8263 lines
552 KiB
Plaintext
8263 lines
552 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=N2H4.inp
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Output=N2H4.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192965.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192966.
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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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27-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVTZ pop=full gfprint
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-------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Wed Mar 27 04:06:52 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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N
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N 1 AA
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H 1 AH4 2 H4AA
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H 1 AH5 2 H5AA 3 H4AH5 1
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H 2 AH4 1 H4AA 3 H4AAH7 0
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H 2 AH5 1 H5AA 5 H4AH5 1
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Variables:
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AA 1.43688
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AH4 1.01893
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AH5 1.01495
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H4AA 111.61362
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H5AA 106.79854
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H4AH5 106.6473
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H4AAH7 27.66512
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NAtoms= 6 NQM= 6 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 3 4 5 6
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IAtWgt= 14 14 1 1 1 1
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AtmWgt= 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250
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NucSpn= 2 2 1 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460
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AtZNuc= 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Wed Mar 27 04:06:53 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 7 0 0.000000 0.000000 1.436877
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3 1 0 0.947289 0.000000 -0.375319
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4 1 0 -0.428970 0.871819 -0.293328
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5 1 0 0.838991 0.439829 1.812196
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6 1 0 0.024859 -0.971321 1.730205
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4 5
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1 N 0.000000
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2 N 1.436877 0.000000
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3 H 1.018931 2.044849 0.000000
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4 H 1.014950 1.984362 1.631220 0.000000
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5 H 2.044849 1.018931 2.233920 2.495510 0.000000
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6 H 1.984362 1.014950 2.495510 2.774493 1.631220
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6
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6 H 0.000000
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Stoichiometry H4N2
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Framework group C2[X(H4N2)]
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Deg. of freedom 7
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Full point group C2 NOp 2
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Largest Abelian subgroup C2 NOp 2
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Largest concise Abelian subgroup C2 NOp 2
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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 0.718439 -0.079081
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2 7 0 0.000000 -0.718439 -0.079081
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3 1 0 0.226483 1.093757 0.840735
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4 1 0 -0.949095 1.011767 -0.287171
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5 1 0 -0.226483 -1.093757 0.840735
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6 1 0 0.949095 -1.011767 -0.287171
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---------------------------------------------------------------------
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Rotational constants (GHZ): 143.2866596 24.3216295 24.2396954
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Leave Link 202 at Wed Mar 27 04:06:53 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 6 primitive shells out of 84 were deleted.
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AO basis set (Overlap normalization):
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Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 1.357652065013 -0.149440791602
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0.1142000000D+05 0.5345638595D-03
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0.1712000000D+04 0.4134356596D-02
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0.3893000000D+03 0.2123353578D-01
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0.1100000000D+03 0.8250062241D-01
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0.3557000000D+02 0.2381388709D+00
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0.1254000000D+02 0.4425515469D+00
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0.4644000000D+01 0.3537574220D+00
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Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 1.357652065013 -0.149440791602
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0.3893000000D+03 -0.4898673501D-04
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0.1100000000D+03 -0.1195273230D-02
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0.3557000000D+02 -0.1034907144D-01
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0.1254000000D+02 -0.6486801896D-01
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0.4644000000D+01 -0.1715524774D+00
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0.5118000000D+00 0.1072895678D+01
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Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 1.357652065013 -0.149440791602
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0.1293000000D+01 0.1000000000D+01
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Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 1.357652065013 -0.149440791602
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0.1787000000D+00 0.1000000000D+01
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Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 1.357652065013 -0.149440791602
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0.2663000000D+02 0.3980721230D-01
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0.5948000000D+01 0.2490026605D+00
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0.1742000000D+01 0.8104797267D+00
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Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 1.357652065013 -0.149440791602
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0.5550000000D+00 0.1000000000D+01
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Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 1.357652065013 -0.149440791602
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0.1725000000D+00 0.1000000000D+01
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Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 1.357652065013 -0.149440791602
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0.1654000000D+01 0.1000000000D+01
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Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 1.357652065013 -0.149440791602
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0.4690000000D+00 0.1000000000D+01
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Atom N1 Shell 10 F 1 bf 24 - 30 0.000000000000 1.357652065013 -0.149440791602
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0.1093000000D+01 0.1000000000D+01
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Atom N2 Shell 11 S 7 bf 31 - 31 0.000000000000 -1.357652065013 -0.149440791602
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0.1142000000D+05 0.5345638595D-03
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0.1712000000D+04 0.4134356596D-02
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0.3893000000D+03 0.2123353578D-01
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0.1100000000D+03 0.8250062241D-01
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0.3557000000D+02 0.2381388709D+00
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0.1254000000D+02 0.4425515469D+00
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0.4644000000D+01 0.3537574220D+00
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Atom N2 Shell 12 S 6 bf 32 - 32 0.000000000000 -1.357652065013 -0.149440791602
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0.3893000000D+03 -0.4898673501D-04
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0.1100000000D+03 -0.1195273230D-02
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0.3557000000D+02 -0.1034907144D-01
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0.1254000000D+02 -0.6486801896D-01
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0.4644000000D+01 -0.1715524774D+00
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0.5118000000D+00 0.1072895678D+01
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Atom N2 Shell 13 S 1 bf 33 - 33 0.000000000000 -1.357652065013 -0.149440791602
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0.1293000000D+01 0.1000000000D+01
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Atom N2 Shell 14 S 1 bf 34 - 34 0.000000000000 -1.357652065013 -0.149440791602
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0.1787000000D+00 0.1000000000D+01
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Atom N2 Shell 15 P 3 bf 35 - 37 0.000000000000 -1.357652065013 -0.149440791602
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0.2663000000D+02 0.3980721230D-01
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0.5948000000D+01 0.2490026605D+00
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0.1742000000D+01 0.8104797267D+00
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Atom N2 Shell 16 P 1 bf 38 - 40 0.000000000000 -1.357652065013 -0.149440791602
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0.5550000000D+00 0.1000000000D+01
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Atom N2 Shell 17 P 1 bf 41 - 43 0.000000000000 -1.357652065013 -0.149440791602
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0.1725000000D+00 0.1000000000D+01
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Atom N2 Shell 18 D 1 bf 44 - 48 0.000000000000 -1.357652065013 -0.149440791602
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0.1654000000D+01 0.1000000000D+01
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Atom N2 Shell 19 D 1 bf 49 - 53 0.000000000000 -1.357652065013 -0.149440791602
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0.4690000000D+00 0.1000000000D+01
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Atom N2 Shell 20 F 1 bf 54 - 60 0.000000000000 -1.357652065013 -0.149440791602
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0.1093000000D+01 0.1000000000D+01
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Atom H3 Shell 21 S 3 bf 61 - 61 0.427990445146 2.066901491959 1.588759742658
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H3 Shell 22 S 1 bf 62 - 62 0.427990445146 2.066901491959 1.588759742658
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0.3258000000D+00 0.1000000000D+01
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Atom H3 Shell 23 S 1 bf 63 - 63 0.427990445146 2.066901491959 1.588759742658
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0.1027000000D+00 0.1000000000D+01
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Atom H3 Shell 24 P 1 bf 64 - 66 0.427990445146 2.066901491959 1.588759742658
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0.1407000000D+01 0.1000000000D+01
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Atom H3 Shell 25 P 1 bf 67 - 69 0.427990445146 2.066901491959 1.588759742658
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0.3880000000D+00 0.1000000000D+01
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Atom H3 Shell 26 D 1 bf 70 - 74 0.427990445146 2.066901491959 1.588759742658
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0.1057000000D+01 0.1000000000D+01
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Atom H4 Shell 27 S 3 bf 75 - 75 -1.793529597451 1.911962076662 -0.542674201445
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H4 Shell 28 S 1 bf 76 - 76 -1.793529597451 1.911962076662 -0.542674201445
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0.3258000000D+00 0.1000000000D+01
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Atom H4 Shell 29 S 1 bf 77 - 77 -1.793529597451 1.911962076662 -0.542674201445
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0.1027000000D+00 0.1000000000D+01
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Atom H4 Shell 30 P 1 bf 78 - 80 -1.793529597451 1.911962076662 -0.542674201445
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0.1407000000D+01 0.1000000000D+01
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Atom H4 Shell 31 P 1 bf 81 - 83 -1.793529597451 1.911962076662 -0.542674201445
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0.3880000000D+00 0.1000000000D+01
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Atom H4 Shell 32 D 1 bf 84 - 88 -1.793529597451 1.911962076662 -0.542674201445
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0.1057000000D+01 0.1000000000D+01
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Atom H5 Shell 33 S 3 bf 89 - 89 -0.427990445146 -2.066901491959 1.588759742658
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H5 Shell 34 S 1 bf 90 - 90 -0.427990445146 -2.066901491959 1.588759742658
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0.3258000000D+00 0.1000000000D+01
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Atom H5 Shell 35 S 1 bf 91 - 91 -0.427990445146 -2.066901491959 1.588759742658
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0.1027000000D+00 0.1000000000D+01
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Atom H5 Shell 36 P 1 bf 92 - 94 -0.427990445146 -2.066901491959 1.588759742658
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0.1407000000D+01 0.1000000000D+01
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Atom H5 Shell 37 P 1 bf 95 - 97 -0.427990445146 -2.066901491959 1.588759742658
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0.3880000000D+00 0.1000000000D+01
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Atom H5 Shell 38 D 1 bf 98 - 102 -0.427990445146 -2.066901491959 1.588759742658
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0.1057000000D+01 0.1000000000D+01
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Atom H6 Shell 39 S 3 bf 103 - 103 1.793529597451 -1.911962076662 -0.542674201445
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H6 Shell 40 S 1 bf 104 - 104 1.793529597451 -1.911962076662 -0.542674201445
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0.3258000000D+00 0.1000000000D+01
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Atom H6 Shell 41 S 1 bf 105 - 105 1.793529597451 -1.911962076662 -0.542674201445
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0.1027000000D+00 0.1000000000D+01
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Atom H6 Shell 42 P 1 bf 106 - 108 1.793529597451 -1.911962076662 -0.542674201445
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0.1407000000D+01 0.1000000000D+01
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Atom H6 Shell 43 P 1 bf 109 - 111 1.793529597451 -1.911962076662 -0.542674201445
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0.3880000000D+00 0.1000000000D+01
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Atom H6 Shell 44 D 1 bf 112 - 116 1.793529597451 -1.911962076662 -0.542674201445
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0.1057000000D+01 0.1000000000D+01
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There are 65 symmetry adapted cartesian basis functions of A symmetry.
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There are 65 symmetry adapted cartesian basis functions of B symmetry.
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There are 58 symmetry adapted basis functions of A symmetry.
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There are 58 symmetry adapted basis functions of B symmetry.
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116 basis functions, 172 primitive gaussians, 130 cartesian basis functions
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9 alpha electrons 9 beta electrons
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nuclear repulsion energy 41.4730057452 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= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Wed Mar 27 04:06:53 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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One-electron integral symmetry used in STVInt
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NBasis= 116 RedAO= T EigKep= 8.04D-04 NBF= 58 58
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NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 58 58
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Leave Link 302 at Wed Mar 27 04:06:53 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 Wed Mar 27 04:06:53 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
|
|
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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
|
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
Harris En= -111.401295636951
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B)
|
|
Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A)
|
|
(A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B)
|
|
(A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B)
|
|
(A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B)
|
|
(A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A)
|
|
(B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B)
|
|
(B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A)
|
|
(B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B)
|
|
(A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B)
|
|
The electronic state of the initial guess is 1-A.
|
|
Leave Link 401 at Wed Mar 27 04:06:53 2019, MaxMem= 33554432 cpu: 0.2
|
|
(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.
|
|
IVT= 71146 IEndB= 71146 NGot= 33554432 MDV= 33516957
|
|
LenX= 33516957 LenY= 33499616
|
|
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.
|
|
Fock matrices will be formed incrementally for 20 cycles.
|
|
Integral accuracy reduced to 1.0D-05 until final iterations.
|
|
|
|
Cycle 1 Pass 0 IDiag 1:
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 990000000 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.
|
|
E= -111.109551445323
|
|
DIIS: error= 5.01D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -111.109551445323 IErMin= 1 ErrMin= 5.01D-02
|
|
ErrMax= 5.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-01 BMatP= 2.51D-01
|
|
IDIUse=3 WtCom= 4.99D-01 WtEn= 5.01D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.480 Goal= None Shift= 0.000
|
|
GapD= 0.480 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=2.60D-03 MaxDP=3.97D-02 OVMax= 9.85D-02
|
|
|
|
Cycle 2 Pass 0 IDiag 1:
|
|
RMSU= 2.59D-03 CP: 9.89D-01
|
|
E= -111.198059509899 Delta-E= -0.088508064576 Rises=F Damp=F
|
|
DIIS: error= 2.38D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -111.198059509899 IErMin= 2 ErrMin= 2.38D-02
|
|
ErrMax= 2.38D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-02 BMatP= 2.51D-01
|
|
IDIUse=3 WtCom= 7.62D-01 WtEn= 2.38D-01
|
|
Coeff-Com: 0.203D+00 0.797D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.154D+00 0.846D+00
|
|
Gap= 0.577 Goal= None Shift= 0.000
|
|
RMSDP=1.21D-03 MaxDP=2.14D-02 DE=-8.85D-02 OVMax= 4.82D-02
|
|
|
|
Cycle 3 Pass 0 IDiag 1:
|
|
RMSU= 5.71D-04 CP: 1.00D+00 5.97D-01
|
|
E= -111.220937237638 Delta-E= -0.022877727739 Rises=F Damp=F
|
|
DIIS: error= 6.67D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -111.220937237638 IErMin= 3 ErrMin= 6.67D-03
|
|
ErrMax= 6.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-03 BMatP= 3.39D-02
|
|
IDIUse=3 WtCom= 9.33D-01 WtEn= 6.67D-02
|
|
Coeff-Com: -0.252D-01 0.210D+00 0.815D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.235D-01 0.196D+00 0.827D+00
|
|
Gap= 0.547 Goal= None Shift= 0.000
|
|
RMSDP=2.45D-04 MaxDP=3.53D-03 DE=-2.29D-02 OVMax= 1.28D-02
|
|
|
|
Cycle 4 Pass 0 IDiag 1:
|
|
RMSU= 1.04D-04 CP: 1.00D+00 6.76D-01 8.59D-01
|
|
E= -111.223571575496 Delta-E= -0.002634337858 Rises=F Damp=F
|
|
DIIS: error= 7.44D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -111.223571575496 IErMin= 4 ErrMin= 7.44D-04
|
|
ErrMax= 7.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-05 BMatP= 3.35D-03
|
|
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.44D-03
|
|
Coeff-Com: -0.833D-03-0.237D-01-0.231D-01 0.105D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.827D-03-0.235D-01-0.229D-01 0.105D+01
|
|
Gap= 0.549 Goal= None Shift= 0.000
|
|
RMSDP=6.21D-05 MaxDP=8.88D-04 DE=-2.63D-03 OVMax= 1.67D-03
|
|
|
|
Cycle 5 Pass 0 IDiag 1:
|
|
RMSU= 2.46D-05 CP: 1.00D+00 6.63D-01 8.95D-01 1.38D+00
|
|
E= -111.223605384994 Delta-E= -0.000033809498 Rises=F Damp=F
|
|
DIIS: error= 1.54D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -111.223605384994 IErMin= 5 ErrMin= 1.54D-04
|
|
ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 2.20D-05
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03
|
|
Coeff-Com: 0.177D-02-0.110D-01-0.521D-01-0.200D+00 0.126D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.177D-02-0.110D-01-0.520D-01-0.200D+00 0.126D+01
|
|
Gap= 0.549 Goal= None Shift= 0.000
|
|
RMSDP=3.18D-05 MaxDP=5.13D-04 DE=-3.38D-05 OVMax= 8.41D-04
|
|
|
|
Cycle 6 Pass 0 IDiag 1:
|
|
RMSU= 5.89D-06 CP: 1.00D+00 6.57D-01 9.05D-01 1.60D+00 1.50D+00
|
|
E= -111.223609224247 Delta-E= -0.000003839253 Rises=F Damp=F
|
|
DIIS: error= 2.10D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -111.223609224247 IErMin= 6 ErrMin= 2.10D-05
|
|
ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-08 BMatP= 1.54D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.322D-03 0.269D-02 0.120D-01 0.167D-01-0.283D+00 0.125D+01
|
|
Coeff: -0.322D-03 0.269D-02 0.120D-01 0.167D-01-0.283D+00 0.125D+01
|
|
Gap= 0.549 Goal= None Shift= 0.000
|
|
RMSDP=6.73D-06 MaxDP=1.14D-04 DE=-3.84D-06 OVMax= 1.71D-04
|
|
|
|
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -111.223609221311 Delta-E= 0.000000002936 Rises=F Damp=F
|
|
DIIS: error= 4.17D-06 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -111.223609221311 IErMin= 1 ErrMin= 4.17D-06
|
|
ErrMax= 4.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 1.19D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.549 Goal= None Shift= 0.000
|
|
RMSDP=6.73D-06 MaxDP=1.14D-04 DE= 2.94D-09 OVMax= 2.65D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
RMSU= 8.15D-07 CP: 1.00D+00
|
|
E= -111.223609224327 Delta-E= -0.000000003015 Rises=F Damp=F
|
|
DIIS: error= 1.69D-06 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -111.223609224327 IErMin= 2 ErrMin= 1.69D-06
|
|
ErrMax= 1.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-10 BMatP= 1.19D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.185D+00 0.119D+01
|
|
Coeff: -0.185D+00 0.119D+01
|
|
Gap= 0.549 Goal= None Shift= 0.000
|
|
RMSDP=4.04D-07 MaxDP=6.43D-06 DE=-3.02D-09 OVMax= 1.50D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
RMSU= 8.23D-08 CP: 1.00D+00 1.48D+00
|
|
E= -111.223609224970 Delta-E= -0.000000000643 Rises=F Damp=F
|
|
DIIS: error= 7.13D-07 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -111.223609224970 IErMin= 3 ErrMin= 7.13D-07
|
|
ErrMax= 7.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-11 BMatP= 2.19D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.175D+00 0.171D+00 0.100D+01
|
|
Coeff: -0.175D+00 0.171D+00 0.100D+01
|
|
Gap= 0.549 Goal= None Shift= 0.000
|
|
RMSDP=1.66D-07 MaxDP=2.56D-06 DE=-6.43D-10 OVMax= 7.17D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
RMSU= 3.21D-08 CP: 1.00D+00 1.68D+00 1.08D+00
|
|
E= -111.223609225075 Delta-E= -0.000000000105 Rises=F Damp=F
|
|
DIIS: error= 2.66D-07 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -111.223609225075 IErMin= 4 ErrMin= 2.66D-07
|
|
ErrMax= 2.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-12 BMatP= 3.78D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.193D-01-0.113D+00 0.442D-01 0.105D+01
|
|
Coeff: 0.193D-01-0.113D+00 0.442D-01 0.105D+01
|
|
Gap= 0.549 Goal= None Shift= 0.000
|
|
RMSDP=3.50D-08 MaxDP=5.69D-07 DE=-1.05D-10 OVMax= 1.83D-06
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
RMSU= 7.16D-09 CP: 1.00D+00 1.72D+00 1.22D+00 1.32D+00
|
|
E= -111.223609225083 Delta-E= -0.000000000008 Rises=F Damp=F
|
|
DIIS: error= 4.48D-08 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -111.223609225083 IErMin= 5 ErrMin= 4.48D-08
|
|
ErrMax= 4.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-13 BMatP= 2.72D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.138D-01-0.394D-02-0.878D-01-0.176D+00 0.125D+01
|
|
Coeff: 0.138D-01-0.394D-02-0.878D-01-0.176D+00 0.125D+01
|
|
Gap= 0.549 Goal= None Shift= 0.000
|
|
RMSDP=8.85D-09 MaxDP=1.45D-07 DE=-8.07D-12 OVMax= 6.02D-07
|
|
|
|
SCF Done: E(ROHF) = -111.223609225 A.U. after 11 cycles
|
|
NFock= 11 Conv=0.88D-08 -V/T= 2.0017
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.110397257508D+02 PE=-3.441504115302D+02 EE= 8.041407080911D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Wed Mar 27 04:07:01 2019, MaxMem= 33554432 cpu: 7.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+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 1.83D-04
|
|
Largest core mixing into a valence orbital is 3.22D-05
|
|
Largest valence mixing into a core orbital is 1.83D-04
|
|
Largest core mixing into a valence orbital is 3.22D-05
|
|
Range of M.O.s used for correlation: 3 116
|
|
NBasis= 116 NAE= 9 NBE= 9 NFC= 2 NFV= 0
|
|
NROrb= 114 NOA= 7 NOB= 7 NVA= 107 NVB= 107
|
|
Singles contribution to E2= -0.1193475001D-13
|
|
Leave Link 801 at Wed Mar 27 04:07:03 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= 4 MOrb= 7 LenV= 33006996
|
|
LASXX= 2471931 LTotXX= 2471931 LenRXX= 5018634
|
|
LTotAB= 2546703 MaxLAS= 3624516 LenRXY= 0
|
|
NonZer= 7490565 LenScr= 11796480 LnRSAI= 3624516
|
|
LnScr1= 5898240 LExtra= 0 Total= 26337870
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 7.
|
|
(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= 4 MOrb= 7 LenV= 33006996
|
|
LASXX= 2471931 LTotXX= 2471931 LenRXX= 4716765
|
|
LTotAB= 2244834 MaxLAS= 3624516 LenRXY= 0
|
|
NonZer= 7188696 LenScr= 11206656 LnRSAI= 3624516
|
|
LnScr1= 5898240 LExtra= 0 Total= 25446177
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 7.
|
|
(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 = 0.1484468848D-01 E2= -0.5134199877D-01
|
|
alpha-beta T2 = 0.9119211367D-01 E2= -0.3376906688D+00
|
|
beta-beta T2 = 0.1484468848D-01 E2= -0.5134199877D-01
|
|
ANorm= 0.1058716908D+01
|
|
E2 = -0.4403746664D+00 EUMP2 = -0.11166398389145D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.11122360923D+03 E(PMP2)= -0.11166398389D+03
|
|
Leave Link 804 at Wed Mar 27 04:07:09 2019, MaxMem= 33554432 cpu: 5.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 2 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.
