4782 lines
314 KiB
Plaintext
4782 lines
314 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=NH.inp
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Output=NH.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42176/Gau-49212.inp" -scrdir="/mnt/beegfs/tmpdir/42176/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 49213.
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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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30-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVQZ pop=full gfprint
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-------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Sat Mar 30 14:30:29 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 3
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N
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H 1 RNH
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Variables:
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RNH 1.04473
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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= 14 1
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AtmWgt= 14.0030740 1.0078250
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NucSpn= 2 1
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AtZEff= 0.0000000 0.0000000
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NQMom= 2.0440000 0.0000000
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NMagM= 0.4037610 2.7928460
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AtZNuc= 7.0000000 1.0000000
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Leave Link 101 at Sat Mar 30 14:30:29 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 7 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 1.044733
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---------------------------------------------------------------------
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Stoichiometry HN(3)
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Framework group C*V[C*(HN)]
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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 7 0 0.000000 0.000000 0.130592
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2 1 0 0.000000 0.000000 -0.914141
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 492.4985012 492.4985012
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Leave Link 202 at Sat Mar 30 14:30:29 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVQZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 3 primitive shells out of 45 were deleted.
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AO basis set (Overlap normalization):
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Atom N1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.246782359255
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0.4584000000D+05 0.1534988599D-03
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0.6868000000D+04 0.1179826628D-02
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0.1563000000D+04 0.6207746267D-02
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0.4424000000D+03 0.2538092332D-01
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0.1443000000D+03 0.8650277680D-01
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0.5218000000D+02 0.2266189482D+00
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0.2034000000D+02 0.4355021992D+00
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0.8381000000D+01 0.3465592023D+00
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Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.246782359255
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0.6868000000D+04 -0.1039792478D-04
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0.4424000000D+03 -0.4736517491D-03
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0.1443000000D+03 -0.2102474955D-02
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0.5218000000D+02 -0.2306147530D-01
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0.2034000000D+02 -0.9676852612D-01
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0.8381000000D+01 -0.4376637933D+00
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0.3529000000D+01 -0.5056218861D+00
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Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.246782359255
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0.1054000000D+01 0.1000000000D+01
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Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.246782359255
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0.4118000000D+00 0.1000000000D+01
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Atom N1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.246782359255
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0.1552000000D+00 0.1000000000D+01
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Atom N1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.246782359255
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0.4933000000D+02 0.3112609737D-01
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0.1137000000D+02 0.2135566435D+00
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0.3435000000D+01 0.8383625589D+00
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Atom N1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.246782359255
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0.1182000000D+01 0.1000000000D+01
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Atom N1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.246782359255
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0.4173000000D+00 0.1000000000D+01
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Atom N1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.246782359255
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0.1428000000D+00 0.1000000000D+01
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Atom N1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.246782359255
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0.2837000000D+01 0.1000000000D+01
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Atom N1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.246782359255
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0.9680000000D+00 0.1000000000D+01
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Atom N1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.246782359255
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0.3350000000D+00 0.1000000000D+01
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Atom N1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.246782359255
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0.2027000000D+01 0.1000000000D+01
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Atom N1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.246782359255
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0.6850000000D+00 0.1000000000D+01
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Atom N1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.246782359255
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0.1427000000D+01 0.1000000000D+01
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Atom H2 Shell 16 S 3 bf 56 - 56 0.000000000000 0.000000000000 -1.727476514787
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0.8264000000D+02 0.2295075779D-01
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0.1241000000D+02 0.1755401181D+00
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0.2824000000D+01 0.8647035510D+00
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Atom H2 Shell 17 S 1 bf 57 - 57 0.000000000000 0.000000000000 -1.727476514787
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0.7977000000D+00 0.1000000000D+01
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Atom H2 Shell 18 S 1 bf 58 - 58 0.000000000000 0.000000000000 -1.727476514787
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0.2581000000D+00 0.1000000000D+01
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Atom H2 Shell 19 S 1 bf 59 - 59 0.000000000000 0.000000000000 -1.727476514787
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0.8989000000D-01 0.1000000000D+01
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Atom H2 Shell 20 P 1 bf 60 - 62 0.000000000000 0.000000000000 -1.727476514787
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0.2292000000D+01 0.1000000000D+01
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Atom H2 Shell 21 P 1 bf 63 - 65 0.000000000000 0.000000000000 -1.727476514787
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0.8380000000D+00 0.1000000000D+01
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Atom H2 Shell 22 P 1 bf 66 - 68 0.000000000000 0.000000000000 -1.727476514787
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0.2920000000D+00 0.1000000000D+01
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Atom H2 Shell 23 D 1 bf 69 - 73 0.000000000000 0.000000000000 -1.727476514787
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0.2062000000D+01 0.1000000000D+01
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Atom H2 Shell 24 D 1 bf 74 - 78 0.000000000000 0.000000000000 -1.727476514787
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0.6620000000D+00 0.1000000000D+01
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Atom H2 Shell 25 F 1 bf 79 - 85 0.000000000000 0.000000000000 -1.727476514787
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0.1397000000D+01 0.1000000000D+01
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There are 46 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 11 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 24 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 24 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 35 symmetry adapted basis functions of A1 symmetry.
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There are 10 symmetry adapted basis functions of A2 symmetry.
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There are 20 symmetry adapted basis functions of B1 symmetry.
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There are 20 symmetry adapted basis functions of B2 symmetry.
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85 basis functions, 126 primitive gaussians, 105 cartesian basis functions
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5 alpha electrons 3 beta electrons
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nuclear repulsion energy 3.5456343097 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 Sat Mar 30 14:30:29 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 85 RedAO= T EigKep= 1.30D-03 NBF= 35 10 20 20
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NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 35 10 20 20
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Leave Link 302 at Sat Mar 30 14:30:29 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Sat Mar 30 14:30:29 2019, MaxMem= 33554432 cpu: 0.0
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||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
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|
ExpMin= 8.99D-02 ExpMax= 4.58D+04 ExpMxC= 4.42D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
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|
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
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|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
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|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
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|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
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|
Petite list used in FoFCou.
|
||
|
Harris En= -54.8629931012284
|
||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
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|
Initial guess orbital symmetries:
|
||
|
Occupied (SG) (SG) (SG) (PI) (PI)
|
||
|
Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA)
|
||
|
(DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
|
||
|
(DLTA) (PI) (PI) (SG) (SG) (PHI) (PHI) (PI) (PI)
|
||
|
(SG) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) (PI)
|
||
|
(SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA)
|
||
|
(PI) (PI) (SG) (?A) (?A) (PHI) (PHI) (SG) (PI)
|
||
|
(PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI)
|
||
|
(DLTA) (DLTA) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI)
|
||
|
(PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI)
|
||
|
(SG) (SG)
|
||
|
The electronic state of the initial guess is 3-SG.
|
||
|
Leave Link 401 at Sat Mar 30 14:30:29 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=11281879.
|
||
|
IVT= 53086 IEndB= 53086 NGot= 33554432 MDV= 30083882
|
||
|
LenX= 30083882 LenY= 30072416
|
||
|
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= 3655 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -54.9610040605070
|
||
|
DIIS: error= 4.04D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -54.9610040605070 IErMin= 1 ErrMin= 4.04D-02
|
||
|
ErrMax= 4.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-02 BMatP= 9.41D-02
|
||
|
IDIUse=3 WtCom= 5.96D-01 WtEn= 4.04D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.258 Goal= None Shift= 0.000
|
||
|
GapD= 0.258 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||
|
Damping current iteration by 5.00D-01
|
||
|
RMSDP=9.66D-04 MaxDP=4.02D-02 OVMax= 4.20D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -54.9681694075135 Delta-E= -0.007165347006 Rises=F Damp=T
|
||
|
DIIS: error= 2.14D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -54.9681694075135 IErMin= 2 ErrMin= 2.14D-02
|
||
|
ErrMax= 2.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-02 BMatP= 9.41D-02
|
||
|
IDIUse=3 WtCom= 7.86D-01 WtEn= 2.14D-01
|
||
|
Coeff-Com: -0.104D+01 0.204D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.814D+00 0.181D+01
|
||
|
Gap= 0.238 Goal= None Shift= 0.000
|
||
|
RMSDP=3.90D-04 MaxDP=1.56D-02 DE=-7.17D-03 OVMax= 1.95D-02
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -54.9761541305446 Delta-E= -0.007984723031 Rises=F Damp=F
|
||
|
DIIS: error= 3.32D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -54.9761541305446 IErMin= 3 ErrMin= 3.32D-03
|
||
|
ErrMax= 3.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-04 BMatP= 2.52D-02
|
||
|
IDIUse=3 WtCom= 9.67D-01 WtEn= 3.32D-02
|
||
|
Coeff-Com: -0.454D+00 0.855D+00 0.598D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.439D+00 0.827D+00 0.612D+00
|
||
|
Gap= 0.243 Goal= None Shift= 0.000
|
||
|
RMSDP=2.86D-04 MaxDP=1.32D-02 DE=-7.98D-03 OVMax= 1.60D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -54.9768764401353 Delta-E= -0.000722309591 Rises=F Damp=F
|
||
|
DIIS: error= 1.21D-03 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -54.9768764401353 IErMin= 4 ErrMin= 1.21D-03
|
||
|
ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.07D-05 BMatP= 6.69D-04
|
||
|
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02
|
||
|
Coeff-Com: -0.184D+00 0.343D+00-0.374D-01 0.879D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.182D+00 0.339D+00-0.369D-01 0.880D+00
|
||
|
Gap= 0.241 Goal= None Shift= 0.000
|
||
|
RMSDP=7.83D-05 MaxDP=3.51D-03 DE=-7.22D-04 OVMax= 3.26D-03
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -54.9769680310230 Delta-E= -0.000091590888 Rises=F Damp=F
|
||
|
DIIS: error= 5.45D-04 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -54.9769680310230 IErMin= 5 ErrMin= 5.45D-04
|
||
|
ErrMax= 5.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-05 BMatP= 9.07D-05
|
||
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.45D-03
|
||
|
Coeff-Com: 0.786D-01-0.145D+00-0.276D+00-0.219D+00 0.156D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.782D-01-0.145D+00-0.274D+00-0.218D+00 0.156D+01
|
||
|
Gap= 0.242 Goal= None Shift= 0.000
|
||
|
RMSDP=1.10D-04 MaxDP=4.88D-03 DE=-9.16D-05 OVMax= 6.28D-03
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -54.9770041333496 Delta-E= -0.000036102327 Rises=F Damp=F
|
||
|
DIIS: error= 2.44D-04 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -54.9770041333496 IErMin= 6 ErrMin= 2.44D-04
|
||
|
ErrMax= 2.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-06 BMatP= 2.29D-05
|
||
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.44D-03
|
||
|
Coeff-Com: 0.130D-01-0.253D-01 0.782D-01 0.710D-01-0.244D+00 0.111D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.130D-01-0.253D-01 0.780D-01 0.708D-01-0.243D+00 0.111D+01
|
||
|
Gap= 0.242 Goal= None Shift= 0.000
|
||
|
RMSDP=2.25D-05 MaxDP=1.22D-03 DE=-3.61D-05 OVMax= 1.10D-03
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -54.9770069064816 Delta-E= -0.000002773132 Rises=F Damp=F
|
||
|
DIIS: error= 3.90D-05 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -54.9770069064816 IErMin= 7 ErrMin= 3.90D-05
|
||
|
ErrMax= 3.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-08 BMatP= 2.88D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.398D-02-0.756D-02 0.201D-02 0.496D-02 0.341D-02-0.436D-01
|
||
|
Coeff-Com: 0.104D+01
|
||
|
Coeff: 0.398D-02-0.756D-02 0.201D-02 0.496D-02 0.341D-02-0.436D-01
|
||
|
Coeff: 0.104D+01
|
||
|
Gap= 0.242 Goal= None Shift= 0.000
|
||
|
RMSDP=3.00D-06 MaxDP=1.45D-04 DE=-2.77D-06 OVMax= 1.49D-04
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -54.9770069807340 Delta-E= -0.000000074252 Rises=F Damp=F
|
||
|
DIIS: error= 1.16D-05 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -54.9770069807340 IErMin= 8 ErrMin= 1.16D-05
|
||
|
ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-09 BMatP= 7.98D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.352D-04 0.906D-04-0.425D-02-0.383D-02 0.208D-01-0.666D-01
|
||
|
Coeff-Com: -0.152D+00 0.121D+01
|
||
|
Coeff: -0.352D-04 0.906D-04-0.425D-02-0.383D-02 0.208D-01-0.666D-01
|
||
|
Coeff: -0.152D+00 0.121D+01
|
||
|
Gap= 0.242 Goal= None Shift= 0.000
|
||
|
RMSDP=1.43D-06 MaxDP=7.20D-05 DE=-7.43D-08 OVMax= 7.50D-05
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -54.9770069894146 Delta-E= -0.000000008681 Rises=F Damp=F
|
||
|
DIIS: error= 3.66D-07 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -54.9770069894146 IErMin= 9 ErrMin= 3.66D-07
|
||
|
ErrMax= 3.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-12 BMatP= 7.37D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.209D-04 0.367D-04 0.534D-03 0.543D-03-0.317D-02 0.134D-01
|
||
|
Coeff-Com: -0.433D-02-0.197D+00 0.119D+01
|
||
|
Coeff: -0.209D-04 0.367D-04 0.534D-03 0.543D-03-0.317D-02 0.134D-01
|
||
|
Coeff: -0.433D-02-0.197D+00 0.119D+01
|
||
|
Gap= 0.242 Goal= None Shift= 0.000
|
||
|
RMSDP=6.46D-08 MaxDP=2.28D-06 DE=-8.68D-09 OVMax= 3.04D-06
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -54.9770069894301 Delta-E= -0.000000000016 Rises=F Damp=F
|
||
|
DIIS: error= 8.35D-08 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -54.9770069894301 IErMin=10 ErrMin= 8.35D-08
|
||
|
ErrMax= 8.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-13 BMatP= 7.59D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.386D-05 0.756D-05-0.304D-04-0.589D-04 0.171D-03-0.722D-03
|
||
|
Coeff-Com: 0.134D-02 0.896D-02-0.117D+00 0.111D+01
|
||
|
Coeff: -0.386D-05 0.756D-05-0.304D-04-0.589D-04 0.171D-03-0.722D-03
|
||
|
Coeff: 0.134D-02 0.896D-02-0.117D+00 0.111D+01
|
||
|
Gap= 0.242 Goal= None Shift= 0.000
|
||
|
RMSDP=1.07D-08 MaxDP=4.09D-07 DE=-1.56D-11 OVMax= 3.89D-07
|
||
|
|
||
|
Cycle 11 Pass 1 IDiag 1:
|
||
|
E= -54.9770069894306 Delta-E= 0.000000000000 Rises=F Damp=F
|
||
|
DIIS: error= 1.16D-08 at cycle 11 NSaved= 11.
