0.00632 0.00000 0.00000
|
||
|
46 14F-3 -0.00652 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
(T2G)--V (EG)--V (T2G)--V V V
|
||
|
Eigenvalues -- 3.38270 3.38270 3.38392 3.43094 3.43369
|
||
|
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 0.00904 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00855
|
||
|
9 7PX 0.00000 0.00000 0.00000 -0.01860 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.01413
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.01189 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.01065
|
||
|
15 9PX 0.00000 0.00000 0.00000 -0.00353 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00289
|
||
|
18 10D 0 0.00000 1.05762 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 1.22123 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.61062 0.00000 0.00000 0.00000
|
||
|
22 10D-2 1.22122 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -0.70878 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 -0.81843 0.00000 0.00000
|
||
|
26 11D+2 0.00000 -0.40921 0.00000 0.00000 0.00000
|
||
|
27 11D-2 -0.81334 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.24603 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 0.28409 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.14204 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.28310 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 -0.73219
|
||
|
34 13F+1 0.00000 0.00000 0.00000 -0.73218 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 0.94525
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.94524 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 0.33871
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.33874 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 -0.43728
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 -0.43731 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
V V (A2U)--V V V
|
||
|
Eigenvalues -- 3.43369 3.44194 3.44194 3.45578 3.45578
|
||
|
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 0.00855 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 -0.01413 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 0.01065 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 -0.00289 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 0.94523
|
||
|
34 13F+1 0.00000 0.94526 0.00000 0.00000 0.00000
|
||
|
35 13F-1 -0.29891 0.00000 0.00000 1.15766 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.73217
|
||
|
37 13F-2 0.00000 0.00000 1.19567 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.73219 0.00000 0.00000 0.00000
|
||
|
39 13F-3 1.15769 0.00000 0.00000 0.29891 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 -0.43690
|
||
|
41 14F+1 0.00000 -0.43714 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.13828 0.00000 0.00000 -0.53509 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.33842
|
||
|
44 14F-2 0.00000 0.00000 -0.55295 0.00000 0.00000
|
||
|
45 14F+3 0.00000 -0.33861 0.00000 0.00000 0.00000
|
||
|
46 14F-3 -0.53555 0.00000 0.00000 -0.13816 0.00000
|
||
|
46
|
||
|
(A1G)--V
|
||
|
Eigenvalues -- 4.62755
|
||
|
1 1 C 1S 1.25546
|
||
|
2 2S 3.41032
|
||
|
3 3S -2.53431
|
||
|
4 4S -2.27467
|
||
|
5 5S 0.74267
|
||
|
6 6PX 0.00000
|
||
|
7 6PY 0.00000
|
||
|
8 6PZ 0.00000
|
||
|
9 7PX 0.00000
|
||
|
10 7PY 0.00000
|
||
|
11 7PZ 0.00000
|
||
|
12 8PX 0.00000
|
||
|
13 8PY 0.00000
|
||
|
14 8PZ 0.00000
|
||
|
15 9PX 0.00000
|
||
|
16 9PY 0.00000
|
||
|
17 9PZ 0.00000
|
||
|
18 10D 0 0.00025
|
||
|
19 10D+1 0.00000
|
||
|
20 10D-1 0.00000
|
||
|
21 10D+2 -0.00044
|
||
|
22 10D-2 0.00000
|
||
|
23 11D 0 0.00120
|
||
|
24 11D+1 0.00000
|
||
|
25 11D-1 0.00000
|
||
|
26 11D+2 -0.00207
|
||
|
27 11D-2 0.00000
|
||
|
28 12D 0 -0.00092
|
||
|
29 12D+1 0.00000
|
||
|
30 12D-1 0.00000
|
||
|
31 12D+2 0.00160
|
||
|
32 12D-2 0.00000
|
||
|
33 13F 0 0.00000
|
||
|
34 13F+1 0.00000
|
||
|
35 13F-1 0.00000
|
||
|
36 13F+2 0.00000
|
||
|
37 13F-2 0.00000
|
||
|
38 13F+3 0.00000
|
||
|
39 13F-3 0.00000
|
||
|
40 14F 0 0.00000
|
||
|
41 14F+1 0.00000
|
||
|
42 14F-1 0.00000
|
||
|
43 14F+2 0.00000
|
||
|
44 14F-2 0.00000
|
||
|
45 14F+3 0.00000
|
||
|
46 14F-3 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 1.00333
|
||
|
2 2S -0.12613 0.31415
|
||
|
3 3S 0.00941 0.07834 0.02129
|
||
|
4 4S -0.07759 0.21770 0.05471 0.15097
|
||
|
5 5S -0.00221 0.00342 0.00082 0.00236 0.00004
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00004 0.00023 0.00006 0.00016 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 -0.00008 -0.00039 -0.00011 -0.00027 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00012 0.00063 0.00016 0.00044 0.00001
|
||
|
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 0.00020 -0.00109 -0.00028 -0.00076 -0.00001
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.00038 0.00098 0.00025 0.00068 0.00001
|
||
|
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 0.00066 -0.00170 -0.00042 -0.00118 -0.00002
|
||
|
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
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.00000
|
||
|
7 6PY 0.00000 0.12618
|
||
|
8 6PZ 0.00000 0.00000 0.12618