|
|
Would need an additional 1011954 words for in-memory AO integral storage.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 990000000 NMat= 140 IRICut= 227 DoRegI=T DoRafI=T 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= 200 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 140 NMatS0= 0 NMatT0= 49 NMatD0= 140 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
MP4(R+Q)= 0.25189800D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 8.7413456D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4314629815
|
|
E3= -0.16094048D-01 EROMP3= -0.11168007794D+03
|
|
E4(SDQ)= -0.24199097D-02 ROMP4(SDQ)= -0.11168249785D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.43127891 E(Corr)= -111.65488814
|
|
NORM(A)= 0.10559729D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 4.3994487D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4345002929
|
|
DE(Corr)= -0.44703528 E(CORR)= -111.67064451 Delta=-1.58D-02
|
|
NORM(A)= 0.10567788D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 3.7179769D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4478666774
|
|
DE(Corr)= -0.44884652 E(CORR)= -111.67245575 Delta=-1.81D-03
|
|
NORM(A)= 0.10614356D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 1.8226672D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4594171790
|
|
DE(Corr)= -0.45376974 E(CORR)= -111.67737896 Delta=-4.92D-03
|
|
NORM(A)= 0.10669658D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 1.7559003D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4587492510
|
|
DE(Corr)= -0.45892456 E(CORR)= -111.68253378 Delta=-5.15D-03
|
|
NORM(A)= 0.10666900D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 4.0610666D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4585348475
|
|
DE(Corr)= -0.45861327 E(CORR)= -111.68222249 Delta= 3.11D-04
|
|
NORM(A)= 0.10665972D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 9.0643251D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4585286684
|
|
DE(Corr)= -0.45853070 E(CORR)= -111.68213993 Delta= 8.26D-05
|
|
NORM(A)= 0.10665989D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 4.2234908D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4585316160
|
|
DE(Corr)= -0.45853271 E(CORR)= -111.68214193 Delta=-2.00D-06
|
|
NORM(A)= 0.10665996D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 1.5391029D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4585316071
|
|
DE(Corr)= -0.45853052 E(CORR)= -111.68213974 Delta= 2.19D-06
|
|
NORM(A)= 0.10666009D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 6.0485705D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4585313472
|
|
DE(Corr)= -0.45853125 E(CORR)= -111.68214048 Delta=-7.35D-07
|
|
NORM(A)= 0.10666009D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 1.4823682D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4585311347
|
|
DE(Corr)= -0.45853113 E(CORR)= -111.68214035 Delta= 1.23D-07
|
|
NORM(A)= 0.10666008D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 4.5600623D-06 conv= 1.00D-05.
|
|
RLE energy= -0.4585311080
|
|
DE(Corr)= -0.45853112 E(CORR)= -111.68214034 Delta= 1.24D-08
|
|
NORM(A)= 0.10666008D+01
|
|
CI/CC converged in 12 iterations to DelEn= 1.24D-08 Conv= 1.00D-07 ErrA1= 4.56D-06 Conv= 1.00D-05
|
|
Largest amplitude= 3.42D-02
|
|
Time for triples= 171.21 seconds.
|
|
T4(CCSD)= -0.16843904D-01
|
|
T5(CCSD)= 0.35948042D-03
|
|
CCSD(T)= -0.11169862476D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Mar 27 04:17:48 2019, MaxMem= 33554432 cpu: 249.8
|
|
(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 (A) (B) (A) (B) (A) (B) (A) (B) (A)
|
|
Virtual (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A)
|
|
(B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B)
|
|
(A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
|
|
(B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
|
|
(B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A)
|
|
(B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B)
|
|
(B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
|
|
(B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B)
|
|
(B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B)
|
|
The electronic state is 1-A.
|
|
Alpha occ. eigenvalues -- -15.56584 -15.56539 -1.24992 -1.00572 -0.67010
|
|
Alpha occ. eigenvalues -- -0.66205 -0.59906 -0.41324 -0.40996
|
|
Alpha virt. eigenvalues -- 0.13948 0.16979 0.21289 0.21443 0.39954
|
|
Alpha virt. eigenvalues -- 0.49358 0.54238 0.56032 0.58923 0.61464
|
|
Alpha virt. eigenvalues -- 0.62145 0.66190 0.72320 0.72393 0.75285
|
|
Alpha virt. eigenvalues -- 0.77604 0.78106 0.83161 0.91238 1.09974
|
|
Alpha virt. eigenvalues -- 1.15505 1.15512 1.17718 1.30624 1.35238
|
|
Alpha virt. eigenvalues -- 1.40755 1.48547 1.51907 1.52414 1.63550
|
|
Alpha virt. eigenvalues -- 1.64521 1.72135 1.78038 1.82736 1.87424
|
|
Alpha virt. eigenvalues -- 1.95209 1.95608 2.12415 2.13175 2.52072
|
|
Alpha virt. eigenvalues -- 2.69214 2.84868 2.96498 3.26137 3.38683
|
|
Alpha virt. eigenvalues -- 3.39109 3.44295 3.46905 3.52032 3.53795
|
|
Alpha virt. eigenvalues -- 3.54600 3.57677 3.62477 3.65526 3.72873
|
|
Alpha virt. eigenvalues -- 3.74604 3.79134 3.84060 3.84532 3.85358
|
|
Alpha virt. eigenvalues -- 3.89393 3.97511 4.04003 4.06954 4.13281
|
|
Alpha virt. eigenvalues -- 4.16350 4.17473 4.21257 4.25853 4.27614
|
|
Alpha virt. eigenvalues -- 4.33018 4.42660 4.49472 4.50065 4.55979
|
|
Alpha virt. eigenvalues -- 4.56417 4.64759 4.66915 4.69760 4.90028
|
|
Alpha virt. eigenvalues -- 4.96486 5.12729 5.19239 5.20155 5.35176
|
|
Alpha virt. eigenvalues -- 5.48184 5.52474 5.59701 5.60562 5.83331
|
|
Alpha virt. eigenvalues -- 5.91150 5.95202 5.99422 5.99462 6.19760
|
|
Alpha virt. eigenvalues -- 6.21075 6.23008 6.24086 6.33365 6.42940
|
|
Alpha virt. eigenvalues -- 6.51062 6.61723 7.05857 7.16757 7.31711
|
|
Alpha virt. eigenvalues -- 12.04337 13.14750
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -15.56584 -15.56539 -1.24992 -1.00572 -0.67010
|
|
1 1 N 1S 0.69145 0.69140 -0.13746 -0.12673 0.01129
|
|
2 2S -0.00522 -0.00601 0.33358 0.30970 -0.03746
|
|
3 3S 0.02979 0.03005 0.08118 0.07832 -0.00891
|
|
4 4S 0.00222 0.00171 0.13947 0.19592 -0.04008
|
|
5 5PX -0.00086 -0.00085 -0.01306 -0.03305 0.04458
|
|
6 5PY -0.00078 -0.00081 -0.03897 0.06044 0.08218
|
|
7 5PZ 0.00098 0.00098 0.01643 0.02470 0.16293
|
|
8 6PX 0.00033 0.00025 -0.01974 -0.04491 0.04726
|
|
9 6PY 0.00021 0.00184 -0.05818 0.07252 0.10877
|
|
10 6PZ -0.00042 -0.00044 0.02434 0.03482 0.20019
|
|
11 7PX -0.00031 -0.00017 0.00063 -0.01104 0.00955
|
|
12 7PY -0.00021 0.00021 -0.01026 0.02038 0.04161
|
|
13 7PZ 0.00025 0.00028 0.00403 0.00754 0.09423
|
|
14 8D 0 0.00000 0.00009 -0.00257 0.00275 0.01019
|
|
15 8D+1 0.00005 0.00006 0.00164 0.00257 0.00028
|
|
16 8D-1 0.00006 0.00004 0.00060 0.00283 0.00092
|
|
17 8D+2 0.00002 0.00018 -0.00410 0.00552 0.00168
|
|
18 8D-2 -0.00003 -0.00003 -0.00080 -0.00136 0.00167
|
|
19 9D 0 0.00003 0.00036 -0.00471 0.00390 0.01604
|
|
20 9D+1 0.00004 -0.00001 0.00167 0.00174 -0.00063
|
|
21 9D-1 -0.00016 0.00015 -0.00075 0.00578 -0.00508
|
|
22 9D+2 0.00006 0.00063 -0.00742 0.00859 0.00731
|
|
23 9D-2 0.00005 0.00002 -0.00091 -0.00272 -0.00022
|
|
24 10F 0 0.00008 0.00007 0.00089 0.00108 -0.00163
|
|
25 10F+1 0.00008 0.00007 0.00137 0.00153 0.00135
|
|
26 10F-1 0.00000 0.00004 0.00320 0.00127 -0.00127
|
|
27 10F+2 -0.00005 -0.00003 -0.00101 -0.00092 -0.00198
|
|
28 10F-2 0.00008 0.00011 0.00035 0.00087 0.00015
|
|
29 10F+3 -0.00009 -0.00002 -0.00071 -0.00025 0.00009
|
|
30 10F-3 0.00002 0.00002 0.00386 0.00142 -0.00177
|
|
31 2 N 1S 0.69145 -0.69140 -0.13746 0.12673 0.01129
|
|
32 2S -0.00522 0.00601 0.33358 -0.30970 -0.03746
|
|
33 3S 0.02979 -0.03005 0.08118 -0.07832 -0.00891
|
|
34 4S 0.00222 -0.00171 0.13947 -0.19592 -0.04008
|
|
35 5PX 0.00086 -0.00085 0.01306 -0.03305 -0.04458
|
|
36 5PY 0.00078 -0.00081 0.03897 0.06044 -0.08218
|
|
37 5PZ 0.00098 -0.00098 0.01643 -0.02470 0.16293
|
|
38 6PX -0.00033 0.00025 0.01974 -0.04491 -0.04726
|
|
39 6PY -0.00021 0.00184 0.05818 0.07252 -0.10877
|
|
40 6PZ -0.00042 0.00044 0.02434 -0.03482 0.20019
|
|
41 7PX 0.00031 -0.00017 -0.00063 -0.01104 -0.00955
|
|
42 7PY 0.00021 0.00021 0.01026 0.02038 -0.04161
|
|
43 7PZ 0.00025 -0.00028 0.00403 -0.00754 0.09423
|
|
44 8D 0 0.00000 -0.00009 -0.00257 -0.00275 0.01019
|
|
45 8D+1 -0.00005 0.00006 -0.00164 0.00257 -0.00028
|
|
46 8D-1 -0.00006 0.00004 -0.00060 0.00283 -0.00092
|
|
47 8D+2 0.00002 -0.00018 -0.00410 -0.00552 0.00168
|
|
48 8D-2 -0.00003 0.00003 -0.00080 0.00136 0.00167
|
|
49 9D 0 0.00003 -0.00036 -0.00471 -0.00390 0.01604
|
|
50 9D+1 -0.00004 -0.00001 -0.00167 0.00174 0.00063
|
|
51 9D-1 0.00016 0.00015 0.00075 0.00578 0.00508
|
|
52 9D+2 0.00006 -0.00063 -0.00742 -0.00859 0.00731
|
|
53 9D-2 0.00005 -0.00002 -0.00091 0.00272 -0.00022
|
|
54 10F 0 0.00008 -0.00007 0.00089 -0.00108 -0.00163
|
|
55 10F+1 -0.00008 0.00007 -0.00137 0.00153 -0.00135
|
|
56 10F-1 0.00000 0.00004 -0.00320 0.00127 0.00127
|
|
57 10F+2 -0.00005 0.00003 -0.00101 0.00092 -0.00198
|
|
58 10F-2 0.00008 -0.00011 0.00035 -0.00087 0.00015
|
|
59 10F+3 0.00009 -0.00002 0.00071 -0.00025 -0.00009
|
|
60 10F-3 -0.00002 0.00002 -0.00386 0.00142 0.00177
|
|
61 3 H 1S 0.00027 0.00016 0.05253 0.07843 0.11722
|
|
62 2S -0.00020 -0.00021 0.05304 0.08460 0.19200
|
|
63 3S -0.00026 -0.00019 0.00309 0.01214 0.05996
|
|
64 4PX -0.00002 0.00001 -0.00144 -0.00254 -0.00285
|
|
65 4PY 0.00003 0.00002 -0.00305 -0.00266 -0.00455
|
|
66 4PZ 0.00011 0.00015 -0.00542 -0.00853 -0.01092
|
|
67 5PX -0.00004 0.00000 -0.00324 -0.00386 -0.00706
|
|
68 5PY 0.00018 -0.00012 -0.00557 -0.00155 -0.00853
|
|
69 5PZ -0.00003 0.00007 -0.00531 -0.00625 -0.01904
|
|
70 6D 0 -0.00018 -0.00027 0.00041 0.00145 0.00342
|
|
71 6D+1 -0.00003 -0.00006 0.00033 0.00064 0.00220
|
|
72 6D-1 -0.00016 -0.00010 0.00101 0.00092 0.00262
|
|
73 6D+2 0.00007 -0.00005 -0.00050 0.00004 -0.00052
|
|
74 6D-2 -0.00002 -0.00001 0.00034 0.00034 0.00073
|
|
75 4 H 1S 0.00022 0.00019 0.05248 0.08145 -0.04200
|
|
76 2S -0.00025 -0.00023 0.05150 0.08712 -0.07552
|
|
77 3S -0.00030 -0.00018 0.00268 0.01036 -0.02290
|
|
78 4PX -0.00013 -0.00015 0.00566 0.00925 -0.00509
|
|
79 4PY 0.00004 -0.00001 -0.00279 -0.00207 0.00382
|
|
80 4PZ 0.00002 0.00000 0.00149 0.00229 0.00242
|
|
81 5PX -0.00001 -0.00008 0.00506 0.00734 -0.01220
|
|
82 5PY 0.00009 -0.00002 -0.00321 -0.00035 0.00803
|
|
83 5PZ 0.00002 -0.00002 0.00293 0.00427 0.00532
|
|
84 6D 0 0.00013 0.00011 -0.00044 -0.00086 0.00182
|
|
85 6D+1 -0.00002 -0.00006 0.00029 0.00065 0.00045
|
|
86 6D-1 0.00003 0.00000 -0.00036 -0.00031 0.00013
|
|
87 6D+2 -0.00017 -0.00026 0.00032 0.00157 -0.00158
|
|
88 6D-2 0.00012 0.00008 -0.00092 -0.00082 0.00224
|
|
89 5 H 1S 0.00027 -0.00016 0.05253 -0.07843 0.11722
|
|
90 2S -0.00020 0.00021 0.05304 -0.08460 0.19200
|
|
91 3S -0.00026 0.00019 0.00309 -0.01214 0.05996
|
|
92 4PX 0.00002 0.00001 0.00144 -0.00254 0.00285
|
|
93 4PY -0.00003 0.00002 0.00305 -0.00266 0.00455
|
|
94 4PZ 0.00011 -0.00015 -0.00542 0.00853 -0.01092
|
|
95 5PX 0.00004 0.00000 0.00324 -0.00386 0.00706
|
|
96 5PY -0.00018 -0.00012 0.00557 -0.00155 0.00853
|
|
97 5PZ -0.00003 -0.00007 -0.00531 0.00625 -0.01904
|
|
98 6D 0 -0.00018 0.00027 0.00041 -0.00145 0.00342
|
|
99 6D+1 0.00003 -0.00006 -0.00033 0.00064 -0.00220
|
|
100 6D-1 0.00016 -0.00010 -0.00101 0.00092 -0.00262
|
|
101 6D+2 0.00007 0.00005 -0.00050 -0.00004 -0.00052
|
|
102 6D-2 -0.00002 0.00001 0.00034 -0.00034 0.00073
|
|
103 6 H 1S 0.00022 -0.00019 0.05248 -0.08145 -0.04200
|
|
104 2S -0.00025 0.00023 0.05150 -0.08712 -0.07552
|
|
105 3S -0.00030 0.00018 0.00268 -0.01036 -0.02290
|
|
106 4PX 0.00013 -0.00015 -0.00566 0.00925 0.00509
|
|
107 4PY -0.00004 -0.00001 0.00279 -0.00207 -0.00382
|
|
108 4PZ 0.00002 0.00000 0.00149 -0.00229 0.00242
|
|
109 5PX 0.00001 -0.00008 -0.00506 0.00734 0.01220
|
|
110 5PY -0.00009 -0.00002 0.00321 -0.00035 -0.00803
|
|
111 5PZ 0.00002 0.00002 0.00293 -0.00427 0.00532
|
|
112 6D 0 0.00013 -0.00011 -0.00044 0.00086 0.00182
|
|
113 6D+1 0.00002 -0.00006 -0.00029 0.00065 -0.00045
|
|
114 6D-1 -0.00003 0.00000 0.00036 -0.00031 -0.00013
|
|
115 6D+2 -0.00017 0.00026 0.00032 -0.00157 -0.00158
|
|
116 6D-2 0.00012 -0.00008 -0.00092 0.00082 0.00224
|
|
6 7 8 9 10
|
|
O O O O V
|
|
Eigenvalues -- -0.66205 -0.59906 -0.41324 -0.40996 0.13948
|
|
1 1 N 1S -0.01778 -0.00154 0.04440 -0.03248 -0.04442
|
|
2 2S 0.04825 -0.00423 -0.12489 0.08557 0.10677
|
|
3 3S 0.01328 0.00211 -0.03677 0.02583 0.02598
|
|
4 4S 0.04502 -0.00731 -0.08172 0.13880 1.54548
|
|
5 5PX 0.16911 -0.09200 -0.09409 0.17640 -0.01190
|
|
6 5PY 0.01474 0.18166 -0.02858 0.09330 0.04202
|
|
7 5PZ 0.06980 -0.04162 0.19199 -0.10399 0.03893
|
|
8 6PX 0.20803 -0.11009 -0.12819 0.22258 -0.08842
|
|
9 6PY 0.01875 0.24213 -0.03485 0.12257 0.12925
|
|
10 6PZ 0.07814 -0.05194 0.24460 -0.13831 0.12756
|
|
11 7PX 0.10292 -0.05784 -0.13419 0.21278 -0.22002
|
|
12 7PY 0.01515 0.12879 -0.09055 0.10585 0.30802
|
|
13 7PZ 0.02642 -0.02958 0.22928 -0.14245 0.34437
|
|
14 8D 0 0.00716 0.00122 0.00506 0.00375 -0.00146
|
|
15 8D+1 0.00095 0.00138 -0.00192 0.00233 0.00078
|
|
16 8D-1 0.00404 0.00287 0.00591 0.00517 -0.00210
|
|
17 8D+2 -0.00505 0.01284 -0.00030 -0.00206 -0.00160
|
|
18 8D-2 -0.00112 -0.00557 0.00393 0.00443 0.00018
|
|
19 9D 0 0.00925 0.00666 0.00790 0.00355 0.02358
|
|
