3155 lines
200 KiB
Plaintext
3155 lines
200 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=CS.inp
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Output=CS.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-191042.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 191043.
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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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26-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) 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=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Tue Mar 26 21:56:35 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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C
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S 1 CS
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Variables:
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CS 1.54093
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NAtoms= 2 NQM= 2 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 2
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IAtWgt= 12 32
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AtmWgt= 12.0000000 31.9720718
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NucSpn= 0 0
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000
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AtZNuc= 6.0000000 16.0000000
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Leave Link 101 at Tue Mar 26 21:56:35 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.000000
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2 16 0 0.000000 0.000000 1.540932
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---------------------------------------------------------------------
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Stoichiometry CS
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Framework group C*V[C*(CS)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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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 -1.120678
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2 16 0 0.000000 0.000000 0.420254
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 24.3935529 24.3935529
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Leave Link 202 at Tue Mar 26 21:56:36 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 16 primitive shells out of 86 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 -2.117774379459
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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 -2.117774379459
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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 -2.117774379459
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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 -2.117774379459
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0.1285000000D+00 0.1000000000D+01
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Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -2.117774379459
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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 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -2.117774379459
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0.3827000000D+00 0.1000000000D+01
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Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.117774379459
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0.1209000000D+00 0.1000000000D+01
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Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.117774379459
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0.1097000000D+01 0.1000000000D+01
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Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -2.117774379459
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0.3180000000D+00 0.1000000000D+01
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Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 -2.117774379459
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0.7610000000D+00 0.1000000000D+01
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Atom S2 Shell 11 S 11 bf 31 - 31 0.000000000000 0.000000000000 0.794165392297
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0.3741000000D+06 0.5425113228D-04
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0.5605000000D+05 0.4211790315D-03
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0.1276000000D+05 0.2208660086D-02
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0.3615000000D+04 0.9199598750D-02
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0.1183000000D+04 0.3213735190D-01
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0.4288000000D+03 0.9474510879D-01
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0.1678000000D+03 0.2238325198D+00
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0.6947000000D+02 0.3748153925D+00
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0.2984000000D+02 0.3296923919D+00
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0.1272000000D+02 0.8466651172D-01
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0.5244000000D+01 -0.1203631365D-02
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Atom S2 Shell 12 S 9 bf 32 - 32 0.000000000000 0.000000000000 0.794165392297
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0.3615000000D+04 -0.6417861173D-05
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0.1183000000D+04 -0.1906784738D-03
|
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0.4288000000D+03 -0.1488973130D-02
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0.1678000000D+03 -0.1015373592D-01
|
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0.6947000000D+02 -0.4321086128D-01
|
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0.2984000000D+02 -0.1051992395D+00
|
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0.1272000000D+02 0.3204684289D-01
|
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0.5244000000D+01 0.5225213045D+00
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0.2219000000D+01 0.5465588535D+00
|
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Atom S2 Shell 13 S 8 bf 33 - 33 0.000000000000 0.000000000000 0.794165392297
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0.1183000000D+04 0.4301058736D-05
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0.1678000000D+03 0.2119665796D-03
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0.6947000000D+02 0.8527390273D-03
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0.2984000000D+02 0.4419341710D-02
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0.1272000000D+02 -0.1086181378D-02
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0.5244000000D+01 -0.7362011711D-01
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0.2219000000D+01 -0.3499851706D+00
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0.3490000000D+00 0.1160022394D+01
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Atom S2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 0.794165392297
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0.7767000000D+00 0.1000000000D+01
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Atom S2 Shell 15 S 1 bf 35 - 35 0.000000000000 0.000000000000 0.794165392297
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0.1322000000D+00 0.1000000000D+01
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Atom S2 Shell 16 P 6 bf 36 - 38 0.000000000000 0.000000000000 0.794165392297
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0.5744000000D+03 0.2495012134D-02
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0.1358000000D+03 0.1985550782D-01
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0.4319000000D+02 0.9117959218D-01
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0.1587000000D+02 0.2622309055D+00
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0.6208000000D+01 0.4468316811D+00
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0.2483000000D+01 0.3655010168D+00
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Atom S2 Shell 17 P 6 bf 39 - 41 0.000000000000 0.000000000000 0.794165392297
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0.1358000000D+03 -0.7091748681D-05
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0.4319000000D+02 -0.1065836619D-02
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0.1587000000D+02 -0.5910788532D-02
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0.6208000000D+01 -0.2268816359D-01
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0.2483000000D+01 -0.1079400613D-01
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0.3229000000D+00 0.1005933734D+01
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Atom S2 Shell 18 P 1 bf 42 - 44 0.000000000000 0.000000000000 0.794165392297
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0.8688000000D+00 0.1000000000D+01
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Atom S2 Shell 19 P 1 bf 45 - 47 0.000000000000 0.000000000000 0.794165392297
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0.1098000000D+00 0.1000000000D+01
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Atom S2 Shell 20 D 1 bf 48 - 52 0.000000000000 0.000000000000 0.794165392297
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0.2690000000D+00 0.1000000000D+01
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Atom S2 Shell 21 D 1 bf 53 - 57 0.000000000000 0.000000000000 0.794165392297
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0.8190000000D+00 0.1000000000D+01
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Atom S2 Shell 22 F 1 bf 58 - 64 0.000000000000 0.000000000000 0.794165392297
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0.5570000000D+00 0.1000000000D+01
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There are 34 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 6 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 17 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 17 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 28 symmetry adapted basis functions of A1 symmetry.
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There are 6 symmetry adapted basis functions of A2 symmetry.
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There are 15 symmetry adapted basis functions of B1 symmetry.
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There are 15 symmetry adapted basis functions of B2 symmetry.
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64 basis functions, 146 primitive gaussians, 74 cartesian basis functions
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11 alpha electrons 11 beta electrons
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nuclear repulsion energy 32.9677148309 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= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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|
Integral buffers will be 131072 words long.
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|
Raffenetti 2 integral format.
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|
Two-electron integral symmetry is turned on.
|
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|
Leave Link 301 at Tue Mar 26 21:56:36 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(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= 64 RedAO= T EigKep= 3.60D-03 NBF= 28 6 15 15
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|
NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 28 6 15 15
|
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|
Leave Link 302 at Tue Mar 26 21:56:36 2019, MaxMem= 33554432 cpu: 0.1
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||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Tue Mar 26 21:56:36 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 1.10D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
||
|
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
|
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|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
Harris En= -434.971076498169
|
||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
|
||
|
(SG)
|
||
|
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA)
|
||
|
(SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG)
|
||
|
(PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PHI)
|
||
|
(PHI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (PI)
|
||
|
(PI) (SG) (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA)
|
||
|
(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG)
|
||
|
The electronic state of the initial guess is 1-SG.
|
||
|
Leave Link 401 at Tue Mar 26 21:56:37 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
|
Restricted open shell SCF:
|
||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||
|
Integral symmetry usage will be decided dynamically.
|
||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4195482.
|
||
|
IVT= 36034 IEndB= 36034 NGot= 33554432 MDV= 32390381
|
||
|
LenX= 32390381 LenY= 32384464
|
||
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||
|
Requested convergence on MAX density matrix=1.00D-06.
|
||
|
Requested convergence on energy=1.00D-06.
|
||
|
No special actions if energy rises.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -435.212483832544
|
||
|
DIIS: error= 5.05D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -435.212483832544 IErMin= 1 ErrMin= 5.05D-02
|
||
|
ErrMax= 5.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-01 BMatP= 2.29D-01
|
||
|
IDIUse=3 WtCom= 4.95D-01 WtEn= 5.05D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.451 Goal= None Shift= 0.000
|
||
|
GapD= 0.451 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||
|
RMSDP=6.00D-03 MaxDP=1.02D-01 OVMax= 2.47D-01
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -435.265015384843 Delta-E= -0.052531552299 Rises=F Damp=F
|
||
|
DIIS: error= 4.70D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -435.265015384843 IErMin= 2 ErrMin= 4.70D-02
|
||
|
ErrMax= 4.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-02 BMatP= 2.29D-01
|
||
|
IDIUse=3 WtCom= 5.30D-01 WtEn= 4.70D-01
|
||
|
Coeff-Com: 0.333D+00 0.667D+00
|
||
|
Coeff-En: 0.353D+00 0.647D+00
|
||
|
Coeff: 0.342D+00 0.658D+00
|
||
|
Gap= 0.504 Goal= None Shift= 0.000
|
||
|
RMSDP=4.01D-03 MaxDP=1.16D-01 DE=-5.25D-02 OVMax= 1.27D-01
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -435.346045938301 Delta-E= -0.081030553459 Rises=F Damp=F
|
||
|
DIIS: error= 1.31D-02 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -435.346045938301 IErMin= 3 ErrMin= 1.31D-02
|
||
|
ErrMax= 1.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-03 BMatP= 7.82D-02
|
||
|
IDIUse=3 WtCom= 8.69D-01 WtEn= 1.31D-01
|
||
|
Coeff-Com: -0.380D-01 0.151D+00 0.887D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.330D-01 0.131D+00 0.902D+00
|
||
|
Gap= 0.522 Goal= None Shift= 0.000
|
||
|
RMSDP=8.05D-04 MaxDP=1.37D-02 DE=-8.10D-02 OVMax= 4.12D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -435.351874505275 Delta-E= -0.005828566974 Rises=F Damp=F
|
||
|
DIIS: error= 3.53D-03 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -435.351874505275 IErMin= 4 ErrMin= 3.53D-03
|
||
|
ErrMax= 3.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-04 BMatP= 4.26D-03
|
||
|
IDIUse=3 WtCom= 9.65D-01 WtEn= 3.53D-02
|
||
|
Coeff-Com: 0.686D-02-0.103D+00-0.179D+00 0.128D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.662D-02-0.995D-01-0.173D+00 0.127D+01
|
||
|
Gap= 0.522 Goal= None Shift= 0.000
|
||
|
RMSDP=4.04D-04 MaxDP=1.31D-02 DE=-5.83D-03 OVMax= 1.15D-02
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -435.352346216135 Delta-E= -0.000471710860 Rises=F Damp=F
|
||
|
DIIS: error= 8.89D-04 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -435.352346216135 IErMin= 5 ErrMin= 8.89D-04
|
||
|
ErrMax= 8.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 3.10D-04
|
||
|
IDIUse=3 WtCom= 9.91D-01 WtEn= 8.89D-03
|
||
|
Coeff-Com: 0.866D-04 0.114D-01-0.219D-02-0.363D+00 0.135D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.859D-04 0.113D-01-0.217D-02-0.360D+00 0.135D+01
|
||
|
Gap= 0.521 Goal= None Shift= 0.000
|
||
|
RMSDP=1.18D-04 MaxDP=2.66D-03 DE=-4.72D-04 OVMax= 3.88D-03
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -435.352382889400 Delta-E= -0.000036673264 Rises=F Damp=F
|
||
|
DIIS: error= 2.11D-04 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -435.352382889400 IErMin= 6 ErrMin= 2.11D-04
|
||
|
ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-07 BMatP= 1.12D-05
|
||
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03
|
||
|
Coeff-Com: -0.451D-03 0.868D-02 0.172D-01-0.107D+00-0.445D-01 0.113D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.450D-03 0.867D-02 0.172D-01-0.107D+00-0.444D-01 0.113D+01
|
||
|
Gap= 0.521 Goal= None Shift= 0.000
|
||
|
RMSDP=2.62D-05 MaxDP=3.96D-04 DE=-3.67D-05 OVMax= 1.01D-03
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -435.352385645951 Delta-E= -0.000002756552 Rises=F Damp=F
|
||
|
DIIS: error= 5.35D-05 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -435.352385645951 IErMin= 7 ErrMin= 5.35D-05
|
||
|
ErrMax= 5.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-08 BMatP= 8.23D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.911D-04-0.145D-02 0.582D-03 0.394D-01-0.983D-01-0.259D+00
|
||
|
Coeff-Com: 0.132D+01
|
||
|
Coeff: -0.911D-04-0.145D-02 0.582D-03 0.394D-01-0.983D-01-0.259D+00
|
||
|
Coeff: 0.132D+01
|
||
|
Gap= 0.521 Goal= None Shift= 0.000
|
||
|
RMSDP=8.41D-06 MaxDP=1.05D-04 DE=-2.76D-06 OVMax= 3.24D-04
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -435.352385865945 Delta-E= -0.000000219993 Rises=F Damp=F
|
||
|
DIIS: error= 4.59D-06 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -435.352385865945 IErMin= 8 ErrMin= 4.59D-06
|
||
|
ErrMax= 4.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-10 BMatP= 6.10D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.293D-04-0.237D-03-0.684D-03 0.114D-02 0.677D-02-0.296D-01
|
||
|
Coeff-Com: -0.257D-01 0.105D+01
|
||
|
Coeff: 0.293D-04-0.237D-03-0.684D-03 0.114D-02 0.677D-02-0.296D-01
|
||
|
Coeff: -0.257D-01 0.105D+01
|
||
|
Gap= 0.521 Goal= None Shift= 0.000
|
||
|
RMSDP=9.22D-07 MaxDP=1.35D-05 DE=-2.20D-07 OVMax= 2.90D-05
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -435.352385867950 Delta-E= -0.000000002005 Rises=F Damp=F
|
||
|
DIIS: error= 1.10D-06 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -435.352385867950 IErMin= 9 ErrMin= 1.10D-06
|
||
|
ErrMax= 1.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-11 BMatP= 9.29D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.943D-06 0.375D-04 0.252D-04-0.101D-02 0.157D-02 0.106D-01
|
||
|
Coeff-Com: -0.372D-01-0.116D+00 0.114D+01
|
||
|
Coeff: -0.943D-06 0.375D-04 0.252D-04-0.101D-02 0.157D-02 0.106D-01
|
||
|
Coeff: -0.372D-01-0.116D+00 0.114D+01
|
||
|
Gap= 0.521 Goal= None Shift= 0.000
|
||
|
RMSDP=2.03D-07 MaxDP=4.14D-06 DE=-2.01D-09 OVMax= 5.30D-06
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -435.352385868015 Delta-E= -0.000000000065 Rises=F Damp=F
|
||
|
DIIS: error= 1.22D-07 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -435.352385868015 IErMin=10 ErrMin= 1.22D-07
|
||
|
ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-13 BMatP= 3.21D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.357D-06-0.407D-05-0.787D-06 0.180D-03-0.382D-03-0.124D-02
|
||
|
Coeff-Com: 0.573D-02 0.121D-01-0.204D+00 0.119D+01
|
||
|
Coeff: 0.357D-06-0.407D-05-0.787D-06 0.180D-03-0.382D-03-0.124D-02
|
||
|
Coeff: 0.573D-02 0.121D-01-0.204D+00 0.119D+01
|
||
|
Gap= 0.521 Goal= None Shift= 0.000
|
||
|
RMSDP=1.61D-08 MaxDP=2.56D-07 DE=-6.54D-11 OVMax= 3.92D-07
|
||
|
|
||
|
Cycle 11 Pass 1 IDiag 1:
|
||
|
E= -435.352385868014 Delta-E= 0.000000000001 Rises=F Damp=F
|
||
|
DIIS: error= 1.52D-08 at cycle 11 NSaved= 11.