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.17884 0.00000 0.00000 0.25349
|
||
|
11 7PZ 0.00000 0.00000 0.17884 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.11858 0.00000 0.00000 0.16808
|
||
|
14 8PZ 0.00000 0.00000 0.11858 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00531 0.00000 0.00000 0.00753
|
||
|
17 9PZ 0.00000 0.00000 0.00531 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 -0.00001 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 -0.00001
|
||
|
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 0.00000
|
||
|
39 13F-3 0.00000 0.00002 0.00000 0.00000 0.00003
|
||
|
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 -0.00001
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.25349
|
||
|
12 8PX 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.11144
|
||
|
14 8PZ 0.16808 0.00000 0.00000 0.11144
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00499 0.00000 0.00000
|
||
|
17 9PZ 0.00753 0.00000 0.00000 0.00499 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 -0.00002 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 0.00002 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 0.00002 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 -0.00001 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
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.00022
|
||
|
17 9PZ 0.00000 0.00022
|
||
|
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
|
||
|
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
|
||
|
26 27 28 29 30
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00001 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
|
||
|
31 32 33 34 35
|
||
|
31 12D+2 0.00001
|
||
|
32 12D-2 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
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
|
||
|
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
|
||
|
46
|
||
|
46 14F-3 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 1.00333
|
||
|
2 2S -0.12613 0.31415
|
||
|
3 3S 0.00941 0.07834 0.02129
|
||
|
4 4S -0.07759 0.21770 0.05471 0.15097
|
||
|
5 5S -0.00221 0.00342 0.00082 0.00236 0.00004
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00004 0.00023 0.00006 0.00016 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 -0.00008 -0.00039 -0.00011 -0.00027 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00012 0.00063 0.00016 0.00044 0.00001
|
||
|
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 0.00020 -0.00109 -0.00028 -0.00076 -0.00001
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.00038 0.00098 0.00025 0.00068 0.00001
|
||
|
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 0.00066 -0.00170 -0.00042 -0.00118 -0.00002
|
||
|
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
|
||
|
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
|
||
|
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
|
||
|
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
|
||
|
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
|
||
|
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
|
||
|
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
|
||
|
26 27 28 29 30
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00001 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
|
||
|
31 32 33 34 35
|
||
|
31 12D+2 0.00001
|
||
|
32 12D-2 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
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
|
||
|
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
|
||
|
46
|
||
|
46 14F-3 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 2.00667
|
||
|
2 2S -0.02607 0.62830
|
||
|
3 3S 0.00973 0.11987 0.04258
|
||
|
4 4S -0.02289 0.36350 0.05863 0.30194
|
||
|
5 5S -0.00030 0.00343 0.00044 0.00384 0.00008
|
||
|
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
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.00000
|
||
|
7 6PY 0.00000 0.12618
|
||
|
8 6PZ 0.00000 0.00000 0.12618
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.10938 0.00000 0.00000 0.25349
|
||
|
11 7PZ 0.00000 0.00000 0.10938 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.02632 0.00000 0.00000 0.11336
|
||
|
14 8PZ 0.00000 0.00000 0.02632 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00030 0.00000 0.00000 0.00176
|
||
|
17 9PZ 0.00000 0.00000 0.00030 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
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.25349
|
||
|
12 8PX 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.11144
|
||
|
14 8PZ 0.11336 0.00000 0.00000 0.11144
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00322 0.00000 0.00000
|
||
|
17 9PZ 0.00176 0.00000 0.00000 0.00322 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
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.00022
|
||
|
17 9PZ 0.00000 0.00022
|
||
|
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
|
||
|
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
|
||
|
26 27 28 29 30
|
||
|
26 11D+2 0.00001
|
||
|
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 0.00001 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