20 9D+1 0.00397 0.00207 -0.00363 0.00765 0.03433
|
|
21 9D-1 0.00388 0.00945 0.00748 0.01327 0.03891
|
|
22 9D+2 -0.00638 0.02638 -0.00128 -0.00362 0.03478
|
|
23 9D-2 -0.00972 -0.00850 0.00985 0.00174 -0.03255
|
|
24 10F 0 -0.00062 0.00096 0.00159 0.00053 0.00402
|
|
25 10F+1 -0.00036 0.00020 0.00257 -0.00086 0.00618
|
|
26 10F-1 0.00019 -0.00304 0.00173 -0.00125 0.00573
|
|
27 10F+2 0.00098 -0.00033 -0.00001 0.00274 -0.00498
|
|
28 10F-2 0.00023 0.00055 -0.00137 0.00185 0.00240
|
|
29 10F+3 -0.00250 -0.00017 0.00180 0.00122 -0.00409
|
|
30 10F-3 -0.00046 -0.00345 0.00123 -0.00175 0.00735
|
|
31 2 N 1S 0.01778 -0.00154 -0.04440 -0.03248 -0.04442
|
|
32 2S -0.04825 -0.00423 0.12489 0.08557 0.10677
|
|
33 3S -0.01328 0.00211 0.03677 0.02583 0.02598
|
|
34 4S -0.04502 -0.00731 0.08172 0.13880 1.54548
|
|
35 5PX 0.16911 0.09200 -0.09409 -0.17640 0.01190
|
|
36 5PY 0.01474 -0.18166 -0.02858 -0.09330 -0.04202
|
|
37 5PZ -0.06980 -0.04162 -0.19199 -0.10399 0.03893
|
|
38 6PX 0.20803 0.11009 -0.12819 -0.22258 0.08842
|
|
39 6PY 0.01875 -0.24213 -0.03485 -0.12257 -0.12925
|
|
40 6PZ -0.07814 -0.05194 -0.24460 -0.13831 0.12756
|
|
41 7PX 0.10292 0.05784 -0.13419 -0.21278 0.22002
|
|
42 7PY 0.01515 -0.12879 -0.09055 -0.10585 -0.30802
|
|
43 7PZ -0.02642 -0.02958 -0.22928 -0.14245 0.34437
|
|
44 8D 0 -0.00716 0.00122 -0.00506 0.00375 -0.00146
|
|
45 8D+1 0.00095 -0.00138 -0.00192 -0.00233 -0.00078
|
|
46 8D-1 0.00404 -0.00287 0.00591 -0.00517 0.00210
|
|
47 8D+2 0.00505 0.01284 0.00030 -0.00206 -0.00160
|
|
48 8D-2 0.00112 -0.00557 -0.00393 0.00443 0.00018
|
|
49 9D 0 -0.00925 0.00666 -0.00790 0.00355 0.02358
|
|
50 9D+1 0.00397 -0.00207 -0.00363 -0.00765 -0.03433
|
|
51 9D-1 0.00388 -0.00945 0.00748 -0.01327 -0.03891
|
|
52 9D+2 0.00638 0.02638 0.00128 -0.00362 0.03478
|
|
53 9D-2 0.00972 -0.00850 -0.00985 0.00174 -0.03255
|
|
54 10F 0 0.00062 0.00096 -0.00159 0.00053 0.00402
|
|
55 10F+1 -0.00036 -0.00020 0.00257 0.00086 -0.00618
|
|
56 10F-1 0.00019 0.00304 0.00173 0.00125 -0.00573
|
|
57 10F+2 -0.00098 -0.00033 0.00001 0.00274 -0.00498
|
|
58 10F-2 -0.00023 0.00055 0.00137 0.00185 0.00240
|
|
59 10F+3 -0.00250 0.00017 0.00180 -0.00122 0.00409
|
|
60 10F-3 -0.00046 0.00345 0.00123 0.00175 -0.00735
|
|
61 3 H 1S 0.08406 0.00797 0.08510 0.01870 -0.00492
|
|
62 2S 0.13922 0.00614 0.13103 0.04609 -0.31235
|
|
63 3S 0.04632 0.00199 0.06781 0.02580 -0.98119
|
|
64 4PX 0.00113 -0.00218 -0.00520 0.00441 -0.00293
|
|
65 4PY -0.00365 0.00428 -0.00429 0.00259 -0.00202
|
|
66 4PZ -0.00917 -0.00163 -0.00390 -0.00496 -0.00753
|
|
67 5PX 0.00373 -0.00470 -0.01232 0.01170 0.05913
|
|
68 5PY -0.00810 0.01125 0.00000 0.00379 0.07815
|
|
69 5PZ -0.01795 -0.00041 0.00363 -0.01130 0.16947
|
|
70 6D 0 0.00358 0.00102 0.00027 0.00307 -0.01067
|
|
71 6D+1 0.00046 0.00090 0.00256 -0.00140 -0.00685
|
|
72 6D-1 0.00276 -0.00189 0.00123 -0.00030 -0.01050
|
|
73 6D+2 -0.00060 0.00145 0.00047 0.00007 0.00190
|
|
74 6D-2 0.00001 -0.00041 0.00075 -0.00048 -0.00173
|
|
75 4 H 1S -0.09950 0.10788 -0.00740 -0.06898 -0.00005
|
|
76 2S -0.16134 0.17002 -0.04352 -0.11501 -0.30355
|
|
77 3S -0.04803 0.06303 -0.00711 -0.03644 -0.55414
|
|
78 4PX -0.00942 0.01131 -0.00417 -0.00379 0.00200
|
|
79 4PY 0.00499 0.00092 -0.00150 0.00488 0.00158
|
|
80 4PZ -0.00141 0.00184 0.00511 -0.00512 0.00347
|
|
81 5PX -0.01766 0.01641 -0.01336 0.00038 -0.14690
|
|
82 5PY 0.00800 0.00411 0.00133 0.00253 0.03720
|
|
83 5PZ -0.00557 0.00550 0.01240 -0.01320 -0.05506
|
|
84 6D 0 0.00217 -0.00152 0.00164 -0.00011 0.00601
|
|
85 6D+1 -0.00155 0.00175 0.00190 -0.00254 -0.00587
|
|
86 6D-1 0.00068 0.00018 -0.00029 0.00063 0.00185
|
|
87 6D+2 -0.00241 0.00441 -0.00256 -0.00082 -0.01060
|
|
88 6D-2 0.00268 0.00010 0.00027 0.00145 0.00756
|
|
89 5 H 1S -0.08406 0.00797 -0.08510 0.01870 -0.00492
|
|
90 2S -0.13922 0.00614 -0.13103 0.04609 -0.31235
|
|
91 3S -0.04632 0.00199 -0.06781 0.02580 -0.98119
|
|
92 4PX 0.00113 0.00218 -0.00520 -0.00441 0.00293
|
|
93 4PY -0.00365 -0.00428 -0.00429 -0.00259 0.00202
|
|
94 4PZ 0.00917 -0.00163 0.00390 -0.00496 -0.00753
|
|
95 5PX 0.00373 0.00470 -0.01232 -0.01170 -0.05913
|
|
96 5PY -0.00810 -0.01125 0.00000 -0.00379 -0.07815
|
|
97 5PZ 0.01795 -0.00041 -0.00363 -0.01130 0.16947
|
|
98 6D 0 -0.00358 0.00102 -0.00027 0.00307 -0.01067
|
|
99 6D+1 0.00046 -0.00090 0.00256 0.00140 0.00685
|
|
100 6D-1 0.00276 0.00189 0.00123 0.00030 0.01050
|
|
101 6D+2 0.00060 0.00145 -0.00047 0.00007 0.00190
|
|
102 6D-2 -0.00001 -0.00041 -0.00075 -0.00048 -0.00173
|
|
103 6 H 1S 0.09950 0.10788 0.00740 -0.06898 -0.00005
|
|
104 2S 0.16134 0.17002 0.04352 -0.11501 -0.30355
|
|
105 3S 0.04803 0.06303 0.00711 -0.03644 -0.55414
|
|
106 4PX -0.00942 -0.01131 -0.00417 0.00379 -0.00200
|
|
107 4PY 0.00499 -0.00092 -0.00150 -0.00488 -0.00158
|
|
108 4PZ 0.00141 0.00184 -0.00511 -0.00512 0.00347
|
|
109 5PX -0.01766 -0.01641 -0.01336 -0.00038 0.14690
|
|
110 5PY 0.00800 -0.00411 0.00133 -0.00253 -0.03720
|
|
111 5PZ 0.00557 0.00550 -0.01240 -0.01320 -0.05506
|
|
112 6D 0 -0.00217 -0.00152 -0.00164 -0.00011 0.00601
|
|
113 6D+1 -0.00155 -0.00175 0.00190 0.00254 0.00587
|
|
114 6D-1 0.00068 -0.00018 -0.00029 -0.00063 -0.00185
|
|
115 6D+2 0.00241 0.00441 0.00256 -0.00082 -0.01060
|
|
116 6D-2 -0.00268 0.00010 -0.00027 0.00145 0.00756
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.16979 0.21289 0.21443 0.39954 0.49358
|
|
1 1 N 1S -0.05243 0.01111 0.01361 0.05762 -0.00633
|
|
2 2S 0.13258 -0.02605 -0.02491 -0.10954 0.00125
|
|
3 3S 0.02572 -0.00717 -0.00355 -0.01514 0.00480
|
|
4 4S 1.93088 -0.35165 -0.49691 -1.52789 -0.23506
|
|
5 5PX -0.03600 0.06942 -0.06811 -0.02583 0.00604
|
|
6 5PY -0.00942 -0.00366 0.00556 0.17056 0.02549
|
|
7 5PZ 0.02332 0.06675 -0.05764 0.02552 -0.00498
|
|
8 6PX -0.13238 0.14036 -0.13814 -0.04527 0.23040
|
|
9 6PY 0.02099 -0.02170 -0.00053 0.29325 0.07941
|
|
10 6PZ 0.08576 0.10151 -0.16074 0.06626 0.17653
|
|
11 7PX -0.43574 0.66612 -0.57613 -0.07773 1.52066
|
|
12 7PY 0.12049 -0.02430 0.04599 2.08613 -0.08862
|
|
13 7PZ 0.30991 0.44906 -0.75574 0.24430 0.73748
|
|
14 8D 0 0.00245 -0.00340 -0.00066 -0.01338 -0.01466
|
|
15 8D+1 -0.00193 -0.00061 -0.00002 -0.00357 -0.00095
|
|
16 8D-1 -0.00084 -0.00401 -0.00338 -0.00118 -0.00700
|
|
17 8D+2 0.00436 0.00313 -0.00223 -0.02416 0.01471
|
|
18 8D-2 0.00303 0.00172 0.00274 0.00165 0.00957
|
|
19 9D 0 0.00196 0.04911 -0.07709 0.08236 0.16960
|
|
20 9D+1 0.03528 -0.00430 -0.01084 0.00559 0.00111
|
|
21 9D-1 0.03518 0.01300 -0.01770 0.04791 0.08202
|
|
22 9D+2 0.04052 -0.03983 0.05068 0.10553 -0.13176
|
|
23 9D-2 -0.03285 0.01759 -0.01889 -0.00820 0.02604
|
|
24 10F 0 0.00502 -0.00222 -0.00203 0.00300 0.00577
|
|
25 10F+1 0.00599 -0.00076 -0.00148 0.00358 -0.00452
|
|
26 10F-1 0.00410 0.00128 -0.00332 -0.00634 0.02204
|
|
27 10F+2 -0.00269 -0.00016 -0.00086 -0.00086 0.00479
|
|
28 10F-2 0.00211 -0.00004 -0.00111 0.00360 0.00243
|
|
29 10F+3 -0.00211 0.00164 -0.00001 0.00200 0.01139
|
|
30 10F-3 0.00457 -0.00394 -0.00143 -0.01069 -0.01702
|
|
31 2 N 1S 0.05243 0.01111 -0.01361 -0.05762 -0.00633
|
|
32 2S -0.13258 -0.02605 0.02491 0.10954 0.00125
|
|
33 3S -0.02572 -0.00717 0.00355 0.01514 0.00480
|
|
34 4S -1.93088 -0.35165 0.49691 1.52789 -0.23506
|
|
35 5PX -0.03600 -0.06942 -0.06811 -0.02583 -0.00604
|
|
36 5PY -0.00942 0.00366 0.00556 0.17056 -0.02549
|
|
37 5PZ -0.02332 0.06675 0.05764 -0.02552 -0.00498
|
|
38 6PX -0.13238 -0.14036 -0.13814 -0.04527 -0.23040
|
|
39 6PY 0.02099 0.02170 -0.00053 0.29325 -0.07941
|
|
40 6PZ -0.08576 0.10151 0.16074 -0.06626 0.17653
|
|
41 7PX -0.43574 -0.66612 -0.57613 -0.07773 -1.52066
|
|
42 7PY 0.12049 0.02430 0.04599 2.08613 0.08862
|
|
43 7PZ -0.30991 0.44906 0.75574 -0.24430 0.73748
|
|
44 8D 0 -0.00245 -0.00340 0.00066 0.01338 -0.01466
|
|
45 8D+1 -0.00193 0.00061 -0.00002 -0.00357 0.00095
|
|
46 8D-1 -0.00084 0.00401 -0.00338 -0.00118 0.00700
|
|
47 8D+2 -0.00436 0.00313 0.00223 0.02416 0.01471
|
|
48 8D-2 -0.00303 0.00172 -0.00274 -0.00165 0.00957
|
|
49 9D 0 -0.00196 0.04911 0.07709 -0.08236 0.16960
|
|
50 9D+1 0.03528 0.00430 -0.01084 0.00559 -0.00111
|
|
51 9D-1 0.03518 -0.01300 -0.01770 0.04791 -0.08202
|
|
52 9D+2 -0.04052 -0.03983 -0.05068 -0.10553 -0.13176
|
|
53 9D-2 0.03285 0.01759 0.01889 0.00820 0.02604
|
|
54 10F 0 -0.00502 -0.00222 0.00203 -0.00300 0.00577
|
|
55 10F+1 0.00599 0.00076 -0.00148 0.00358 0.00452
|
|
56 10F-1 0.00410 -0.00128 -0.00332 -0.00634 -0.02204
|
|
57 10F+2 0.00269 -0.00016 0.00086 0.00086 0.00479
|
|
58 10F-2 -0.00211 -0.00004 0.00111 -0.00360 0.00243
|
|
59 10F+3 -0.00211 -0.00164 -0.00001 0.00200 -0.01139
|
|
60 10F-3 0.00457 0.00394 -0.00143 -0.01069 0.01702
|
|
61 3 H 1S -0.00556 -0.01530 0.00118 -0.00916 -0.04528
|
|
62 2S -0.29828 -0.06583 0.26685 -0.19853 -1.20443
|
|
63 3S -0.86358 -1.08405 1.63258 -0.69581 0.15333
|
|
64 4PX -0.00650 0.00156 0.00035 0.00108 0.01678
|
|
65 4PY -0.00300 -0.00383 0.00780 0.01400 0.00219
|
|
66 4PZ -0.00519 -0.00924 0.01110 -0.00245 0.03568
|
|
67 5PX 0.07102 0.01010 -0.03330 -0.00978 0.05011
|
|
68 5PY 0.03894 0.03108 -0.10020 0.02099 0.17012
|
|
69 5PZ 0.14936 0.06932 -0.19181 0.06686 0.13648
|
|
70 6D 0 -0.00951 -0.00240 0.00976 -0.00080 -0.01875
|
|
71 6D+1 -0.00518 -0.00338 0.00689 0.00004 -0.01786
|
|
72 6D-1 -0.00560 -0.00140 0.01161 -0.00950 -0.01885
|
|
73 6D+2 -0.00086 0.00026 -0.00254 -0.00205 0.01279
|
|
74 6D-2 -0.00148 -0.00097 0.00338 -0.00111 -0.00808
|
|
75 4 H 1S -0.00888 0.00997 -0.00551 -0.02664 0.01970
|
|
76 2S -0.39844 0.18450 -0.12850 -0.14746 1.49267
|
|
77 3S -1.15883 1.46539 -1.27216 -0.30689 -0.12947
|
|
78 4PX 0.00757 -0.01231 0.01069 -0.00002 0.03632
|
|
79 4PY -0.00454 0.00313 -0.00493 0.01383 -0.00618
|
|
80 4PZ 0.00494 -0.00053 -0.00142 -0.00028 0.01019
|
|
81 5PX -0.21137 0.14314 -0.12877 -0.01076 0.22230
|
|
82 5PY 0.05823 -0.05066 0.06233 -0.00788 -0.19498
|
|
83 5PZ -0.07043 0.03196 -0.01447 0.00933 0.11033
|
|
84 6D 0 0.00784 -0.00381 0.00432 -0.00273 -0.01696
|
|
85 6D+1 -0.00678 0.00566 -0.00536 0.00109 0.01619
|
|
86 6D-1 0.00062 -0.00197 0.00213 -0.00051 -0.01209
|
|
87 6D+2 -0.01151 0.00656 -0.00392 0.00023 0.01668
|
|
88 6D-2 0.00743 -0.00537 0.00643 0.00715 -0.02221
|
|
89 5 H 1S 0.00556 -0.01530 -0.00118 0.00916 -0.04528
|
|
90 2S 0.29828 -0.06583 -0.26685 0.19853 -1.20443
|
|
91 3S 0.86358 -1.08405 -1.63258 0.69581 0.15333
|
|
92 4PX -0.00650 -0.00156 0.00035 0.00108 -0.01678
|
|
93 4PY -0.00300 0.00383 0.00780 0.01400 -0.00219
|
|
94 4PZ 0.00519 -0.00924 -0.01110 0.00245 0.03568
|
|
95 5PX 0.07102 -0.01010 -0.03330 -0.00978 -0.05011
|
|
96 5PY 0.03894 -0.03108 -0.10020 0.02099 -0.17012
|
|
97 5PZ -0.14936 0.06932 0.19181 -0.06686 0.13648
|
|
98 6D 0 0.00951 -0.00240 -0.00976 0.00080 -0.01875
|
|
99 6D+1 -0.00518 0.00338 0.00689 0.00004 0.01786
|
|
100 6D-1 -0.00560 0.00140 0.01161 -0.00950 0.01885
|
|
101 6D+2 0.00086 0.00026 0.00254 0.00205 0.01279
|
|
102 6D-2 0.00148 -0.00097 -0.00338 0.00111 -0.00808
|
|
103 6 H 1S 0.00888 0.00997 0.00551 0.02664 0.01970
|
|
104 2S 0.39844 0.18450 0.12850 0.14746 1.49267
|
|
105 3S 1.15883 1.46539 1.27216 0.30689 -0.12947
|
|
106 4PX 0.00757 0.01231 0.01069 -0.00002 -0.03632
|
|
107 4PY -0.00454 -0.00313 -0.00493 0.01383 0.00618
|
|
108 4PZ -0.00494 -0.00053 0.00142 0.00028 0.01019
|
|
109 5PX -0.21137 -0.14314 -0.12877 -0.01076 -0.22230
|
|
110 5PY 0.05823 0.05066 0.06233 -0.00788 0.19498
|
|
111 5PZ 0.07043 0.03196 0.01447 -0.00933 0.11033
|
|
112 6D 0 -0.00784 -0.00381 -0.00432 0.00273 -0.01696
|
|
113 6D+1 -0.00678 -0.00566 -0.00536 0.00109 -0.01619
|
|
114 6D-1 0.00062 0.00197 0.00213 -0.00051 0.01209
|
|
115 6D+2 0.01151 0.00656 0.00392 -0.00023 0.01668
|
|
116 6D-2 -0.00743 -0.00537 -0.00643 -0.00715 -0.02221
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.54238 0.56032 0.58923 0.61464 0.62145
|
|
1 1 N 1S -0.00978 -0.03000 -0.01088 0.06243 0.04068
|
|
2 2S 0.17642 0.09555 0.01934 -0.19391 0.00983
|
|
3 3S 0.01285 0.00117 -0.05595 -0.09083 -0.03326
|
|
4 4S 1.01346 1.74612 4.56545 2.83746 2.32125
|
|
5 5PX 0.01090 -0.00625 0.07827 0.07376 0.12655
|
|
6 5PY -0.03847 -0.00281 0.01749 0.09058 -0.05971
|
|
7 5PZ 0.01640 -0.08577 -0.04745 -0.11883 -0.12024
|
|
8 6PX 0.01379 -0.10428 0.04024 0.01306 0.15926
|
|
9 6PY -0.26289 0.05904 0.18711 0.20136 0.11395
|
|
10 6PZ 0.05264 -0.15820 0.03685 -0.12783 -0.06407
|
|
11 7PX -0.65467 -0.78189 -0.50303 -0.65616 -0.97506
|
|
12 7PY 0.94630 -0.58184 -1.09902 -0.59580 0.41924
|
|
13 7PZ 0.31638 -0.31870 1.69063 0.59863 0.96341
|
|
14 8D 0 -0.01437 0.01675 -0.01024 0.00441 -0.00150
|
|
15 8D+1 -0.01138 -0.00445 -0.00979 0.00981 0.01034
|
|
16 8D-1 -0.01251 0.00623 0.01005 0.00704 -0.00316
|
|
17 8D+2 -0.02673 -0.00734 0.01100 0.00556 -0.00565
|
|
18 8D-2 0.00083 0.01421 -0.00879 0.00097 -0.00511
|
|
19 9D 0 0.00371 -0.08118 0.08294 -0.06155 0.07946
|
|
20 9D+1 0.04561 0.02698 0.12321 0.08952 0.08359
|
|
21 9D-1 0.02885 -0.05952 0.03311 0.02369 0.18086
|
|
22 9D+2 0.04974 0.07434 0.04011 -0.05577 0.10493
|
|
23 9D-2 -0.02233 -0.05294 -0.06954 -0.10484 0.00243
|
|
24 10F 0 0.00533 0.00286 0.02397 0.00262 0.01162
|
|
25 10F+1 0.00779 0.01143 0.02263 0.00770 0.01282
|
|
26 10F-1 0.00190 -0.00809 0.01577 0.00904 0.01892
|
|
27 10F+2 -0.00737 -0.00713 -0.01209 -0.00596 -0.00543
|
|
28 10F-2 0.00285 0.00758 0.01669 -0.00435 -0.00074
|
|
29 10F+3 -0.00396 -0.00690 -0.01377 -0.00349 -0.00388
|
|
30 10F-3 0.00153 0.01253 0.01102 0.01881 0.00753