|
||
|
NSaved=11 IEnMin=10 EnMin= -435.352385868015 IErMin=11 ErrMin= 1.52D-08
|
||
|
ErrMax= 1.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-15 BMatP= 3.88D-13
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.938D-07 0.421D-06-0.257D-07-0.265D-04 0.607D-04 0.122D-03
|
||
|
Coeff-Com: -0.707D-03-0.130D-02 0.257D-01-0.256D+00 0.123D+01
|
||
|
Coeff: -0.938D-07 0.421D-06-0.257D-07-0.265D-04 0.607D-04 0.122D-03
|
||
|
Coeff: -0.707D-03-0.130D-02 0.257D-01-0.256D+00 0.123D+01
|
||
|
Gap= 0.521 Goal= None Shift= 0.000
|
||
|
RMSDP=3.09D-09 MaxDP=4.12D-08 DE= 9.09D-13 OVMax= 8.14D-08
|
||
|
|
||
|
SCF Done: E(ROHF) = -435.352385868 A.U. after 11 cycles
|
||
|
NFock= 11 Conv=0.31D-08 -V/T= 2.0002
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 4.352786371745D+02 PE=-1.100718821154D+03 EE= 1.971200832809D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Tue Mar 26 21:56:40 2019, MaxMem= 33554432 cpu: 0.7
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
ExpMin= 1.10D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
Largest valence mixing into a core orbital is 4.79D-04
|
||
|
Largest core mixing into a valence orbital is 1.25D-04
|
||
|
Largest valence mixing into a core orbital is 4.79D-04
|
||
|
Largest core mixing into a valence orbital is 1.25D-04
|
||
|
Range of M.O.s used for correlation: 7 64
|
||
|
NBasis= 64 NAE= 11 NBE= 11 NFC= 6 NFV= 0
|
||
|
NROrb= 58 NOA= 5 NOB= 5 NVA= 53 NVB= 53
|
||
|
Singles contribution to E2= -0.5138404312D-15
|
||
|
Leave Link 801 at Tue Mar 26 21:56:41 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= 5 LenV= 33237683
|
||
|
LASXX= 116060 LTotXX= 116060 LenRXX= 116060
|
||
|
LTotAB= 124767 MaxLAS= 804750 LenRXY= 804750
|
||
|
NonZer= 854340 LenScr= 1769472 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 2690282
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 5.
|
||
|
(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= 5 LenV= 33237683
|
||
|
LASXX= 116060 LTotXX= 116060 LenRXX= 804750
|
||
|
LTotAB= 103811 MaxLAS= 804750 LenRXY= 103811
|
||
|
NonZer= 854340 LenScr= 1769472 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 2678033
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 5.
|
||
|
(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 = 0.1856710370D-01 E2= -0.3735236981D-01
|
||
|
alpha-beta T2 = 0.1042884431D+00 E2= -0.2284645265D+00
|
||
|
beta-beta T2 = 0.1856710370D-01 E2= -0.3735236981D-01
|
||
|
ANorm= 0.1068373835D+01
|
||
|
E2 = -0.3031692661D+00 EUMP2 = -0.43565555513413D+03
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.43535238587D+03 E(PMP2)= -0.43565555513D+03
|
||
|
Leave Link 804 at Tue Mar 26 21:56:43 2019, MaxMem= 33554432 cpu: 2.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
Frozen-core window: NFC= 6 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=4112034.
|
||
|
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= 2080 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= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
MP4(R+Q)= 0.23932018D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 1.1037631D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2917999517
|
||
|
E3= -0.12119724D-01 EROMP3= -0.43566767486D+03
|
||
|
E4(SDQ)= -0.57887290D-02 ROMP4(SDQ)= -0.43567346359D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.29135697 E(Corr)= -435.64374284
|
||
|
NORM(A)= 0.10624083D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 4.1798065D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2957756631
|
||
|
DE(Corr)= -0.30316987 E(CORR)= -435.65555574 Delta=-1.18D-02
|
||
|
NORM(A)= 0.10640739D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 2.8997616D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3061070251
|
||
|
DE(Corr)= -0.30796185 E(CORR)= -435.66034772 Delta=-4.79D-03
|
||
|
NORM(A)= 0.10701391D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 2.0566377D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3165109309
|
||
|
DE(Corr)= -0.31084788 E(CORR)= -435.66323375 Delta=-2.89D-03
|
||
|
NORM(A)= 0.10805328D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 3.8052164D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3195541010
|
||
|
DE(Corr)= -0.31757799 E(CORR)= -435.66996386 Delta=-6.73D-03
|
||
|
NORM(A)= 0.10845528D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 1.2528514D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3190420121
|
||
|
DE(Corr)= -0.31933640 E(CORR)= -435.67172227 Delta=-1.76D-03
|
||
|
NORM(A)= 0.10841861D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 2.0330634D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.3190125142
|
||
|
DE(Corr)= -0.31899710 E(CORR)= -435.67138297 Delta= 3.39D-04
|
||
|
NORM(A)= 0.10842423D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 8.9654426D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3190190769
|
||
|
DE(Corr)= -0.31902326 E(CORR)= -435.67140913 Delta=-2.62D-05
|
||
|
NORM(A)= 0.10842424D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 2.4385539D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3190171745
|
||
|
DE(Corr)= -0.31901550 E(CORR)= -435.67140136 Delta= 7.76D-06
|
||
|
NORM(A)= 0.10842418D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 7.9676568D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3190167697
|
||
|
DE(Corr)= -0.31901680 E(CORR)= -435.67140266 Delta=-1.30D-06
|
||
|
NORM(A)= 0.10842412D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 2.6712817D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3190170038
|
||
|
DE(Corr)= -0.31901664 E(CORR)= -435.67140251 Delta= 1.59D-07
|
||
|
NORM(A)= 0.10842422D+01
|
||
|
Iteration Nr. 12
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 7.9751057D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.3190170137
|
||
|
DE(Corr)= -0.31901700 E(CORR)= -435.67140286 Delta=-3.59D-07
|
||
|
NORM(A)= 0.10842423D+01
|
||
|
Iteration Nr. 13
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 3.2922922D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.3190170052
|
||
|
DE(Corr)= -0.31901697 E(CORR)= -435.67140284 Delta= 2.34D-08
|
||
|
NORM(A)= 0.10842424D+01
|
||
|
CI/CC converged in 13 iterations to DelEn= 2.34D-08 Conv= 1.00D-07 ErrA1= 3.29D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 9.25D-02
|
||
|
Time for triples= 98.89 seconds.
|
||
|
T4(CCSD)= -0.22983351D-01
|
||
|
T5(CCSD)= 0.16951333D-02
|
||
|
CCSD(T)= -0.43569269106D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Tue Mar 26 22:33:01 2019, MaxMem= 33554432 cpu: 106.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
|
||
|
(PI)
|
||
|
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA)
|
||
|
(PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG)
|
||
|
(PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI)
|
||
|
(SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (PI)
|
||
|
(PI) (SG) (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA)
|
||
|
(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG)
|
||
|
The electronic state is 1-SG.