|
||
|
NSaved=11 IEnMin=11 EnMin= -54.9770069894306 IErMin=11 ErrMin= 1.16D-08
|
||
|
ErrMax= 1.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-15 BMatP= 3.72D-13
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.507D-06-0.959D-06-0.403D-05 0.516D-06 0.166D-04-0.134D-03
|
||
|
Coeff-Com: 0.323D-03 0.143D-02-0.548D-02-0.181D+00 0.118D+01
|
||
|
Coeff: 0.507D-06-0.959D-06-0.403D-05 0.516D-06 0.166D-04-0.134D-03
|
||
|
Coeff: 0.323D-03 0.143D-02-0.548D-02-0.181D+00 0.118D+01
|
||
|
Gap= 0.242 Goal= None Shift= 0.000
|
||
|
RMSDP=1.89D-09 MaxDP=7.86D-08 DE=-4.76D-13 OVMax= 8.28D-08
|
||
|
|
||
|
SCF Done: E(ROHF) = -54.9770069894 A.U. after 11 cycles
|
||
|
NFock= 11 Conv=0.19D-08 -V/T= 2.0007
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 5.493907160671D+01 PE=-1.365165686744D+02 EE= 2.305485576854D+01
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 2.0000, after 2.0000
|
||
|
Leave Link 502 at Sat Mar 30 14:30:31 2019, MaxMem= 33554432 cpu: 1.4
|
||
|
(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>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||
|
ExpMin= 8.99D-02 ExpMax= 4.58D+04 ExpMxC= 4.42D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
Largest valence mixing into a core orbital is 1.53D-04
|
||
|
Largest core mixing into a valence orbital is 2.21D-05
|
||
|
Largest valence mixing into a core orbital is 2.10D-04
|
||
|
Largest core mixing into a valence orbital is 6.17D-05
|
||
|
Range of M.O.s used for correlation: 2 85
|
||
|
NBasis= 85 NAE= 5 NBE= 3 NFC= 1 NFV= 0
|
||
|
NROrb= 84 NOA= 4 NOB= 2 NVA= 80 NVB= 82
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.12782364D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.12641798D+02
|
||
|
|
||
|
Singles contribution to E2= -0.4718101592D-02
|
||
|
Leave Link 801 at Sat Mar 30 14:30:32 2019, MaxMem= 33554432 cpu: 1.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 2 MOrb= 4 LenV= 33119810
|
||
|
LASXX= 289056 LTotXX= 289056 LenRXX= 289056
|
||
|
LTotAB= 302470 MaxLAS= 1869840 LenRXY= 1869840
|
||
|
NonZer= 1982736 LenScr= 3604480 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 5763376
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 4.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 2 MOrb= 2 LenV= 33119810
|
||
|
LASXX= 149226 LTotXX= 149226 LenRXX= 934920
|
||
|
LTotAB= 141981 MaxLAS= 934920 LenRXY= 141981
|
||
|
NonZer= 991368 LenScr= 2162688 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 3239589
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 2.
|
||
|
(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 = 0.8053509397D-02 E2= -0.3069533028D-01
|
||
|
alpha-beta T2 = 0.3002412224D-01 E2= -0.1171705801D+00
|
||
|
beta-beta T2 = 0.1042286704D-02 E2= -0.3714140593D-02
|
||
|
ANorm= 0.1020622672D+01
|
||
|
E2 = -0.1562981526D+00 EUMP2 = -0.55133305142005D+02
|
||
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
||
|
E(PUHF)= -0.54977006989D+02 E(PMP2)= -0.55133305142D+02
|
||
|
Leave Link 804 at Sat Mar 30 14:30:37 2019, MaxMem= 33554432 cpu: 4.4
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
Frozen-core window: NFC= 1 NFV= 0.
|
||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||
|
Using original routines for 1st iteration, S=T.
|
||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=11201900.
|
||
|
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= 3655 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= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
MP4(R+Q)= 0.18337077D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 1.9853952D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1532039571
|
||
|
E3= -0.15226028D-01 EROMP3= -0.55148531170D+02
|
||
|
E4(SDQ)= -0.10699817D-02 ROMP4(SDQ)= -0.55149601152D+02
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.15313787 E(Corr)= -55.130144859
|
||
|
NORM(A)= 0.10195546D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 1.0895503D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1556273295
|
||
|
DE(Corr)= -0.16802127 E(CORR)= -55.145028258 Delta=-1.49D-02
|
||
|
NORM(A)= 0.10203782D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 9.6241663D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1641645089
|
||
|
DE(Corr)= -0.16857702 E(CORR)= -55.145584013 Delta=-5.56D-04
|
||
|
NORM(A)= 0.10237485D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 5.0265252D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1740835279
|
||
|
DE(Corr)= -0.17060000 E(CORR)= -55.147606990 Delta=-2.02D-03
|
||
|
NORM(A)= 0.10286471D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 8.0638487D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.1735313758
|
||
|
DE(Corr)= -0.17310613 E(CORR)= -55.150113121 Delta=-2.51D-03
|
||
|
NORM(A)= 0.10284178D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 4.1904664D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.1728194460
|
||
|
DE(Corr)= -0.17298715 E(CORR)= -55.149994138 Delta= 1.19D-04
|
||
|
NORM(A)= 0.10280579D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 4.8919911D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.1728250001
|
||
|
DE(Corr)= -0.17282073 E(CORR)= -55.149827719 Delta= 1.66D-04
|
||
|
NORM(A)= 0.10280623D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 1.8065874D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.1728217624
|
||
|
DE(Corr)= -0.17282250 E(CORR)= -55.149829489 Delta=-1.77D-06
|
||
|
NORM(A)= 0.10280593D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 8.8560893D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1728220663
|
||
|
DE(Corr)= -0.17282138 E(CORR)= -55.149828371 Delta= 1.12D-06
|
||
|
NORM(A)= 0.10280605D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 3.1172436D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1728217414
|
||
|
DE(Corr)= -0.17282190 E(CORR)= -55.149828885 Delta=-5.14D-07
|
||
|
NORM(A)= 0.10280601D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 8.3544456D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.1728217817
|
||
|
DE(Corr)= -0.17282178 E(CORR)= -55.149828766 Delta= 1.19D-07
|
||
|
NORM(A)= 0.10280601D+01
|
||
|
Iteration Nr. 12
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 2.1106390D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.1728217399
|
||
|
DE(Corr)= -0.17282176 E(CORR)= -55.149828746 Delta= 2.02D-08
|
||
|
NORM(A)= 0.10280601D+01
|
||
|
CI/CC converged in 12 iterations to DelEn= 2.02D-08 Conv= 1.00D-07 ErrA1= 2.11D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 5.41D-02
|
||
|
Time for triples= 38.91 seconds.
|
||
|
T4(CCSD)= -0.46389390D-02
|
||
|
T5(CCSD)= 0.17317312D-04
|
||
|
CCSD(T)= -0.55154450368D+02
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Sat Mar 30 14:33:57 2019, MaxMem= 33554432 cpu: 44.5
|
||
|
(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) (PI) (PI)
|
||
|
Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
|
||
|
(DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
|
||
|
(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (PHI) (PHI)
|
||
|
(SG) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI)
|
||
|
(SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA)
|
||
|
(PI) (PI) (SG) (?A) (?A) (PHI) (PHI) (SG) (PI)
|
||
|
(PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI)
|
||
|
(DLTA) (DLTA) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI)
|
||
|
(PI) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG)
|
||
|
(SG) (SG)
|
||
|
The electronic state is 3-SG.