|
|
31 2 N 1S -0.00978 0.03000 0.01088 -0.06243 0.04068
|
|
32 2S 0.17642 -0.09555 -0.01934 0.19391 0.00983
|
|
33 3S 0.01285 -0.00117 0.05595 0.09083 -0.03326
|
|
34 4S 1.01346 -1.74612 -4.56545 -2.83746 2.32125
|
|
35 5PX -0.01090 -0.00625 0.07827 0.07376 -0.12655
|
|
36 5PY 0.03847 -0.00281 0.01749 0.09058 0.05971
|
|
37 5PZ 0.01640 0.08577 0.04745 0.11883 -0.12024
|
|
38 6PX -0.01379 -0.10428 0.04024 0.01306 -0.15926
|
|
39 6PY 0.26289 0.05904 0.18711 0.20136 -0.11395
|
|
40 6PZ 0.05264 0.15820 -0.03685 0.12783 -0.06407
|
|
41 7PX 0.65467 -0.78189 -0.50303 -0.65616 0.97506
|
|
42 7PY -0.94630 -0.58184 -1.09902 -0.59580 -0.41924
|
|
43 7PZ 0.31638 0.31870 -1.69063 -0.59863 0.96341
|
|
44 8D 0 -0.01437 -0.01675 0.01024 -0.00441 -0.00150
|
|
45 8D+1 0.01138 -0.00445 -0.00979 0.00981 -0.01034
|
|
46 8D-1 0.01251 0.00623 0.01005 0.00704 0.00316
|
|
47 8D+2 -0.02673 0.00734 -0.01100 -0.00556 -0.00565
|
|
48 8D-2 0.00083 -0.01421 0.00879 -0.00097 -0.00511
|
|
49 9D 0 0.00371 0.08118 -0.08294 0.06155 0.07946
|
|
50 9D+1 -0.04561 0.02698 0.12321 0.08952 -0.08359
|
|
51 9D-1 -0.02885 -0.05952 0.03311 0.02369 -0.18086
|
|
52 9D+2 0.04974 -0.07434 -0.04011 0.05577 0.10493
|
|
53 9D-2 -0.02233 0.05294 0.06954 0.10484 0.00243
|
|
54 10F 0 0.00533 -0.00286 -0.02397 -0.00262 0.01162
|
|
55 10F+1 -0.00779 0.01143 0.02263 0.00770 -0.01282
|
|
56 10F-1 -0.00190 -0.00809 0.01577 0.00904 -0.01892
|
|
57 10F+2 -0.00737 0.00713 0.01209 0.00596 -0.00543
|
|
58 10F-2 0.00285 -0.00758 -0.01669 0.00435 -0.00074
|
|
59 10F+3 0.00396 -0.00690 -0.01377 -0.00349 0.00388
|
|
60 10F-3 -0.00153 0.01253 0.01102 0.01881 -0.00753
|
|
61 3 H 1S -0.05077 0.04226 -0.01071 0.08037 0.05846
|
|
62 2S -0.93988 0.19047 -2.02380 -0.07054 -0.94911
|
|
63 3S 0.18344 -0.00339 0.09730 -0.68498 -0.71733
|
|
64 4PX -0.00234 -0.00161 0.01566 -0.01626 -0.00580
|
|
65 4PY 0.01017 -0.01080 0.00603 -0.00667 -0.00911
|
|
66 4PZ 0.01578 -0.01323 0.03223 -0.00955 0.01069
|
|
67 5PX 0.01624 -0.08221 -0.01463 0.27201 0.30980
|
|
68 5PY 0.01394 0.12149 0.35363 0.22315 0.28278
|
|
69 5PZ -0.00029 0.08717 0.34687 0.36100 0.56294
|
|
70 6D 0 0.00020 0.00082 -0.02381 -0.01070 -0.02956
|
|
71 6D+1 0.00134 0.00311 -0.01027 -0.01371 -0.02526
|
|
72 6D-1 -0.00418 -0.00842 -0.03577 -0.01157 -0.02524
|
|
73 6D+2 -0.00372 -0.00009 0.00657 -0.00302 0.00340
|
|
74 6D-2 0.00042 0.00797 -0.00633 -0.00744 -0.01296
|
|
75 4 H 1S -0.02279 -0.08147 0.04921 0.05896 0.06208
|
|
76 2S -0.83616 -1.59583 -0.97876 -0.48675 -0.61180
|
|
77 3S -0.00038 0.27701 -0.37739 -0.64842 -0.44360
|
|
78 4PX -0.01019 -0.03736 -0.01075 -0.00352 0.00389
|
|
79 4PY 0.01277 0.01064 -0.01015 -0.00447 -0.00407
|
|
80 4PZ -0.00144 -0.01502 -0.00267 0.01196 0.00737
|
|
81 5PX -0.06079 -0.10683 -0.43144 -0.40193 -0.43428
|
|
82 5PY 0.03994 0.00668 0.30458 0.15948 0.20703
|
|
83 5PZ 0.02694 -0.02113 0.01448 -0.30122 -0.23199
|
|
84 6D 0 -0.00739 0.01243 0.01858 0.01034 0.00236
|
|
85 6D+1 0.00278 -0.01166 -0.00378 -0.01767 -0.01858
|
|
86 6D-1 -0.00331 0.00346 0.00176 0.00690 0.00702
|
|
87 6D+2 -0.00288 -0.01628 -0.02600 -0.02088 -0.01124
|
|
88 6D-2 0.00469 0.00896 0.02445 0.00787 0.01874
|
|
89 5 H 1S -0.05077 -0.04226 0.01071 -0.08037 0.05846
|
|
90 2S -0.93988 -0.19047 2.02380 0.07054 -0.94911
|
|
91 3S 0.18344 0.00339 -0.09730 0.68498 -0.71733
|
|
92 4PX 0.00234 -0.00161 0.01566 -0.01626 0.00580
|
|
93 4PY -0.01017 -0.01080 0.00603 -0.00667 0.00911
|
|
94 4PZ 0.01578 0.01323 -0.03223 0.00955 0.01069
|
|
95 5PX -0.01624 -0.08221 -0.01463 0.27201 -0.30980
|
|
96 5PY -0.01394 0.12149 0.35363 0.22315 -0.28278
|
|
97 5PZ -0.00029 -0.08717 -0.34687 -0.36100 0.56294
|
|
98 6D 0 0.00020 -0.00082 0.02381 0.01070 -0.02956
|
|
99 6D+1 -0.00134 0.00311 -0.01027 -0.01371 0.02526
|
|
100 6D-1 0.00418 -0.00842 -0.03577 -0.01157 0.02524
|
|
101 6D+2 -0.00372 0.00009 -0.00657 0.00302 0.00340
|
|
102 6D-2 0.00042 -0.00797 0.00633 0.00744 -0.01296
|
|
103 6 H 1S -0.02279 0.08147 -0.04921 -0.05896 0.06208
|
|
104 2S -0.83616 1.59583 0.97876 0.48675 -0.61180
|
|
105 3S -0.00038 -0.27701 0.37739 0.64842 -0.44360
|
|
106 4PX 0.01019 -0.03736 -0.01075 -0.00352 -0.00389
|
|
107 4PY -0.01277 0.01064 -0.01015 -0.00447 0.00407
|
|
108 4PZ -0.00144 0.01502 0.00267 -0.01196 0.00737
|
|
109 5PX 0.06079 -0.10683 -0.43144 -0.40193 0.43428
|
|
110 5PY -0.03994 0.00668 0.30458 0.15948 -0.20703
|
|
111 5PZ 0.02694 0.02113 -0.01448 0.30122 -0.23199
|
|
112 6D 0 -0.00739 -0.01243 -0.01858 -0.01034 0.00236
|
|
113 6D+1 -0.00278 -0.01166 -0.00378 -0.01767 0.01858
|
|
114 6D-1 0.00331 0.00346 0.00176 0.00690 -0.00702
|
|
115 6D+2 -0.00288 0.01628 0.02600 0.02088 -0.01124
|
|
116 6D-2 0.00469 -0.00896 -0.02445 -0.00787 0.01874
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.66190 0.72320 0.72393 0.75285 0.77604
|
|
1 1 N 1S 0.03511 -0.02467 -0.02884 0.02516 0.02675
|
|
2 2S -0.05427 0.01880 0.12165 -0.03135 -0.19259
|
|
3 3S -0.01931 0.01788 0.03132 -0.01081 -0.07209
|
|
4 4S 0.45417 -1.30643 -0.69647 1.04911 2.28628
|
|
5 5PX -0.10900 -0.14363 -0.09856 -0.05332 -0.07350
|
|
6 5PY -0.09490 0.10043 0.05291 -0.20275 -0.01446
|
|
7 5PZ -0.02926 -0.10046 -0.12761 -0.10689 -0.06765
|
|
8 6PX -0.11626 0.20972 0.21123 -0.08506 -0.28847
|
|
9 6PY -0.29444 0.05454 0.16750 -0.13337 0.15236
|
|
10 6PZ 0.20205 0.01425 -0.18150 0.23408 0.18180
|
|
11 7PX 1.00063 1.71659 0.81962 0.59845 0.29366
|
|
12 7PY 0.51132 -0.76446 -0.41338 1.90501 0.82521
|
|
13 7PZ 0.38753 1.56731 0.93546 1.56491 0.69824
|
|
14 8D 0 -0.01157 -0.01061 -0.00197 -0.00928 0.00357
|
|
15 8D+1 -0.00027 0.00296 -0.01010 -0.00230 0.00533
|
|
16 8D-1 0.00760 0.01388 0.00722 -0.00274 -0.01704
|
|
17 8D+2 -0.00632 0.00775 0.00096 -0.00268 0.00849
|
|
18 8D-2 0.01925 -0.00200 -0.00236 0.00469 0.00304
|
|
19 9D 0 0.16092 0.25911 0.21619 0.38681 0.13869
|
|
20 9D+1 0.04544 -0.08030 0.01074 0.10154 0.04520
|
|
21 9D-1 0.12254 0.02259 0.14746 0.19665 0.09404
|
|
22 9D+2 -0.07591 -0.39205 -0.14897 0.14946 -0.00194
|
|
23 9D-2 -0.08473 0.23271 0.14941 0.07397 -0.03565
|
|
24 10F 0 0.01233 -0.00334 0.00669 0.02182 0.00104
|
|
25 10F+1 -0.00163 -0.01504 -0.00151 0.01334 0.01263
|
|
26 10F-1 0.00552 0.01570 0.01586 0.01026 0.01777
|
|
27 10F+2 0.00428 0.00776 0.00446 -0.00258 -0.01555
|
|
28 10F-2 0.00100 -0.00909 0.00040 0.01495 0.01221
|
|
29 10F+3 0.00038 0.02227 0.00976 0.00001 -0.01076
|
|
30 10F-3 -0.00290 -0.00857 -0.01338 -0.01402 0.01004
|
|
31 2 N 1S 0.03511 0.02467 -0.02884 -0.02516 0.02675
|
|
32 2S -0.05427 -0.01880 0.12165 0.03135 -0.19259
|
|
33 3S -0.01931 -0.01788 0.03132 0.01081 -0.07209
|
|
34 4S 0.45417 1.30643 -0.69647 -1.04911 2.28628
|
|
35 5PX 0.10900 -0.14363 0.09856 -0.05332 0.07350
|
|
36 5PY 0.09490 0.10043 -0.05291 -0.20275 0.01446
|
|
37 5PZ -0.02926 0.10046 -0.12761 0.10689 -0.06765
|
|
38 6PX 0.11626 0.20972 -0.21123 -0.08506 0.28847
|
|
39 6PY 0.29444 0.05454 -0.16750 -0.13337 -0.15236
|
|
40 6PZ 0.20205 -0.01425 -0.18150 -0.23408 0.18180
|
|
41 7PX -1.00063 1.71659 -0.81962 0.59845 -0.29366
|
|
42 7PY -0.51132 -0.76446 0.41338 1.90501 -0.82521
|
|
43 7PZ 0.38753 -1.56731 0.93546 -1.56491 0.69824
|
|
44 8D 0 -0.01157 0.01061 -0.00197 0.00928 0.00357
|
|
45 8D+1 0.00027 0.00296 0.01010 -0.00230 -0.00533
|
|
46 8D-1 -0.00760 0.01388 -0.00722 -0.00274 0.01704
|
|
47 8D+2 -0.00632 -0.00775 0.00096 0.00268 0.00849
|
|
48 8D-2 0.01925 0.00200 -0.00236 -0.00469 0.00304
|
|
49 9D 0 0.16092 -0.25911 0.21619 -0.38681 0.13869
|
|
50 9D+1 -0.04544 -0.08030 -0.01074 0.10154 -0.04520
|
|
51 9D-1 -0.12254 0.02259 -0.14746 0.19665 -0.09404
|
|
52 9D+2 -0.07591 0.39205 -0.14897 -0.14946 -0.00194
|
|
53 9D-2 -0.08473 -0.23271 0.14941 -0.07397 -0.03565
|
|
54 10F 0 0.01233 0.00334 0.00669 -0.02182 0.00104
|
|
55 10F+1 0.00163 -0.01504 0.00151 0.01334 -0.01263
|
|
56 10F-1 -0.00552 0.01570 -0.01586 0.01026 -0.01777
|
|
57 10F+2 0.00428 -0.00776 0.00446 0.00258 -0.01555
|
|
58 10F-2 0.00100 0.00909 0.00040 -0.01495 0.01221
|
|
59 10F+3 -0.00038 0.02227 -0.00976 0.00001 0.01076
|
|
60 10F-3 0.00290 -0.00857 0.01338 -0.01402 -0.01004
|
|
61 3 H 1S 0.06847 0.00721 0.01141 0.04227 -0.00097
|
|
62 2S -0.22731 -0.62333 -0.51575 -1.47683 -1.12422
|
|
63 3S -0.69181 -0.62350 -0.68956 -1.63883 -0.78701
|
|
64 4PX 0.00353 0.00303 0.01192 0.01473 0.00720
|
|
65 4PY -0.01431 -0.00146 -0.00733 0.01957 0.05195
|
|
66 4PZ 0.01013 0.01341 0.01318 0.02092 0.00389
|
|
67 5PX 0.11321 0.11001 -0.11488 0.14701 0.16399
|
|
68 5PY 0.43345 0.26644 0.27156 0.25802 -0.32605
|
|
69 5PZ 0.33255 0.20755 0.31403 0.92209 0.73880
|
|
70 6D 0 -0.01078 -0.00941 -0.01916 -0.05250 -0.04853
|
|
71 6D+1 -0.01412 -0.01275 -0.00383 -0.02665 -0.02774
|
|
72 6D-1 -0.02328 -0.01962 -0.01795 -0.04665 -0.02080
|
|
73 6D+2 0.00872 0.00974 0.01432 0.00399 -0.01363
|
|
74 6D-2 -0.00487 -0.01419 -0.00712 -0.01044 0.00203
|
|
75 4 H 1S -0.01164 -0.04135 -0.06380 0.00718 0.01114
|
|
76 2S 0.49185 1.77322 0.41826 0.00453 -0.61138
|
|
77 3S 0.27459 1.57589 1.19786 0.07291 0.03163
|
|
78 4PX 0.00659 0.03006 0.01156 0.00618 -0.01935
|
|
79 4PY 0.00476 -0.00891 -0.00630 0.01056 0.00772
|
|
80 4PZ 0.00442 0.02194 -0.00341 -0.00410 0.00960
|
|
81 5PX 0.11935 1.02279 0.61858 -0.07318 -0.08827
|
|
82 5PY -0.24273 -0.32989 -0.14081 -0.14430 -0.03095
|
|
83 5PZ 0.02060 0.10403 0.28397 0.04364 -0.25000
|
|
84 6D 0 -0.01234 -0.04173 -0.01457 -0.00284 0.00862
|
|
85 6D+1 0.00946 0.03229 0.02694 0.00465 -0.02140
|
|
86 6D-1 -0.00405 -0.00711 -0.00530 -0.00852 -0.00700
|
|
87 6D+2 -0.00373 0.04742 0.03978 -0.00528 -0.02121
|
|
88 6D-2 -0.02073 -0.04493 -0.01473 0.00174 0.00769
|
|
89 5 H 1S 0.06847 -0.00721 0.01141 -0.04227 -0.00097
|
|
90 2S -0.22731 0.62333 -0.51575 1.47683 -1.12422
|
|
91 3S -0.69181 0.62350 -0.68956 1.63883 -0.78701
|
|
92 4PX -0.00353 0.00303 -0.01192 0.01473 -0.00720
|
|
93 4PY 0.01431 -0.00146 0.00733 0.01957 -0.05195
|
|
94 4PZ 0.01013 -0.01341 0.01318 -0.02092 0.00389
|
|
95 5PX -0.11321 0.11001 0.11488 0.14701 -0.16399
|
|
96 5PY -0.43345 0.26644 -0.27156 0.25802 0.32605
|
|
97 5PZ 0.33255 -0.20755 0.31403 -0.92209 0.73880
|
|
98 6D 0 -0.01078 0.00941 -0.01916 0.05250 -0.04853
|
|
99 6D+1 0.01412 -0.01275 0.00383 -0.02665 0.02774
|
|
100 6D-1 0.02328 -0.01962 0.01795 -0.04665 0.02080
|
|
101 6D+2 0.00872 -0.00974 0.01432 -0.00399 -0.01363
|
|
102 6D-2 -0.00487 0.01419 -0.00712 0.01044 0.00203
|
|
103 6 H 1S -0.01164 0.04135 -0.06380 -0.00718 0.01114
|
|
104 2S 0.49185 -1.77322 0.41826 -0.00453 -0.61138
|
|
105 3S 0.27459 -1.57589 1.19786 -0.07291 0.03163
|
|
106 4PX -0.00659 0.03006 -0.01156 0.00618 0.01935
|
|
107 4PY -0.00476 -0.00891 0.00630 0.01056 -0.00772
|
|
108 4PZ 0.00442 -0.02194 -0.00341 0.00410 0.00960
|
|
109 5PX -0.11935 1.02279 -0.61858 -0.07318 0.08827
|
|
110 5PY 0.24273 -0.32989 0.14081 -0.14430 0.03095
|
|
111 5PZ 0.02060 -0.10403 0.28397 -0.04364 -0.25000
|
|
112 6D 0 -0.01234 0.04173 -0.01457 0.00284 0.00862
|
|
113 6D+1 -0.00946 0.03229 -0.02694 0.00465 0.02140
|
|
114 6D-1 0.00405 -0.00711 0.00530 -0.00852 0.00700
|
|
115 6D+2 -0.00373 -0.04742 0.03978 0.00528 -0.02121
|
|
116 6D-2 -0.02073 0.04493 -0.01473 -0.00174 0.00769
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 0.78106 0.83161 0.91238 1.09974 1.15505
|
|
1 1 N 1S 0.02547 0.03658 0.02900 0.00389 0.00481
|
|
2 2S -0.19845 -0.25789 -0.25459 -0.13184 0.07059
|
|
3 3S -0.08272 -0.09909 -0.12346 -0.07904 0.01994
|
|
4 4S 1.97097 2.60388 3.65565 2.64146 -1.00348
|
|
5 5PX -0.06011 0.04890 -0.01060 -0.02154 0.01382
|
|
6 5PY 0.07655 -0.01665 0.12498 0.04092 0.06211
|
|
7 5PZ -0.00004 0.01706 0.01835 0.01316 -0.03039
|
|
8 6PX -0.14814 -0.20912 -0.26174 -0.25644 0.24355
|
|
9 6PY 0.01597 0.25244 0.20440 0.33822 0.17474
|
|
10 6PZ 0.11832 0.16009 0.25360 0.10831 -0.04231
|
|
11 7PX 0.29611 -0.45766 0.23376 -2.11597 -0.31004
|
|
12 7PY -1.84412 0.32733 -1.62709 0.60825 1.18949
|
|
13 7PZ -0.97124 -0.13893 -0.31712 0.45850 0.12443
|
|
14 8D 0 0.02053 0.00276 0.00605 0.00165 0.00587
|
|
15 8D+1 -0.00979 -0.02034 -0.00123 0.01438 0.00049
|
|
16 8D-1 -0.00180 0.00872 0.00780 -0.00061 -0.01515
|
|
17 8D+2 0.00748 0.00722 0.02556 0.00336 -0.00051
|
|
18 8D-2 -0.01881 0.00256 0.00613 0.02012 0.00415
|
|
19 9D 0 -0.13177 0.01830 -0.10985 -0.03621 0.01240
|
|
20 9D+1 0.06166 0.23488 0.01118 0.02495 -0.01351
|
|
21 9D-1 0.04201 0.02596 0.01638 0.03093 0.10597
|
|
22 9D+2 -0.12815 0.22114 -0.24663 0.17334 -0.14171
|
|
23 9D-2 0.01115 -0.11383 0.09979 -0.26350 0.00598
|
|
24 10F 0 -0.00016 0.02537 0.01198 0.02053 -0.00427
|
|
25 10F+1 0.00722 0.02518 0.00439 0.01120 -0.01250
|
|
26 10F-1 0.01955 0.00903 0.02861 0.00194 0.01605
|
|
27 10F+2 -0.00376 -0.01417 -0.00956 -0.00583 -0.00245
|
|
28 10F-2 0.01509 0.02292 0.01742 0.00213 -0.00020
|
|
29 10F+3 -0.01473 -0.01713 0.00496 -0.01643 0.00491
|
|
30 10F-3 0.01239 0.02569 0.04042 0.02643 -0.00358
|
|
31 2 N 1S -0.02547 0.03658 -0.02900 0.00389 -0.00481
|
|
32 2S 0.19845 -0.25789 0.25459 -0.13184 -0.07059
|
|
33 3S 0.08272 -0.09909 0.12346 -0.07904 -0.01994
|
|
34 4S -1.97097 2.60388 -3.65565 2.64146 1.00348
|
|
35 5PX -0.06011 -0.04890 -0.01060 0.02154 0.01382
|
|
36 5PY 0.07655 0.01665 0.12498 -0.04092 0.06211
|
|
37 5PZ 0.00004 0.01706 -0.01835 0.01316 0.03039
|
|
38 6PX -0.14814 0.20912 -0.26174 0.25644 0.24355
|
|
39 6PY 0.01597 -0.25244 0.20440 -0.33822 0.17474
|
|
40 6PZ -0.11832 0.16009 -0.25360 0.10831 0.04231
|
|
41 7PX 0.29611 0.45766 0.23376 2.11597 -0.31004