|
||
|
Alpha occ. eigenvalues -- -91.99940 -11.35618 -9.00632 -6.68634 -6.68535
|
||
|
Alpha occ. eigenvalues -- -6.68535 -1.09804 -0.69167 -0.46986 -0.46076
|
||
|
Alpha occ. eigenvalues -- -0.46076
|
||
|
Alpha virt. eigenvalues -- 0.06025 0.06025 0.20887 0.35407 0.39057
|
||
|
Alpha virt. eigenvalues -- 0.39057 0.43812 0.49637 0.49637 0.51210
|
||
|
Alpha virt. eigenvalues -- 0.51210 0.55563 0.64102 0.64102 0.76706
|
||
|
Alpha virt. eigenvalues -- 0.91491 0.91491 1.12004 1.21360 1.21360
|
||
|
Alpha virt. eigenvalues -- 1.31555 1.78414 1.78414 1.79187 1.79187
|
||
|
Alpha virt. eigenvalues -- 1.89227 1.89227 1.93714 1.95795 1.95795
|
||
|
Alpha virt. eigenvalues -- 2.07582 2.16674 2.16674 2.24305 2.24305
|
||
|
Alpha virt. eigenvalues -- 2.54484 2.54484 2.76192 2.79274 2.95439
|
||
|
Alpha virt. eigenvalues -- 2.95439 3.17011 3.17011 3.33110 3.33110
|
||
|
Alpha virt. eigenvalues -- 3.46379 3.46379 3.62479 3.78937 3.87651
|
||
|
Alpha virt. eigenvalues -- 3.87651 4.19253 7.77365
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
O O O O O
|
||
|
Eigenvalues -- -91.99940 -11.35618 -9.00632 -6.68634 -6.68535
|
||
|
1 1 C 1S -0.00001 0.97935 -0.00040 0.00056 0.00000
|
||
|
2 2S -0.00007 -0.00953 0.00063 -0.00140 0.00000
|
||
|
3 3S 0.00001 0.04001 0.00000 -0.00033 0.00000
|
||
|
4 4S 0.00003 0.00041 -0.00181 -0.00384 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.00004
|
||
|
7 5PZ 0.00000 0.00286 0.00025 -0.00049 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00053
|
||
|
10 6PZ -0.00005 -0.00303 0.00032 -0.00198 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.00021
|
||
|
13 7PZ 0.00001 -0.00039 -0.00070 -0.00202 0.00000
|
||
|
14 8D 0 0.00000 0.00059 0.00007 -0.00006 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00004
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.00001 -0.00102 0.00004 -0.00068 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00050
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00001 -0.00018 0.00000 0.00011 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00007
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 S 1S 0.99924 0.00002 -0.27687 0.00002 0.00000
|
||
|
32 2S 0.00325 0.00068 0.98591 0.00012 0.00000
|
||
|
33 3S 0.00033 0.00205 -0.00872 -0.00096 0.00000
|
||
|
34 4S -0.00069 -0.00057 0.06995 -0.00072 0.00000
|
||
|
35 5S -0.00010 0.00151 0.00424 0.00484 0.00000
|
||
|
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 6PY 0.00000 0.00000 0.00000 0.00000 0.97100
|
||
|
38 6PZ -0.00004 -0.00001 0.00061 0.97073 0.00000
|
||
|
39 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 7PY 0.00000 0.00000 0.00000 0.00000 -0.00605
|
||
|
41 7PZ -0.00008 -0.00265 -0.00017 -0.00712 0.00000
|
||
|
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 8PY 0.00000 0.00000 0.00000 0.00000 0.06223
|
||
|
44 8PZ 0.00005 -0.00010 -0.00023 0.06267 0.00000
|
||
|
45 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00190
|
||
|
47 9PZ 0.00002 -0.00047 -0.00095 -0.00018 0.00000
|
||
|
48 10D 0 0.00003 0.00097 0.00030 0.00134 0.00000
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00028
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.00036 0.00009 -0.00035 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00024
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 -0.00001 0.00001 -0.00016 0.00004 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00008
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
O O O O O
|
||
|
Eigenvalues -- -6.68535 -1.09804 -0.69167 -0.46986 -0.46076
|
||
|
1 1 C 1S 0.00000 -0.12379 0.13748 -0.08709 0.00000
|
||
|
2 2S 0.00000 0.29269 -0.36605 0.23743 0.00000
|
||
|
3 3S 0.00000 0.06795 -0.09110 0.06419 0.00000
|
||
|
4 4S 0.00000 0.09107 -0.21729 0.37790 0.00000
|
||
|
5 5PX -0.00004 0.00000 0.00000 0.00000 0.14412
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.09840 0.00107 -0.26652 0.00000
|
||
|
8 6PX 0.00053 0.00000 0.00000 0.00000 0.20470
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.12190 0.00574 -0.32665 0.00000
|
||
|
11 7PX -0.00021 0.00000 0.00000 0.00000 0.11753
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.01663 0.01818 -0.17277 0.00000
|
||
|
14 8D 0 0.00000 0.01768 -0.00485 -0.01783 0.00000
|
||
|
15 8D+1 0.00004 0.00000 0.00000 0.00000 0.01765
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.02332 -0.00298 -0.01971 0.00000
|
||
|
20 9D+1 0.00050 0.00000 0.00000 0.00000 0.03937
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00623 -0.00279 -0.00164 0.00000
|
||
|
25 10F+1 0.00007 0.00000 0.00000 0.00000 0.00708
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 S 1S 0.00000 0.06147 0.04813 0.00082 0.00000
|
||
|
32 2S 0.00000 -0.23538 -0.18308 -0.01116 0.00000
|
||
|
33 3S 0.00000 0.44470 0.37934 -0.00584 0.00000
|
||
|
34 4S 0.00000 0.05337 0.05344 0.00416 0.00000
|
||
|
35 5S 0.00000 0.19760 0.33964 0.12474 0.00000
|
||
|
36 6PX 0.97100 0.00000 0.00000 0.00000 -0.20665
|
||
|
37 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PZ 0.00000 0.07602 -0.14109 -0.15034 0.00000
|
||
|
39 7PX -0.00605 0.00000 0.00000 0.00000 0.45424
|
||
|
40 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PZ 0.00000 -0.09776 0.28013 0.31110 0.00000
|
||
|
42 8PX 0.06223 0.00000 0.00000 0.00000 0.18255
|
||
|
43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8PZ 0.00000 -0.05669 0.12358 0.13496 0.00000
|
||
|
45 9PX 0.00190 0.00000 0.00000 0.00000 0.27044
|
||
|
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9PZ 0.00000 -0.01174 0.09167 0.14229 0.00000
|
||
|
48 10D 0 0.00000 0.01547 -0.02034 -0.02180 0.00000
|
||
|
49 10D+1 0.00028 0.00000 0.00000 0.00000 -0.03809
|
||
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.03411 -0.02959 -0.03178 0.00000
|
||
|
54 11D+1 0.00024 0.00000 0.00000 0.00000 -0.03181
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 -0.01022 0.00682 0.01062 0.00000
|
||
|
59 12F+1 -0.00008 0.00000 0.00000 0.00000 0.01198
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
O V V V V
|
||
|
Eigenvalues -- -0.46076 0.06025 0.06025 0.20887 0.35407
|
||
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.06223 0.01212
|
||
|
2 2S 0.00000 0.00000 0.00000 0.22685 -0.24328
|
||
|
3 3S 0.00000 0.00000 0.00000 0.02824 -0.10576
|
||
|
4 4S 0.00000 0.00000 0.00000 3.36442 3.53384
|
||
|
5 5PX 0.00000 0.24368 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.14412 0.00000 0.24368 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.08406 -0.15901
|
||
|
8 6PX 0.00000 0.30962 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.20470 0.00000 0.30962 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.42243 0.15557
|
||
|
11 7PX 0.00000 0.64086 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.11753 0.00000 0.64086 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 1.83934 2.46513
|
||
|
14 8D 0 0.00000 0.00000 0.00000 -0.00365 -0.02655
|
||
|
15 8D+1 0.00000 -0.00065 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.01765 0.00000 -0.00065 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
19 9D 0 0.00000 0.00000 0.00000 0.23164 0.39788
|
||
|
20 9D+1 0.00000 0.03077 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.03937 0.00000 0.03077 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.01544 0.04952
|
||
|
25 10F+1 0.00000 0.00092 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00708 0.00000 0.00092 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 S 1S 0.00000 0.00000 0.00000 -0.01857 -0.03192
|
||
|
32 2S 0.00000 0.00000 0.00000 0.13894 -0.06240
|
||
|
33 3S 0.00000 0.00000 0.00000 -0.01926 -0.61865
|
||
|
34 4S 0.00000 0.00000 0.00000 0.03265 0.07979
|
||
|
35 5S 0.00000 0.00000 0.00000 -3.36316 -2.82736
|
||
|
36 6PX 0.00000 0.11912 0.00000 0.00000 0.00000
|
||
|
37 6PY -0.20665 0.00000 0.11912 0.00000 0.00000
|
||
|
38 6PZ 0.00000 0.00000 0.00000 -0.01192 0.07041
|
||
|
39 7PX 0.00000 -0.24922 0.00000 0.00000 0.00000
|
||
|
40 7PY 0.45424 0.00000 -0.24922 0.00000 0.00000
|
||
|
41 7PZ 0.00000 0.00000 0.00000 0.27432 0.62572
|
||
|
42 8PX 0.00000 -0.11606 0.00000 0.00000 0.00000
|
||
|
43 8PY 0.18255 0.00000 -0.11606 0.00000 0.00000
|
||
|
44 8PZ 0.00000 0.00000 0.00000 -0.00488 -0.12781
|
||
|
45 9PX 0.00000 -0.56190 0.00000 0.00000 0.00000
|
||
|
46 9PY 0.27044 0.00000 -0.56190 0.00000 0.00000
|
||
|
47 9PZ 0.00000 0.00000 0.00000 2.57107 1.40674
|
||
|
48 10D 0 0.00000 0.00000 0.00000 -0.22213 -0.77295
|
||
|
49 10D+1 0.00000 -0.08461 0.00000 0.00000 0.00000
|
||
|
50 10D-1 -0.03809 0.00000 -0.08461 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
53 11D 0 0.00000 0.00000 0.00000 0.11038 -0.12639
|
||
|
54 11D+1 0.00000 -0.06818 0.00000 0.00000 0.00000
|
||
|
55 11D-1 -0.03181 0.00000 -0.06818 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 0.00000 0.04592 0.08170
|
||
|
59 12F+1 0.00000 0.00807 0.00000 0.00000 0.00000
|
||
|
60 12F-1 0.01198 0.00000 0.00807 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.39057 0.39057 0.43812 0.49637 0.49637
|
||
|
1 1 C 1S 0.00000 0.00000 -0.05917 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.44143 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.07127 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.62589 0.00000 0.00000
|
||
|
5 5PX 0.00000 -0.06142 0.00000 0.00000 0.00000
|
||
|
6 5PY -0.06142 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 -0.03816 0.00000 0.00000
|
||
|
8 6PX 0.00000 -0.32115 0.00000 0.00000 0.00000
|
||
|
9 6PY -0.32115 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 -0.44521 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.48243 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.48243 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 1.06639 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 -0.03783 0.00000 0.00000
|
||
|
15 8D+1 0.00000 -0.01342 0.00000 0.00000 0.00000
|
||
|
16 8D-1 -0.01342 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 -0.00106 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00106
|
||
|
19 9D 0 0.00000 0.00000 0.06638 0.00000 0.00000
|
||
|
20 9D+1 0.00000 -0.08737 0.00000 0.00000 0.00000
|
||
|
21 9D-1 -0.08737 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.20177 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.20177
|
||
|
24 10F 0 0.00000 0.00000 0.00661 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00363 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00363 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00625 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00625
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 S 1S 0.00000 0.00000 0.02472 0.00000 0.00000
|
||
|
32 2S 0.00000 0.00000 0.05289 0.00000 0.00000
|
||
|
33 3S 0.00000 0.00000 0.48845 0.00000 0.00000
|
||
|
34 4S 0.00000 0.00000 -0.03168 0.00000 0.00000
|
||
|
35 5S 0.00000 0.00000 -0.90118 0.00000 0.00000
|
||
|
36 6PX 0.00000 0.11066 0.00000 0.00000 0.00000
|
||
|
37 6PY 0.11066 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PZ 0.00000 0.00000 -0.10641 0.00000 0.00000
|
||
|
39 7PX 0.00000 -0.93632 0.00000 0.00000 0.00000
|
||
|
40 7PY -0.93632 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PZ 0.00000 0.00000 0.69615 0.00000 0.00000
|
||
|
42 8PX 0.00000 -0.02432 0.00000 0.00000 0.00000
|
||
|
43 8PY -0.02432 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8PZ 0.00000 0.00000 0.07473 0.00000 0.00000
|
||
|
45 9PX 0.00000 1.01467 0.00000 0.00000 0.00000
|
||
|