|
||
|
Alpha occ. eigenvalues -- -15.63750 -1.15555 -0.58670 -0.53686 -0.53686
|
||
|
Alpha virt. eigenvalues -- 0.12049 0.40256 0.44695 0.44695 0.47469
|
||
|
Alpha virt. eigenvalues -- 0.55866 0.63787 0.63787 0.88193 0.88193
|
||
|
Alpha virt. eigenvalues -- 1.04447 1.14506 1.14506 1.22571 1.54638
|
||
|
Alpha virt. eigenvalues -- 2.08349 2.08349 2.12495 2.12495 2.30784
|
||
|
Alpha virt. eigenvalues -- 2.30784 2.43334 2.54333 2.63807 2.63807
|
||
|
Alpha virt. eigenvalues -- 2.66293 2.66293 2.95885 3.01231 3.01231
|
||
|
Alpha virt. eigenvalues -- 3.02969 3.05519 3.05519 3.14622 3.14622
|
||
|
Alpha virt. eigenvalues -- 3.86411 4.08753 4.08753 4.43615 5.96111
|
||
|
Alpha virt. eigenvalues -- 5.96111 6.30938 6.30938 6.89151 6.89151
|
||
|
Alpha virt. eigenvalues -- 6.99640 7.16644 7.16644 7.43703 7.43703
|
||
|
Alpha virt. eigenvalues -- 7.56178 7.60282 7.60282 8.06585 8.06585
|
||
|
Alpha virt. eigenvalues -- 8.11415 8.11415 8.17017 8.33826 8.56323
|
||
|
Alpha virt. eigenvalues -- 8.56323 8.64385 8.64385 8.81224 8.81224
|
||
|
Alpha virt. eigenvalues -- 8.82559 8.97518 8.97518 9.07718 9.07718
|
||
|
Alpha virt. eigenvalues -- 9.50262 9.50262 9.74406 9.74406 10.05838
|
||
|
Alpha virt. eigenvalues -- 11.74293 11.74293 11.75801 13.74208 31.30395
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
O O O O O
|
||
|
Eigenvalues -- -15.63750 -1.15555 -0.58670 -0.53686 -0.53686
|
||
|
1 1 N 1S 0.60399 -0.11845 -0.05100 0.00000 0.00000
|
||
|
2 2S -0.43047 0.20427 0.09041 0.00000 0.00000
|
||
|
3 3S 0.01724 0.24449 0.11408 0.00000 0.00000
|
||
|
4 4S -0.00438 0.49602 0.25970 0.00000 0.00000
|
||
|
5 5S 0.00055 0.20018 0.26867 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.17295
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.17295 0.00000
|
||
|
8 6PZ -0.00173 -0.03010 0.13015 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.33728
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.33728 0.00000
|
||
|
11 7PZ 0.00046 -0.06236 0.24989 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.44643
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.44643 0.00000
|
||
|
14 8PZ 0.00061 -0.07224 0.29741 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.26013
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.26013 0.00000
|
||
|
17 9PZ 0.00017 -0.01228 0.16303 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00278 -0.00461 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00217
|
||
|
20 10D-1 0.00000 0.00000 0.00000 -0.00217 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00004 0.01042 -0.01578 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00899
|
||
|
25 11D-1 0.00000 0.00000 0.00000 -0.00899 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.00025 0.01069 -0.01914 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.01974
|
||
|
30 12D-1 0.00000 0.00000 0.00000 -0.01974 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 -0.00002 -0.00111 0.00092 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00145
|
||
|
35 13F-1 0.00000 0.00000 0.00000 -0.00145 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00007 -0.00247 0.00102 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.00231
|
||
|
42 14F-1 0.00000 0.00000 0.00000 -0.00231 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00037 -0.00032 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 -0.00026
|
||
|
49 15G-1 0.00000 0.00000 0.00000 -0.00026 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S -0.00003 0.04630 -0.05476 0.00000 0.00000
|
||
|
57 2S 0.00052 0.11833 -0.14705 0.00000 0.00000
|
||
|
58 3S 0.00136 0.11426 -0.24912 0.00000 0.00000
|
||
|
59 4S -0.00024 0.00970 -0.05717 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00386
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00386 0.00000
|
||
|
62 5PZ -0.00009 0.00625 -0.00337 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00909
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00909 0.00000
|
||
|
65 6PZ 0.00057 0.01620 -0.01703 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.01837
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.01837 0.00000
|
||
|
68 7PZ 0.00054 0.01142 -0.01894 0.00000 0.00000
|
||
|
69 8D 0 0.00006 0.00214 -0.00142 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00168
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00168 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00025 0.00303 -0.00568 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00310
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00310 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00011 0.00052 -0.00067 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00082
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00082 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.12049 0.40256 0.44695 0.44695 0.47469
|
||
|
1 1 N 1S 0.02890 0.02216 0.00000 0.00000 0.00944
|
||
|
2 2S -0.05439 -0.02273 0.00000 0.00000 0.00511
|
||
|
3 3S -0.07664 0.23992 0.00000 0.00000 0.14071
|
||
|
4 4S -0.12814 -1.40821 0.00000 0.00000 -0.84034
|
||
|
5 5S -2.01492 -3.53550 0.00000 0.00000 -1.21241
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.12513 0.00000
|
||
|
7 6PY 0.00000 0.00000 -0.12513 0.00000 0.00000
|
||
|
8 6PZ 0.04677 -0.01622 0.00000 0.00000 -0.12711
|
||
|
9 7PX 0.00000 0.00000 0.00000 -0.07907 0.00000
|
||
|
10 7PY 0.00000 0.00000 -0.07907 0.00000 0.00000
|
||
|
11 7PZ 0.06342 -0.02794 0.00000 0.00000 -0.20418
|
||
|
12 8PX 0.00000 0.00000 0.00000 -0.84280 0.00000
|
||
|
13 8PY 0.00000 0.00000 -0.84280 0.00000 0.00000
|
||
|
14 8PZ 0.35276 1.24053 0.00000 0.00000 -0.17767
|
||
|
15 9PX 0.00000 0.00000 0.00000 1.41237 0.00000
|
||
|
16 9PY 0.00000 0.00000 1.41237 0.00000 0.00000
|
||
|
17 9PZ 0.96316 2.94382 0.00000 0.00000 1.34443
|
||
|
18 10D 0 -0.00134 0.01661 0.00000 0.00000 -0.01041
|
||
|
19 10D+1 0.00000 0.00000 0.00000 -0.00357 0.00000
|
||
|
20 10D-1 0.00000 0.00000 -0.00357 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00790 -0.09544 0.00000 0.00000 0.02618
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.02952 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.02952 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.18557 -0.77722 0.00000 0.00000 -0.34597
|
||
|
29 12D+1 0.00000 0.00000 0.00000 -0.08643 0.00000
|
||
|
30 12D-1 0.00000 0.00000 -0.08643 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 -0.00293 0.00154 0.00000 0.00000 -0.00041
|
||
|
34 13F+1 0.00000 0.00000 0.00000 -0.00381 0.00000
|
||
|
35 13F-1 0.00000 0.00000 -0.00381 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.01951 0.14175 0.00000 0.00000 0.00622
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.01057 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.01057 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 -0.00247 -0.01849 0.00000 0.00000 0.00106
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00312 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00312 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S -0.00461 0.02960 0.00000 0.00000 -0.04495
|
||
|
57 2S 0.07719 0.20128 0.00000 0.00000 -0.04067
|
||
|
58 3S 0.67578 5.23232 0.00000 0.00000 0.63914
|
||
|
59 4S 2.24043 0.44167 0.00000 0.00000 1.34638
|
||
|
60 5PX 0.00000 0.00000 0.00000 -0.00388 0.00000
|
||
|
61 5PY 0.00000 0.00000 -0.00388 0.00000 0.00000
|
||
|
62 5PZ 0.00350 -0.04553 0.00000 0.00000 0.02890
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.02181 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.02181 0.00000 0.00000
|
||
|
65 6PZ -0.02599 0.42886 0.00000 0.00000 -0.08453
|
||
|
66 7PX 0.00000 0.00000 0.00000 -0.16268 0.00000
|
||
|
67 7PY 0.00000 0.00000 -0.16268 0.00000 0.00000
|
||
|
68 7PZ 0.46847 1.40065 0.00000 0.00000 1.21138
|
||
|
69 8D 0 -0.00440 0.00978 0.00000 0.00000 -0.01176
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00448 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00448 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.03259 0.25571 0.00000 0.00000 0.08407
|
||
|
75 9D+1 0.00000 0.00000 0.00000 -0.01234 0.00000
|
||
|
76 9D-1 0.00000 0.00000 -0.01234 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 -0.00208 0.02651 0.00000 0.00000 0.00477
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00833 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00833 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.55866 0.63787 0.63787 0.88193 0.88193
|
||
|
1 1 N 1S 0.07644 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.11341 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S -0.11278 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S -0.69327 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 6.43023 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 -0.02502 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 -0.02502 0.00000 0.00000
|
||
|
8 6PZ 0.00234 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 -0.01727 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 -0.01727 0.00000 0.00000
|
||
|
11 7PZ 0.18159 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 -0.29533 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 -0.29533 0.00000 0.00000
|
||
|
14 8PZ -1.62663 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 -0.60463 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 -0.60463 0.00000 0.00000
|
||
|
17 9PZ -2.17368 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 -0.01403 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 -0.01711 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 -0.01711 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.05172
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.05172 0.00000
|
||
|
23 11D 0 0.10430 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.01724 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.01724 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.12222
|
||
|
27 11D-2 0.00000 0.00000 0.00000 -0.12222 0.00000
|
||
|
28 12D 0 0.83877 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.04353 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.04353 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 1.06171
|
||
|
32 12D-2 0.00000 0.00000 0.00000 1.06171 0.00000
|
||
|
33 13F 0 0.00407 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00872 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00872 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00238
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00238 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 -0.15054 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 -0.06933 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 -0.06933 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.02221
|
||
|
44 14F-2 0.00000 0.00000 0.00000 -0.02221 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.02031 0.00000 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00503 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00503 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00251
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00251 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.04331 0.00000 0.00000 0.00000 0.00000
|
||
|
57 2S -0.20588 0.00000 0.00000 0.00000 0.00000
|
||
|
58 3S -4.00642 0.00000 0.00000 0.00000 0.00000
|
||
|
59 4S -2.31880 0.00000 0.00000 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.06187 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.06187 0.00000 0.00000
|
||
|
62 5PZ 0.00907 0.00000 0.00000 0.00000 0.00000
|
||
|
63 6PX 0.00000 -0.21584 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 -0.21584 0.00000 0.00000
|
||
|
65 6PZ -0.30739 0.00000 0.00000 0.00000 0.00000
|
||
|
66 7PX 0.00000 1.48431 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 1.48431 0.00000 0.00000
|
||
|
68 7PZ -2.02371 0.00000 0.00000 0.00000 0.00000
|
||
|
69 8D 0 -0.00380 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 -0.00542 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 -0.00542 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00299
|
||
|
73 8D-2 0.00000 0.00000 0.00000 -0.00299 0.00000
|
||
|
74 9D 0 -0.23121 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.11354 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.11354 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.01055
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.01055 0.00000
|
||
|
79 10F 0 -0.00693 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.02593 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.02593 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 -0.00949
|
||
|
83 10F-2 0.00000 0.00000 0.00000 -0.00949 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.04447 1.14506 1.14506 1.22571 1.54638
|
||
|
1 1 N 1S 0.02380 0.00000 0.00000 0.02799 -0.02007
|
||
|
2 2S -0.03956 0.00000 0.00000 -0.00296 0.02749
|
||
|
3 3S 0.13557 0.00000 0.00000 0.86541 0.27141
|
||
|
4 4S -2.37774 0.00000 0.00000 -5.12228 -1.68819
|
||
|
5 5S -1.92477 0.00000 0.00000 -8.02732 1.16921
|
||
|
6 6PX 0.00000 -0.01432 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 -0.01432 0.00000 0.00000
|
||
|
8 6PZ 0.06501 0.00000 0.00000 0.06550 -0.13899
|
||
|
9 7PX 0.00000 0.04435 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.04435 0.00000 0.00000
|
||
|
11 7PZ 0.19266 0.00000 0.00000 0.01739 -0.09780
|
||
|
12 8PX 0.00000 -0.59204 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 -0.59204 0.00000 0.00000
|
||
|
14 8PZ 1.56411 0.00000 0.00000 4.96924 0.74632
|
||
|
15 9PX 0.00000 -0.71916 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 -0.71916 0.00000 0.00000
|
||
|
17 9PZ 0.29093 0.00000 0.00000 3.89611 -0.61024
|
||
|
18 10D 0 0.02673 0.00000 0.00000 0.02323 0.05033
|
||
|
19 10D+1 0.00000 0.03441 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.03441 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.13968 0.00000 0.00000 -0.46343 -0.45239
|
||
|
24 11D+1 0.00000 -0.03237 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -0.03237 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.60652 0.00000 0.00000 -2.74755 0.93678
|
||
|
29 12D+1 0.00000 1.87557 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 1.87557 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.02772 0.00000 0.00000 0.02244 0.04004