|
|
42 7PY -1.84412 -0.32733 -1.62709 -0.60825 1.18949
|
|
43 7PZ 0.97124 -0.13893 0.31712 0.45850 -0.12443
|
|
44 8D 0 -0.02053 0.00276 -0.00605 0.00165 -0.00587
|
|
45 8D+1 -0.00979 0.02034 -0.00123 -0.01438 0.00049
|
|
46 8D-1 -0.00180 -0.00872 0.00780 0.00061 -0.01515
|
|
47 8D+2 -0.00748 0.00722 -0.02556 0.00336 0.00051
|
|
48 8D-2 0.01881 0.00256 -0.00613 0.02012 -0.00415
|
|
49 9D 0 0.13177 0.01830 0.10985 -0.03621 -0.01240
|
|
50 9D+1 0.06166 -0.23488 0.01118 -0.02495 -0.01351
|
|
51 9D-1 0.04201 -0.02596 0.01638 -0.03093 0.10597
|
|
52 9D+2 0.12815 0.22114 0.24663 0.17334 0.14171
|
|
53 9D-2 -0.01115 -0.11383 -0.09979 -0.26350 -0.00598
|
|
54 10F 0 0.00016 0.02537 -0.01198 0.02053 0.00427
|
|
55 10F+1 0.00722 -0.02518 0.00439 -0.01120 -0.01250
|
|
56 10F-1 0.01955 -0.00903 0.02861 -0.00194 0.01605
|
|
57 10F+2 0.00376 -0.01417 0.00956 -0.00583 0.00245
|
|
58 10F-2 -0.01509 0.02292 -0.01742 0.00213 0.00020
|
|
59 10F+3 -0.01473 0.01713 0.00496 0.01643 0.00491
|
|
60 10F-3 0.01239 -0.02569 0.04042 -0.02643 -0.00358
|
|
61 3 H 1S 0.01595 -0.00114 0.01609 0.00853 -0.00998
|
|
62 2S 0.44213 -0.73491 -0.51836 -0.95286 -0.32789
|
|
63 3S 0.09391 -0.17618 -0.00910 -0.10884 -0.04073
|
|
64 4PX 0.02278 0.02927 0.00167 -0.03622 -0.02701
|
|
65 4PY -0.00369 0.00831 -0.00589 -0.00961 0.05104
|
|
66 4PZ -0.00814 0.01911 0.01591 0.02962 -0.01878
|
|
67 5PX -0.38177 -0.34175 0.12939 0.68438 0.43008
|
|
68 5PY 0.00861 0.20780 0.22552 0.24512 -0.81880
|
|
69 5PZ 0.29402 0.36142 0.20928 -0.08429 0.46550
|
|
70 6D 0 -0.03327 -0.03494 -0.03279 -0.00295 -0.02011
|
|
71 6D+1 0.01265 0.00683 -0.02105 -0.03459 -0.01722
|
|
72 6D-1 -0.00617 -0.03559 -0.01652 -0.02075 0.01136
|
|
73 6D+2 0.01024 0.01986 0.01240 -0.00651 -0.00376
|
|
74 6D-2 0.00188 0.00576 0.00454 -0.00789 -0.00353
|
|
75 4 H 1S 0.00959 -0.00501 0.01493 -0.01074 -0.00962
|
|
76 2S -0.03675 -1.17470 -0.46502 -2.23176 0.04022
|
|
77 3S 0.24146 -0.74206 0.14582 -0.27365 -0.10272
|
|
78 4PX -0.01378 -0.02711 0.01356 -0.03705 0.01373
|
|
79 4PY -0.02874 0.02502 0.03063 0.04411 -0.00154
|
|
80 4PZ -0.02258 -0.03176 -0.02667 0.00805 -0.02708
|
|
81 5PX 0.07017 -0.78028 -0.50244 -0.51987 0.16561
|
|
82 5PY 0.48538 -0.00023 -0.29155 -0.51814 -0.12862
|
|
83 5PZ 0.24946 0.32359 0.27176 -0.45453 0.40061
|
|
84 6D 0 0.02025 0.04627 0.02351 0.00908 -0.01492
|
|
85 6D+1 0.00870 0.00068 -0.00664 -0.03898 0.00370
|
|
86 6D-1 -0.00130 0.00044 -0.00793 -0.00270 -0.01791
|
|
87 6D+2 0.00664 -0.05694 -0.03384 -0.05086 0.01391
|
|
88 6D-2 0.01756 0.03442 0.00543 0.00609 -0.01623
|
|
89 5 H 1S -0.01595 -0.00114 -0.01609 0.00853 0.00998
|
|
90 2S -0.44213 -0.73491 0.51836 -0.95286 0.32789
|
|
91 3S -0.09391 -0.17618 0.00910 -0.10884 0.04073
|
|
92 4PX 0.02278 -0.02927 0.00167 0.03622 -0.02701
|
|
93 4PY -0.00369 -0.00831 -0.00589 0.00961 0.05104
|
|
94 4PZ 0.00814 0.01911 -0.01591 0.02962 0.01878
|
|
95 5PX -0.38177 0.34175 0.12939 -0.68438 0.43008
|
|
96 5PY 0.00861 -0.20780 0.22552 -0.24512 -0.81880
|
|
97 5PZ -0.29402 0.36142 -0.20928 -0.08429 -0.46550
|
|
98 6D 0 0.03327 -0.03494 0.03279 -0.00295 0.02011
|
|
99 6D+1 0.01265 -0.00683 -0.02105 0.03459 -0.01722
|
|
100 6D-1 -0.00617 0.03559 -0.01652 0.02075 0.01136
|
|
101 6D+2 -0.01024 0.01986 -0.01240 -0.00651 0.00376
|
|
102 6D-2 -0.00188 0.00576 -0.00454 -0.00789 0.00353
|
|
103 6 H 1S -0.00959 -0.00501 -0.01493 -0.01074 0.00962
|
|
104 2S 0.03675 -1.17470 0.46502 -2.23176 -0.04022
|
|
105 3S -0.24146 -0.74206 -0.14582 -0.27365 0.10272
|
|
106 4PX -0.01378 0.02711 0.01356 0.03705 0.01373
|
|
107 4PY -0.02874 -0.02502 0.03063 -0.04411 -0.00154
|
|
108 4PZ 0.02258 -0.03176 0.02667 0.00805 0.02708
|
|
109 5PX 0.07017 0.78028 -0.50244 0.51987 0.16561
|
|
110 5PY 0.48538 0.00023 -0.29155 0.51814 -0.12862
|
|
111 5PZ -0.24946 0.32359 -0.27176 -0.45453 -0.40061
|
|
112 6D 0 -0.02025 0.04627 -0.02351 0.00908 0.01492
|
|
113 6D+1 0.00870 -0.00068 -0.00664 0.03898 0.00370
|
|
114 6D-1 -0.00130 -0.00044 -0.00793 0.00270 -0.01791
|
|
115 6D+2 -0.00664 -0.05694 0.03384 -0.05086 -0.01391
|
|
116 6D-2 -0.01756 0.03442 -0.00543 0.00609 0.01623
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 1.15512 1.17718 1.30624 1.35238 1.40755
|
|
1 1 N 1S -0.00722 0.00485 -0.01302 -0.01296 -0.00455
|
|
2 2S 0.14106 -0.24212 -0.20087 0.39972 0.10730
|
|
3 3S 0.05274 -0.17134 -0.14571 0.14935 0.04217
|
|
4 4S -0.68528 7.00546 7.40917 -1.39723 -0.22196
|
|
5 5PX 0.03615 -0.01184 -0.03622 -0.00874 0.05106
|
|
6 5PY 0.01067 0.04113 -0.05753 0.01503 0.01588
|
|
7 5PZ 0.00200 0.04753 0.04256 -0.03745 0.02665
|
|
8 6PX 0.22842 -0.28363 -0.40535 -0.06691 0.49002
|
|
9 6PY -0.08554 0.25020 -0.05750 -0.20988 0.05041
|
|
10 6PZ -0.07082 0.50453 0.39913 -0.44932 0.37932
|
|
11 7PX 0.73480 -0.30256 -1.46594 -0.37840 -0.26245
|
|
12 7PY 0.29857 -0.86823 -2.26569 0.68311 -0.15519
|
|
13 7PZ 0.33684 2.40288 0.49515 -0.91845 -0.16760
|
|
14 8D 0 0.00435 0.01429 0.00802 -0.00465 0.00523
|
|
15 8D+1 0.00149 0.00423 0.00651 -0.00276 -0.00291
|
|
16 8D-1 -0.00581 -0.00976 0.00005 -0.00091 -0.00147
|
|
17 8D+2 -0.00107 0.01416 0.00922 0.00781 -0.00628
|
|
18 8D-2 0.00880 0.00030 0.00756 0.00885 0.00335
|
|
19 9D 0 -0.11231 -0.02463 -0.02226 -0.13828 -0.23928
|
|
20 9D+1 -0.09579 0.21527 0.07950 -0.13931 -0.03716
|
|
21 9D-1 -0.02965 0.23399 0.08269 -0.26946 -0.33358
|
|
22 9D+2 -0.09951 -0.04940 0.04939 -0.23091 0.12928
|
|
23 9D-2 -0.02713 0.04764 -0.08749 -0.00215 -0.03828
|
|
24 10F 0 -0.01979 0.01916 0.02917 -0.02208 -0.01088
|
|
25 10F+1 -0.00202 0.03724 0.01843 -0.03481 0.00001
|
|
26 10F-1 -0.01102 0.04792 0.02780 -0.02205 -0.01136
|
|
27 10F+2 0.01535 -0.00434 -0.01380 0.00594 0.01199
|
|
28 10F-2 -0.00075 0.01442 0.00683 -0.00495 -0.00440
|
|
29 10F+3 0.00879 -0.02010 -0.02207 0.01733 -0.00122
|
|
30 10F-3 -0.00261 0.03662 0.02166 -0.00476 0.00101
|
|
31 2 N 1S -0.00722 -0.00485 0.01302 -0.01296 -0.00455
|
|
32 2S 0.14106 0.24212 0.20087 0.39972 0.10730
|
|
33 3S 0.05274 0.17134 0.14571 0.14935 0.04217
|
|
34 4S -0.68528 -7.00546 -7.40917 -1.39723 -0.22196
|
|
35 5PX -0.03615 -0.01184 -0.03622 0.00874 -0.05106
|
|
36 5PY -0.01067 0.04113 -0.05753 -0.01503 -0.01588
|
|
37 5PZ 0.00200 -0.04753 -0.04256 -0.03745 0.02665
|
|
38 6PX -0.22842 -0.28363 -0.40535 0.06691 -0.49002
|
|
39 6PY 0.08554 0.25020 -0.05750 0.20988 -0.05041
|
|
40 6PZ -0.07082 -0.50453 -0.39913 -0.44932 0.37932
|
|
41 7PX -0.73480 -0.30256 -1.46594 0.37840 0.26245
|
|
42 7PY -0.29857 -0.86823 -2.26569 -0.68311 0.15519
|
|
43 7PZ 0.33684 -2.40288 -0.49515 -0.91845 -0.16760
|
|
44 8D 0 0.00435 -0.01429 -0.00802 -0.00465 0.00523
|
|
45 8D+1 -0.00149 0.00423 0.00651 0.00276 0.00291
|
|
46 8D-1 0.00581 -0.00976 0.00005 0.00091 0.00147
|
|
47 8D+2 -0.00107 -0.01416 -0.00922 0.00781 -0.00628
|
|
48 8D-2 0.00880 -0.00030 -0.00756 0.00885 0.00335
|
|
49 9D 0 -0.11231 0.02463 0.02226 -0.13828 -0.23928
|
|
50 9D+1 0.09579 0.21527 0.07950 0.13931 0.03716
|
|
51 9D-1 0.02965 0.23399 0.08269 0.26946 0.33358
|
|
52 9D+2 -0.09951 0.04940 -0.04939 -0.23091 0.12928
|
|
53 9D-2 -0.02713 -0.04764 0.08749 -0.00215 -0.03828
|
|
54 10F 0 -0.01979 -0.01916 -0.02917 -0.02208 -0.01088
|
|
55 10F+1 0.00202 0.03724 0.01843 0.03481 -0.00001
|
|
56 10F-1 0.01102 0.04792 0.02780 0.02205 0.01136
|
|
57 10F+2 0.01535 0.00434 0.01380 0.00594 0.01199
|
|
58 10F-2 -0.00075 -0.01442 -0.00683 -0.00495 -0.00440
|
|
59 10F+3 -0.00879 -0.02010 -0.02207 -0.01733 0.00122
|
|
60 10F-3 0.00261 0.03662 0.02166 0.00476 -0.00101
|
|
61 3 H 1S 0.00649 0.01807 -0.00113 0.02091 -0.08438
|
|
62 2S 0.06725 -3.06642 -1.49557 1.50014 0.15730
|
|
63 3S -0.02842 -0.43727 -0.02672 0.26401 -0.42075
|
|
64 4PX 0.04950 0.02009 -0.04908 -0.02035 -0.02173
|
|
65 4PY -0.01032 0.03131 -0.00802 0.02325 -0.03195
|
|
66 4PZ -0.03012 0.03938 0.03530 -0.05906 -0.07790
|
|
67 5PX -0.72275 0.06224 0.99260 0.13339 0.20890
|
|
68 5PY -0.03282 -0.02510 0.48936 -0.73090 0.39712
|
|
69 5PZ 0.05316 0.86662 0.24362 -0.28571 0.79081
|
|
70 6D 0 0.01228 -0.06996 -0.03820 0.05492 -0.01581
|
|
71 6D+1 0.00679 -0.03332 -0.03313 0.01605 0.00215
|
|
72 6D-1 0.01715 -0.03450 -0.03666 0.05309 -0.01799
|
|
73 6D+2 -0.01216 0.00629 0.00324 -0.02041 0.01149
|
|
74 6D-2 0.01588 0.00632 -0.00169 0.02528 -0.01034
|
|
75 4 H 1S -0.01468 0.00940 -0.01578 0.02455 0.03973
|
|
76 2S 0.69343 -1.61586 -2.30537 0.07476 0.12984
|
|
77 3S 0.12231 -0.15813 -0.42609 -0.12522 0.41226
|
|
78 4PX 0.02387 -0.03775 -0.04356 0.06695 -0.03951
|
|
79 4PY 0.02640 0.01556 -0.04314 0.02169 0.00705
|
|
80 4PZ 0.04620 0.05393 -0.00847 -0.02453 -0.01804
|
|
81 5PX 0.05677 -0.34697 -0.38005 -0.55448 0.66175
|
|
82 5PY -0.54523 0.12789 0.93628 -0.62905 -0.17477
|
|
83 5PZ -0.61281 -0.97846 -0.15632 0.47207 0.26494
|
|
84 6D 0 -0.01564 0.02607 0.02733 -0.00247 -0.02544
|
|
85 6D+1 -0.00892 -0.03566 -0.03227 0.00266 0.00892
|
|
86 6D-1 -0.00106 0.00504 0.00031 -0.01297 -0.01122
|
|
87 6D+2 0.00751 -0.03011 -0.03252 0.00823 0.02845
|
|
88 6D-2 -0.02548 0.02751 0.03708 -0.03242 -0.02058
|
|
89 5 H 1S 0.00649 -0.01807 0.00113 0.02091 -0.08438
|
|
90 2S 0.06725 3.06642 1.49557 1.50014 0.15730
|
|
91 3S -0.02842 0.43727 0.02672 0.26401 -0.42075
|
|
92 4PX -0.04950 0.02009 -0.04908 0.02035 0.02173
|
|
93 4PY 0.01032 0.03131 -0.00802 -0.02325 0.03195
|
|
94 4PZ -0.03012 -0.03938 -0.03530 -0.05906 -0.07790
|
|
95 5PX 0.72275 0.06224 0.99260 -0.13339 -0.20890
|
|
96 5PY 0.03282 -0.02510 0.48936 0.73090 -0.39712
|
|
97 5PZ 0.05316 -0.86662 -0.24362 -0.28571 0.79081
|
|
98 6D 0 0.01228 0.06996 0.03820 0.05492 -0.01581
|
|
99 6D+1 -0.00679 -0.03332 -0.03313 -0.01605 -0.00215
|
|
100 6D-1 -0.01715 -0.03450 -0.03666 -0.05309 0.01799
|
|
101 6D+2 -0.01216 -0.00629 -0.00324 -0.02041 0.01149
|
|
102 6D-2 0.01588 -0.00632 0.00169 0.02528 -0.01034
|
|
103 6 H 1S -0.01468 -0.00940 0.01578 0.02455 0.03973
|
|
104 2S 0.69343 1.61586 2.30537 0.07476 0.12984
|
|
105 3S 0.12231 0.15813 0.42609 -0.12522 0.41226
|
|
106 4PX -0.02387 -0.03775 -0.04356 -0.06695 0.03951
|
|
107 4PY -0.02640 0.01556 -0.04314 -0.02169 -0.00705
|
|
108 4PZ 0.04620 -0.05393 0.00847 -0.02453 -0.01804
|
|
109 5PX -0.05677 -0.34697 -0.38005 0.55448 -0.66175
|
|
110 5PY 0.54523 0.12789 0.93628 0.62905 0.17477
|
|
111 5PZ -0.61281 0.97846 0.15632 0.47207 0.26494
|
|
112 6D 0 -0.01564 -0.02607 -0.02733 -0.00247 -0.02544
|
|
113 6D+1 0.00892 -0.03566 -0.03227 -0.00266 -0.00892
|
|
114 6D-1 0.00106 0.00504 0.00031 0.01297 0.01122
|
|
115 6D+2 0.00751 0.03011 0.03252 0.00823 0.02845
|
|
116 6D-2 -0.02548 -0.02751 -0.03708 -0.03242 -0.02058
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 1.48547 1.51907 1.52414 1.63550 1.64521
|
|
1 1 N 1S 0.01439 0.00504 -0.00402 -0.01113 0.00649
|
|
2 2S -0.41351 -0.08069 0.22353 0.26159 -0.18780
|
|
3 3S -0.20532 -0.04543 0.09556 0.09738 -0.05237
|
|
4 4S 3.11957 -0.78284 -0.87755 2.16139 -1.83952
|
|
5 5PX -0.00580 0.06604 0.05207 -0.06438 0.13423
|
|
6 5PY 0.00839 -0.02241 0.00350 0.04462 -0.01234
|
|
7 5PZ 0.01434 0.01923 0.10973 0.11664 -0.00580
|
|
8 6PX -0.14252 0.52751 0.51411 -0.12401 0.92450
|
|
9 6PY 0.07458 -0.33173 0.05958 0.61426 -0.11319
|
|
10 6PZ 0.10862 0.13285 0.66304 0.63656 0.38410
|
|
11 7PX -0.36748 -0.04007 0.41444 -0.37932 0.93165
|
|
12 7PY -0.69454 0.87492 0.47828 0.25049 -0.51588
|
|
13 7PZ -0.09917 -0.18759 0.37287 0.49523 -0.39000
|
|
14 8D 0 -0.00013 0.01097 0.00064 0.01380 0.00865
|
|
15 8D+1 -0.00362 0.00475 0.00399 0.00002 -0.00175
|
|
16 8D-1 0.00450 0.01142 0.00105 0.00496 0.00522
|
|
17 8D+2 0.01513 -0.00173 -0.00351 0.00425 -0.00977
|
|
18 8D-2 -0.00826 0.00524 -0.00128 0.00406 0.00753
|
|
19 9D 0 -0.11057 -0.15649 -0.17379 -0.25944 0.13084
|
|
20 9D+1 0.60592 0.14442 -0.39497 -0.24985 0.42094
|
|
21 9D-1 0.02866 0.44564 -0.07075 0.58668 0.17116
|
|
22 9D+2 0.14694 0.12389 0.02888 -0.28822 0.00944
|
|
23 9D-2 -0.49309 -0.01858 -0.06350 0.02116 0.77953
|
|
24 10F 0 0.03065 -0.00205 -0.02561 -0.02961 0.00850
|
|
25 10F+1 0.04154 0.01614 -0.01094 -0.00987 0.01091
|
|
26 10F-1 0.01529 0.01752 -0.02699 0.01651 0.02412
|
|
27 10F+2 -0.02328 -0.01139 0.01310 -0.00321 -0.00192
|
|
28 10F-2 0.01835 0.01310 -0.01063 -0.01251 0.01452
|
|
29 10F+3 -0.01803 -0.01016 0.00344 0.01276 -0.01398
|
|
30 10F-3 0.05638 -0.00344 -0.00362 -0.01292 -0.01946
|
|
31 2 N 1S -0.01439 0.00504 0.00402 -0.01113 -0.00649
|
|
32 2S 0.41351 -0.08069 -0.22353 0.26159 0.18780
|
|
33 3S 0.20532 -0.04543 -0.09556 0.09738 0.05237
|
|
34 4S -3.11957 -0.78284 0.87755 2.16139 1.83952
|
|
35 5PX -0.00580 -0.06604 0.05207 0.06438 0.13423
|
|
36 5PY 0.00839 0.02241 0.00350 -0.04462 -0.01234
|
|
37 5PZ -0.01434 0.01923 -0.10973 0.11664 0.00580
|
|
38 6PX -0.14252 -0.52751 0.51411 0.12401 0.92450
|
|
39 6PY 0.07458 0.33173 0.05958 -0.61426 -0.11319
|
|
40 6PZ -0.10862 0.13285 -0.66304 0.63656 -0.38410
|
|
41 7PX -0.36748 0.04007 0.41444 0.37932 0.93165
|
|
42 7PY -0.69454 -0.87492 0.47828 -0.25049 -0.51588
|
|
43 7PZ 0.09917 -0.18759 -0.37287 0.49523 0.39000
|
|
44 8D 0 0.00013 0.01097 -0.00064 0.01380 -0.00865
|
|
45 8D+1 -0.00362 -0.00475 0.00399 -0.00002 -0.00175
|
|
46 8D-1 0.00450 -0.01142 0.00105 -0.00496 0.00522
|
|
47 8D+2 -0.01513 -0.00173 0.00351 0.00425 0.00977
|
|
48 8D-2 0.00826 0.00524 0.00128 0.00406 -0.00753
|
|
49 9D 0 0.11057 -0.15649 0.17379 -0.25944 -0.13084
|
|
50 9D+1 0.60592 -0.14442 -0.39497 0.24985 0.42094
|
|
51 9D-1 0.02866 -0.44564 -0.07075 -0.58668 0.17116
|
|