46 9PY 1.01467 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9PZ 0.00000 0.00000 -0.88297 0.00000 0.00000
|
||
|
48 10D 0 0.00000 0.00000 0.38290 0.00000 0.00000
|
||
|
49 10D+1 0.00000 0.18568 0.00000 0.00000 0.00000
|
||
|
50 10D-1 0.18568 0.00000 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.84086 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.84086
|
||
|
53 11D 0 0.00000 0.00000 0.00439 0.00000 0.00000
|
||
|
54 11D+1 0.00000 0.04660 0.00000 0.00000 0.00000
|
||
|
55 11D-1 0.04660 0.00000 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.13014 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.13014
|
||
|
58 12F 0 0.00000 0.00000 -0.04757 0.00000 0.00000
|
||
|
59 12F+1 0.00000 -0.00594 0.00000 0.00000 0.00000
|
||
|
60 12F-1 -0.00594 0.00000 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 -0.00623 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 -0.00623
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.51210 0.51210 0.55563 0.64102 0.64102
|
||
|
1 1 C 1S 0.00000 0.00000 -0.02799 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.55866 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.09033 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.17866 0.00000 0.00000
|
||
|
5 5PX -0.19839 0.00000 0.00000 0.00000 0.17098
|
||
|
6 5PY 0.00000 -0.19839 0.00000 0.17098 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.22082 0.00000 0.00000
|
||
|
8 6PX -0.68311 0.00000 0.00000 0.00000 0.54872
|
||
|
9 6PY 0.00000 -0.68311 0.00000 0.54872 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.36469 0.00000 0.00000
|
||
|
11 7PX 1.54925 0.00000 0.00000 0.00000 -0.03260
|
||
|
12 7PY 0.00000 1.54925 0.00000 -0.03260 0.00000
|
||
|
13 7PZ 0.00000 0.00000 -0.43734 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 -0.00274 0.00000 0.00000
|
||
|
15 8D+1 -0.02838 0.00000 0.00000 0.00000 -0.01257
|
||
|
16 8D-1 0.00000 -0.02838 0.00000 -0.01257 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 -0.27365 0.00000 0.00000
|
||
|
20 9D+1 0.13256 0.00000 0.00000 0.00000 -0.17464
|
||
|
21 9D-1 0.00000 0.13256 0.00000 -0.17464 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00238 0.00000 0.00000
|
||
|
25 10F+1 0.02260 0.00000 0.00000 0.00000 0.00432
|
||
|
26 10F-1 0.00000 0.02260 0.00000 0.00432 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 S 1S 0.00000 0.00000 -0.04554 0.00000 0.00000
|
||
|
32 2S 0.00000 0.00000 -0.03754 0.00000 0.00000
|
||
|
33 3S 0.00000 0.00000 -0.81553 0.00000 0.00000
|
||
|
34 4S 0.00000 0.00000 -0.05265 0.00000 0.00000
|
||
|
35 5S 0.00000 0.00000 1.35726 0.00000 0.00000
|
||
|
36 6PX -0.09365 0.00000 0.00000 0.00000 -0.00831
|
||
|
37 6PY 0.00000 -0.09365 0.00000 -0.00831 0.00000
|
||
|
38 6PZ 0.00000 0.00000 -0.12305 0.00000 0.00000
|
||
|
39 7PX 0.65808 0.00000 0.00000 0.00000 0.22361
|
||
|
40 7PY 0.00000 0.65808 0.00000 0.22361 0.00000
|
||
|
41 7PZ 0.00000 0.00000 0.67028 0.00000 0.00000
|
||
|
42 8PX 0.04746 0.00000 0.00000 0.00000 -0.01449
|
||
|
43 8PY 0.00000 0.04746 0.00000 -0.01449 0.00000
|
||
|
44 8PZ 0.00000 0.00000 0.08006 0.00000 0.00000
|
||
|
45 9PX -1.36069 0.00000 0.00000 0.00000 -0.33826
|
||
|
46 9PY 0.00000 -1.36069 0.00000 -0.33826 0.00000
|
||
|
47 9PZ 0.00000 0.00000 -1.07060 0.00000 0.00000
|
||
|
48 10D 0 0.00000 0.00000 0.34459 0.00000 0.00000
|
||
|
49 10D+1 0.37231 0.00000 0.00000 0.00000 0.83038
|
||
|
50 10D-1 0.00000 0.37231 0.00000 0.83038 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.00000 0.07222 0.00000 0.00000
|
||
|
54 11D+1 0.02489 0.00000 0.00000 0.00000 0.14948
|
||
|
55 11D-1 0.00000 0.02489 0.00000 0.14948 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 -0.01105 0.00000 0.00000
|
||
|
59 12F+1 -0.05289 0.00000 0.00000 0.00000 0.02684
|
||
|
60 12F-1 0.00000 -0.05289 0.00000 0.02684 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.76706 0.91491 0.91491 1.12004 1.21360
|
||
|
1 1 C 1S -0.05689 0.00000 0.00000 0.01076 0.00000
|
||
|
2 2S 0.68298 0.00000 0.00000 -0.85280 0.00000
|
||
|
3 3S 0.30707 0.00000 0.00000 -0.26558 0.00000
|
||
|
4 4S -7.98994 0.00000 0.00000 -0.79914 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.05462
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.11887 0.00000 0.00000 -0.15441 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.20868
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ -1.22228 0.00000 0.00000 -0.73748 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.88401
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ -3.37100 0.00000 0.00000 0.23777 0.00000
|
||
|
14 8D 0 -0.03578 0.00000 0.00000 0.01320 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.03418
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 -0.03051 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 -0.03051 0.00000 0.00000
|
||
|
19 9D 0 -0.82124 0.00000 0.00000 0.65447 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 1.56657
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 1.01849 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 1.01849 0.00000 0.00000
|
||
|
24 10F 0 -0.10285 0.00000 0.00000 0.04082 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.04459
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.01008 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.01008 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 S 1S -0.07164 0.00000 0.00000 -0.03264 0.00000
|
||
|
32 2S -0.12210 0.00000 0.00000 -0.25897 0.00000
|
||
|
33 3S -1.47607 0.00000 0.00000 -1.06608 0.00000
|
||
|
34 4S -0.37697 0.00000 0.00000 -0.10327 0.00000
|
||
|
35 5S 8.57936 0.00000 0.00000 1.91129 0.00000
|
||
|
36 6PX 0.00000 0.00000 0.00000 0.00000 0.04501
|
||
|
37 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PZ -0.08011 0.00000 0.00000 0.14220 0.00000
|
||
|
39 7PX 0.00000 0.00000 0.00000 0.00000 -0.59950
|
||
|
40 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PZ -1.63624 0.00000 0.00000 0.01961 0.00000
|
||
|
42 8PX 0.00000 0.00000 0.00000 0.00000 -0.02217
|
||
|
43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8PZ 0.24386 0.00000 0.00000 -0.19484 0.00000
|
||
|
45 9PX 0.00000 0.00000 0.00000 0.00000 -0.63474
|
||
|
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9PZ -3.28982 0.00000 0.00000 -1.21720 0.00000
|
||
|
48 10D 0 1.01927 0.00000 0.00000 1.13009 0.00000
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 1.21663
|
||
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00000 -0.43000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 -0.43000 0.00000 0.00000
|
||
|
53 11D 0 0.08159 0.00000 0.00000 0.11154 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 -0.01107
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00000 -0.06902 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 -0.06902 0.00000 0.00000
|
||
|
58 12F 0 -0.25411 0.00000 0.00000 0.11027 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 -0.00272
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 -0.06091 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 -0.06091 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.21360 1.31555 1.78414 1.78414 1.79187
|
||
|
1 1 C 1S 0.00000 -0.02176 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.42166 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.04624 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 5.80207 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.11582 0.00000
|
||
|
6 5PY 0.05462 0.00000 0.11582 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.26366 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 -0.12634 0.00000
|
||
|
9 6PY 0.20868 0.00000 -0.12634 0.00000 0.00000
|
||
|
10 6PZ 0.00000 1.57116 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 -0.24110 0.00000
|
||
|
12 7PY 0.88401 0.00000 -0.24110 0.00000 0.00000
|
||
|
13 7PZ 0.00000 2.92904 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 -0.00196 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 -0.11189 0.00000
|
||
|
16 8D-1 -0.03418 0.00000 -0.11189 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.02530
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 1.92077 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.06795 0.00000
|
||
|
21 9D-1 1.56657 0.00000 0.06795 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.03041
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.10288 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 -0.15166 0.00000
|
||
|
26 10F-1 0.04459 0.00000 -0.15166 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.07279
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 S 1S 0.00000 -0.02897 0.00000 0.00000 0.00000
|
||
|
32 2S 0.00000 -0.12165 0.00000 0.00000 0.00000
|
||
|
33 3S 0.00000 -0.70223 0.00000 0.00000 0.00000
|
||
|
34 4S 0.00000 0.17984 0.00000 0.00000 0.00000
|
||
|
35 5S 0.00000 -5.75961 0.00000 0.00000 0.00000
|
||
|
36 6PX 0.00000 0.00000 0.00000 0.04620 0.00000
|
||
|
37 6PY 0.04501 0.00000 0.04620 0.00000 0.00000
|
||
|
38 6PZ 0.00000 -0.00848 0.00000 0.00000 0.00000
|
||
|
39 7PX 0.00000 0.00000 0.00000 0.14410 0.00000
|
||
|
40 7PY -0.59950 0.00000 0.14410 0.00000 0.00000
|
||
|
41 7PZ 0.00000 2.70841 0.00000 0.00000 0.00000
|
||
|
42 8PX 0.00000 0.00000 0.00000 -0.14208 0.00000
|
||
|
43 8PY -0.02217 0.00000 -0.14208 0.00000 0.00000
|
||
|
44 8PZ 0.00000 -0.10990 0.00000 0.00000 0.00000
|
||
|
45 9PX 0.00000 0.00000 0.00000 0.11842 0.00000
|
||
|
46 9PY -0.63474 0.00000 0.11842 0.00000 0.00000
|
||
|
47 9PZ 0.00000 1.97787 0.00000 0.00000 0.00000
|
||
|
48 10D 0 0.00000 -1.66988 0.00000 0.00000 0.00000
|
||
|
49 10D+1 0.00000 0.00000 0.00000 -0.92827 0.00000
|
||
|
50 10D-1 1.21663 0.00000 -0.92827 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 -0.83653
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.17994 0.00000 0.00000 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.00000 1.12876 0.00000
|
||
|
55 11D-1 -0.01107 0.00000 1.12876 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 1.18577
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.01127 0.00000 0.00000 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 -0.23187 0.00000
|
||
|
60 12F-1 -0.00272 0.00000 -0.23187 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 -0.25888
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.79187 1.89227 1.89227 1.93714 1.95795
|
||
|
1 1 C 1S 0.00000 0.00000 0.00000 0.04147 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.10267 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.13232 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 -0.11828 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 -0.23206 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 -0.06811 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 -0.31863 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.21203 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.02361
|
||
|
18 8D-2 0.02530 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 -0.79322 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.36083
|
||
|
23 9D-2 0.03041 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.08838 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 -0.15625
|
||
|
28 10F-2 0.07279 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.07283 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.07283 0.00000 0.00000
|
||
|
31 2 S 1S 0.00000 0.00000 0.00000 0.02490 0.00000
|
||
|
32 2S 0.00000 0.00000 0.00000 -0.08697 0.00000
|
||
|
33 3S 0.00000 0.00000 0.00000 0.38821 0.00000