|
||
|
34 13F+1 0.00000 0.01563 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.01563 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 -0.13296 0.00000 0.00000 0.40362 0.07237
|
||
|
41 14F+1 0.00000 -0.26025 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 -0.26025 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.01988 0.00000 0.00000 -0.05649 0.00169
|
||
|
48 15G+1 0.00000 0.04764 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.04764 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.04195 0.00000 0.00000 -0.09257 -0.06752
|
||
|
57 2S -0.21143 0.00000 0.00000 0.07328 -1.44412
|
||
|
58 3S 2.63671 0.00000 0.00000 12.73952 1.80254
|
||
|
59 4S 0.97676 0.00000 0.00000 1.14576 -1.00496
|
||
|
60 5PX 0.00000 -0.00669 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 -0.00669 0.00000 0.00000
|
||
|
62 5PZ 0.01672 0.00000 0.00000 -0.12296 -0.11563
|
||
|
63 6PX 0.00000 0.06651 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.06651 0.00000 0.00000
|
||
|
65 6PZ -0.19848 0.00000 0.00000 1.20893 0.70247
|
||
|
66 7PX 0.00000 1.84119 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 1.84119 0.00000 0.00000
|
||
|
68 7PZ 3.16188 0.00000 0.00000 5.22310 0.25442
|
||
|
69 8D 0 -0.03477 0.00000 0.00000 0.02038 0.01175
|
||
|
70 8D+1 0.00000 -0.01859 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 -0.01859 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.41685 0.00000 0.00000 0.85597 0.46219
|
||
|
75 9D+1 0.00000 0.42174 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.42174 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.06010 0.00000 0.00000 0.08692 0.08894
|
||
|
80 10F+1 0.00000 0.06553 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.06553 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.08349 2.08349 2.12495 2.12495 2.30784
|
||
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 -0.18845 0.00000 0.00000 0.03465
|
||
|
7 6PY -0.18845 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 -1.22335 0.00000 0.00000 0.35515
|
||
|
10 7PY -1.22335 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 1.92452 0.00000 0.00000 -0.53525
|
||
|
13 8PY 1.92452 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 -0.57854 0.00000 0.00000 0.49934
|
||
|
16 9PY -0.57854 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.02112 0.00000 0.00000 0.01864
|
||
|
20 10D-1 0.02112 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 -0.00583 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 -0.00583 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 -0.14263 0.00000 0.00000 -0.34514
|
||
|
25 11D-1 -0.14263 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.04112 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.04112 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 -0.12220 0.00000 0.00000 0.17381
|
||
|
30 12D-1 -0.12220 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 -0.37765 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 -0.37765 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00639 0.00000 0.00000 -0.02349
|
||
|
35 13F-1 0.00639 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.02918 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.02918 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.10267 0.00000 0.00000 0.31625
|
||
|
42 14F-1 0.10267 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 -0.24851 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 -0.24851 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 -0.02564 0.00000 0.00000 0.01179
|
||
|
49 15G-1 -0.02564 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 -0.01963 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 -0.01963 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 5PX 0.00000 -0.03449 0.00000 0.00000 -0.16995
|
||
|
61 5PY -0.03449 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.27809 0.00000 0.00000 1.28681
|
||
|
64 6PY 0.27809 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 7PX 0.00000 -0.49629 0.00000 0.00000 -0.96744
|
||
|
67 7PY -0.49629 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 -0.01073 0.00000 0.00000 0.00729
|
||
|
71 8D-1 -0.01073 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 -0.13293 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 -0.13293 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 -0.16146 0.00000 0.00000 -0.11517
|
||
|
76 9D-1 -0.16146 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 1.00251 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 1.00251 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 -0.07647 0.00000 0.00000 -0.03747
|
||
|
81 10F-1 -0.07647 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 -0.01101 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 -0.01101 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.30784 2.43334 2.54333 2.63807 2.63807
|
||
|
1 1 N 1S 0.00000 0.08428 -0.02079 0.00000 0.00000
|
||
|
2 2S 0.00000 -0.24238 0.01361 0.00000 0.00000
|
||
|
3 3S 0.00000 -0.51905 0.12072 0.00000 0.00000
|
||
|
4 4S 0.00000 -1.49728 -2.82676 0.00000 0.00000
|
||
|
5 5S 0.00000 -4.76404 -2.31786 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.02039
|
||
|
7 6PY 0.03465 0.00000 0.00000 -0.02039 0.00000
|
||
|
8 6PZ 0.00000 -0.11230 -0.13434 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.09143
|
||
|
10 7PY 0.35515 0.00000 0.00000 0.09143 0.00000
|
||
|
11 7PZ 0.00000 -1.25372 -0.10419 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -1.55244
|
||
|
13 8PY -0.53525 0.00000 0.00000 -1.55244 0.00000
|
||
|
14 8PZ 0.00000 4.94332 2.01873 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.41166
|
||
|
16 9PY 0.49934 0.00000 0.00000 -0.41166 0.00000
|
||
|
17 9PZ 0.00000 1.32143 0.58290 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.05859 -0.00045 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.03956
|
||
|
20 10D-1 0.01864 0.00000 0.00000 -0.03956 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -0.20092 -0.55097 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.05926
|
||
|
25 11D-1 -0.34514 0.00000 0.00000 -0.05926 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 -1.89718 0.24562 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 1.58633
|
||
|
30 12D-1 0.17381 0.00000 0.00000 1.58633 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00953 0.05181 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00217
|
||
|
35 13F-1 -0.02349 0.00000 0.00000 0.00217 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.28559 -0.29119 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.46929
|
||
|
42 14F-1 0.31625 0.00000 0.00000 -0.46929 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 -0.08232 0.05363 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.11731
|
||
|
49 15G-1 0.01179 0.00000 0.00000 0.11731 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 -0.05588 -0.01682 0.00000 0.00000
|
||
|
57 2S 0.00000 1.41917 -0.44176 0.00000 0.00000
|
||
|
58 3S 0.00000 5.96243 3.92479 0.00000 0.00000
|
||
|
59 4S 0.00000 0.71354 0.82862 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 -0.01640
|
||
|
61 5PY -0.16995 0.00000 0.00000 -0.01640 0.00000
|
||
|
62 5PZ 0.00000 -0.08127 0.02799 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.04899
|
||
|
64 6PY 1.28681 0.00000 0.00000 0.04899 0.00000
|
||
|
65 6PZ 0.00000 1.33574 -0.85707 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 1.91094
|
||
|
67 7PY -0.96744 0.00000 0.00000 1.91094 0.00000
|
||
|
68 7PZ 0.00000 2.27485 3.58528 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.07329 -0.12237 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 -0.13740
|
||
|
71 8D-1 0.00729 0.00000 0.00000 -0.13740 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.22301 1.43780 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 1.95504
|
||
|
76 9D-1 -0.11517 0.00000 0.00000 1.95504 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 -0.00860 0.11153 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.13420
|
||
|
81 10F-1 -0.03747 0.00000 0.00000 0.13420 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.66293 2.66293 2.95885 3.01231 3.01231
|
||
|
1 1 N 1S 0.00000 0.00000 -0.06873 -0.06880 0.00000
|
||
|
2 2S 0.00000 0.00000 0.25328 0.35559 0.00000
|
||
|
3 3S 0.00000 0.00000 0.98388 3.02344 0.00000
|
||
|
4 4S 0.00000 0.00000 0.38594 -9.09841 0.00000
|
||
|
5 5S 0.00000 0.00000 2.29794 -4.74673 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 -0.04774 -0.04516 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 -0.20847 -0.06588 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 -1.63075 6.17969 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 -0.87255 2.37425 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.03995 0.06699 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 -0.04229
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.04233 -0.15107 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.94734
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 1.08347 -2.58690 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 -0.35180
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.09416 0.04261 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.06884
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 -0.11055 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 -0.11055 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 -1.17674 0.48409 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.79179
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 1.05164 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 1.05164 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.04411 -0.09367 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00079
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 -0.00569 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 -0.00569 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.04505 -0.07023 0.00000
|
||
|
57 2S 0.00000 0.00000 -1.42858 1.38609 0.00000
|
||
|
58 3S 0.00000 0.00000 -2.29524 10.82405 0.00000
|
||
|
59 4S 0.00000 0.00000 -0.52650 0.48213 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.00201 -0.18239 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00000 -0.79412 2.19242 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 -0.99168 4.78468 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.02959 0.01154 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.06425
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 -0.84560 1.74996 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 -0.57830
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.03305 0.13759 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.01503
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.01944 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.01944 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.02969 3.05519 3.05519 3.14622 3.14622
|
||
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00118
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00118 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.11889
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.11889 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.68519
|
||
|
13 8PY 0.00000 0.00000 0.00000 -0.68519 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.26421
|
||
|
16 9PY 0.00000 0.00000 0.00000 -0.26421 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00579
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00579 0.00000
|
||
|
21 10D+2 0.00000 0.00000 -0.03877 0.00000 0.00000
|
||
|
22 10D-2 -0.04229 -0.03877 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.71253
|
||
|
25 11D-1 0.00000 0.00000 0.00000 -0.71253 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.91072 0.00000 0.00000
|
||
|
27 11D-2 0.94734 0.91072 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 1.30465
|
||
|
30 12D-1 0.00000 0.00000 0.00000 1.30465 0.00000
|
||
|
31 12D+2 0.00000 0.00000 -0.72192 0.00000 0.00000
|
||
|
32 12D-2 -0.35180 -0.72192 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.08927
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.08927 0.00000
|
||
|
36 13F+2 0.00000 0.00000 -0.08598 0.00000 0.00000
|
||
|
37 13F-2 0.06884 -0.08598 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 -1.23893
|
||
|
42 14F-1 0.00000 0.00000 0.00000 -1.23893 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.87601 0.00000 0.00000
|
||
|
44 14F-2 -0.79179 0.87601 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.08950
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.08950 0.00000
|
||
|
50 15G+2 0.00000 0.00000 -0.01465 0.00000 0.00000
|
||
|
51 15G-2 0.00079 -0.01465 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 -0.09272
|
||
|
61 5PY 0.00000 0.00000 0.00000 -0.09272 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.77200
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.77200 0.00000
|
||
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.76452
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.76452 0.00000
|
||
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.07112
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.07112 0.00000
|
||
|
72 8D+2 0.00000 0.00000 -0.04808 0.00000 0.00000
|
||
|
73 8D-2 0.06425 -0.04808 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.35086
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.35086 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.61160 0.00000 0.00000
|
||
|
78 9D-2 -0.57830 0.61160 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.16163
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.16163 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.05066 0.00000 0.00000
|
||
|
83 10F-2 0.01503 0.05066 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.86411 4.08753 4.08753 4.43615 5.96111
|
||
|
1 1 N 1S 0.05324 0.00000 0.00000 0.01974 0.00000
|
||
|
2 2S -0.26404 0.00000 0.00000 -0.15055 0.00000
|
||
|
3 3S -1.28340 0.00000 0.00000 -2.43570 0.00000
|
||
|
4 4S -1.60722 0.00000 0.00000 8.02895 0.00000
|
||
|
5 5S -0.01557 0.00000 0.00000 2.80829 0.00000
|
||
|
6 6PX 0.00000 -0.00194 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 -0.00194 0.00000 0.00000