52 9D+2 -0.14694 0.12389 -0.02888 -0.28822 -0.00944
|
|
53 9D-2 0.49309 -0.01858 0.06350 0.02116 -0.77953
|
|
54 10F 0 -0.03065 -0.00205 0.02561 -0.02961 -0.00850
|
|
55 10F+1 0.04154 -0.01614 -0.01094 0.00987 0.01091
|
|
56 10F-1 0.01529 -0.01752 -0.02699 -0.01651 0.02412
|
|
57 10F+2 0.02328 -0.01139 -0.01310 -0.00321 0.00192
|
|
58 10F-2 -0.01835 0.01310 0.01063 -0.01251 -0.01452
|
|
59 10F+3 -0.01803 0.01016 0.00344 -0.01276 -0.01398
|
|
60 10F-3 0.05638 0.00344 -0.00362 0.01292 -0.01946
|
|
61 3 H 1S -0.01919 0.12247 -0.13094 -0.04874 0.03820
|
|
62 2S -0.59108 -0.04437 -0.38649 -1.50346 -0.23181
|
|
63 3S -0.06109 0.07911 -0.75724 -0.40617 0.04670
|
|
64 4PX 0.00648 0.01041 -0.02326 -0.02536 0.04397
|
|
65 4PY 0.01037 0.06228 -0.04215 0.00331 0.01586
|
|
66 4PZ 0.04112 0.01501 -0.09610 -0.05736 0.02720
|
|
67 5PX -0.01380 -0.03940 0.33306 0.47589 -0.43480
|
|
68 5PY 0.19264 -0.79937 0.45444 -0.01494 0.23038
|
|
69 5PZ 0.06501 0.13940 0.98221 1.13703 0.43909
|
|
70 6D 0 -0.04170 -0.02441 -0.01545 -0.04941 -0.06293
|
|
71 6D+1 0.01447 0.00172 -0.02743 -0.03645 0.01564
|
|
72 6D-1 -0.02941 0.00915 -0.01104 0.00096 -0.03245
|
|
73 6D+2 0.01770 0.01088 -0.01184 -0.01866 0.01912
|
|
74 6D-2 -0.00866 0.00456 0.00137 -0.00465 -0.00010
|
|
75 4 H 1S 0.13039 0.09073 0.10384 -0.11500 0.00589
|
|
76 2S -1.42684 0.50979 0.81685 -0.59121 2.04589
|
|
77 3S 0.23493 0.31164 0.49820 -0.29633 0.57100
|
|
78 4PX -0.10592 -0.05684 -0.02170 0.05867 -0.03446
|
|
79 4PY 0.05401 0.03480 0.01754 -0.02995 -0.02723
|
|
80 4PZ -0.03258 -0.01694 0.01211 0.03627 -0.02698
|
|
81 5PX -0.00137 0.78796 0.82059 -0.42728 1.25870
|
|
82 5PY -0.34346 -0.57665 -0.42726 0.16341 0.14975
|
|
83 5PZ 0.32846 0.25026 -0.13211 -0.40316 0.66855
|
|
84 6D 0 0.05725 -0.02543 -0.04199 -0.03504 -0.03018
|
|
85 6D+1 0.00592 0.01167 -0.00980 -0.02600 0.05526
|
|
86 6D-1 0.01120 0.00312 -0.01278 0.01149 0.00150
|
|
87 6D+2 -0.04102 0.02758 0.04457 -0.00993 0.04866
|
|
88 6D-2 0.01563 -0.02060 -0.03247 -0.01236 -0.00106
|
|
89 5 H 1S 0.01919 0.12247 0.13094 -0.04874 -0.03820
|
|
90 2S 0.59108 -0.04437 0.38649 -1.50346 0.23181
|
|
91 3S 0.06109 0.07911 0.75724 -0.40617 -0.04670
|
|
92 4PX 0.00648 -0.01041 -0.02326 0.02536 0.04397
|
|
93 4PY 0.01037 -0.06228 -0.04215 -0.00331 0.01586
|
|
94 4PZ -0.04112 0.01501 0.09610 -0.05736 -0.02720
|
|
95 5PX -0.01380 0.03940 0.33306 -0.47589 -0.43480
|
|
96 5PY 0.19264 0.79937 0.45444 0.01494 0.23038
|
|
97 5PZ -0.06501 0.13940 -0.98221 1.13703 -0.43909
|
|
98 6D 0 0.04170 -0.02441 0.01545 -0.04941 0.06293
|
|
99 6D+1 0.01447 -0.00172 -0.02743 0.03645 0.01564
|
|
100 6D-1 -0.02941 -0.00915 -0.01104 -0.00096 -0.03245
|
|
101 6D+2 -0.01770 0.01088 0.01184 -0.01866 -0.01912
|
|
102 6D-2 0.00866 0.00456 -0.00137 -0.00465 0.00010
|
|
103 6 H 1S -0.13039 0.09073 -0.10384 -0.11500 -0.00589
|
|
104 2S 1.42684 0.50979 -0.81685 -0.59121 -2.04589
|
|
105 3S -0.23493 0.31164 -0.49820 -0.29633 -0.57100
|
|
106 4PX -0.10592 0.05684 -0.02170 -0.05867 -0.03446
|
|
107 4PY 0.05401 -0.03480 0.01754 0.02995 -0.02723
|
|
108 4PZ 0.03258 -0.01694 -0.01211 0.03627 0.02698
|
|
109 5PX -0.00137 -0.78796 0.82059 0.42728 1.25870
|
|
110 5PY -0.34346 0.57665 -0.42726 -0.16341 0.14975
|
|
111 5PZ -0.32846 0.25026 0.13211 -0.40316 -0.66855
|
|
112 6D 0 -0.05725 -0.02543 0.04199 -0.03504 0.03018
|
|
113 6D+1 0.00592 -0.01167 -0.00980 0.02600 0.05526
|
|
114 6D-1 0.01120 -0.00312 -0.01278 -0.01149 0.00150
|
|
115 6D+2 0.04102 0.02758 -0.04457 -0.00993 -0.04866
|
|
116 6D-2 -0.01563 -0.02060 0.03247 -0.01236 0.00106
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 1.72135 1.78038 1.82736 1.87424 1.95209
|
|
1 1 N 1S -0.00128 -0.03312 0.00485 -0.00256 0.00072
|
|
2 2S -0.06748 0.65792 -0.44389 -0.12405 0.59816
|
|
3 3S -0.01360 0.21822 -0.13207 -0.04800 0.16619
|
|
4 4S -0.24027 3.28927 -0.72143 0.00611 2.43122
|
|
5 5PX -0.07570 -0.08106 0.05283 0.07017 -0.09329
|
|
6 5PY -0.00855 -0.03357 -0.04261 0.00152 0.06913
|
|
7 5PZ -0.07363 0.09682 -0.06363 0.07773 0.07615
|
|
8 6PX -1.21489 -0.27840 -0.12481 1.17677 -0.26043
|
|
9 6PY -0.11650 0.05038 0.31017 -0.00197 0.30265
|
|
10 6PZ -1.16031 0.25439 -0.37003 1.13876 0.37967
|
|
11 7PX -1.46466 -0.16349 0.43058 1.81363 -0.01025
|
|
12 7PY -0.20396 -0.62892 -0.45417 0.12064 0.09003
|
|
13 7PZ -1.24194 0.03076 -0.61486 2.16666 0.41688
|
|
14 8D 0 -0.02008 -0.00109 -0.00438 0.01222 0.00221
|
|
15 8D+1 0.00098 -0.01965 0.00323 0.00102 -0.01065
|
|
16 8D-1 -0.00702 0.00189 0.00071 0.01036 -0.00314
|
|
17 8D+2 0.01218 0.00096 0.00715 -0.00200 -0.00364
|
|
18 8D-2 -0.01547 0.00468 0.00865 0.00148 -0.01283
|
|
19 9D 0 -1.17044 -0.13070 -0.47034 1.35885 0.19432
|
|
20 9D+1 -0.07840 0.77966 0.48400 -0.07035 1.22341
|
|
21 9D-1 -0.34939 -0.21147 -0.24160 0.23711 0.08939
|
|
22 9D+2 0.71420 -0.27812 -0.54703 -0.97499 0.30854
|
|
23 9D-2 -0.03216 -0.02240 -0.50012 0.20876 0.41848
|
|
24 10F 0 -0.03025 -0.00878 0.00394 0.03233 0.01841
|
|
25 10F+1 0.01355 -0.00535 0.01122 -0.02021 0.02493
|
|
26 10F-1 -0.05789 -0.01840 -0.02492 0.06569 0.02220
|
|
27 10F+2 -0.00248 -0.00547 -0.01821 0.00805 -0.01308
|
|
28 10F-2 -0.00417 -0.00654 0.02377 0.00132 0.02857
|
|
29 10F+3 -0.03579 0.01469 -0.00201 0.04441 -0.00542
|
|
30 10F-3 0.03653 -0.00983 0.01391 -0.02762 0.00337
|
|
31 2 N 1S -0.00128 0.03312 0.00485 0.00256 0.00072
|
|
32 2S -0.06748 -0.65792 -0.44389 0.12405 0.59816
|
|
33 3S -0.01360 -0.21822 -0.13207 0.04800 0.16619
|
|
34 4S -0.24027 -3.28927 -0.72143 -0.00611 2.43122
|
|
35 5PX 0.07570 -0.08106 -0.05283 0.07017 0.09329
|
|
36 5PY 0.00855 -0.03357 0.04261 0.00152 -0.06913
|
|
37 5PZ -0.07363 -0.09682 -0.06363 -0.07773 0.07615
|
|
38 6PX 1.21489 -0.27840 0.12481 1.17677 0.26043
|
|
39 6PY 0.11650 0.05038 -0.31017 -0.00197 -0.30265
|
|
40 6PZ -1.16031 -0.25439 -0.37003 -1.13876 0.37967
|
|
41 7PX 1.46466 -0.16349 -0.43058 1.81363 0.01025
|
|
42 7PY 0.20396 -0.62892 0.45417 0.12064 -0.09003
|
|
43 7PZ -1.24194 -0.03076 -0.61486 -2.16666 0.41688
|
|
44 8D 0 -0.02008 0.00109 -0.00438 -0.01222 0.00221
|
|
45 8D+1 -0.00098 -0.01965 -0.00323 0.00102 0.01065
|
|
46 8D-1 0.00702 0.00189 -0.00071 0.01036 0.00314
|
|
47 8D+2 0.01218 -0.00096 0.00715 0.00200 -0.00364
|
|
48 8D-2 -0.01547 -0.00468 0.00865 -0.00148 -0.01283
|
|
49 9D 0 -1.17044 0.13070 -0.47034 -1.35885 0.19432
|
|
50 9D+1 0.07840 0.77966 -0.48400 -0.07035 -1.22341
|
|
51 9D-1 0.34939 -0.21147 0.24160 0.23711 -0.08939
|
|
52 9D+2 0.71420 0.27812 -0.54703 0.97499 0.30854
|
|
53 9D-2 -0.03216 0.02240 -0.50012 -0.20876 0.41848
|
|
54 10F 0 -0.03025 0.00878 0.00394 -0.03233 0.01841
|
|
55 10F+1 -0.01355 -0.00535 -0.01122 -0.02021 -0.02493
|
|
56 10F-1 0.05789 -0.01840 0.02492 0.06569 -0.02220
|
|
57 10F+2 -0.00248 0.00547 -0.01821 -0.00805 -0.01308
|
|
58 10F-2 -0.00417 0.00654 0.02377 -0.00132 0.02857
|
|
59 10F+3 0.03579 0.01469 0.00201 0.04441 0.00542
|
|
60 10F-3 -0.03653 -0.00983 -0.01391 -0.02762 -0.00337
|
|
61 3 H 1S -0.09525 -0.10666 -0.02179 0.06613 0.03184
|
|
62 2S 3.05007 -0.88918 1.13650 -3.24576 -1.98002
|
|
63 3S 0.43714 -0.34648 0.18141 -0.72936 -0.27876
|
|
64 4PX -0.00162 0.00002 0.02814 -0.00093 0.04381
|
|
65 4PY -0.00451 -0.03287 0.02070 0.01167 -0.02350
|
|
66 4PZ -0.06098 -0.07329 0.00967 0.06890 -0.00751
|
|
67 5PX -0.43286 -0.15968 -0.41939 0.42004 -0.39475
|
|
68 5PY -0.72026 0.48834 -0.29029 0.76740 0.58298
|
|
69 5PZ -1.35561 0.80713 -0.41811 1.23330 1.02036
|
|
70 6D 0 0.08399 -0.00238 -0.00543 -0.08298 -0.03335
|
|
71 6D+1 0.06369 0.04030 0.02566 -0.06259 0.02776
|
|
72 6D-1 0.07952 0.00148 -0.00242 -0.08330 -0.03187
|
|
73 6D+2 -0.01887 -0.00557 -0.03589 0.00877 0.03216
|
|
74 6D-2 0.03963 0.00251 -0.00295 -0.04936 0.00508
|
|
75 4 H 1S 0.06890 -0.08865 0.01981 -0.10623 0.01273
|
|
76 2S -2.72436 -1.09807 -0.04237 3.52956 -1.31324
|
|
77 3S -0.38298 -0.32277 0.02056 0.71748 -0.21213
|
|
78 4PX -0.05909 0.06712 -0.04445 0.07632 0.03407
|
|
79 4PY -0.00220 -0.01665 0.03658 -0.00432 -0.03209
|
|
80 4PZ -0.00330 -0.00868 -0.03806 0.00485 -0.03670
|
|
81 5PX -1.25850 -0.96613 -0.23750 1.44019 -0.73701
|
|
82 5PY 0.63968 0.25562 -0.19652 -0.87492 0.59902
|
|
83 5PZ -0.36745 0.26796 0.37869 0.33374 0.28778
|
|
84 6D 0 0.05340 0.00260 0.00105 -0.05456 0.03016
|
|
85 6D+1 -0.05701 0.04076 0.00671 0.06128 0.04416
|
|
86 6D-1 0.03393 -0.00076 0.00232 -0.03001 -0.01525
|
|
87 6D+2 -0.08300 -0.01540 -0.08717 0.06916 0.01355
|
|
88 6D-2 0.07134 -0.01084 0.00211 -0.07922 0.04117
|
|
89 5 H 1S -0.09525 0.10666 -0.02179 -0.06613 0.03184
|
|
90 2S 3.05007 0.88918 1.13650 3.24576 -1.98002
|
|
91 3S 0.43714 0.34648 0.18141 0.72936 -0.27876
|
|
92 4PX 0.00162 0.00002 -0.02814 -0.00093 -0.04381
|
|
93 4PY 0.00451 -0.03287 -0.02070 0.01167 0.02350
|
|
94 4PZ -0.06098 0.07329 0.00967 -0.06890 -0.00751
|
|
95 5PX 0.43286 -0.15968 0.41939 0.42004 0.39475
|
|
96 5PY 0.72026 0.48834 0.29029 0.76740 -0.58298
|
|
97 5PZ -1.35561 -0.80713 -0.41811 -1.23330 1.02036
|
|
98 6D 0 0.08399 0.00238 -0.00543 0.08298 -0.03335
|
|
99 6D+1 -0.06369 0.04030 -0.02566 -0.06259 -0.02776
|
|
100 6D-1 -0.07952 0.00148 0.00242 -0.08330 0.03187
|
|
101 6D+2 -0.01887 0.00557 -0.03589 -0.00877 0.03216
|
|
102 6D-2 0.03963 -0.00251 -0.00295 0.04936 0.00508
|
|
103 6 H 1S 0.06890 0.08865 0.01981 0.10623 0.01273
|
|
104 2S -2.72436 1.09807 -0.04237 -3.52956 -1.31324
|
|
105 3S -0.38298 0.32277 0.02056 -0.71748 -0.21213
|
|
106 4PX 0.05909 0.06712 0.04445 0.07632 -0.03407
|
|
107 4PY 0.00220 -0.01665 -0.03658 -0.00432 0.03209
|
|
108 4PZ -0.00330 0.00868 -0.03806 -0.00485 -0.03670
|
|
109 5PX 1.25850 -0.96613 0.23750 1.44019 0.73701
|
|
110 5PY -0.63968 0.25562 0.19652 -0.87492 -0.59902
|
|
111 5PZ -0.36745 -0.26796 0.37869 -0.33374 0.28778
|
|
112 6D 0 0.05340 -0.00260 0.00105 0.05456 0.03016
|
|
113 6D+1 0.05701 0.04076 -0.00671 0.06128 -0.04416
|
|
114 6D-1 -0.03393 -0.00076 -0.00232 -0.03001 0.01525
|
|
115 6D+2 -0.08300 0.01540 -0.08717 -0.06916 0.01355
|
|
116 6D-2 0.07134 0.01084 0.00211 0.07922 0.04117
|
|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 1.95608 2.12415 2.13175 2.52072 2.69214
|
|
1 1 N 1S 0.03273 0.01706 0.01724 0.00949 0.02738
|
|
2 2S 0.40800 -0.51042 -0.31318 -0.02118 0.42767
|
|
3 3S 0.22253 -0.18566 -0.12482 -0.02864 0.03805
|
|
4 4S -1.41883 -1.66667 -2.30021 -0.10938 5.27372
|
|
5 5PX -0.03557 0.00335 0.02202 -0.20284 -0.02071
|
|
6 5PY 0.17635 -0.07860 -0.07252 -0.02871 -0.14772
|
|
7 5PZ 0.03839 0.01673 0.02535 -0.16589 -0.01280
|
|
8 6PX -0.33701 0.65602 -0.19685 0.60134 -0.23054
|
|
9 6PY 1.07048 0.01099 -0.39953 0.06100 0.25811
|
|
10 6PZ 0.24108 0.32914 -0.62577 0.51588 0.49867
|
|
11 7PX -0.49789 0.68636 0.30249 0.13298 -0.52257
|
|
12 7PY 2.25962 -0.85416 -0.92777 -0.09935 -0.78814
|
|
13 7PZ 0.62404 0.05240 -0.70368 0.01251 1.16669
|
|
14 8D 0 -0.02598 -0.00352 -0.00162 0.06526 0.01717
|
|
15 8D+1 0.00381 0.00308 0.00761 0.00018 0.05970
|
|
16 8D-1 0.01021 0.00401 0.02000 0.02648 0.02208
|
|
17 8D+2 -0.04360 -0.00757 0.01478 -0.04442 0.01392
|
|
18 8D-2 -0.00206 -0.02443 -0.00581 0.04115 -0.01989
|
|
19 9D 0 0.91514 0.10976 -0.24817 -0.01371 -0.05614
|
|
20 9D+1 0.28696 -0.00954 -0.07146 -0.02016 0.09364
|
|
21 9D-1 -0.22691 0.08326 -1.56257 -0.06926 0.38656
|
|
22 9D+2 1.49447 -0.43243 -0.11235 -0.01014 -0.32267
|
|
23 9D-2 -0.05268 1.48424 -0.00065 0.01019 -0.09290
|
|
24 10F 0 0.03974 -0.00268 0.00338 0.03512 0.09466
|
|
25 10F+1 0.02485 0.00239 -0.00033 0.00490 0.09304
|
|
26 10F-1 -0.05622 0.02711 -0.03584 0.14885 0.05286
|
|
27 10F+2 -0.00375 -0.00772 0.00483 0.03749 -0.06130
|
|
28 10F-2 0.01648 0.01370 0.00654 0.01341 0.10970
|
|
29 10F+3 -0.02658 -0.00451 -0.00360 0.04859 -0.07113
|
|
30 10F-3 -0.06266 -0.03988 0.03380 -0.09659 0.04580
|
|
31 2 N 1S -0.03273 0.01706 -0.01724 0.00949 -0.02738
|
|
32 2S -0.40800 -0.51042 0.31318 -0.02118 -0.42767
|
|
33 3S -0.22253 -0.18566 0.12482 -0.02864 -0.03805
|
|
34 4S 1.41883 -1.66667 2.30021 -0.10938 -5.27372
|
|
35 5PX -0.03557 -0.00335 0.02202 0.20284 -0.02071
|
|
36 5PY 0.17635 0.07860 -0.07252 0.02871 -0.14772
|
|
37 5PZ -0.03839 0.01673 -0.02535 -0.16589 0.01280
|
|
38 6PX -0.33701 -0.65602 -0.19685 -0.60134 -0.23054
|
|
39 6PY 1.07048 -0.01099 -0.39953 -0.06100 0.25811
|
|
40 6PZ -0.24108 0.32914 0.62577 0.51588 -0.49867
|
|
41 7PX -0.49789 -0.68636 0.30249 -0.13298 -0.52257
|
|
42 7PY 2.25962 0.85416 -0.92777 0.09935 -0.78814
|
|
43 7PZ -0.62404 0.05240 0.70368 0.01251 -1.16669
|
|
44 8D 0 0.02598 -0.00352 0.00162 0.06526 -0.01717
|
|
45 8D+1 0.00381 -0.00308 0.00761 -0.00018 0.05970
|
|
46 8D-1 0.01021 -0.00401 0.02000 -0.02648 0.02208
|
|
47 8D+2 0.04360 -0.00757 -0.01478 -0.04442 -0.01392
|
|
48 8D-2 0.00206 -0.02443 0.00581 0.04115 0.01989
|
|
49 9D 0 -0.91514 0.10976 0.24817 -0.01371 0.05614
|
|
50 9D+1 0.28696 0.00954 -0.07146 0.02016 0.09364
|
|
51 9D-1 -0.22691 -0.08326 -1.56257 0.06926 0.38656
|
|
52 9D+2 -1.49447 -0.43243 0.11235 -0.01014 0.32267
|
|
53 9D-2 0.05268 1.48424 0.00065 0.01019 0.09290
|
|
54 10F 0 -0.03974 -0.00268 -0.00338 0.03512 -0.09466
|
|
55 10F+1 0.02485 -0.00239 -0.00033 -0.00490 0.09304
|
|
56 10F-1 -0.05622 -0.02711 -0.03584 -0.14885 0.05286
|
|
57 10F+2 0.00375 -0.00772 -0.00483 0.03749 0.06130
|
|
58 10F-2 -0.01648 0.01370 -0.00654 0.01341 -0.10970
|
|
59 10F+3 -0.02658 0.00451 -0.00360 -0.04859 -0.07113
|
|
60 10F-3 -0.06266 0.03988 0.03380 0.09659 0.04580
|
|
61 3 H 1S 0.08743 0.03253 0.01140 0.67398 0.70523
|
|