|
||
|
34 4S 0.00000 0.00000 0.00000 0.38376 0.00000
|
||
|
35 5S 0.00000 0.00000 0.00000 -0.14293 0.00000
|
||
|
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PZ 0.00000 0.00000 0.00000 0.14339 0.00000
|
||
|
39 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PZ 0.00000 0.00000 0.00000 -0.09641 0.00000
|
||
|
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8PZ 0.00000 0.00000 0.00000 -0.44482 0.00000
|
||
|
45 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9PZ 0.00000 0.00000 0.00000 0.30382 0.00000
|
||
|
48 10D 0 0.00000 0.00000 0.00000 -0.86522 0.00000
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 -0.33375
|
||
|
52 10D-2 -0.83653 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.00000 0.00000 1.08840 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.37250
|
||
|
57 11D-2 1.18577 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 0.00000 -0.21367 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.93294
|
||
|
62 12F-2 -0.25888 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.99284 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.99284 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.95795 2.07582 2.16674 2.16674 2.24305
|
||
|
1 1 C 1S 0.00000 -0.02875 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 -0.56144 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 -0.20771 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 -0.94788 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 -0.29311 0.00000
|
||
|
6 5PY 0.00000 0.00000 -0.29311 0.00000 -0.92701
|
||
|
7 5PZ 0.00000 0.27272 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 -0.05893 0.00000
|
||
|
9 6PY 0.00000 0.00000 -0.05893 0.00000 0.79231
|
||
|
10 6PZ 0.00000 -0.92940 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 -0.54817 0.00000
|
||
|
12 7PY 0.00000 0.00000 -0.54817 0.00000 -0.54282
|
||
|
13 7PZ 0.00000 0.06146 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.03120 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.08502 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.08502 0.00000 0.02472
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 -0.02361 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -0.09501 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 -0.56823 0.00000
|
||
|
21 9D-1 0.00000 0.00000 -0.56823 0.00000 -0.36180
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.36083 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.13533 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 -0.04048 0.00000
|
||
|
26 10F-1 0.00000 0.00000 -0.04048 0.00000 -0.11859
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 -0.15625 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 S 1S 0.00000 -0.00466 0.00000 0.00000 0.00000
|
||
|
32 2S 0.00000 -0.03633 0.00000 0.00000 0.00000
|
||
|
33 3S 0.00000 -0.17598 0.00000 0.00000 0.00000
|
||
|
34 4S 0.00000 -0.11041 0.00000 0.00000 0.00000
|
||
|
35 5S 0.00000 1.28303 0.00000 0.00000 0.00000
|
||
|
36 6PX 0.00000 0.00000 0.00000 -0.38751 0.00000
|
||
|
37 6PY 0.00000 0.00000 -0.38751 0.00000 0.40915
|
||
|
38 6PZ 0.00000 0.37677 0.00000 0.00000 0.00000
|
||
|
39 7PX 0.00000 0.00000 0.00000 -0.97098 0.00000
|
||
|
40 7PY 0.00000 0.00000 -0.97098 0.00000 1.28661
|
||
|
41 7PZ 0.00000 0.64136 0.00000 0.00000 0.00000
|
||
|
42 8PX 0.00000 0.00000 0.00000 1.11563 0.00000
|
||
|
43 8PY 0.00000 0.00000 1.11563 0.00000 -1.20712
|
||
|
44 8PZ 0.00000 -1.04014 0.00000 0.00000 0.00000
|
||
|
45 9PX 0.00000 0.00000 0.00000 0.84939 0.00000
|
||
|
46 9PY 0.00000 0.00000 0.84939 0.00000 -0.20284
|
||
|
47 9PZ 0.00000 -1.18325 0.00000 0.00000 0.00000
|
||
|
48 10D 0 0.00000 1.05223 0.00000 0.00000 0.00000
|
||
|
49 10D+1 0.00000 0.00000 0.00000 -0.84304 0.00000
|
||
|
50 10D-1 0.00000 0.00000 -0.84304 0.00000 -0.30965
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 -0.33375 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 -0.56214 0.00000 0.00000 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.45207 0.00000
|
||
|
55 11D-1 0.00000 0.00000 0.45207 0.00000 0.12962
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.37250 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 -0.70887 0.00000 0.00000 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.81999 0.00000
|
||
|
60 12F-1 0.00000 0.00000 0.81999 0.00000 0.33859
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.93294 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.24305 2.54484 2.54484 2.76192 2.79274
|
||
|
1 1 C 1S 0.00000 0.00000 0.00000 0.01372 0.21346
|
||
|
2 2S 0.00000 0.00000 0.00000 -0.89863 -0.52194
|
||
|
3 3S 0.00000 0.00000 0.00000 -0.41519 -0.68012
|
||
|
4 4S 0.00000 0.00000 0.00000 -1.82351 -6.47620
|
||
|
5 5PX -0.92701 0.00000 -0.79477 0.00000 0.00000
|
||
|
6 5PY 0.00000 -0.79477 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 -0.63819 1.01791
|
||
|
8 6PX 0.79231 0.00000 1.47825 0.00000 0.00000
|
||
|
9 6PY 0.00000 1.47825 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 -0.73240 -3.82879
|
||
|
11 7PX -0.54282 0.00000 -0.08976 0.00000 0.00000
|
||
|
12 7PY 0.00000 -0.08976 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 -0.89609 -2.33613
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.05309 0.00679
|
||
|
15 8D+1 0.02472 0.00000 -0.17824 0.00000 0.00000
|
||
|
16 8D-1 0.00000 -0.17824 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 -0.47317 -1.61118
|
||
|
20 9D+1 -0.36180 0.00000 0.88344 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.88344 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 -0.56847 -0.10031
|
||
|
25 10F+1 -0.11859 0.00000 -0.16236 0.00000 0.00000
|
||
|
26 10F-1 0.00000 -0.16236 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 S 1S 0.00000 0.00000 0.00000 0.00654 0.02538
|
||
|
32 2S 0.00000 0.00000 0.00000 -0.06467 -0.23984
|
||
|
33 3S 0.00000 0.00000 0.00000 0.03175 0.14796
|
||
|
34 4S 0.00000 0.00000 0.00000 -0.01935 0.20373
|
||
|
35 5S 0.00000 0.00000 0.00000 2.44311 6.79965
|
||
|
36 6PX 0.40915 0.00000 -0.33244 0.00000 0.00000
|
||
|
37 6PY 0.00000 -0.33244 0.00000 0.00000 0.00000
|
||
|
38 6PZ 0.00000 0.00000 0.00000 -0.26136 -0.42378
|
||
|
39 7PX 1.28661 0.00000 -1.39241 0.00000 0.00000
|
||
|
40 7PY 0.00000 -1.39241 0.00000 0.00000 0.00000
|
||
|
41 7PZ 0.00000 0.00000 0.00000 -2.00021 -4.41849
|
||
|
42 8PX -1.20712 0.00000 1.03570 0.00000 0.00000
|
||
|
43 8PY 0.00000 1.03570 0.00000 0.00000 0.00000
|
||
|
44 8PZ 0.00000 0.00000 0.00000 0.84681 1.35919
|
||
|
45 9PX -0.20284 0.00000 0.08352 0.00000 0.00000
|
||
|
46 9PY 0.00000 0.08352 0.00000 0.00000 0.00000
|
||
|
47 9PZ 0.00000 0.00000 0.00000 -0.73445 -2.13966
|
||
|
48 10D 0 0.00000 0.00000 0.00000 1.15019 1.87969
|
||
|
49 10D+1 -0.30965 0.00000 0.96037 0.00000 0.00000
|
||
|
50 10D-1 0.00000 0.96037 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.00000 0.00000 0.00664 0.28736
|
||
|
54 11D+1 0.12962 0.00000 -0.28547 0.00000 0.00000
|
||
|
55 11D-1 0.00000 -0.28547 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 0.00000 -0.99361 -0.55935
|
||
|
59 12F+1 0.33859 0.00000 -0.72045 0.00000 0.00000
|
||
|
60 12F-1 0.00000 -0.72045 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.95439 2.95439 3.17011 3.17011 3.33110
|
||
|
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 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.66938 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.66938 0.98104
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 -0.21435 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 -0.21435 -0.63888
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.84537 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.84537 -0.62246
|
||
|
29 10F+3 0.00000 0.99927 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.99927 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 -0.09917 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 -0.09917 0.23118
|
||
|
53 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 -0.03730 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 -0.03730 -0.03632
|
||
|
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.38724 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.38724 -0.30396
|
||
|
63 12F+3 0.00000 -0.13458 0.00000 0.00000 0.00000
|
||
|
64 12F-3 -0.13458 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.33110 3.46379 3.46379 3.62479 3.78937
|
||
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.30815 0.45412
|
||
|
2 2S 0.00000 0.00000 0.00000 -0.44297 1.29310
|
||
|
3 3S 0.00000 0.00000 0.00000 0.73888 -0.67152
|
||
|
4 4S 0.00000 0.00000 0.00000 -0.42027 -0.02121
|
||
|
5 5PX 0.00000 -0.06332 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 -0.06332 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.04849 0.36862
|
||
|
8 6PX 0.00000 0.17063 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.17063 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.18589 -0.47600
|
||
|
11 7PX 0.00000 -0.27433 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 -0.27433 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 -0.53079 -0.08674
|
||
|
14 8D 0 0.00000 0.00000 0.00000 1.17225 0.31775
|
||
|
15 8D+1 0.00000 1.21262 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 1.21262 0.00000 0.00000
|
||
|
17 8D+2 0.98104 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 -0.67503 -0.93101
|
||
|
20 9D+1 0.00000 -0.71809 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 -0.71809 0.00000 0.00000
|
||
|
22 9D+2 -0.63888 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.25757 -0.67692
|
||
|
25 10F+1 0.00000 -0.07370 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 -0.07370 0.00000 0.00000
|
||
|
27 10F+2 -0.62246 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 S 1S 0.00000 0.00000 0.00000 -0.00818 0.03750
|
||
|
32 2S 0.00000 0.00000 0.00000 0.23305 2.02949
|
||
|
33 3S 0.00000 0.00000 0.00000 0.20734 3.62639
|
||
|
34 4S 0.00000 0.00000 0.00000 -0.21940 -2.41928
|
||
|
35 5S 0.00000 0.00000 0.00000 0.50762 -2.17112
|
||
|
36 6PX 0.00000 -0.01583 0.00000 0.00000 0.00000
|
||
|
37 6PY 0.00000 0.00000 -0.01583 0.00000 0.00000
|
||
|
38 6PZ 0.00000 0.00000 0.00000 -0.14802 0.19036
|
||
|
39 7PX 0.00000 0.03247 0.00000 0.00000 0.00000
|
||
|
40 7PY 0.00000 0.00000 0.03247 0.00000 0.00000
|
||
|
41 7PZ 0.00000 0.00000 0.00000 -0.24587 0.12985
|
||
|
42 8PX 0.00000 0.07800 0.00000 0.00000 0.00000
|
||
|
43 8PY 0.00000 0.00000 0.07800 0.00000 0.00000
|
||
|
44 8PZ 0.00000 0.00000 0.00000 0.32690 -0.79374
|
||
|
45 9PX 0.00000 0.21260 0.00000 0.00000 0.00000
|
||
|
46 9PY 0.00000 0.00000 0.21260 0.00000 0.00000
|
||
|
47 9PZ 0.00000 0.00000 0.00000 -0.10785 0.74464
|
||
|
48 10D 0 0.00000 0.00000 0.00000 0.06895 -0.80012
|
||
|
49 10D+1 0.00000 -0.14942 0.00000 0.00000 0.00000
|
||
|
50 10D-1 0.00000 0.00000 -0.14942 0.00000 0.00000
|
||
|
51 10D+2 0.23118 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.00000 0.00000 -0.40190 0.55062
|
||
|
54 11D+1 0.00000 0.06620 0.00000 0.00000 0.00000
|
||
|
55 11D-1 0.00000 0.00000 0.06620 0.00000 0.00000
|
||
|
56 11D+2 -0.03632 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 0.00000 0.34784 0.20799
|
||
|
59 12F+1 0.00000 -0.28893 0.00000 0.00000 0.00000
|
||
|
60 12F-1 0.00000 0.00000 -0.28893 0.00000 0.00000
|
||
|
61 12F+2 -0.30396 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64
|
||
|
V V V V
|
||
|
Eigenvalues -- 3.87651 3.87651 4.19253 7.77365