|
||
|
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
|
||
|
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
|
||
|
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
|
||
|
46
|
||
|
46 14F-3 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 C 1S 1.96714 0.98357 0.98357 0.00000
|
||
|
2 2S 1.08903 0.54452 0.54452 0.00000
|
||
|
3 3S 0.23126 0.11563 0.11563 0.00000
|
||
|
4 4S 0.70502 0.35251 0.35251 0.00000
|
||
|
5 5S 0.00749 0.00374 0.00374 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.26217 0.26217 0.00000 0.26217
|
||
|
8 6PZ 0.26217 0.26217 0.00000 0.26217
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.47799 0.47799 0.00000 0.47799
|
||
|
11 7PZ 0.47799 0.47799 0.00000 0.47799
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.25434 0.25434 0.00000 0.25434
|
||
|
14 8PZ 0.25434 0.25434 0.00000 0.25434
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00550 0.00550 0.00000 0.00550
|
||
|
17 9PZ 0.00550 0.00550 0.00000 0.00550
|
||
|
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 0.00001 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 0.00002 0.00001 0.00001 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00001 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00003 0.00001 0.00001 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 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
|
||
|
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>= 13.8273
|
||
|
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= -4.8134 YY= -6.8924 ZZ= -6.8924
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 1.3861 YY= -0.6930 ZZ= -0.6930
|
||
|
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= -4.7309 YYYY= -9.0319 ZZZZ= -9.0319 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -2.2936 XXZZ= -2.2936 YYZZ= -3.0106
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 0.000000000000D+00 E-N=-8.811921258762D+01 KE= 3.767784489090D+01
|
||
|
Symmetry AG KE= 3.517645382431D+01
|
||
|
Symmetry B1G KE= 2.415675288089D-37
|
||
|
Symmetry B2G KE= 2.415675288089D-37
|
||
|
Symmetry B3G KE=-6.741293428437D-54
|
||
|
Symmetry AU KE= 8.170524173948D-41
|
||
|
Symmetry B1U KE= 1.250695533295D+00
|
||
|
Symmetry B2U KE= 1.250695533295D+00
|
||
|
Symmetry B3U KE= 4.689357398091D-33
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1G)--O -11.348262 16.055695
|
||
|
2 (A1G)--O -0.821051 1.532532
|
||
|
3 O -0.433249 1.250696
|
||
|
4 O -0.433249 1.250696
|
||
|
5 V 0.012043 0.492884
|
||
|
6 V 0.094474 0.234066
|
||
|
7 V 0.096621 0.149585
|
||
|
8 V 0.096621 0.149585
|
||
|
9 V 0.121997 0.514951
|
||
|
10 V 0.302987 0.335325
|
||
|
11 (T2G)--V 0.303109 0.335638
|
||
|
12 (T2G)--V 0.303109 0.335638
|
||
|
13 (T2G)--V 0.303971 0.336495
|
||
|
14 V 0.303971 0.336495
|
||
|
15 V 0.530942 1.053132
|
||
|
16 V 0.530942 1.053132
|
||
|
17 V 0.581427 1.342247
|
||
|
18 V 0.726997 1.674903
|
||
|
19 V 1.019646 1.310292
|
||
|
20 (T2G)--V 1.019646 1.310835
|
||
|
21 (T2G)--V 1.031508 1.310835
|
||
|
22 V 1.031508 1.313022
|
||
|
23 (T2G)--V 1.035859 1.313022
|
||
|
24 V 1.079011 1.153640
|
||
|
25 V 1.080659 1.153715
|
||
|
26 V 1.080659 1.153715
|
||
|
27 (A2U)--V 1.085659 1.153733
|
||
|
28 V 1.085659 1.153733
|
||
|
29 V 1.094105 1.153688
|
||
|
30 V 1.094105 1.153688
|
||
|
31 V 2.337378 5.107983
|
||
|
32 V 2.337378 5.107983
|
||
|
33 V 2.369924 5.211485
|
||
|
34 (EG)--V 3.379388 4.584273
|
||
|
35 (T2G)--V 3.379388 4.583315
|
||
|
36 (T2G)--V 3.382697 4.583315
|
||
|
37 (EG)--V 3.382697 4.580271
|
||
|
38 (T2G)--V 3.383921 4.580271
|
||
|
39 V 3.430945 3.952590
|
||
|
40 V 3.433686 3.952688
|
||
|
41 V 3.433686 3.952688
|
||
|
42 V 3.441940 3.952722
|
||
|
43 (A2U)--V 3.441940 3.952722
|
||
|
44 V 3.455782 3.952767
|
||
|
45 V 3.455782 3.952767
|
||
|
46 (A1G)--V 4.627553 14.343738
|
||
|
Total kinetic energy from orbitals= 4.017923595749D+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 -1.322941 0.661471 0.661471
|
||
|
--------------------------------------------------------
|
||
|
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 -1.3229 -177.526 -63.346 -59.216 1.0000 0.0000 0.0000
|
||
|
1 C(13) Bbb 0.6615 88.763 31.673 29.608 0.0000 0.0000 1.0000
|
||
|
Bcc 0.6615 88.763 31.673 29.608 0.0000 1.0000 0.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Wed Apr 3 23:30:54 2019, MaxMem= 33554432 cpu: 0.4
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C1(3)\LOOS\03-Apr-20
|
||
|
19\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,3\C\\Version=ES
|
||
|
64L-G09RevD.01\HF=-37.6868367\MP2=-37.7594132\MP3=-37.7747292\PUHF=-37
|
||
|
.6868367\PMP2-0=-37.7594132\MP4SDQ=-37.7780695\CCSD=-37.7794799\CCSD(T
|
||
|
)=-37.7817363\RMSD=3.100e-09\PG=OH [O(C1)]\\@
|
||
|
|
||
|
|
||
|
WE STILL HAVE JUDGEMENT HERE,
|
||
|
THAT WE TEACH BUT BLOODY INSTRUCTIONS,
|
||
|
WHICH, BEING TAUGHT,
|
||
|
RETURN TO PLAGUE THE INVENTOR.
|
||
|
MACBETH ACT I, SCENE VII
|
||
|
Job cpu time: 0 days 0 hours 0 minutes 12.8 seconds.
|
||
|
File lengths (MBytes): RWF= 82 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Wed Apr 3 23:30:55 2019.
|