|
||
|
8 6PZ 0.11878 0.00000 0.00000 -0.01668 0.00000
|
||
|
9 7PX 0.00000 -0.28487 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 -0.28487 0.00000 0.00000
|
||
|
11 7PZ 1.12977 0.00000 0.00000 0.07761 0.00000
|
||
|
12 8PX 0.00000 2.00671 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 2.00671 0.00000 0.00000
|
||
|
14 8PZ 0.12505 0.00000 0.00000 -6.54617 0.00000
|
||
|
15 9PX 0.00000 0.10465 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.10465 0.00000 0.00000
|
||
|
17 9PZ -0.16088 0.00000 0.00000 -1.17892 0.00000
|
||
|
18 10D 0 0.03132 0.00000 0.00000 -0.10771 0.00000
|
||
|
19 10D+1 0.00000 0.05339 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.05339 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.72364 0.00000 0.00000 2.23155 0.00000
|
||
|
24 11D+1 0.00000 -1.28164 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -1.28164 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 1.08785 0.00000 0.00000 1.93618 0.00000
|
||
|
29 12D+1 0.00000 -1.13704 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 -1.13704 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.09210 0.00000 0.00000 -0.01689 0.00000
|
||
|
34 13F+1 0.00000 -0.08091 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 -0.08091 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.00163
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 -0.97546 0.00000 0.00000 -1.47200 0.00000
|
||
|
41 14F+1 0.00000 1.60519 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 1.60519 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.13991
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.04359 0.00000 0.00000 0.06937 0.00000
|
||
|
48 15G+1 0.00000 -0.05184 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 -0.05184 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 -0.28228
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.13174 0.00000 0.00000 -0.14330 0.00000
|
||
|
57 2S -1.64054 0.00000 0.00000 -3.53998 0.00000
|
||
|
58 3S 2.50549 0.00000 0.00000 -7.39534 0.00000
|
||
|
59 4S -0.16768 0.00000 0.00000 0.07067 0.00000
|
||
|
60 5PX 0.00000 0.17438 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.17438 0.00000 0.00000
|
||
|
62 5PZ -0.19860 0.00000 0.00000 0.37716 0.00000
|
||
|
63 6PX 0.00000 -1.81904 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 -1.81904 0.00000 0.00000
|
||
|
65 6PZ 0.95691 0.00000 0.00000 -3.98523 0.00000
|
||
|
66 7PX 0.00000 -1.06048 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 -1.06048 0.00000 0.00000
|
||
|
68 7PZ 1.67248 0.00000 0.00000 -2.52515 0.00000
|
||
|
69 8D 0 -0.17356 0.00000 0.00000 -0.15404 0.00000
|
||
|
70 8D+1 0.00000 0.09330 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.09330 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 1.75084 0.00000 0.00000 -1.20897 0.00000
|
||
|
75 9D+1 0.00000 -1.93852 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 -1.93852 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.04718 0.00000 0.00000 -0.32375 0.00000
|
||
|
80 10F+1 0.00000 -0.10933 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 -0.10933 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.92491
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
V V V V V
|
||
|
Eigenvalues -- 5.96111 6.30938 6.30938 6.89151 6.89151
|
||
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.35959 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.35959
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.29609 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.29609
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 -0.72795 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.72795
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 -0.07601 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.07601
|
||
|
21 10D+2 0.00000 0.00000 -0.02530 0.00000 0.00000
|
||
|
22 10D-2 0.00000 -0.02530 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.64682 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.64682
|
||
|
26 11D+2 0.00000 0.00000 -0.17231 0.00000 0.00000
|
||
|
27 11D-2 0.00000 -0.17231 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.15258 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.15258
|
||
|
31 12D+2 0.00000 0.00000 -0.03015 0.00000 0.00000
|
||
|
32 12D-2 0.00000 -0.03015 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.26204 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.26204
|
||
|
36 13F+2 0.00000 0.00000 -0.10861 0.00000 0.00000
|
||
|
37 13F-2 0.00000 -0.10861 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 -0.00163 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 -0.46352 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.46352
|
||
|
43 14F+2 0.00000 0.00000 0.34333 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.34333 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 -0.13991 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 -0.18168 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 -0.18168
|
||
|
50 15G+2 0.00000 0.00000 0.39581 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.39581 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 -0.28228 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.56221 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.56221
|
||
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 -0.18865 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 -0.18865
|
||
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.58407 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.58407
|
||
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.28850 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.28850
|
||
|
72 8D+2 0.00000 0.00000 0.14622 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.14622 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.47512 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.47512
|
||
|
77 9D+2 0.00000 0.00000 0.06267 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.06267 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.79764 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.79764
|
||
|
82 10F+2 0.00000 0.00000 0.82385 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.82385 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.92491 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
V V V V V
|
||
|
Eigenvalues -- 6.99640 7.16644 7.16644 7.43703 7.43703
|
||
|
1 1 N 1S 0.03938 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.19009 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S -1.62570 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 2.45213 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 1.22350 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.12675 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.67782 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ -2.32962 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ -0.56944 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.24938 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.07453 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 1.13061 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 -0.05743 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 -0.04194 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.04194
|
||
|
40 14F 0 -0.29438 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 -0.03646 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.03646
|
||
|
47 15G 0 0.31123 0.00000 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.97048 0.00000
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||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.97048
|
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|
54 15G+4 0.00000 0.00000 1.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 1.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.08343 0.00000 0.00000 0.00000 0.00000
|
||
|
57 2S -1.19210 0.00000 0.00000 0.00000 0.00000
|
||
|
58 3S -2.37667 0.00000 0.00000 0.00000 0.00000
|
||
|
59 4S -0.03879 0.00000 0.00000 0.00000 0.00000
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||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.58188 0.00000 0.00000 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ -1.16093 0.00000 0.00000 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ -0.50630 0.00000 0.00000 0.00000 0.00000
|
||
|
69 8D 0 0.07208 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.13627 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.86022 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.42662 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.42662
|
||
|
56 57 58 59 60
|
||
|
V V V V V
|
||
|
Eigenvalues -- 7.56178 7.60282 7.60282 8.06585 8.06585
|
||
|
1 1 N 1S 0.02159 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.14357 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S -0.59722 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S -1.04563 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.01677 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.40431 0.00000 -0.94346 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.40431 0.00000 -0.94346
|
||
|
8 6PZ 0.11446 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 -0.49643 0.00000 1.20614 0.00000
|
||
|
10 7PY 0.00000 0.00000 -0.49643 0.00000 1.20614
|
||
|
11 7PZ 0.65790 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 1.84938 0.00000 -1.13500 0.00000
|
||
|
13 8PY 0.00000 0.00000 1.84938 0.00000 -1.13500
|
||
|
14 8PZ 0.58246 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.06878 0.00000 0.32273 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.06878 0.00000 0.32273
|
||
|
17 9PZ 0.00801 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.23786 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 -0.08246 0.00000 0.09118 0.00000
|
||
|
20 10D-1 0.00000 0.00000 -0.08246 0.00000 0.09118
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.66129 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 -0.77188 0.00000 0.22555 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -0.77188 0.00000 0.22555
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.06133 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 -1.06685 0.00000 0.26010 0.00000
|
||
|
30 12D-1 0.00000 0.00000 -1.06685 0.00000 0.26010
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.32874 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.12584 0.00000 0.00735 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.12584 0.00000 0.00735
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 -0.01280 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.89363 0.00000 -0.36536 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.89363 0.00000 -0.36536
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 -0.60672 0.00000 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 -0.84316 0.00000 0.06667 0.00000
|
||
|
49 15G-1 0.00000 0.00000 -0.84316 0.00000 0.06667
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.43519 0.00000 0.00000 0.00000 0.00000
|
||
|
57 2S -0.11967 0.00000 0.00000 0.00000 0.00000
|
||
|
58 3S 1.36388 0.00000 0.00000 0.00000 0.00000
|
||
|
59 4S -0.27999 0.00000 0.00000 0.00000 0.00000
|
||
|
60 5PX 0.00000 -0.07548 0.00000 -1.24433 0.00000
|
||
|
61 5PY 0.00000 0.00000 -0.07548 0.00000 -1.24433
|
||
|
62 5PZ -0.91727 0.00000 0.00000 0.00000 0.00000
|
||
|
63 6PX 0.00000 -1.02049 0.00000 1.54564 0.00000
|
||
|
64 6PY 0.00000 0.00000 -1.02049 0.00000 1.54564
|
||
|
65 6PZ 1.68858 0.00000 0.00000 0.00000 0.00000
|
||
|
66 7PX 0.00000 -1.14221 0.00000 -0.24504 0.00000
|
||
|
67 7PY 0.00000 0.00000 -1.14221 0.00000 -0.24504
|
||
|
68 7PZ 0.22022 0.00000 0.00000 0.00000 0.00000
|
||
|
69 8D 0 0.30476 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.58970 0.00000 0.27215 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.58970 0.00000 0.27215
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.61746 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 -1.78421 0.00000 0.23995 0.00000
|
||
|
76 9D-1 0.00000 0.00000 -1.78421 0.00000 0.23995
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.71830 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 -0.84145 0.00000 0.11514 0.00000
|
||
|
81 10F-1 0.00000 0.00000 -0.84145 0.00000 0.11514
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
V V V V V
|
||
|
Eigenvalues -- 8.11415 8.11415 8.17017 8.33826 8.56323
|
||
|
1 1 N 1S 0.00000 0.00000 -0.01291 0.00251 0.00000
|
||
|
2 2S 0.00000 0.00000 0.08912 -0.08015 0.00000
|
||
|
3 3S 0.00000 0.00000 1.63665 -0.35706 0.00000
|
||
|
4 4S 0.00000 0.00000 -4.43144 -2.53693 0.00000
|
||
|
5 5S 0.00000 0.00000 -3.30681 -1.36535 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.84021
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.98835 -0.44471 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -1.06320
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 -1.68135 1.16947 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.54172
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 5.32070 1.14160 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.24761
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 1.14530 0.58581 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.13646 -0.18629 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.25198
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.03120 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.03120 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.81817 -0.23409 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.54462
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.05756 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.05756 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 -2.07642 -0.18484 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.82201
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.22354 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.22354 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 -0.08932 0.25917 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.52220
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 -0.15850 0.00000 0.00000 0.00000
|
||
|