|
||
|
1 1 C 1S 0.00000 0.00000 -0.20270 1.44892
|
||
|
2 2S 0.00000 0.00000 -0.07027 5.80780
|
||
|
3 3S 0.00000 0.00000 0.73081 -2.48963
|
||
|
4 4S 0.00000 0.00000 -1.12057 3.32869
|
||
|
5 5PX -0.39330 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 -0.39330 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.47592 -0.64103
|
||
|
8 6PX 1.13575 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 1.13575 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 -0.43562 4.94283
|
||
|
11 7PX 0.34150 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.34150 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 -0.64499 1.48373
|
||
|
14 8D 0 0.00000 0.00000 0.30034 0.62003
|
||
|
15 8D+1 -0.02128 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 -0.02128 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 -0.77108 1.90905
|
||
|
20 9D+1 1.25179 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 1.25179 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 -0.85971 0.63446
|
||
|
25 10F+1 1.31518 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 1.31518 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 S 1S 0.00000 0.00000 0.01506 -0.08176
|
||
|
32 2S 0.00000 0.00000 -1.44300 -1.87283
|
||
|
33 3S 0.00000 0.00000 -1.50548 -4.11867
|
||
|
34 4S 0.00000 0.00000 2.42554 2.64931
|
||
|
35 5S 0.00000 0.00000 1.41721 -4.14140
|
||
|
36 6PX -0.07258 0.00000 0.00000 0.00000
|
||
|
37 6PY 0.00000 -0.07258 0.00000 0.00000
|
||
|
38 6PZ 0.00000 0.00000 0.24676 0.24579
|
||
|
39 7PX -1.21061 0.00000 0.00000 0.00000
|
||
|
40 7PY 0.00000 -1.21061 0.00000 0.00000
|
||
|
41 7PZ 0.00000 0.00000 0.38153 5.53125
|
||
|
42 8PX 0.34043 0.00000 0.00000 0.00000
|
||
|
43 8PY 0.00000 0.34043 0.00000 0.00000
|
||
|
44 8PZ 0.00000 0.00000 -1.00697 -0.91433
|
||
|
45 9PX -0.19955 0.00000 0.00000 0.00000
|
||
|
46 9PY 0.00000 -0.19955 0.00000 0.00000
|
||
|
47 9PZ 0.00000 0.00000 -0.37321 1.38268
|
||
|
48 10D 0 0.00000 0.00000 -0.35777 -2.55518
|
||
|
49 10D+1 1.02682 0.00000 0.00000 0.00000
|
||
|
50 10D-1 0.00000 1.02682 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.00000 0.36569 -0.76622
|
||
|
54 11D+1 0.36337 0.00000 0.00000 0.00000
|
||
|
55 11D-1 0.00000 0.36337 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 0.27432 1.12452
|
||
|
59 12F+1 -0.95470 0.00000 0.00000 0.00000
|
||
|
60 12F-1 0.00000 -0.95470 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 1.00093
|
||
|
2 2S -0.11657 0.27612
|
||
|
3 3S 0.01266 0.06810 0.01864
|
||
|
4 4S -0.07365 0.19592 0.05026 0.19834
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.02077
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.01397 -0.03490 -0.01040 -0.09199 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.02950
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.01118 -0.04395 -0.01333 -0.11358 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.01694
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.01511 -0.04280 -0.01163 -0.06772 0.00000
|
||
|
14 8D 0 -0.00072 0.00271 0.00052 -0.00407 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00254
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.00257 0.00325 0.00055 -0.00468 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00567
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 -0.00118 0.00245 0.00056 0.00055 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00102
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 S 1S -0.00094 0.00033 -0.00014 -0.00402 0.00000
|
||
|
32 2S 0.00521 -0.00392 -0.00001 0.01234 0.00000
|
||
|
33 3S -0.00038 -0.01011 -0.00463 -0.04411 0.00000
|
||
|
34 4S -0.00021 -0.00290 -0.00100 -0.00530 0.00000
|
||
|
35 5S 0.01285 -0.03689 -0.00945 -0.00869 0.00000
|
||
|
36 6PX 0.00000 0.00000 0.00000 0.00000 -0.02982
|
||
|
37 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PZ -0.01518 0.03684 0.00805 -0.02296 0.00000
|
||
|
39 7PX 0.00000 0.00000 0.00000 0.00000 0.06546
|
||
|
40 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PZ 0.02092 -0.05726 -0.01230 0.04782 0.00000
|
||
|
42 8PX 0.00000 0.00000 0.00000 0.00000 0.02631
|
||
|
43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8PZ 0.01219 -0.02987 -0.00647 0.01874 0.00000
|
||
|
45 9PX 0.00000 0.00000 0.00000 0.00000 0.03897
|
||
|
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9PZ 0.00120 -0.00321 -0.00004 0.03278 0.00000
|
||
|
48 10D 0 -0.00186 0.00679 0.00154 -0.00242 0.00000
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00549
|
||
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 -0.00517 0.01327 0.00299 -0.00247 0.00000
|
||
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37 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PZ -0.00243 0.01034 -0.01978 -0.00476 -0.04695
|
||
|
39 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PZ 0.00770 -0.03192 0.06098 0.01104 0.11459
|
||
|
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8PZ 0.00269 -0.01101 0.02082 0.00408 0.04791
|
||
|
45 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9PZ 0.00409 -0.01654 0.02873 0.00480 0.04656
|
||
|
48 10D 0 -0.00010 0.00063 -0.00071 -0.00033 -0.00656
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00062 -0.00216 0.00413 0.00011 -0.00728
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 -0.00026 0.00088 -0.00202 -0.00015 0.00162
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 6PX 0.98555
|
||
|
37 6PY 0.00000 0.98555
|
||
|
38 6PZ 0.00000 0.00000 0.99061
|
||
|
39 7PX -0.09974 0.00000 0.00000 0.20637
|
||
|
40 7PY 0.00000 -0.09974 0.00000 0.00000 0.20637
|
||
|
41 7PZ 0.00000 0.00000 -0.10064 0.00000 0.00000
|
||
|
42 8PX 0.02270 0.00000 0.00000 0.08254 0.00000
|
||
|
43 8PY 0.00000 0.02270 0.00000 0.00000 0.08254
|
||
|
44 8PZ 0.00000 0.00000 0.01880 0.00000 0.00000
|
||
|
45 9PX -0.05404 0.00000 0.00000 0.12283 0.00000
|
||
|
46 9PY 0.00000 -0.05404 0.00000 0.00000 0.12283
|
||
|
47 9PZ 0.00000 0.00000 -0.03539 0.00000 0.00000
|
||
|
48 10D 0 0.00000 0.00000 0.00863 0.00000 0.00000
|
||
|
49 10D+1 0.00814 0.00000 0.00000 -0.01730 0.00000
|
||
|
50 10D-1 0.00000 0.00814 0.00000 0.00000 -0.01730
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.00000 0.01121 0.00000 0.00000
|
||
|
54 11D+1 0.00681 0.00000 0.00000 -0.01445 0.00000
|
||
|
55 11D-1 0.00000 0.00681 0.00000 0.00000 -0.01445
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 -0.00330 0.00000 0.00000
|
||
|
59 12F+1 -0.00255 0.00000 0.00000 0.00544 0.00000
|
||
|
60 12F-1 0.00000 -0.00255 0.00000 0.00000 0.00544
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 7PZ 0.18487
|
||
|
42 8PX 0.00000 0.03720
|
||
|
43 8PY 0.00000 0.00000 0.03720
|
||
|
44 8PZ 0.08170 0.00000 0.00000 0.04063
|
||
|
45 9PX 0.00000 0.04949 0.00000 0.00000 0.07314
|
||
|
46 9PY 0.00000 0.00000 0.04949 0.00000 0.00000
|
||
|
47 9PZ 0.07110 0.00000 0.00000 0.03119 0.00000
|
||
|
48 10D 0 -0.01401 0.00000 0.00000 -0.00625 0.00000
|
||
|
49 10D+1 0.00000 -0.00694 0.00000 0.00000 -0.01030
|
||
|
50 10D-1 0.00000 0.00000 -0.00694 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 -0.02151 0.00000 0.00000 -0.00990 0.00000
|
||
|
54 11D+1 0.00000 -0.00579 0.00000 0.00000 -0.00860
|
||
|
55 11D-1 0.00000 0.00000 -0.00579 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00621 0.00000 0.00000 0.00286 0.00000
|
||
|
59 12F+1 0.00000 0.00218 0.00000 0.00000 0.00324
|
||
|
60 12F-1 0.00000 0.00000 0.00218 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 9PY 0.07314
|
||
|
47 9PZ 0.00000 0.02879
|
||
|
48 10D 0 0.00000 -0.00515 0.00113
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00145
|
||
|
50 10D-1 -0.01030 0.00000 0.00000 0.00000 0.00145
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 -0.00764 0.00182 0.00000 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00121 0.00000
|
||
|
55 11D-1 -0.00860 0.00000 0.00000 0.00000 0.00121
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00226 -0.00053 0.00000 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 -0.00046 0.00000
|
||
|
60 12F-1 0.00324 0.00000 0.00000 0.00000 -0.00046
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 10D+2 0.00000
|
||
|
52 10D-2 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.00000 0.00305
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00101
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00101
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 -0.00089 0.00000 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 -0.00038 0.00000
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00038
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 11D+2 0.00000
|
||
|
57 11D-2 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 0.00026
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00014
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00014
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64
|
||
|
61 12F+2 0.00000
|
||
|
62 12F-2 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 1.00093
|
||
|
2 2S -0.11657 0.27612
|
||
|
3 3S 0.01266 0.06810 0.01864
|
||
|
4 4S -0.07365 0.19592 0.05026 0.19834
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.02077
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.01397 -0.03490 -0.01040 -0.09199 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.02950
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.01118 -0.04395 -0.01333 -0.11358 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.01694
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.01511 -0.04280 -0.01163 -0.06772 0.00000
|
||
|
14 8D 0 -0.00072 0.00271 0.00052 -0.00407 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00254
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.00257 0.00325 0.00055 -0.00468 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00567
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 -0.00118 0.00245 0.00056 0.00055 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00102
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 S 1S -0.00094 0.00033 -0.00014 -0.00402 0.00000
|
||
|
32 2S 0.00521 -0.00392 -0.00001 0.01234 0.00000
|
||
|
33 3S -0.00038 -0.01011 -0.00463 -0.04411 0.00000
|
||
|
34 4S -0.00021 -0.00290 -0.00100 -0.00530 0.00000
|
||
|
35 5S 0.01285 -0.03689 -0.00945 -0.00869 0.00000
|
||
|
36 6PX 0.00000 0.00000 0.00000 0.00000 -0.02982
|
||
|
37 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PZ -0.01518 0.03684 0.00805 -0.02296 0.00000
|
||
|
39 7PX 0.00000 0.00000 0.00000 0.00000 0.06546
|
||
|
40 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PZ 0.02092 -0.05726 -0.01230 0.04782 0.00000
|
||
|
42 8PX 0.00000 0.00000 0.00000 0.00000 0.02631
|
||
|
43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8PZ 0.01219 -0.02987 -0.00647 0.01874 0.00000
|
||
|
45 9PX 0.00000 0.00000 0.00000 0.00000 0.03897
|
||
|
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9PZ 0.00120 -0.00321 -0.00004 0.03278 0.00000
|
||
|
48 10D 0 -0.00186 0.00679 0.00154 -0.00242 0.00000
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00549
|
||
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 -0.00517 0.01327 0.00299 -0.00247 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00458
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00128 -0.00296 -0.00063 0.00160 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00173
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.02077
|
||
|
7 5PZ 0.00000 0.08073
|
||
|
8 6PX 0.00000 0.00000 0.04190