62 2S -1.18598 -0.20590 2.54689 -1.25364 -3.05964
|
|
63 3S -0.39387 0.06454 0.39108 0.40643 0.06665
|
|
64 4PX 0.00906 0.02584 0.00540 0.00470 0.06762
|
|
65 4PY -0.00657 0.05499 -0.07521 0.02824 0.05204
|
|
66 4PZ 0.00445 0.04536 -0.01385 0.10958 0.05868
|
|
67 5PX 0.17301 -0.14917 -0.50767 0.05486 0.36321
|
|
68 5PY 0.47538 0.06768 0.11007 0.14209 0.14842
|
|
69 5PZ 0.43780 0.23832 -1.32563 0.29370 0.85571
|
|
70 6D 0 0.02755 -0.05756 0.07116 -0.08383 -0.01410
|
|
71 6D+1 0.00635 -0.01646 0.01654 -0.02349 -0.07219
|
|
72 6D-1 -0.05370 -0.03395 0.01103 -0.04749 -0.07673
|
|
73 6D+2 0.02358 -0.00470 0.02353 0.06713 -0.05222
|
|
74 6D-2 0.01060 0.04512 0.01960 -0.05035 0.08942
|
|
75 4 H 1S 0.08278 0.02183 0.13524 -0.60120 0.61899
|
|
76 2S -1.44263 2.31061 0.36963 1.33880 -2.11671
|
|
77 3S -0.35449 0.35594 0.36011 -0.37421 0.01153
|
|
78 4PX -0.01912 -0.00212 -0.04664 0.09349 -0.04650
|
|
79 4PY 0.00835 -0.04605 0.02821 -0.02144 0.04032
|
|
80 4PZ -0.01690 -0.00381 -0.02354 -0.00216 -0.07918
|
|
81 5PX -0.67705 1.34414 0.05653 0.38776 -0.48403
|
|
82 5PY 0.37116 0.23225 -0.05459 -0.04472 0.13064
|
|
83 5PZ -0.10366 0.39492 0.23229 0.08526 -0.25078
|
|
84 6D 0 0.01228 0.00646 0.01893 -0.10497 -0.03763
|
|
85 6D+1 -0.00051 0.01782 -0.01118 0.00579 -0.06724
|
|
86 6D-1 -0.00219 -0.00978 -0.04048 -0.08171 -0.04262
|
|
87 6D+2 -0.00010 0.07696 -0.03822 0.04086 -0.02912
|
|
88 6D-2 0.04241 0.02507 0.00803 -0.04543 0.02938
|
|
89 5 H 1S -0.08743 0.03253 -0.01140 0.67398 -0.70523
|
|
90 2S 1.18598 -0.20590 -2.54689 -1.25364 3.05964
|
|
91 3S 0.39387 0.06454 -0.39108 0.40643 -0.06665
|
|
92 4PX 0.00906 -0.02584 0.00540 -0.00470 0.06762
|
|
93 4PY -0.00657 -0.05499 -0.07521 -0.02824 0.05204
|
|
94 4PZ -0.00445 0.04536 0.01385 0.10958 -0.05868
|
|
95 5PX 0.17301 0.14917 -0.50767 -0.05486 0.36321
|
|
96 5PY 0.47538 -0.06768 0.11007 -0.14209 0.14842
|
|
97 5PZ -0.43780 0.23832 1.32563 0.29370 -0.85571
|
|
98 6D 0 -0.02755 -0.05756 -0.07116 -0.08383 0.01410
|
|
99 6D+1 0.00635 0.01646 0.01654 0.02349 -0.07219
|
|
100 6D-1 -0.05370 0.03395 0.01103 0.04749 -0.07673
|
|
101 6D+2 -0.02358 -0.00470 -0.02353 0.06713 0.05222
|
|
102 6D-2 -0.01060 0.04512 -0.01960 -0.05035 -0.08942
|
|
103 6 H 1S -0.08278 0.02183 -0.13524 -0.60120 -0.61899
|
|
104 2S 1.44263 2.31061 -0.36963 1.33880 2.11671
|
|
105 3S 0.35449 0.35594 -0.36011 -0.37421 -0.01153
|
|
106 4PX -0.01912 0.00212 -0.04664 -0.09349 -0.04650
|
|
107 4PY 0.00835 0.04605 0.02821 0.02144 0.04032
|
|
108 4PZ 0.01690 -0.00381 0.02354 -0.00216 0.07918
|
|
109 5PX -0.67705 -1.34414 0.05653 -0.38776 -0.48403
|
|
110 5PY 0.37116 -0.23225 -0.05459 0.04472 0.13064
|
|
111 5PZ 0.10366 0.39492 -0.23229 0.08526 0.25078
|
|
112 6D 0 -0.01228 0.00646 -0.01893 -0.10497 0.03763
|
|
113 6D+1 -0.00051 -0.01782 -0.01118 -0.00579 -0.06724
|
|
114 6D-1 -0.00219 0.00978 -0.04048 0.08171 -0.04262
|
|
115 6D+2 0.00010 0.07696 0.03822 0.04086 0.02912
|
|
116 6D-2 -0.04241 0.02507 -0.00803 -0.04543 -0.02938
|
|
51 52 53 54 55
|
|
V V V V V
|
|
Eigenvalues -- 2.84868 2.96498 3.26137 3.38683 3.39109
|
|
1 1 N 1S 0.04162 -0.00176 0.00401 0.03740 -0.00042
|
|
2 2S 0.37794 -0.02770 -0.05315 -0.11857 0.04614
|
|
3 3S 0.04647 -0.00551 -0.02134 -0.14919 0.02194
|
|
4 4S 2.66028 -0.19543 -0.94377 0.67778 0.63782
|
|
5 5PX 0.03178 -0.19417 0.18989 -0.19101 0.24365
|
|
6 5PY 0.01568 -0.01900 0.53020 0.01992 0.32719
|
|
7 5PZ 0.01895 -0.15653 -0.32875 0.23405 -0.23199
|
|
8 6PX -0.45531 0.70408 -0.02148 0.17648 -0.45287
|
|
9 6PY 0.48563 0.03404 -0.67516 0.05045 -0.23296
|
|
10 6PZ 0.26568 0.65230 0.33392 -0.38900 0.27886
|
|
11 7PX -0.93552 0.40443 0.46355 -0.32304 -0.03451
|
|
12 7PY 0.17760 0.04404 0.10877 -0.30869 0.22210
|
|
13 7PZ 0.65440 0.46766 -0.23606 0.19043 -0.10625
|
|
14 8D 0 0.00139 0.00390 0.02790 -0.00436 -0.05758
|
|
15 8D+1 0.01409 -0.00044 -0.00166 -0.01663 -0.03272
|
|
16 8D-1 0.01542 0.01409 -0.01967 -0.02422 0.03298
|
|
17 8D+2 0.02481 -0.00476 0.03699 0.00273 -0.08701
|
|
18 8D-2 -0.01003 -0.00451 0.04665 0.02789 -0.02702
|
|
19 9D 0 0.00870 -0.03588 0.05336 0.05151 -0.01453
|
|
20 9D+1 -0.11275 -0.00481 -0.09514 -0.11049 0.22237
|
|
21 9D-1 0.13088 -0.09633 0.01448 -0.11920 0.04160
|
|
22 9D+2 0.08620 -0.00132 -0.00514 0.15456 0.07271
|
|
23 9D-2 -0.18414 0.00985 0.08253 -0.01909 -0.16287
|
|
24 10F 0 0.09549 0.03778 -0.00208 0.04406 0.01301
|
|
25 10F+1 0.12720 -0.00817 0.00051 0.16238 -0.06197
|
|
26 10F-1 0.03762 0.12407 -0.11525 -0.04122 -0.00160
|
|
27 10F+2 -0.07440 0.03522 -0.05561 -0.07813 0.11829
|
|
28 10F-2 0.06266 0.01078 -0.03863 -0.09010 0.10872
|
|
29 10F+3 -0.05639 0.06865 -0.00776 0.11092 -0.02508
|
|
30 10F-3 0.03802 -0.08497 -0.12169 -0.01170 0.02999
|
|
31 2 N 1S 0.04162 0.00176 0.00401 -0.03740 -0.00042
|
|
32 2S 0.37794 0.02770 -0.05315 0.11857 0.04614
|
|
33 3S 0.04647 0.00551 -0.02134 0.14919 0.02194
|
|
34 4S 2.66028 0.19543 -0.94377 -0.67778 0.63782
|
|
35 5PX -0.03178 -0.19417 -0.18989 -0.19101 -0.24365
|
|
36 5PY -0.01568 -0.01900 -0.53020 0.01992 -0.32719
|
|
37 5PZ 0.01895 0.15653 -0.32875 -0.23405 -0.23199
|
|
38 6PX 0.45531 0.70408 0.02148 0.17648 0.45287
|
|
39 6PY -0.48563 0.03404 0.67516 0.05045 0.23296
|
|
40 6PZ 0.26568 -0.65230 0.33392 0.38900 0.27886
|
|
41 7PX 0.93552 0.40443 -0.46355 -0.32304 0.03451
|
|
42 7PY -0.17760 0.04404 -0.10877 -0.30869 -0.22210
|
|
43 7PZ 0.65440 -0.46766 -0.23606 -0.19043 -0.10625
|
|
44 8D 0 0.00139 -0.00390 0.02790 0.00436 -0.05758
|
|
45 8D+1 -0.01409 -0.00044 0.00166 -0.01663 0.03272
|
|
46 8D-1 -0.01542 0.01409 0.01967 -0.02422 -0.03298
|
|
47 8D+2 0.02481 0.00476 0.03699 -0.00273 -0.08701
|
|
48 8D-2 -0.01003 0.00451 0.04665 -0.02789 -0.02702
|
|
49 9D 0 0.00870 0.03588 0.05336 -0.05151 -0.01453
|
|
50 9D+1 0.11275 -0.00481 0.09514 -0.11049 -0.22237
|
|
51 9D-1 -0.13088 -0.09633 -0.01448 -0.11920 -0.04160
|
|
52 9D+2 0.08620 0.00132 -0.00514 -0.15456 0.07271
|
|
53 9D-2 -0.18414 -0.00985 0.08253 0.01909 -0.16287
|
|
54 10F 0 0.09549 -0.03778 -0.00208 -0.04406 0.01301
|
|
55 10F+1 -0.12720 -0.00817 -0.00051 0.16238 0.06197
|
|
56 10F-1 -0.03762 0.12407 0.11525 -0.04122 0.00160
|
|
57 10F+2 -0.07440 -0.03522 -0.05561 0.07813 0.11829
|
|
58 10F-2 0.06266 -0.01078 -0.03863 0.09010 0.10872
|
|
59 10F+3 0.05639 0.06865 0.00776 0.11092 0.02508
|
|
60 10F-3 -0.03802 -0.08497 0.12169 -0.01170 -0.02999
|
|
61 3 H 1S 0.61386 0.65509 -0.05022 0.05362 -0.02983
|
|
62 2S -2.14736 -1.54398 0.38377 0.06300 -0.15070
|
|
63 3S -0.10551 0.13947 0.11446 0.09249 -0.01536
|
|
64 4PX 0.01386 0.03653 -0.04970 0.06009 -0.03443
|
|
65 4PY 0.04981 0.08675 -0.10243 -0.12506 0.04549
|
|
66 4PZ 0.05984 0.12859 0.03323 0.05699 0.03768
|
|
67 5PX 0.32643 0.02993 -0.00079 -0.00793 -0.02355
|
|
68 5PY 0.39428 0.24989 -0.02268 0.07385 0.02207
|
|
69 5PZ 0.48667 0.46850 -0.12348 -0.22895 0.03459
|
|
70 6D 0 -0.02108 -0.07237 0.00738 -0.02361 0.04428
|
|
71 6D+1 -0.02650 -0.00327 0.06028 0.14673 -0.15061
|
|
72 6D-1 -0.03544 0.05498 -0.01105 0.03705 -0.01240
|
|
73 6D+2 -0.16683 0.06520 -0.17018 -0.15100 0.20529
|
|
74 6D-2 0.03031 -0.10806 0.02528 -0.21899 0.26193
|
|
75 4 H 1S 0.71019 -0.63889 -0.17821 0.12805 0.03427
|
|
76 2S -2.57720 1.69557 0.97222 -0.46609 -0.60511
|
|
77 3S 0.00688 -0.09261 0.03203 -0.04456 -0.10125
|
|
78 4PX -0.09140 0.14463 -0.02974 -0.02394 -0.04199
|
|
79 4PY 0.02593 -0.07666 -0.15617 0.01935 0.13828
|
|
80 4PZ -0.01602 0.03663 0.05874 -0.01797 0.03456
|
|
81 5PX -0.68059 0.54049 0.37824 -0.06115 -0.28242
|
|
82 5PY 0.26701 -0.26287 0.05111 0.07144 0.00608
|
|
83 5PZ -0.37685 0.06079 0.05383 -0.08038 -0.03606
|
|
84 6D 0 -0.10061 -0.07250 -0.15055 -0.27098 0.08792
|
|
85 6D+1 -0.03084 0.01303 0.04460 0.19383 -0.06004
|
|
86 6D-1 -0.11306 -0.09868 0.12976 0.20555 -0.30881
|
|
87 6D+2 -0.10358 0.05063 -0.14569 -0.17927 0.06905
|
|
88 6D-2 0.03554 0.05233 -0.08504 0.03011 0.06793
|
|
89 5 H 1S 0.61386 -0.65509 -0.05022 -0.05362 -0.02983
|
|
90 2S -2.14736 1.54398 0.38377 -0.06300 -0.15070
|
|
91 3S -0.10551 -0.13947 0.11446 -0.09249 -0.01536
|
|
92 4PX -0.01386 0.03653 0.04970 0.06009 0.03443
|
|
93 4PY -0.04981 0.08675 0.10243 -0.12506 -0.04549
|
|
94 4PZ 0.05984 -0.12859 0.03323 -0.05699 0.03768
|
|
95 5PX -0.32643 0.02993 0.00079 -0.00793 0.02355
|
|
96 5PY -0.39428 0.24989 0.02268 0.07385 -0.02207
|
|
97 5PZ 0.48667 -0.46850 -0.12348 0.22895 0.03459
|
|
98 6D 0 -0.02108 0.07237 0.00738 0.02361 0.04428
|
|
99 6D+1 0.02650 -0.00327 -0.06028 0.14673 0.15061
|
|
100 6D-1 0.03544 0.05498 0.01105 0.03705 0.01240
|
|
101 6D+2 -0.16683 -0.06520 -0.17018 0.15100 0.20529
|
|
102 6D-2 0.03031 0.10806 0.02528 0.21899 0.26193
|
|
103 6 H 1S 0.71019 0.63889 -0.17821 -0.12805 0.03427
|
|
104 2S -2.57720 -1.69557 0.97222 0.46609 -0.60511
|
|
105 3S 0.00688 0.09261 0.03203 0.04456 -0.10125
|
|
106 4PX 0.09140 0.14463 0.02974 -0.02394 0.04199
|
|
107 4PY -0.02593 -0.07666 0.15617 0.01935 -0.13828
|
|
108 4PZ -0.01602 -0.03663 0.05874 0.01797 0.03456
|
|
109 5PX 0.68059 0.54049 -0.37824 -0.06115 0.28242
|
|
110 5PY -0.26701 -0.26287 -0.05111 0.07144 -0.00608
|
|
111 5PZ -0.37685 -0.06079 0.05383 0.08038 -0.03606
|
|
112 6D 0 -0.10061 0.07250 -0.15055 0.27098 0.08792
|
|
113 6D+1 0.03084 0.01303 -0.04460 0.19383 0.06004
|
|
114 6D-1 0.11306 -0.09868 -0.12976 0.20555 0.30881
|
|
115 6D+2 -0.10358 -0.05063 -0.14569 0.17927 0.06905
|
|
116 6D-2 0.03554 -0.05233 -0.08504 -0.03011 0.06793
|
|
56 57 58 59 60
|
|
V V V V V
|
|
Eigenvalues -- 3.44295 3.46905 3.52032 3.53795 3.54600
|
|
1 1 N 1S 0.02600 0.00088 -0.02207 -0.02453 0.04252
|
|
2 2S -0.11063 -0.10133 0.13363 0.09876 -0.13600
|
|
3 3S -0.08765 -0.02750 0.09475 0.09836 -0.18549
|
|
4 4S -0.34711 -1.09276 2.68529 1.45392 -0.06916
|
|
5 5PX -0.13494 -0.11227 0.34333 0.28680 -0.23258
|
|
6 5PY 0.22099 -0.14858 0.19809 0.00754 0.27669
|
|
7 5PZ 0.05456 0.20500 -0.36196 -0.02948 0.08296
|
|
8 6PX 0.27688 0.14197 -0.62373 -0.66435 0.45680
|
|
9 6PY -0.28313 -0.01442 -0.08615 0.07333 -0.33938
|
|
10 6PZ 0.01105 -0.48023 0.65996 -0.01403 -0.10540
|
|
11 7PX 0.14742 -0.07436 -0.10030 -0.16603 -0.30213
|
|
12 7PY -0.08243 -0.16670 -0.51312 0.10440 0.08499
|
|
13 7PZ 0.01806 -0.27894 0.00854 0.20374 0.07314
|
|
14 8D 0 -0.00166 0.08919 0.03144 0.01072 -0.05883
|
|
15 8D+1 0.07680 0.03573 0.04578 0.04278 -0.03110
|
|
16 8D-1 -0.00029 -0.01484 -0.03944 0.04978 -0.08775
|
|
17 8D+2 0.02638 0.10895 -0.00297 -0.01721 -0.13263
|
|
18 8D-2 0.03152 -0.00803 -0.06460 0.04973 -0.04631
|
|
19 9D 0 0.06303 -0.15610 -0.07953 0.05614 0.01675
|
|
20 9D+1 -0.15934 -0.21489 0.10661 0.06291 0.01741
|
|
21 9D-1 0.23565 -0.09791 0.24925 0.07420 -0.04423
|
|
22 9D+2 -0.06816 -0.06363 0.02968 0.00524 0.04419
|
|
23 9D-2 -0.01103 -0.16069 -0.13679 -0.16185 0.19972
|
|
24 10F 0 -0.03111 0.10553 0.07158 -0.05651 0.08314
|
|
25 10F+1 0.01976 -0.01579 0.00002 0.09943 -0.01774
|
|
26 10F-1 -0.03672 -0.11669 -0.05546 0.03664 -0.02775
|
|
27 10F+2 -0.03129 0.10688 -0.00826 0.02490 -0.07300
|
|
28 10F-2 0.10274 0.01532 0.06024 0.10722 -0.00405
|
|
29 10F+3 -0.03338 0.05140 0.10776 0.12587 0.02947
|
|
30 10F-3 -0.11595 -0.03994 0.00495 0.00007 0.07622
|
|
31 2 N 1S -0.02600 0.00088 0.02207 0.02453 0.04252
|
|
32 2S 0.11063 -0.10133 -0.13363 -0.09876 -0.13600
|
|
33 3S 0.08765 -0.02750 -0.09475 -0.09836 -0.18549
|
|
34 4S 0.34711 -1.09276 -2.68529 -1.45392 -0.06916
|
|
35 5PX -0.13494 0.11227 0.34333 0.28680 0.23258
|
|
36 5PY 0.22099 0.14858 0.19809 0.00754 -0.27669
|
|
37 5PZ -0.05456 0.20500 0.36196 0.02948 0.08296
|
|
38 6PX 0.27688 -0.14197 -0.62373 -0.66435 -0.45680
|
|
39 6PY -0.28313 0.01442 -0.08615 0.07333 0.33938
|
|
40 6PZ -0.01105 -0.48023 -0.65996 0.01403 -0.10540
|
|
41 7PX 0.14742 0.07436 -0.10030 -0.16603 0.30213
|
|
42 7PY -0.08243 0.16670 -0.51312 0.10440 -0.08499
|
|
43 7PZ -0.01806 -0.27894 -0.00854 -0.20374 0.07314
|
|
44 8D 0 0.00166 0.08919 -0.03144 -0.01072 -0.05883
|
|
45 8D+1 0.07680 -0.03573 0.04578 0.04278 0.03110
|
|
46 8D-1 -0.00029 0.01484 -0.03944 0.04978 0.08775
|
|
47 8D+2 -0.02638 0.10895 0.00297 0.01721 -0.13263
|
|
48 8D-2 -0.03152 -0.00803 0.06460 -0.04973 -0.04631
|
|
49 9D 0 -0.06303 -0.15610 0.07953 -0.05614 0.01675
|
|
50 9D+1 -0.15934 0.21489 0.10661 0.06291 -0.01741
|
|
51 9D-1 0.23565 0.09791 0.24925 0.07420 0.04423
|
|
52 9D+2 0.06816 -0.06363 -0.02968 -0.00524 0.04419
|
|
53 9D-2 0.01103 -0.16069 0.13679 0.16185 0.19972
|
|
54 10F 0 0.03111 0.10553 -0.07158 0.05651 0.08314
|
|
55 10F+1 0.01976 0.01579 0.00002 0.09943 0.01774
|
|
56 10F-1 -0.03672 0.11669 -0.05546 0.03664 0.02775
|
|
57 10F+2 0.03129 0.10688 0.00826 -0.02490 -0.07300
|
|
58 10F-2 -0.10274 0.01532 -0.06024 -0.10722 -0.00405
|
|
59 10F+3 -0.03338 -0.05140 0.10776 0.12587 -0.02947
|
|
60 10F-3 -0.11595 0.03994 0.00495 0.00007 -0.07622
|
|
61 3 H 1S -0.17440 -0.15722 -0.01218 -0.13600 0.20476
|
|
62 2S 0.18142 1.20649 -0.83798 -0.26113 -0.22366
|
|
63 3S -0.04652 0.10491 -0.14692 -0.22070 0.09942
|
|
64 4PX 0.06174 -0.00358 -0.06467 0.05496 0.07226
|
|
65 4PY -0.03406 -0.32095 -0.18571 0.05569 -0.05802
|
|
66 4PZ -0.11799 -0.01857 0.08228 -0.18050 0.23354
|
|
67 5PX -0.00599 -0.06267 0.18191 0.04724 -0.03150
|
|
68 5PY -0.02157 -0.03931 0.30842 -0.01969 0.05083
|
|
69 5PZ 0.06306 -0.46162 0.33930 0.18195 -0.17369
|
|
70 6D 0 0.02622 0.00294 -0.14027 -0.07231 0.04202
|
|
71 6D+1 -0.09624 -0.16765 -0.09821 -0.06184 0.04653
|
|
72 6D-1 -0.16531 0.04649 -0.00343 0.10566 0.09509
|
|