37 13F-2 -0.15850 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 1.14621 -0.09344 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 -1.04974
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 -0.27192 0.00000 0.00000 0.00000
|
||
|
44 14F-2 -0.27192 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 -0.61607 -0.33484 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.31968
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.39920 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.39920 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 -0.98816 -0.33358 0.00000
|
||
|
57 2S 0.00000 0.00000 4.01007 0.35907 0.00000
|
||
|
58 3S 0.00000 0.00000 4.57483 3.12484 0.00000
|
||
|
59 4S 0.00000 0.00000 0.62821 0.36774 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 -0.94377
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.37155 0.21397 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 1.73963
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00000 1.52056 0.52426 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.49533
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 2.03983 2.17273 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.31171 -0.97204 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 -0.02546
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 1.08073 0.00000 0.00000 0.00000
|
||
|
73 8D-2 1.08073 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.26661 1.72668 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 1.14916
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 -0.83846 0.00000 0.00000 0.00000
|
||
|
78 9D-2 -0.83846 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.12298 0.63945 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.66799
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 -0.56227 0.00000 0.00000 0.00000
|
||
|
83 10F-2 -0.56227 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
V V V V V
|
||
|
Eigenvalues -- 8.56323 8.64385 8.64385 8.81224 8.81224
|
||
|
1 1 N 1S 0.00000 0.00000 0.00000 0.01181 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.01071 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.25745 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 -0.01832 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.12837 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.84021 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 -0.58575 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY -1.06320 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.65877 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY -0.54172 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.01329 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY -0.24761 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.12481 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 -0.15861 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.25198 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.33184 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.33184 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 -0.21575 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.54462 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 -0.10987 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 -0.10987 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 -0.49728 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.82201 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.19671 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.19671 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 -0.90984 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.52220 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.23065 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.23065 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 1.17546
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.98548 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 -1.04974 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 -0.49788 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 -0.49788 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.53843
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.00000 -0.59179 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.31968 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.96359 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.96359 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.03924
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.00000 0.09336 0.00000
|
||
|
57 2S 0.00000 0.00000 0.00000 1.29837 0.00000
|
||
|
58 3S 0.00000 0.00000 0.00000 -0.76307 0.00000
|
||
|
59 4S 0.00000 0.00000 0.00000 -0.01734 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY -0.94377 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.00000 0.33887 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 1.73963 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00000 0.00000 0.28197 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.49533 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 0.00000 -0.68398 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.36433 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 -0.02546 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 -0.50596 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 -0.50596 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 -0.30403 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 1.14916 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 -0.18087 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 -0.18087 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.12786 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.66799 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 -0.68026 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 -0.68026 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.05553
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
V V V V V
|
||
|
Eigenvalues -- 8.82559 8.97518 8.97518 9.07718 9.07718
|
||
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.14948 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.14948
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.30681 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.30681
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.24136 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.24136
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 -0.00156 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.00156
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.50451 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.50451
|
||
|
21 10D+2 0.00000 0.00000 -0.18709 0.00000 0.00000
|
||
|
22 10D-2 0.00000 -0.18709 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.66475 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.66475
|
||
|
26 11D+2 0.00000 0.00000 0.12633 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.12633 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.06808 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.06808
|
||
|
31 12D+2 0.00000 0.00000 0.02000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.02000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.44874 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.44874
|
||
|
36 13F+2 0.00000 0.00000 1.14891 0.00000 0.00000
|
||
|
37 13F-2 0.00000 1.14891 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 1.17546 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 -0.25198 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.25198
|
||
|
43 14F+2 0.00000 0.00000 -0.57141 0.00000 0.00000
|
||
|
44 14F-2 0.00000 -0.57141 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 -0.53843 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.62070 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.62070
|
||
|
50 15G+2 0.00000 0.00000 -0.02103 0.00000 0.00000
|
||
|
51 15G-2 0.00000 -0.02103 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.03924 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.54162 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.54162
|
||
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 -0.35928 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 -0.35928
|
||
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 -0.13442 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 -0.13442
|
||
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.84887 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.84887
|
||
|
72 8D+2 0.00000 0.00000 0.28727 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.28727 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 -0.81282 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 -0.81282
|
||
|
77 9D+2 0.00000 0.00000 -0.27796 0.00000 0.00000
|
||
|
78 9D-2 0.00000 -0.27796 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 -0.44849 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 -0.44849
|
||
|
82 10F+2 0.00000 0.00000 0.07786 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.07786 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.05553 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
V V V V V
|
||
|
Eigenvalues -- 9.50262 9.50262 9.74406 9.74406 10.05838
|
||
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.02595
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00457
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.98731
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 5.16410
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 2.11429
|
||
|
6 6PX 0.00000 0.00000 0.22308 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.22308 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00484
|
||
|
9 7PX 0.00000 0.00000 -0.41841 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 -0.41841 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.23115
|
||
|
12 8PX 0.00000 0.00000 0.68912 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.68912 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -4.07341
|
||
|
15 9PX 0.00000 0.00000 0.00693 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00693 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.81379
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.67895
|
||
|
19 10D+1 0.00000 0.00000 0.98272 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.98272 0.00000
|
||
|
21 10D+2 0.00000 1.29277 0.00000 0.00000 0.00000
|
||
|
22 10D-2 1.29277 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 1.36658
|
||
|
24 11D+1 0.00000 0.00000 -0.80436 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 -0.80436 0.00000
|
||
|
26 11D+2 0.00000 -1.07643 0.00000 0.00000 0.00000
|
||
|
27 11D-2 -1.07643 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 1.06434
|
||
|
29 12D+1 0.00000 0.00000 -0.22866 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 -0.22866 0.00000
|
||
|
31 12D+2 0.00000 0.32340 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.32340 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.46569
|
||
|
34 13F+1 0.00000 0.00000 -0.82741 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 -0.82741 0.00000
|
||
|
36 13F+2 0.00000 0.10659 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.10659 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 -0.61074
|
||
|
41 14F+1 0.00000 0.00000 0.74507 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.74507 0.00000
|
||
|
43 14F+2 0.00000 0.11036 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.11036 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 -0.27406
|
||
|
48 15G+1 0.00000 0.00000 -0.21029 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 -0.21029 0.00000
|
||
|
50 15G+2 0.00000 -0.29803 0.00000 0.00000 0.00000
|
||
|
51 15G-2 -0.29803 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.00000 0.00000 1.05993
|
||
|
57 2S 0.00000 0.00000 0.00000 0.00000 -2.69292
|
||
|
58 3S 0.00000 0.00000 0.00000 0.00000 -5.02156
|
||
|
59 4S 0.00000 0.00000 0.00000 0.00000 -0.16369
|
||
|
60 5PX 0.00000 0.00000 0.08699 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.08699 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 1.24378
|
||
|
63 6PX 0.00000 0.00000 -0.56747 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 -0.56747 0.00000
|
||
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 -3.06549
|
||
|
66 7PX 0.00000 0.00000 -0.28611 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 -0.28611 0.00000
|
||
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 -2.12972
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.40741
|
||
|
70 8D+1 0.00000 0.00000 0.15718 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.15718 0.00000
|
||
|
72 8D+2 0.00000 0.16653 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.16653 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 -1.39281
|
||
|
75 9D+1 0.00000 0.00000 -0.49551 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 -0.49551 0.00000
|
||
|
77 9D+2 0.00000 0.06077 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.06077 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 -0.08609
|
||
|
80 10F+1 0.00000 0.00000 0.22064 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.22064 0.00000
|
||
|
82 10F+2 0.00000 0.32372 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.32372 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
V V V V V
|
||
|
Eigenvalues -- 11.74293 11.74293 11.75801 13.74208 31.30395
|
||
|
1 1 N 1S 0.00000 0.00000 0.11895 -0.11819 2.16028
|
||
|
2 2S 0.00000 0.00000 -0.12709 -0.10261 3.08716
|
||
|
3 3S 0.00000 0.00000 -1.53707 -2.25159 2.92005
|
||
|
4 4S 0.00000 0.00000 0.18407 9.04878 -1.96562
|
||
|
5 5S 0.00000 0.00000 0.48961 2.60100 -0.31000
|
||
|
6 6PX 0.37413 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.37413 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 -0.35553 0.96618 0.21339
|
||
|
9 7PX -0.50840 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 -0.50840 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 1.78207 -1.75651 -0.95343
|
||
|
12 8PX -1.38886 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 -1.38886 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 -1.49468 -6.71313 1.05619
|
||
|