|
||
|
9 6PY 0.02950 0.00000 0.00000 0.04190
|
||
|
10 6PZ 0.00000 0.09905 0.00000 0.00000 0.12161
|
||
|
11 7PX 0.00000 0.00000 0.02406 0.00000 0.00000
|
||
|
12 7PY 0.01694 0.00000 0.00000 0.02406 0.00000
|
||
|
13 7PZ 0.00000 0.04770 0.00000 0.00000 0.05857
|
||
|
14 8D 0 0.00000 0.00649 0.00000 0.00000 0.00795
|
||
|
15 8D+1 0.00000 0.00000 0.00361 0.00000 0.00000
|
||
|
16 8D-1 0.00254 0.00000 0.00000 0.00361 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00754 0.00000 0.00000 0.00927
|
||
|
20 9D+1 0.00000 0.00000 0.00806 0.00000 0.00000
|
||
|
21 9D-1 0.00567 0.00000 0.00000 0.00806 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00105 0.00000 0.00000 0.00128
|
||
|
25 10F+1 0.00000 0.00000 0.00145 0.00000 0.00000
|
||
|
26 10F-1 0.00102 0.00000 0.00000 0.00145 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 S 1S 0.00000 0.00581 0.00000 0.00000 0.00736
|
||
|
32 2S 0.00000 -0.02013 0.00000 0.00000 -0.02578
|
||
|
33 3S 0.00000 0.04572 0.00000 0.00000 0.05829
|
||
|
34 4S 0.00000 0.00422 0.00000 0.00000 0.00548
|
||
|
35 5S 0.00000 -0.01344 0.00000 0.00000 -0.01472
|
||
|
36 6PX 0.00000 0.00000 -0.04179 0.00000 0.00000
|
||
|
37 6PY -0.02982 0.00000 0.00000 -0.04179 0.00000
|
||
|
38 6PZ 0.00000 0.04693 0.00000 0.00000 0.05564
|
||
|
39 7PX 0.00000 0.00000 0.09298 0.00000 0.00000
|
||
|
40 7PY 0.06546 0.00000 0.00000 0.09298 0.00000
|
||
|
41 7PZ 0.00000 -0.09224 0.00000 0.00000 -0.11191
|
||
|
42 8PX 0.00000 0.00000 0.03740 0.00000 0.00000
|
||
|
43 8PY 0.02631 0.00000 0.00000 0.03740 0.00000
|
||
|
44 8PZ 0.00000 -0.04145 0.00000 0.00000 -0.05041
|
||
|
45 9PX 0.00000 0.00000 0.05536 0.00000 0.00000
|
||
|
46 9PY 0.03897 0.00000 0.00000 0.05536 0.00000
|
||
|
47 9PZ 0.00000 -0.03898 0.00000 0.00000 -0.04738
|
||
|
48 10D 0 0.00000 0.00731 0.00000 0.00000 0.00889
|
||
|
49 10D+1 0.00000 0.00000 -0.00780 0.00000 0.00000
|
||
|
50 10D-1 -0.00549 0.00000 0.00000 -0.00780 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.01180 0.00000 0.00000 0.01437
|
||
|
54 11D+1 0.00000 0.00000 -0.00651 0.00000 0.00000
|
||
|
55 11D-1 -0.00458 0.00000 0.00000 -0.00651 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 -0.00383 0.00000 0.00000 -0.00468
|
||
|
59 12F+1 0.00000 0.00000 0.00245 0.00000 0.00000
|
||
|
60 12F-1 0.00173 0.00000 0.00000 0.00245 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.01381
|
||
|
12 7PY 0.00000 0.01381
|
||
|
13 7PZ 0.00000 0.00000 0.03046
|
||
|
14 8D 0 0.00000 0.00000 0.00329 0.00065
|
||
|
15 8D+1 0.00207 0.00000 0.00000 0.00000 0.00031
|
||
|
16 8D-1 0.00000 0.00207 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00374 0.00078 0.00000
|
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|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 9PY 0.07314
|
||
|
47 9PZ 0.00000 0.02879
|
||
|
48 10D 0 0.00000 -0.00515 0.00113
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00145
|
||
|
50 10D-1 -0.01030 0.00000 0.00000 0.00000 0.00145
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 -0.00764 0.00182 0.00000 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00121 0.00000
|
||
|
55 11D-1 -0.00860 0.00000 0.00000 0.00000 0.00121
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00226 -0.00053 0.00000 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 -0.00046 0.00000
|
||
|
60 12F-1 0.00324 0.00000 0.00000 0.00000 -0.00046
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 10D+2 0.00000
|
||
|
52 10D-2 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.00000 0.00305
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00101
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00101
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 -0.00089 0.00000 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 -0.00038 0.00000
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00038
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 11D+2 0.00000
|
||
|
57 11D-2 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 0.00026
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00014
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00014
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64
|
||
|
61 12F+2 0.00000
|
||
|
62 12F-2 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 2.00186
|
||
|
2 2S -0.02409 0.55225
|
||
|
3 3S 0.01309 0.10419 0.03728
|
||
|
4 4S -0.02173 0.32714 0.05386 0.39668
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.04154
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.03608
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00752
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 S 1S 0.00000 0.00000 0.00000 -0.00010 0.00000
|
||
|
32 2S 0.00000 -0.00027 0.00000 0.00220 0.00000
|
||
|
33 3S -0.00002 -0.00506 -0.00106 -0.03480 0.00000
|
||
|
34 4S 0.00000 -0.00068 -0.00006 -0.00243 0.00000
|
||
|
35 5S 0.00130 -0.02768 -0.00387 -0.01000 0.00000
|
||
|
36 6PX 0.00000 0.00000 0.00000 0.00000 -0.00002
|
||
|
37 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PZ 0.00000 -0.00182 -0.00005 0.00114 0.00000
|
||
|
39 7PX 0.00000 0.00000 0.00000 0.00000 0.00801
|
||
|
40 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PZ -0.00278 0.04804 0.00662 -0.03556 0.00000
|
||
|
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00059
|
||
|
43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8PZ -0.00011 0.01006 0.00083 -0.00557 0.00000
|
||
|
45 9PX 0.00000 0.00000 0.00000 0.00000 0.00664
|
||
|
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9PZ -0.00024 0.00366 0.00003 -0.04111 0.00000
|
||
|
48 10D 0 -0.00050 0.00613 0.00128 -0.00115 0.00000
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00195
|
||
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 -0.00016 0.00438 0.00069 -0.00032 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00038
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 -0.00022 0.00108 0.00033 -0.00013 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00056
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.04154
|
||
|
7 5PZ 0.00000 0.16146
|
||
|
8 6PX 0.00000 0.00000 0.08381
|
||
|
9 6PY 0.03608 0.00000 0.00000 0.08381
|
||
|
10 6PZ 0.00000 0.12116 0.00000 0.00000 0.24321
|
||
|
11 7PX 0.00000 0.00000 0.03246 0.00000 0.00000
|
||
|
12 7PY 0.00752 0.00000 0.00000 0.03246 0.00000
|
||
|
13 7PZ 0.00000 0.02117 0.00000 0.00000 0.07901
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00017
|
||
|
32 2S 0.00000 -0.00011 0.00000 0.00000 -0.00476
|
||
|
33 3S 0.00000 0.01008 0.00000 0.00000 0.04416
|
||
|
34 4S 0.00000 0.00031 0.00000 0.00000 0.00274
|
||
|
35 5S 0.00000 -0.00251 0.00000 0.00000 -0.00967
|
||
|
36 6PX 0.00000 0.00000 -0.00102 0.00000 0.00000
|
||
|
37 6PY -0.00002 0.00000 0.00000 -0.00102 0.00000
|
||
|
38 6PZ 0.00000 -0.00037 0.00000 0.00000 -0.00647
|
||
|
39 7PX 0.00000 0.00000 0.04191 0.00000 0.00000
|
||
|
40 7PY 0.00801 0.00000 0.00000 0.04191 0.00000
|
||
|
41 7PZ 0.00000 0.03792 0.00000 0.00000 0.09910
|
||
|
42 8PX 0.00000 0.00000 0.00641 0.00000 0.00000
|
||
|
43 8PY 0.00059 0.00000 0.00000 0.00641 0.00000
|
||
|
44 8PZ 0.00000 0.00714 0.00000 0.00000 0.03028
|
||
|
45 9PX 0.00000 0.00000 0.03396 0.00000 0.00000
|
||
|
46 9PY 0.00664 0.00000 0.00000 0.03396 0.00000
|
||
|
47 9PZ 0.00000 0.00474 0.00000 0.00000 0.01299
|
||
|
48 10D 0 0.00000 0.00265 0.00000 0.00000 0.00311
|
||
|
49 10D+1 0.00000 0.00000 0.00697 0.00000 0.00000
|
||
|
50 10D-1 0.00195 0.00000 0.00000 0.00697 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.00356 0.00000 0.00000 0.00619
|
||
|
54 11D+1 0.00000 0.00000 0.00201 0.00000 0.00000
|
||
|
55 11D-1 0.00038 0.00000 0.00000 0.00201 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00183 0.00000 0.00000 0.00090
|
||
|
59 12F+1 0.00000 0.00000 0.00136 0.00000 0.00000
|
||
|
60 12F-1 0.00056 0.00000 0.00000 0.00136 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.02763
|
||
|
12 7PY 0.00000 0.02763
|
||
|
13 7PZ 0.00000 0.00000 0.06092
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00131
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00062
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00083 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00074
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 S 1S 0.00000 0.00000 0.00010 0.00000 0.00000
|
||
|
32 2S 0.00000 0.00000 -0.00211 -0.00007 0.00000
|
||
|
33 3S 0.00000 0.00000 0.01783 0.00141 0.00000
|
||
|
34 4S 0.00000 0.00000 0.00089 0.00009 0.00000
|
||
|
35 5S 0.00000 0.00000 -0.01497 -0.00003 0.00000
|
||
|
36 6PX -0.00115 0.00000 0.00000 0.00000 -0.00002
|
||
|
37 6PY 0.00000 -0.00115 0.00000 0.00000 0.00000
|
||
|
38 6PZ 0.00000 0.00000 -0.00104 -0.00015 0.00000
|
||
|
39 7PX 0.03803 0.00000 0.00000 0.00000 0.00173
|
||
|
40 7PY 0.00000 0.03803 0.00000 0.00000 0.00000
|
||
|
41 7PZ 0.00000 0.00000 0.01757 0.00240 0.00000
|
||
|
42 8PX 0.00605 0.00000 0.00000 0.00000 0.00028
|
||
|
43 8PY 0.00000 0.00605 0.00000 0.00000 0.00000
|
||
|
44 8PZ 0.00000 0.00000 0.00500 0.00125 0.00000
|
||
|
45 9PX 0.03891 0.00000 0.00000 0.00000 0.00057
|
||
|
46 9PY 0.00000 0.03891 0.00000 0.00000 0.00000
|
||
|
47 9PZ 0.00000 0.00000 -0.00068 -0.00007 0.00000
|
||
|
48 10D 0 0.00000 0.00000 -0.00094 0.00006 0.00000
|
||
|
49 10D+1 0.00340 0.00000 0.00000 0.00000 0.00026
|
||
|
50 10D-1 0.00000 0.00340 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.00000 -0.00014 0.00054 0.00000
|
||
|
54 11D+1 0.00076 0.00000 0.00000 0.00000 0.00014
|
||
|
55 11D-1 0.00000 0.00076 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 -0.00017 0.00013 0.00000
|
||
|
59 12F+1 0.00024 0.00000 0.00000 0.00000 0.00012
|
||
|
60 12F-1 0.00000 0.00024 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 8D-1 0.00062
|
||
|
17 8D+2 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00189
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00310
|
||
|
21 9D-1 0.00074 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 S 1S 0.00000 0.00000 0.00000 0.00007 0.00000
|
||
|
32 2S 0.00000 0.00000 0.00000 -0.00189 0.00000
|
||
|
33 3S 0.00000 0.00000 0.00000 0.00723 0.00000
|
||
|
34 4S 0.00000 0.00000 0.00000 0.00081 0.00000
|
||
|
35 5S 0.00000 0.00000 0.00000 0.00048 0.00000
|
||
|
36 6PX 0.00000 0.00000 0.00000 0.00000 -0.00072
|
||
|
37 6PY -0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PZ 0.00000 0.00000 0.00000 -0.00071 0.00000
|
||
|
39 7PX 0.00000 0.00000 0.00000 0.00000 0.01524
|
||
|
40 7PY 0.00173 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PZ 0.00000 0.00000 0.00000 0.00322 0.00000
|
||
|
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00356
|
||
|
43 8PY 0.00028 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8PZ 0.00000 0.00000 0.00000 0.00244 0.00000
|
||
|
45 9PX 0.00000 0.00000 0.00000 0.00000 0.00641
|
||
|
46 9PY 0.00057 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9PZ 0.00000 0.00000 0.00000 -0.00072 0.00000
|
||
|
48 10D 0 0.00000 0.00000 0.00000 -0.00013 0.00000
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00127
|
||
|
50 10D-1 0.00026 0.00000 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.00000 0.00000 0.00025 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00071
|
||
|
55 11D-1 0.00014 0.00000 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00021
|
||
|
60 12F-1 0.00012 0.00000 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 9D-1 0.00310
|
||
|
22 9D+2 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00010
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00010
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 2S 0.00000 0.00000 0.00000 -0.00014 0.00000
|
||
|
33 3S 0.00000 0.00000 0.00000 0.00037 0.00000
|
||
|
34 4S 0.00000 0.00000 0.00000 0.00006 0.00000
|
||
|
35 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 6PX 0.00000 0.00000 0.00000 0.00000 -0.00007
|
||
|
37 6PY -0.00072 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PZ 0.00000 0.00000 0.00000 -0.00017 0.00000
|
||
|
39 7PX 0.00000 0.00000 0.00000 0.00000 0.00109
|
||
|
40 7PY 0.01524 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PZ 0.00000 0.00000 0.00000 0.00021 0.00000
|
||
|
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00038
|
||
|
43 8PY 0.00356 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8PZ 0.00000 0.00000 0.00000 0.00043 0.00000
|
||
|
45 9PX 0.00000 0.00000 0.00000 0.00000 0.00016
|
||
|
46 9PY 0.00641 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9PZ 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
48 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00007
|
||
|
50 10D-1 0.00127 0.00000 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.00000 0.00000 0.00013 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00012
|
||
|
55 11D-1 0.00071 0.00000 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00004
|
||
|
60 12F-1 0.00021 0.00000 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 10F-1 0.00010
|
||
|
27 10F+2 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 6PY -0.00007 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 7PY 0.00109 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 8PY 0.00038 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9PY 0.00016 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 10D-1 0.00007 0.00000 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 11D-1 0.00012 0.00000 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 12F-1 0.00004 0.00000 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 2 S 1S 2.16245
|
||
|
32 2S -0.15714 2.12215
|
||
|
33 3S -0.00378 -0.05327 0.68354
|
||
|
34 4S -0.00381 0.06728 0.06114 0.02123
|
||
|
35 5S 0.00201 -0.05456 0.36992 0.03494 0.34001
|
||
|
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 6PX 1.97110
|
||
|
37 6PY 0.00000 1.97110
|
||
|
38 6PZ 0.00000 0.00000 1.98121
|
||
|
39 7PX -0.03015 0.00000 0.00000 0.41274
|
||
|
40 7PY 0.00000 -0.03015 0.00000 0.00000 0.41274
|
||
|
41 7PZ 0.00000 0.00000 -0.03042 0.00000 0.00000
|
||
|
42 8PX 0.02075 0.00000 0.00000 0.12099 0.00000
|
||
|
43 8PY 0.00000 0.02075 0.00000 0.00000 0.12099
|
||
|
44 8PZ 0.00000 0.00000 0.01719 0.00000 0.00000
|
||
|
45 9PX -0.00610 0.00000 0.00000 0.17414 0.00000
|
||
|
46 9PY 0.00000 -0.00610 0.00000 0.00000 0.17414
|
||
|
47 9PZ 0.00000 0.00000 -0.00400 0.00000 0.00000
|
||
|
48 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 7PZ 0.36975
|
||
|
42 8PX 0.00000 0.07439
|
||
|
43 8PY 0.00000 0.00000 0.07439
|
||
|
44 8PZ 0.11976 0.00000 0.00000 0.08126
|
||
|
45 9PX 0.00000 0.03133 0.00000 0.00000 0.14628
|
||
|
46 9PY 0.00000 0.00000 0.03133 0.00000 0.00000
|
||
|
47 9PZ 0.10080 0.00000 0.00000 0.01975 0.00000
|
||
|
48 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 9PY 0.14628
|
||
|
47 9PZ 0.00000 0.05758
|
||
|
48 10D 0 0.00000 0.00000 0.00226
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00290
|
||
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00290
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.00000 0.00217 0.00000 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00145 0.00000
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00145
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 10D+2 0.00000
|
||
|
52 10D-2 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.00000 0.00610
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00202
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00202
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 11D+2 0.00000
|
||
|
57 11D-2 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 0.00053
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00029
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00029
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64
|
||
|
61 12F+2 0.00000
|
||
|
62 12F-2 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 C 1S 1.96640 0.98320 0.98320 0.00000
|
||
|
2 2S 0.99732 0.49866 0.49866 0.00000
|
||
|
3 3S 0.21315 0.10658 0.10658 0.00000
|
||
|
4 4S 0.62813 0.31406 0.31406 0.00000
|
||
|
5 5PX 0.10325 0.05163 0.05163 0.00000
|
||
|
6 5PY 0.10325 0.05163 0.05163 0.00000
|
||
|
7 5PZ 0.36904 0.18452 0.18452 0.00000
|
||
|
8 6PX 0.24395 0.12197 0.12197 0.00000
|
||
|
9 6PY 0.24395 0.12197 0.12197 0.00000
|
||
|
10 6PZ 0.62214 0.31107 0.31107 0.00000
|
||
|
11 7PX 0.15384 0.07692 0.07692 0.00000
|
||
|
12 7PY 0.15384 0.07692 0.07692 0.00000
|
||
|
13 7PZ 0.18244 0.09122 0.09122 0.00000
|
||
|
14 8D 0 0.00772 0.00386 0.00386 0.00000
|
||
|
15 8D+1 0.00445 0.00222 0.00222 0.00000
|
||
|
16 8D-1 0.00445 0.00222 0.00222 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.01378 0.00689 0.00689 0.00000
|
||
|
20 9D+1 0.03052 0.01526 0.01526 0.00000
|
||
|
21 9D-1 0.03052 0.01526 0.01526 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00100 0.00050 0.00050 0.00000
|
||
|
25 10F+1 0.00191 0.00096 0.00096 0.00000
|
||
|
26 10F-1 0.00191 0.00096 0.00096 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 S 1S 1.99997 0.99999 0.99999 0.00000
|
||
|
32 2S 1.91730 0.95865 0.95865 0.00000
|
||
|
33 3S 1.09770 0.54885 0.54885 0.00000
|
||
|
34 4S 0.18252 0.09126 0.09126 0.00000
|
||
|
35 5S 0.62537 0.31268 0.31268 0.00000
|
||
|
36 6PX 1.95261 0.97631 0.97631 0.00000
|
||
|
37 6PY 1.95261 0.97631 0.97631 0.00000
|
||
|
38 6PZ 1.95433 0.97716 0.97716 0.00000
|
||
|
39 7PX 0.78374 0.39187 0.39187 0.00000
|
||
|
40 7PY 0.78374 0.39187 0.39187 0.00000
|
||
|
41 7PZ 0.73662 0.36831 0.36831 0.00000
|
||
|
42 8PX 0.26475 0.13237 0.13237 0.00000
|
||
|
43 8PY 0.26475 0.13237 0.13237 0.00000
|
||
|
44 8PZ 0.28970 0.14485 0.14485 0.00000
|
||
|
45 9PX 0.43231 0.21615 0.21615 0.00000
|
||
|
46 9PY 0.43231 0.21615 0.21615 0.00000
|
||
|
47 9PZ 0.15269 0.07635 0.07635 0.00000
|
||
|
48 10D 0 0.01497 0.00748 0.00748 0.00000
|
||
|
49 10D+1 0.01827 0.00913 0.00913 0.00000
|
||
|
50 10D-1 0.01827 0.00913 0.00913 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.02341 0.01170 0.01170 0.00000
|
||
|
54 11D+1 0.00759 0.00379 0.00379 0.00000
|
||
|
55 11D-1 0.00759 0.00379 0.00379 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00431 0.00215 0.00215 0.00000
|
||
|
59 12F+1 0.00282 0.00141 0.00141 0.00000
|
||
|
60 12F-1 0.00282 0.00141 0.00141 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2
|
||
|
1 C 5.426987 0.649956
|
||
|
2 S 0.649956 15.273101
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2
|
||
|
1 C 0.000000 0.000000
|
||
|
2 S 0.000000 0.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 C -0.076943 0.000000
|
||
|
2 S 0.076943 0.000000
|
||
|
Sum of Mulliken charges = 0.00000 0.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 C -0.076943 0.000000
|
||
|
2 S 0.076943 0.000000
|
||
|
Electronic spatial extent (au): <R**2>= 79.6964
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= 1.5256 Tot= 1.5256
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -18.5288 YY= -18.5288 ZZ= -20.3692
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 0.6135 YY= 0.6135 ZZ= -1.2269
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 12.4723 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= 1.6006 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= 1.6006 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -23.3452 YYYY= -23.3452 ZZZZ= -95.8663 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -7.7817 XXZZ= -17.3378 YYZZ= -17.3378
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 3.296771483090D+01 E-N=-1.100718820974D+03 KE= 4.352786371745D+02
|
||
|
Symmetry A1 KE= 3.589085787725D+02
|
||
|
Symmetry A2 KE=-8.090074793507D-51
|
||
|
Symmetry B1 KE= 3.818502920100D+01
|
||
|
Symmetry B2 KE= 3.818502920100D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 O -91.999399 121.177943
|
||
|
2 O -11.356184 16.043274
|
||
|
3 O -9.006320 18.706576
|
||
|
4 O -6.686336 17.581909
|
||
|
5 O -6.685346 17.589354
|
||
|
6 O -6.685346 17.589354
|
||
|
7 O -1.098036 2.174145
|
||
|
8 O -0.691665 2.143166
|
||
|
9 O -0.469859 1.627276
|
||
|
10 O -0.460758 1.503160
|
||
|
11 O -0.460758 1.503160
|
||
|
12 V 0.060250 1.183545
|
||
|
13 V 0.060250 1.183545
|
||
|
14 V 0.208874 0.829438
|
||
|
15 V 0.354071 0.963766
|
||
|
16 V 0.390575 1.025154
|
||
|
17 V 0.390575 1.025154
|
||
|
18 V 0.438120 1.254981
|
||
|
19 V 0.496372 1.015068
|
||
|
20 V 0.496372 1.015068
|
||
|
21 V 0.512097 1.269348
|
||
|
22 V 0.512097 1.269348
|
||
|
23 V 0.555632 1.982114
|
||
|
24 V 0.641019 1.385588
|
||
|
25 V 0.641019 1.385588
|
||
|
26 V 0.767060 1.999705
|
||
|
27 V 0.914906 1.207476
|
||
|
28 V 0.914906 1.207476
|
||
|
29 V 1.120040 2.304670
|
||
|
30 V 1.213597 1.586049
|
||
|
31 V 1.213597 1.586049
|
||
|
32 V 1.315551 2.300866
|
||
|
33 V 1.784141 3.171052
|
||
|
34 V 1.784141 3.171052
|
||
|
35 V 1.791867 3.214370
|
||
|
36 V 1.791867 3.214370
|
||
|
37 V 1.892267 2.499132
|
||
|
38 V 1.892267 2.499132
|
||
|
39 V 1.937141 3.831657
|
||
|
40 V 1.957945 2.643171
|
||
|
41 V 1.957945 2.643171
|
||
|
42 V 2.075821 4.757556
|
||
|
43 V 2.166741 4.830410
|
||
|
44 V 2.166741 4.830410
|
||
|
45 V 2.243047 6.013939
|
||
|
46 V 2.243047 6.013939
|
||
|
47 V 2.544843 5.048064
|
||
|
48 V 2.544843 5.048064
|
||
|
49 V 2.761924 4.684453
|
||
|
50 V 2.792737 6.621366
|
||
|
51 V 2.954395 3.445926
|
||
|
52 V 2.954395 3.445926
|
||
|
53 V 3.170113 3.963018
|
||
|
54 V 3.170113 3.963018
|
||
|
55 V 3.331099 4.275233
|
||
|
56 V 3.331099 4.275233
|
||
|
57 V 3.463788 4.672090
|
||
|
58 V 3.463788 4.672090
|
||
|
59 V 3.624792 6.062666
|
||
|
60 V 3.789371 9.187498
|
||
|
61 V 3.876506 4.696541
|
||
|
62 V 3.876506 4.696541
|
||
|
63 V 4.192526 9.293467
|
||
|
64 V 7.773653 18.529440
|
||
|
Total kinetic energy from orbitals= 4.352786371745D+02
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
||
|
2 S(33) 0.00000 0.00000 0.00000 0.00000
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 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 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
2 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Tue Mar 26 22:33:02 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1S1\LOOS\26-Mar-2019\0\\
|
||
|
#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\C\S,1,1.54093216\\Versi
|
||
|
on=ES64L-G09RevD.01\State=1-SG\HF=-435.3523859\MP2=-435.6555551\MP3=-4
|
||
|
35.6676749\PUHF=-435.3523859\PMP2-0=-435.6555551\MP4SDQ=-435.6734636\C
|
||
|
CSD=-435.6714028\CCSD(T)=-435.6926911\RMSD=3.094e-09\PG=C*V [C*(C1S1)]
|
||
|
\\@
|
||
|
|
||
|
|
||
|
WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM
|
||
|
THAT IS IN IT -- AND STOP THERE;
|
||
|
LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID.
|
||
|
SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN;
|
||
|
BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE.
|
||
|
|
||
|
-- MARK TWAIN
|
||
|
Job cpu time: 0 days 0 hours 1 minutes 50.2 seconds.
|
||
|
File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Tue Mar 26 22:33:02 2019.
|