15 9PX 0.01932 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.01932 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 -0.02712 -1.10919 0.31925
|
||
|
18 10D 0 0.00000 0.00000 -1.17862 -0.78940 0.11798
|
||
|
19 10D+1 -0.93690 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 -0.93690 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.82082 3.37243 0.14886
|
||
|
24 11D+1 2.08974 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 2.08974 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.61401 1.95435 -0.63151
|
||
|
29 12D+1 0.53424 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.53424 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.28025 -0.77575 -0.18130
|
||
|
34 13F+1 -0.63334 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 -0.63334 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 -0.85716 -1.38122 0.29235
|
||
|
41 14F+1 -1.08110 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 -1.08110 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.52004 0.69534 -0.02643
|
||
|
48 15G+1 0.95309 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.95309 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 -0.52165 1.49895 0.13905
|
||
|
57 2S 0.00000 0.00000 -1.18536 -6.47979 0.35093
|
||
|
58 3S 0.00000 0.00000 0.62953 -6.52642 0.90784
|
||
|
59 4S 0.00000 0.00000 -0.17755 -0.14660 0.00795
|
||
|
60 5PX -0.49746 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 -0.49746 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 -1.23958 -0.00275 0.20352
|
||
|
63 6PX 2.09862 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 2.09862 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00000 1.10462 -4.92045 -0.34704
|
||
|
66 7PX 0.47399 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.47399 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 0.38018 -2.58876 0.25826
|
||
|
69 8D 0 0.00000 0.00000 0.02238 -1.28196 -0.12610
|
||
|
70 8D+1 0.87961 0.00000 0.00000 0.00000 0.00000
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||
|
71 8D-1 0.00000 0.87961 0.00000 0.00000 0.00000
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||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 1.05679 -1.30681 -0.43153
|
||
|
75 9D+1 1.38113 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 1.38113 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
79 10F 0 0.00000 0.00000 0.72654 -0.50780 -0.35952
|
||
|
80 10F+1 1.11031 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 1.11031 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 N 1S 0.38144
|
||
|
2 2S -0.28881 0.23521
|
||
|
3 3S -0.02437 0.05284 0.07309
|
||
|
4 4S -0.07464 0.12669 0.15082 0.31349
|
||
|
5 5S -0.03708 0.06495 0.07960 0.16906 0.11226
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.00412 0.00636 0.00746 0.01888 0.02894
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ -0.00508 0.00965 0.01327 0.03396 0.05465
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ -0.00624 0.01187 0.01628 0.04140 0.06545
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ -0.00676 0.01216 0.01560 0.03625 0.04134
|
||
|
18 10D 0 -0.00010 0.00015 0.00016 0.00018 -0.00068
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00045 0.00072 0.00075 0.00107 -0.00215
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.00044 0.00056 0.00042 0.00033 -0.00300
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
33 13F 0 0.00007 -0.00014 -0.00017 -0.00031 0.00003
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||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00028 -0.00044 -0.00049 -0.00096 -0.00022
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 -0.00003 0.00005 0.00005 0.00010 -0.00001
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S -0.00271 0.00452 0.00507 0.00875 -0.00544
|
||
|
57 2S -0.00620 0.01065 0.01216 0.02050 -0.01582
|
||
|
58 3S 0.00000 0.00023 -0.00046 -0.00803 -0.04406
|
||
|
59 4S 0.00162 -0.00308 -0.00416 -0.01004 -0.01342
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ -0.00062 0.00101 0.00114 0.00223 0.00035
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ -0.00071 0.00152 0.00203 0.00361 -0.00133
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ -0.00006 0.00039 0.00064 0.00075 -0.00280
|
||
|
69 8D 0 -0.00015 0.00028 0.00036 0.00069 0.00005
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00008 0.00000 0.00010 0.00003 -0.00092
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00004 0.00000 0.00005 0.00009 -0.00007
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.02991
|
||
|
7 6PY 0.00000 0.02991
|
||
|
8 6PZ 0.00000 0.00000 0.01785
|
||
|
9 7PX 0.05833 0.00000 0.00000 0.11376
|
||
|
10 7PY 0.00000 0.05833 0.00000 0.00000 0.11376
|
||
|
11 7PZ 0.00000 0.00000 0.03440 0.00000 0.00000
|
||
|
12 8PX 0.07721 0.00000 0.00000 0.15057 0.00000
|
||
|
13 8PY 0.00000 0.07721 0.00000 0.00000 0.15057
|
||
|
14 8PZ 0.00000 0.00000 0.04088 0.00000 0.00000
|
||
|
15 9PX 0.04499 0.00000 0.00000 0.08774 0.00000
|
||
|
16 9PY 0.00000 0.04499 0.00000 0.00000 0.08774
|
||
|
17 9PZ 0.00000 0.00000 0.02159 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.00068 0.00000 0.00000
|
||
|
19 10D+1 -0.00038 0.00000 0.00000 -0.00073 0.00000
|
||
|
20 10D-1 0.00000 -0.00038 0.00000 0.00000 -0.00073
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.00237 0.00000 0.00000
|
||
|
24 11D+1 -0.00156 0.00000 0.00000 -0.00303 0.00000
|
||
|
25 11D-1 0.00000 -0.00156 0.00000 0.00000 -0.00303
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 -0.00281 0.00000 0.00000
|
||
|
29 12D+1 -0.00341 0.00000 0.00000 -0.00666 0.00000
|
||
|
30 12D-1 0.00000 -0.00341 0.00000 0.00000 -0.00666
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00015 0.00000 0.00000
|
||
|
34 13F+1 -0.00025 0.00000 0.00000 -0.00049 0.00000
|
||
|
35 13F-1 0.00000 -0.00025 0.00000 0.00000 -0.00049
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00021 0.00000 0.00000
|
||
|
41 14F+1 -0.00040 0.00000 0.00000 -0.00078 0.00000
|
||
|
42 14F-1 0.00000 -0.00040 0.00000 0.00000 -0.00078
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 -0.00005 0.00000 0.00000
|
||
|
48 15G+1 -0.00005 0.00000 0.00000 -0.00009 0.00000
|
||
|
49 15G-1 0.00000 -0.00005 0.00000 0.00000 -0.00009
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 -0.00852 0.00000 0.00000
|
||
|
57 2S 0.00000 0.00000 -0.02270 0.00000 0.00000
|
||
|
58 3S 0.00000 0.00000 -0.03587 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00000 -0.00773 0.00000 0.00000
|
||
|
60 5PX 0.00067 0.00000 0.00000 0.00130 0.00000
|
||
|
61 5PY 0.00000 0.00067 0.00000 0.00000 0.00130
|
||
|
62 5PZ 0.00000 0.00000 -0.00063 0.00000 0.00000
|
||
|
63 6PX 0.00157 0.00000 0.00000 0.00307 0.00000
|
||
|
64 6PY 0.00000 0.00157 0.00000 0.00000 0.00307
|
||
|
65 6PZ 0.00000 0.00000 -0.00270 0.00000 0.00000
|
||
|
66 7PX 0.00318 0.00000 0.00000 0.00620 0.00000
|
||
|
67 7PY 0.00000 0.00318 0.00000 0.00000 0.00620
|
||
|
68 7PZ 0.00000 0.00000 -0.00281 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 -0.00025 0.00000 0.00000
|
||
|
70 8D+1 0.00029 0.00000 0.00000 0.00057 0.00000
|
||
|
71 8D-1 0.00000 0.00029 0.00000 0.00000 0.00057
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 -0.00083 0.00000 0.00000
|
||
|
75 9D+1 0.00054 0.00000 0.00000 0.00105 0.00000
|
||
|
76 9D-1 0.00000 0.00054 0.00000 0.00000 0.00105
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 -0.00010 0.00000 0.00000
|
||
|
80 10F+1 0.00014 0.00000 0.00000 0.00028 0.00000
|
||
|
81 10F-1 0.00000 0.00014 0.00000 0.00000 0.00028
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.06633
|
||
|
12 8PX 0.00000 0.19930
|
||
|
13 8PY 0.00000 0.00000 0.19930
|
||
|
14 8PZ 0.07882 0.00000 0.00000 0.09367
|
||
|
15 9PX 0.00000 0.11613 0.00000 0.00000 0.06767
|
||
|
16 9PY 0.00000 0.00000 0.11613 0.00000 0.00000
|
||
|
17 9PZ 0.04150 0.00000 0.00000 0.04937 0.00000
|
||
|
18 10D 0 -0.00133 0.00000 0.00000 -0.00157 0.00000
|
||
|
19 10D+1 0.00000 -0.00097 0.00000 0.00000 -0.00057
|
||
|
20 10D-1 0.00000 0.00000 -0.00097 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
23 11D 0 -0.00459 0.00000 0.00000 -0.00545 0.00000
|
||
|
24 11D+1 0.00000 -0.00401 0.00000 0.00000 -0.00234
|
||
|
25 11D-1 0.00000 0.00000 -0.00401 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.00545 0.00000 0.00000 -0.00646 0.00000
|
||
|
29 12D+1 0.00000 -0.00881 0.00000 0.00000 -0.00513
|
||
|
30 12D-1 0.00000 0.00000 -0.00881 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00030 0.00000 0.00000 0.00035 0.00000
|
||
|
34 13F+1 0.00000 -0.00065 0.00000 0.00000 -0.00038
|
||
|
35 13F-1 0.00000 0.00000 -0.00065 0.00000 0.00000
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||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00041 0.00000 0.00000 0.00048 0.00000
|
||
|
41 14F+1 0.00000 -0.00103 0.00000 0.00000 -0.00060
|
||
|
42 14F-1 0.00000 0.00000 -0.00103 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
47 15G 0 -0.00010 0.00000 0.00000 -0.00012 0.00000
|
||
|
48 15G+1 0.00000 -0.00012 0.00000 0.00000 -0.00007
|
||
|
49 15G-1 0.00000 0.00000 -0.00012 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S -0.01657 0.00000 0.00000 -0.01963 0.00000
|
||
|
57 2S -0.04412 0.00000 0.00000 -0.05228 0.00000
|
||
|
58 3S -0.06938 0.00000 0.00000 -0.08235 0.00000
|
||
|
59 4S -0.01489 0.00000 0.00000 -0.01770 0.00000
|
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80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 9D-1 0.00001
|
||
|
77 9D+2 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
81 10F-1 0.00000
|
||
|
82 10F+2 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 N 1S 0.38144
|
||
|
2 2S -0.28881 0.23521
|
||
|
3 3S -0.02437 0.05284 0.07309
|
||
|
4 4S -0.07464 0.12669 0.15082 0.31349
|
||
|
5 5S -0.03708 0.06495 0.07960 0.16906 0.11226
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.00412 0.00636 0.00746 0.01888 0.02894
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ -0.00508 0.00965 0.01327 0.03396 0.05465
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ -0.00624 0.01187 0.01628 0.04140 0.06545
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ -0.00676 0.01216 0.01560 0.03625 0.04134
|
||
|
18 10D 0 -0.00010 0.00015 0.00016 0.00018 -0.00068
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00045 0.00072 0.00075 0.00107 -0.00215
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.00044 0.00056 0.00042 0.00033 -0.00300
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00007 -0.00014 -0.00017 -0.00031 0.00003
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00028 -0.00044 -0.00049 -0.00096 -0.00022
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 -0.00003 0.00005 0.00005 0.00010 -0.00001
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S -0.00271 0.00452 0.00507 0.00875 -0.00544
|
||
|
57 2S -0.00620 0.01065 0.01216 0.02050 -0.01582
|
||
|
58 3S 0.00000 0.00023 -0.00046 -0.00803 -0.04406
|
||
|
59 4S 0.00162 -0.00308 -0.00416 -0.01004 -0.01342
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ -0.00062 0.00101 0.00114 0.00223 0.00035
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ -0.00071 0.00152 0.00203 0.00361 -0.00133
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ -0.00006 0.00039 0.00064 0.00075 -0.00280
|
||
|
69 8D 0 -0.00015 0.00028 0.00036 0.00069 0.00005
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00008 0.00000 0.00010 0.00003 -0.00092
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00004 0.00000 0.00005 0.00009 -0.00007
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.00000
|
||
|
7 6PY 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.01785
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.03440 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.04088 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.02159 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.00068 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.00237 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 -0.00281 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00015 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00021 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 -0.00005 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 -0.00852 0.00000 0.00000
|
||
|
57 2S 0.00000 0.00000 -0.02270 0.00000 0.00000
|
||
|
58 3S 0.00000 0.00000 -0.03587 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00000 -0.00773 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 -0.00063 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00000 -0.00270 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 -0.00281 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 -0.00025 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 -0.00083 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 -0.00010 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.06633
|
||
|
12 8PX 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.07882 0.00000 0.00000 0.09367
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.04150 0.00000 0.00000 0.04937 0.00000
|
||
|
18 10D 0 -0.00133 0.00000 0.00000 -0.00157 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00459 0.00000 0.00000 -0.00545 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.00545 0.00000 0.00000 -0.00646 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00030 0.00000 0.00000 0.00035 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00041 0.00000 0.00000 0.00048 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 -0.00010 0.00000 0.00000 -0.00012 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S -0.01657 0.00000 0.00000 -0.01963 0.00000
|
||
|
57 2S -0.04412 0.00000 0.00000 -0.05228 0.00000
|
||
|
58 3S -0.06938 0.00000 0.00000 -0.08235 0.00000
|
||
|
59 4S -0.01489 0.00000 0.00000 -0.01770 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ -0.00123 0.00000 0.00000 -0.00145 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ -0.00527 0.00000 0.00000 -0.00623 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ -0.00544 0.00000 0.00000 -0.00646 0.00000
|
||
|
69 8D 0 -0.00049 0.00000 0.00000 -0.00058 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 -0.00161 0.00000 0.00000 -0.00191 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 -0.00020 0.00000 0.00000 -0.00024 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
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53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00017
|
||
|
57 2S 0.00000 0.00000 0.00000 0.00000 -0.00044
|
||
|
58 3S 0.00000 0.00000 0.00000 0.00000 -0.00054
|
||
|
59 4S 0.00000 0.00000 0.00000 0.00000 -0.00008
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00002
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00006
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00005
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
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|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 14F+1 0.00000
|
||
|
42 14F-1 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 14F-3 0.00000
|
||
|
47 15G 0 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00004 0.00000 0.00000 0.00000
|
||
|
57 2S 0.00000 0.00009 0.00000 0.00000 0.00000
|
||
|
58 3S 0.00000 0.00012 0.00000 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 15G-2 0.00000
|
||
|
52 15G+3 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 2 H 1S 0.00514
|
||
|
57 2S 0.01353 0.03563
|
||
|
58 3S 0.01893 0.05016 0.07512
|
||
|
59 4S 0.00358 0.00955 0.01535 0.00336
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00047 0.00123 0.00155 0.00025 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00168 0.00442 0.00609 0.00113 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00157 0.00414 0.00602 0.00119 0.00000
|
||
|
69 8D 0 0.00018 0.00046 0.00060 0.00010 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00045 0.00119 0.00176 0.00035 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00006 0.00016 0.00023 0.00004 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 5PY 0.00000
|
||
|
62 5PZ 0.00000 0.00005
|
||
|
63 6PX 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00016 0.00000 0.00000 0.00055
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00014 0.00000 0.00000 0.00051
|
||
|
69 8D 0 0.00000 0.00002 0.00000 0.00000 0.00006
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00004 0.00000 0.00000 0.00015
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00001 0.00000 0.00000 0.00002
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
66 7PX 0.00000
|
||
|
67 7PY 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 0.00049
|
||
|
69 8D 0 0.00000 0.00000 0.00005 0.00001
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00014 0.00001 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
71 8D-1 0.00000
|
||
|
72 8D+2 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00004
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 9D-1 0.00000
|
||
|
77 9D+2 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
81 10F-1 0.00000
|
||
|
82 10F+2 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 N 1S 0.76288
|
||
|
2 2S 0.48298 0.47041
|
||
|
3 3S -0.01645 -0.06767 0.14617
|
||
|
4 4S -0.02680 -0.09583 0.25708 0.62698
|
||
|
5 5S -0.00661 -0.02560 0.08711 0.28473 0.22452
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
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44 14F-2 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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56 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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57 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
63 6PX -0.00001 0.00000 0.00000 0.00000 0.00000
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|
64 6PY 0.00000 -0.00001 0.00000 0.00000 0.00000
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|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
66 7PX -0.00001 0.00000 0.00000 0.00000 0.00000
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|
67 7PY 0.00000 -0.00001 0.00000 0.00000 0.00000
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|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 14F-3 0.00000
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|
47 15G 0 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000
|
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|
49 15G-1 0.00000 0.00000 0.00000 0.00000
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|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
56 2 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000
|
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|
57 2S 0.00000 0.00002 0.00000 0.00000 0.00000
|
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|
58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 15G-2 0.00000
|
||
|
52 15G+3 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 2 H 1S 0.01029
|
||
|
57 2S 0.01927 0.07125
|
||
|
58 3S 0.01453 0.07994 0.15024
|
||
|
59 4S 0.00135 0.00896 0.02515 0.00673
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 5PY 0.00001
|
||
|
62 5PZ 0.00000 0.00010
|
||
|
63 6PX 0.00000 0.00000 0.00008
|
||
|
64 6PY 0.00003 0.00000 0.00000 0.00008
|
||
|
65 6PZ 0.00000 0.00023 0.00000 0.00000 0.00111
|
||
|
66 7PX 0.00000 0.00000 0.00012 0.00000 0.00000
|
||
|
67 7PY 0.00002 0.00000 0.00000 0.00012 0.00000
|
||
|
68 7PZ 0.00000 0.00009 0.00000 0.00000 0.00073
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
66 7PX 0.00034
|
||
|
67 7PY 0.00000 0.00034
|
||
|
68 7PZ 0.00000 0.00000 0.00098
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00001
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
71 8D-1 0.00000
|
||
|
72 8D+2 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00008
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 9D-1 0.00001
|
||
|
77 9D+2 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
81 10F-1 0.00000
|
||
|
82 10F+2 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 N 1S 1.19588 0.59794 0.59794 0.00000
|
||
|
2 2S 0.76344 0.38172 0.38172 0.00000
|
||
|
3 3S 0.41044 0.20522 0.20522 0.00000
|
||
|
4 4S 1.04743 0.52371 0.52371 0.00000
|
||
|
5 5S 0.46919 0.23459 0.23459 0.00000
|
||
|
6 6PX 0.09338 0.09338 0.00000 0.09338
|
||
|
7 6PY 0.09338 0.09338 0.00000 0.09338
|
||
|
8 6PZ 0.11659 0.05829 0.05829 0.00000
|
||
|
9 7PX 0.28974 0.28974 0.00000 0.28974
|
||
|
10 7PY 0.28974 0.28974 0.00000 0.28974
|
||
|
11 7PZ 0.38479 0.19240 0.19240 0.00000
|
||
|
12 8PX 0.41780 0.41780 0.00000 0.41780
|
||
|
13 8PY 0.41780 0.41780 0.00000 0.41780
|
||
|
14 8PZ 0.55786 0.27893 0.27893 0.00000
|
||
|
15 9PX 0.18416 0.18416 0.00000 0.18416
|
||
|
16 9PY 0.18416 0.18416 0.00000 0.18416
|
||
|
17 9PZ 0.24093 0.12046 0.12046 0.00000
|
||
|
18 10D 0 0.00055 0.00027 0.00027 0.00000
|
||
|
19 10D+1 0.00003 0.00003 0.00000 0.00003
|
||
|
20 10D-1 0.00003 0.00003 0.00000 0.00003
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00588 0.00294 0.00294 0.00000
|
||
|
24 11D+1 0.00029 0.00029 0.00000 0.00029
|
||
|
25 11D-1 0.00029 0.00029 0.00000 0.00029
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.01050 0.00525 0.00525 0.00000
|
||
|
29 12D+1 0.00084 0.00084 0.00000 0.00084
|
||
|
30 12D-1 0.00084 0.00084 0.00000 0.00084
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00010 0.00005 0.00005 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00051 0.00026 0.00026 0.00000
|
||
|
41 14F+1 -0.00002 -0.00002 0.00000 -0.00002
|
||
|
42 14F-1 -0.00002 -0.00002 0.00000 -0.00002
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00004 0.00002 0.00002 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.06622 0.03311 0.03311 0.00000
|
||
|
57 2S 0.29692 0.14846 0.14846 0.00000
|
||
|
58 3S 0.38052 0.19026 0.19026 0.00000
|
||
|
59 4S 0.02945 0.01473 0.01473 0.00000
|
||
|
60 5PX 0.00042 0.00042 0.00000 0.00042
|
||
|
61 5PY 0.00042 0.00042 0.00000 0.00042
|
||
|
62 5PZ 0.00256 0.00128 0.00128 0.00000
|
||
|
63 6PX 0.00262 0.00262 0.00000 0.00262
|
||
|
64 6PY 0.00262 0.00262 0.00000 0.00262
|
||
|
65 6PZ 0.01457 0.00729 0.00729 0.00000
|
||
|
66 7PX 0.00919 0.00919 0.00000 0.00919
|
||
|
67 7PY 0.00919 0.00919 0.00000 0.00919
|
||
|
68 7PZ 0.00398 0.00199 0.00199 0.00000
|
||
|
69 8D 0 0.00055 0.00028 0.00028 0.00000
|
||
|
70 8D+1 0.00018 0.00018 0.00000 0.00018
|
||
|
71 8D-1 0.00018 0.00018 0.00000 0.00018
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00096 0.00048 0.00048 0.00000
|
||
|
75 9D+1 0.00122 0.00122 0.00000 0.00122
|
||
|
76 9D-1 0.00122 0.00122 0.00000 0.00122
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00014 0.00007 0.00007 0.00000
|
||
|
80 10F+1 0.00014 0.00014 0.00000 0.00014
|
||
|
81 10F-1 0.00014 0.00014 0.00000 0.00014
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2
|
||
|
1 N 6.896042 0.280535
|
||
|
2 H 0.280535 0.542888
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2
|
||
|
1 N 1.946486 0.025966
|
||
|
2 H 0.025966 0.001582
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 N -0.176577 1.972452
|
||
|
2 H 0.176577 0.027548
|
||
|
Sum of Mulliken charges = 0.00000 2.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 N 0.000000 2.000000
|
||
|
Electronic spatial extent (au): <R**2>= 17.0224
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= -1.6197 Tot= 1.6197
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -6.2641 YY= -6.2641 ZZ= -5.7802
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -0.1613 YY= -0.1613 ZZ= 0.3226
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.2925 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= -0.3300 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= -0.3300 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -5.4909 YYYY= -5.4909 ZZZZ= -8.6376 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -1.8303 XXZZ= -2.6091 YYZZ= -2.6091
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 3.545634309682D+00 E-N=-1.365165688691D+02 KE= 5.493907160671D+01
|
||
|
Symmetry A1 KE= 5.133576426393D+01
|
||
|
Symmetry A2 KE=-2.468543303965D-52
|
||
|
Symmetry B1 KE= 1.801653671391D+00
|
||
|
Symmetry B2 KE= 1.801653671391D+00
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 O -15.637499 22.147616
|
||
|
2 O -1.155548 1.936922
|
||
|
3 O -0.586698 1.583343
|
||
|
4 O -0.536856 1.801654
|
||
|
5 O -0.536856 1.801654
|
||
|
6 V 0.120495 0.396890
|
||
|
7 V 0.402565 0.594880
|
||
|
8 V 0.446952 0.989531
|
||
|
9 V 0.446952 0.989531
|
||
|
10 V 0.474688 1.333482
|
||
|
11 V 0.558664 1.304105
|
||
|
12 V 0.637873 0.834964
|
||
|
13 V 0.637873 0.834964
|
||
|
14 V 0.881927 1.124530
|
||
|
15 V 0.881927 1.124530
|
||
|
16 V 1.044471 1.502903
|
||
|
17 V 1.145059 1.321143
|
||
|
18 V 1.145059 1.321143
|
||
|
19 V 1.225706 1.644329
|
||
|
20 V 1.546384 2.458818
|
||
|
21 V 2.083486 4.016499
|
||
|
22 V 2.083486 4.016499
|
||
|
23 V 2.124953 2.332060
|
||
|
24 V 2.124953 2.332060
|
||
|
25 V 2.307841 2.808910
|
||
|
26 V 2.307841 2.808910
|
||
|
27 V 2.433345 4.420720
|
||
|
28 V 2.543331 3.275435
|
||
|
29 V 2.638073 2.962234
|
||
|
30 V 2.638073 2.962234
|
||
|
31 V 2.662925 2.966268
|
||
|
32 V 2.662925 2.966268
|
||
|
33 V 2.958846 4.110894
|
||
|
34 V 3.012310 4.643107
|
||
|
35 V 3.012310 3.694522
|
||
|
36 V 3.029689 3.694522
|
||
|
37 V 3.055193 3.635266
|
||
|
38 V 3.055193 3.635266
|
||
|
39 V 3.146221 3.677527
|
||
|
40 V 3.146221 3.677527
|
||
|
41 V 3.864114 5.304593
|
||
|
42 V 4.087534 4.667142
|
||
|
43 V 4.087534 4.667142
|
||
|
44 V 4.436152 5.574407
|
||
|
45 V 5.961107 6.285058
|
||
|
46 V 5.961107 6.285058
|
||
|
47 V 6.309380 6.795144
|
||
|
48 V 6.309380 6.795144
|
||
|
49 V 6.891512 8.169385
|
||
|
50 V 6.891512 8.169385
|
||
|
51 V 6.996403 8.263459
|
||
|
52 V 7.166439 7.848500
|
||
|
53 V 7.166439 7.848500
|
||
|
54 V 7.437028 8.072688
|
||
|
55 V 7.437028 8.072688
|
||
|
56 V 7.561783 8.872092
|
||
|
57 V 7.602816 8.857223
|
||
|
58 V 7.602816 8.857223
|
||
|
59 V 8.065849 11.803765
|
||
|
60 V 8.065849 11.803765
|
||
|
61 V 8.114147 8.650177
|
||
|
62 V 8.114147 8.650177
|
||
|
63 V 8.170166 12.607413
|
||
|
64 V 8.338264 9.567196
|
||
|
65 V 8.563235 11.790175
|
||
|
66 V 8.563235 11.790175
|
||
|
67 V 8.643849 9.490146
|
||
|
68 V 8.643849 9.490146
|
||
|
69 V 8.812242 11.100913
|
||
|
70 V 8.812242 10.416749
|
||
|
71 V 8.825594 10.416749
|
||
|
72 V 8.975185 10.559241
|
||
|
73 V 8.975185 10.559241
|
||
|
74 V 9.077177 10.188174
|
||
|
75 V 9.077177 10.188174
|
||
|
76 V 9.502623 12.417556
|
||
|
77 V 9.502623 12.417556
|
||
|
78 V 9.744056 12.192214
|
||
|
79 V 9.744056 12.192214
|
||
|
80 V 10.058377 12.082874
|
||
|
81 V 11.742926 13.575394
|
||
|
82 V 11.742926 13.575394
|
||
|
83 V 11.758015 14.729876
|
||
|
84 V 13.742085 17.569449
|
||
|
85 V 31.303948 74.766111
|
||
|
Total kinetic energy from orbitals= 5.854237894950D+01
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 N(14) 0.00000 0.00000 0.00000 0.00000
|
||
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 1.172116 1.172116 -2.344232
|
||
|
2 Atom -0.104773 -0.104773 0.209545
|
||
|
--------------------------------------------------------
|
||
|
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 -2.3442 -90.412 -32.261 -30.158 0.0000 0.0000 1.0000
|
||
|
1 N(14) Bbb 1.1721 45.206 16.131 15.079 1.0000 0.0000 0.0000
|
||
|
Bcc 1.1721 45.206 16.131 15.079 0.0000 1.0000 0.0000
|
||
|
|
||
|
Baa -0.1048 -55.902 -19.947 -18.647 0.0000 1.0000 0.0000
|
||
|
2 H(1) Bbb -0.1048 -55.902 -19.947 -18.647 1.0000 0.0000 0.0000
|
||
|
Bcc 0.2095 111.803 39.894 37.294 0.0000 0.0000 1.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Sat Mar 30 14:33:57 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC\CC-pVQZ\H1N1(3)\LOOS\30-Mar-2019\
|
||
|
0\\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,3\N\H,1,1.0447328\\Ver
|
||
|
sion=ES64L-G09RevD.01\State=3-SG\HF=-54.977007\MP2=-55.1333051\MP3=-55
|
||
|
.1485312\PUHF=-54.977007\PMP2-0=-55.1333051\MP4SDQ=-55.1496012\CCSD=-5
|
||
|
5.1498287\CCSD(T)=-55.1544504\RMSD=1.891e-09\PG=C*V [C*(H1N1)]\\@
|
||
|
|
||
|
|
||
|
ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS
|
||
|
IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE
|
||
|
WHO CLIMBS A TREE AND HOLLERS.
|
||
|
|
||
|
-- FROM THE BACK OF A SUGAR PACKET
|
||
|
Job cpu time: 0 days 0 hours 0 minutes 52.2 seconds.
|
||
|
File lengths (MBytes): RWF= 122 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Sat Mar 30 14:33:57 2019.
|