73 6D+2 -0.37102 -0.05480 -0.10003 0.23584 0.18969
|
|
74 6D-2 -0.03121 0.29187 0.24633 -0.31297 0.17260
|
|
75 4 H 1S -0.15117 -0.11079 -0.07931 0.21974 0.10986
|
|
76 2S 0.74411 0.37303 -0.84213 -1.17898 0.08100
|
|
77 3S 0.00258 0.03682 -0.08327 -0.01844 0.04284
|
|
78 4PX 0.05752 0.13510 0.12739 -0.07545 0.01045
|
|
79 4PY -0.24842 0.05288 0.16661 0.09154 0.16876
|
|
80 4PZ -0.05590 0.02646 -0.01149 -0.10349 -0.17056
|
|
81 5PX 0.28968 0.00555 -0.44230 -0.46090 0.24084
|
|
82 5PY 0.06369 -0.17843 0.02807 0.00807 -0.12914
|
|
83 5PZ 0.04457 0.00014 -0.11900 -0.10017 0.15590
|
|
84 6D 0 -0.11837 -0.29221 -0.19607 -0.11430 0.02552
|
|
85 6D+1 -0.15798 -0.06518 -0.02778 0.02932 0.13799
|
|
86 6D-1 -0.28465 -0.02169 0.08190 -0.29704 0.35493
|
|
87 6D+2 -0.03958 -0.14197 -0.14710 -0.04752 0.13057
|
|
88 6D-2 0.03542 0.10243 0.17751 0.11423 -0.00388
|
|
89 5 H 1S 0.17440 -0.15722 0.01218 0.13600 0.20476
|
|
90 2S -0.18142 1.20649 0.83798 0.26113 -0.22366
|
|
91 3S 0.04652 0.10491 0.14692 0.22070 0.09942
|
|
92 4PX 0.06174 0.00358 -0.06467 0.05496 -0.07226
|
|
93 4PY -0.03406 0.32095 -0.18571 0.05569 0.05802
|
|
94 4PZ 0.11799 -0.01857 -0.08228 0.18050 0.23354
|
|
95 5PX -0.00599 0.06267 0.18191 0.04724 0.03150
|
|
96 5PY -0.02157 0.03931 0.30842 -0.01969 -0.05083
|
|
97 5PZ -0.06306 -0.46162 -0.33930 -0.18195 -0.17369
|
|
98 6D 0 -0.02622 0.00294 0.14027 0.07231 0.04202
|
|
99 6D+1 -0.09624 0.16765 -0.09821 -0.06184 -0.04653
|
|
100 6D-1 -0.16531 -0.04649 -0.00343 0.10566 -0.09509
|
|
101 6D+2 0.37102 -0.05480 0.10003 -0.23584 0.18969
|
|
102 6D-2 0.03121 0.29187 -0.24633 0.31297 0.17260
|
|
103 6 H 1S 0.15117 -0.11079 0.07931 -0.21974 0.10986
|
|
104 2S -0.74411 0.37303 0.84213 1.17898 0.08100
|
|
105 3S -0.00258 0.03682 0.08327 0.01844 0.04284
|
|
106 4PX 0.05752 -0.13510 0.12739 -0.07545 -0.01045
|
|
107 4PY -0.24842 -0.05288 0.16661 0.09154 -0.16876
|
|
108 4PZ 0.05590 0.02646 0.01149 0.10349 -0.17056
|
|
109 5PX 0.28968 -0.00555 -0.44230 -0.46090 -0.24084
|
|
110 5PY 0.06369 0.17843 0.02807 0.00807 0.12914
|
|
111 5PZ -0.04457 0.00014 0.11900 0.10017 0.15590
|
|
112 6D 0 0.11837 -0.29221 0.19607 0.11430 0.02552
|
|
113 6D+1 -0.15798 0.06518 -0.02778 0.02932 -0.13799
|
|
114 6D-1 -0.28465 0.02169 0.08190 -0.29704 -0.35493
|
|
115 6D+2 0.03958 -0.14197 0.14710 0.04752 0.13057
|
|
116 6D-2 -0.03542 0.10243 -0.17751 -0.11423 -0.00388
|
|
61 62 63 64 65
|
|
V V V V V
|
|
Eigenvalues -- 3.57677 3.62477 3.65526 3.72873 3.74604
|
|
1 1 N 1S -0.04392 -0.03182 0.03092 -0.04664 -0.00399
|
|
2 2S 0.17458 0.14727 -0.15329 0.28897 0.00756
|
|
3 3S 0.19417 0.07181 -0.13938 0.23801 -0.02241
|
|
4 4S 1.30156 4.17093 -1.09767 2.30081 2.23778
|
|
5 5PX 0.09530 0.30326 -0.21734 0.16849 0.06685
|
|
6 5PY -0.23201 0.13699 0.17312 -0.28783 0.09873
|
|
7 5PZ -0.19868 -0.34641 0.03719 -0.40078 -0.12196
|
|
8 6PX -0.23674 -0.53297 0.51428 -0.35796 -0.06985
|
|
9 6PY 0.40944 -0.04661 -0.37960 0.77432 -0.10857
|
|
10 6PZ 0.46458 0.63457 -0.08757 0.93197 0.25185
|
|
11 7PX -0.21743 -0.28562 0.59530 -0.17856 -0.49930
|
|
12 7PY 0.25874 -0.82574 -0.08604 0.05310 -0.76078
|
|
13 7PZ 0.14263 0.64869 0.12511 0.56885 -0.12866
|
|
14 8D 0 -0.02893 -0.00147 -0.08326 0.00116 0.06435
|
|
15 8D+1 0.03051 -0.03554 -0.01006 0.00445 -0.03906
|
|
16 8D-1 -0.02809 -0.02283 -0.02336 -0.02283 0.05177
|
|
17 8D+2 0.09227 0.01334 0.02480 0.05162 -0.01791
|
|
18 8D-2 -0.07862 0.02744 -0.04211 0.00327 0.01336
|
|
19 9D 0 -0.02509 -0.09528 0.15727 0.25341 -0.21041
|
|
20 9D+1 0.06460 0.24999 -0.08881 0.24769 0.15883
|
|
21 9D-1 0.19539 0.01727 0.02881 0.21549 -0.11200
|
|
22 9D+2 0.08254 -0.08316 -0.13917 -0.09408 0.01153
|
|
23 9D-2 -0.15985 -0.03500 0.20043 0.17602 -0.02488
|
|
24 10F 0 -0.05714 0.02847 -0.03572 -0.04581 0.09955
|
|
25 10F+1 -0.05591 0.11201 0.09288 0.08573 -0.07991
|
|
26 10F-1 -0.00036 0.02031 -0.12335 -0.00593 0.07312
|
|
27 10F+2 -0.13152 0.01676 0.12228 0.00345 -0.07978
|
|
28 10F-2 0.06214 -0.02239 -0.01621 0.00919 -0.09998
|
|
29 10F+3 0.02810 -0.03850 0.01707 -0.03279 -0.10826
|
|
30 10F-3 0.04970 0.00146 0.02462 0.13260 -0.07767
|
|
31 2 N 1S -0.04392 0.03182 0.03092 -0.04664 0.00399
|
|
32 2S 0.17458 -0.14727 -0.15329 0.28897 -0.00756
|
|
33 3S 0.19417 -0.07181 -0.13938 0.23801 0.02241
|
|
34 4S 1.30156 -4.17093 -1.09767 2.30081 -2.23778
|
|
35 5PX -0.09530 0.30326 0.21734 -0.16849 0.06685
|
|
36 5PY 0.23201 0.13699 -0.17312 0.28783 0.09873
|
|
37 5PZ -0.19868 0.34641 0.03719 -0.40078 0.12196
|
|
38 6PX 0.23674 -0.53297 -0.51428 0.35796 -0.06985
|
|
39 6PY -0.40944 -0.04661 0.37960 -0.77432 -0.10857
|
|
40 6PZ 0.46458 -0.63457 -0.08757 0.93197 -0.25185
|
|
41 7PX 0.21743 -0.28562 -0.59530 0.17856 -0.49930
|
|
42 7PY -0.25874 -0.82574 0.08604 -0.05310 -0.76078
|
|
43 7PZ 0.14263 -0.64869 0.12511 0.56885 0.12866
|
|
44 8D 0 -0.02893 0.00147 -0.08326 0.00116 -0.06435
|
|
45 8D+1 -0.03051 -0.03554 0.01006 -0.00445 -0.03906
|
|
46 8D-1 0.02809 -0.02283 0.02336 0.02283 0.05177
|
|
47 8D+2 0.09227 -0.01334 0.02480 0.05162 0.01791
|
|
48 8D-2 -0.07862 -0.02744 -0.04211 0.00327 -0.01336
|
|
49 9D 0 -0.02509 0.09528 0.15727 0.25341 0.21041
|
|
50 9D+1 -0.06460 0.24999 0.08881 -0.24769 0.15883
|
|
51 9D-1 -0.19539 0.01727 -0.02881 -0.21549 -0.11200
|
|
52 9D+2 0.08254 0.08316 -0.13917 -0.09408 -0.01153
|
|
53 9D-2 -0.15985 0.03500 0.20043 0.17602 0.02488
|
|
54 10F 0 -0.05714 -0.02847 -0.03572 -0.04581 -0.09955
|
|
55 10F+1 0.05591 0.11201 -0.09288 -0.08573 -0.07991
|
|
56 10F-1 0.00036 0.02031 0.12335 0.00593 0.07312
|
|
57 10F+2 -0.13152 -0.01676 0.12228 0.00345 0.07978
|
|
58 10F-2 0.06214 0.02239 -0.01621 0.00919 0.09998
|
|
59 10F+3 -0.02810 -0.03850 -0.01707 0.03279 -0.10826
|
|
60 10F-3 -0.04970 0.00146 -0.02462 -0.13260 -0.07767
|
|
61 3 H 1S 0.14755 0.19528 0.06644 0.14174 0.02565
|
|
62 2S -0.98063 -1.61742 0.13450 -2.17115 -0.32187
|
|
63 3S -0.04058 -0.13090 0.14058 -0.21683 0.00037
|
|
64 4PX 0.05668 0.16738 0.36392 0.18231 -0.38595
|
|
65 4PY 0.18929 -0.06691 -0.13872 0.03340 0.08346
|
|
66 4PZ 0.02899 0.09412 0.14319 0.00189 -0.06184
|
|
67 5PX 0.11020 0.05438 -0.38098 0.10430 0.35820
|
|
68 5PY -0.03867 0.32348 0.06507 0.43093 0.07737
|
|
69 5PZ 0.38823 0.45421 -0.25340 0.91288 0.20920
|
|
70 6D 0 0.04524 -0.13276 0.12567 -0.18608 -0.19356
|
|
71 6D+1 -0.01909 0.25558 -0.00661 -0.12943 0.16199
|
|
72 6D-1 -0.13724 -0.05615 0.04088 0.14320 -0.00838
|
|
73 6D+2 -0.25450 -0.23039 -0.21395 0.23743 0.11851
|
|
74 6D-2 0.32395 -0.17996 -0.13304 -0.05431 0.02599
|
|
75 4 H 1S -0.15603 0.12738 -0.11748 0.10395 0.14643
|
|
76 2S -0.56881 -1.40774 1.30534 -0.95874 -0.93204
|
|
77 3S -0.28544 -0.09432 0.07923 -0.19941 -0.04072
|
|
78 4PX 0.25728 -0.11995 0.10913 0.03701 -0.20687
|
|
79 4PY 0.07430 -0.05901 0.07003 0.03866 -0.33270
|
|
80 4PZ 0.07676 0.13846 0.35313 0.12846 -0.24823
|
|
81 5PX -0.50075 -0.41532 0.43276 -0.42549 -0.02498
|
|
82 5PY 0.00381 0.24856 -0.18234 0.17167 0.41791
|
|
83 5PZ -0.16065 -0.29513 -0.16769 -0.24242 0.18969
|
|
84 6D 0 0.19829 0.30542 0.17749 -0.05683 -0.16699
|
|
85 6D+1 -0.13139 0.07333 0.05176 0.25545 0.03538
|
|
86 6D-1 0.15576 -0.05022 -0.09858 0.14014 -0.04435
|
|
87 6D+2 -0.03230 0.02477 0.11048 -0.21899 -0.04489
|
|
88 6D-2 -0.02193 -0.10967 0.02546 0.13655 -0.05529
|
|
89 5 H 1S 0.14755 -0.19528 0.06644 0.14174 -0.02565
|
|
90 2S -0.98063 1.61742 0.13450 -2.17115 0.32187
|
|
91 3S -0.04058 0.13090 0.14058 -0.21683 -0.00037
|
|
92 4PX -0.05668 0.16738 -0.36392 -0.18231 -0.38595
|
|
93 4PY -0.18929 -0.06691 0.13872 -0.03340 0.08346
|
|
94 4PZ 0.02899 -0.09412 0.14319 0.00189 0.06184
|
|
95 5PX -0.11020 0.05438 0.38098 -0.10430 0.35820
|
|
96 5PY 0.03867 0.32348 -0.06507 -0.43093 0.07737
|
|
97 5PZ 0.38823 -0.45421 -0.25340 0.91288 -0.20920
|
|
98 6D 0 0.04524 0.13276 0.12567 -0.18608 0.19356
|
|
99 6D+1 0.01909 0.25558 0.00661 0.12943 0.16199
|
|
100 6D-1 0.13724 -0.05615 -0.04088 -0.14320 -0.00838
|
|
101 6D+2 -0.25450 0.23039 -0.21395 0.23743 -0.11851
|
|
102 6D-2 0.32395 0.17996 -0.13304 -0.05431 -0.02599
|
|
103 6 H 1S -0.15603 -0.12738 -0.11748 0.10395 -0.14643
|
|
104 2S -0.56881 1.40774 1.30534 -0.95874 0.93204
|
|
105 3S -0.28544 0.09432 0.07923 -0.19941 0.04072
|
|
106 4PX -0.25728 -0.11995 -0.10913 -0.03701 -0.20687
|
|
107 4PY -0.07430 -0.05901 -0.07003 -0.03866 -0.33270
|
|
108 4PZ 0.07676 -0.13846 0.35313 0.12846 0.24823
|
|
109 5PX 0.50075 -0.41532 -0.43276 0.42549 -0.02498
|
|
110 5PY -0.00381 0.24856 0.18234 -0.17167 0.41791
|
|
111 5PZ -0.16065 0.29513 -0.16769 -0.24242 -0.18969
|
|
112 6D 0 0.19829 -0.30542 0.17749 -0.05683 0.16699
|
|
113 6D+1 0.13139 0.07333 -0.05176 -0.25545 0.03538
|
|
114 6D-1 -0.15576 -0.05022 0.09858 -0.14014 -0.04435
|
|
115 6D+2 -0.03230 -0.02477 0.11048 -0.21899 0.04489
|
|
116 6D-2 -0.02193 0.10967 0.02546 0.13655 0.05529
|
|
66 67 68 69 70
|
|
V V V V V
|
|
Eigenvalues -- 3.79134 3.84060 3.84532 3.85358 3.89393
|
|
1 1 N 1S -0.00326 0.00871 -0.01235 -0.02473 0.00726
|
|
2 2S -0.07174 -0.02497 0.02960 0.09335 -0.07340
|
|
3 3S -0.06198 -0.03244 0.04235 0.09323 -0.08390
|
|
4 4S 1.44827 -0.32102 0.22879 1.51390 2.08217
|
|
5 5PX -0.02684 0.39089 0.41895 0.20400 0.19309
|
|
6 5PY 0.09302 0.07165 0.09933 -0.23064 -0.05071
|
|
7 5PZ -0.07588 0.40628 0.32237 -0.15941 0.18457
|
|
8 6PX 0.13209 -1.04766 -1.10029 -0.56314 -0.67443
|
|
9 6PY -0.17529 -0.14424 -0.23972 0.64295 0.22613
|
|
10 6PZ 0.22111 -1.07016 -0.97952 0.27452 -0.45152
|
|
11 7PX 0.22231 -0.07004 -0.39176 -0.56443 -0.61263
|
|
12 7PY -0.52519 -0.10830 -0.24377 -0.28320 -0.09278
|
|
13 7PZ 0.65121 -0.29148 -0.55491 0.07565 0.49344
|
|
14 8D 0 -0.02407 -0.17649 -0.18093 0.02489 -0.07609
|
|
15 8D+1 -0.05732 -0.00785 0.03263 -0.02680 -0.09220
|
|
16 8D-1 0.01886 -0.09380 -0.09378 0.01402 0.00698
|
|
17 8D+2 0.03092 0.10691 0.12037 0.05173 0.03662
|
|
18 8D-2 -0.02744 -0.09112 -0.05333 -0.02250 -0.03833
|
|
19 9D 0 0.23707 -0.08849 -0.08550 -0.17441 0.04743
|
|
20 9D+1 0.09834 0.00372 0.02016 0.24197 0.08328
|
|
21 9D-1 0.08416 -0.10416 -0.18655 -0.03404 0.05761
|
|
22 9D+2 -0.32049 0.03314 -0.05585 -0.02441 0.18616
|
|
23 9D-2 0.05585 -0.00389 -0.11506 0.09839 -0.21626
|
|
24 10F 0 -0.08903 -0.00996 0.02788 0.23609 -0.02111
|
|
25 10F+1 0.10764 -0.01871 0.00165 -0.08622 -0.02678
|
|
26 10F-1 0.01007 0.06498 0.03454 -0.04856 0.02086
|
|
27 10F+2 0.11376 -0.00243 -0.02782 0.11682 -0.01198
|
|
28 10F-2 -0.08217 -0.02738 0.07393 -0.05841 -0.16380
|
|
29 10F+3 -0.18177 -0.01164 -0.05664 -0.03033 0.08143
|
|
30 10F-3 -0.04839 -0.07053 -0.06396 0.05909 0.04412
|
|
31 2 N 1S 0.00326 0.00871 0.01235 -0.02473 -0.00726
|
|
32 2S 0.07174 -0.02497 -0.02960 0.09335 0.07340
|
|
33 3S 0.06198 -0.03244 -0.04235 0.09323 0.08390
|
|
34 4S -1.44827 -0.32102 -0.22879 1.51390 -2.08217
|
|
35 5PX -0.02684 -0.39089 0.41895 -0.20400 0.19309
|
|
36 5PY 0.09302 -0.07165 0.09933 0.23064 -0.05071
|
|
37 5PZ 0.07588 0.40628 -0.32237 -0.15941 -0.18457
|
|
38 6PX 0.13209 1.04766 -1.10029 0.56314 -0.67443
|
|
39 6PY -0.17529 0.14424 -0.23972 -0.64295 0.22613
|
|
40 6PZ -0.22111 -1.07016 0.97952 0.27452 0.45152
|
|
41 7PX 0.22231 0.07004 -0.39176 0.56443 -0.61263
|
|
42 7PY -0.52519 0.10830 -0.24377 0.28320 -0.09278
|
|
43 7PZ -0.65121 -0.29148 0.55491 0.07565 -0.49344
|
|
44 8D 0 0.02407 -0.17649 0.18093 0.02489 0.07609
|
|
45 8D+1 -0.05732 0.00785 0.03263 0.02680 -0.09220
|
|
46 8D-1 0.01886 0.09380 -0.09378 -0.01402 0.00698
|
|
47 8D+2 -0.03092 0.10691 -0.12037 0.05173 -0.03662
|
|
48 8D-2 0.02744 -0.09112 0.05333 -0.02250 0.03833
|
|
49 9D 0 -0.23707 -0.08849 0.08550 -0.17441 -0.04743
|
|
50 9D+1 0.09834 -0.00372 0.02016 -0.24197 0.08328
|
|
51 9D-1 0.08416 0.10416 -0.18655 0.03404 0.05761
|
|
52 9D+2 0.32049 0.03314 0.05585 -0.02441 -0.18616
|
|
53 9D-2 -0.05585 -0.00389 0.11506 0.09839 0.21626
|
|
54 10F 0 0.08903 -0.00996 -0.02788 0.23609 0.02111
|
|
55 10F+1 0.10764 0.01871 0.00165 0.08622 -0.02678
|
|
56 10F-1 0.01007 -0.06498 0.03454 0.04856 0.02086
|
|
57 10F+2 -0.11376 -0.00243 0.02782 0.11682 0.01198
|
|
58 10F-2 0.08217 -0.02738 -0.07393 -0.05841 0.16380
|
|
59 10F+3 -0.18177 0.01164 -0.05664 0.03033 0.08143
|
|
60 10F-3 -0.04839 0.07053 -0.06396 -0.05909 0.04412
|
|
61 3 H 1S 0.02695 0.03374 -0.08081 0.13718 0.09620
|
|
62 2S -0.86147 1.16726 1.36184 -0.78944 -0.35240
|
|
63 3S -0.09461 0.31219 0.35231 -0.00483 0.08317
|
|
64 4PX 0.12642 -0.02850 0.16100 -0.25198 -0.44690
|
|
65 4PY 0.01610 0.19506 0.12202 -0.37215 0.15423
|
|
66 4PZ 0.03379 0.33494 0.27451 0.25516 0.24199
|
|
67 5PX -0.05544 -0.15416 -0.22344 0.24221 0.36962
|
|
68 5PY 0.14557 -0.44826 -0.38274 0.47682 -0.18301
|
|
69 5PZ 0.20511 -1.01613 -0.99435 0.12421 -0.38457
|
|
70 6D 0 0.01134 0.14656 0.18060 -0.05060 0.20943
|
|
71 6D+1 -0.18000 0.00663 0.03431 0.13699 0.00698
|
|
72 6D-1 0.09399 0.23637 0.08594 0.02089 -0.00517
|
|
73 6D+2 0.14036 0.05743 0.11604 -0.03629 -0.16683
|
|
74 6D-2 0.18129 -0.03632 0.00316 -0.12842 -0.03632
|
|
75 4 H 1S 0.07990 -0.05096 0.05490 0.13182 0.14236
|
|
76 2S 0.23676 -0.75406 -1.28233 -1.37787 -1.60192
|
|
77 3S 0.11079 -0.25439 -0.32547 -0.19466 -0.22415
|
|
78 4PX -0.16534 0.29612 0.31493 0.07156 0.07156
|
|
79 4PY -0.23717 -0.23550 -0.28889 0.08780 0.23737
|
|
80 4PZ 0.45485 0.01161 -0.17303 -0.10112 0.30982
|
|
81 5PX 0.26095 -0.87302 -1.06026 -0.62474 -0.68848
|
|
82 5PY 0.12745 0.41677 0.47566 0.23094 0.04510
|
|
83 5PZ -0.30163 -0.07625 0.02728 -0.02290 -0.39596
|
|
84 6D 0 -0.18713 0.03745 0.12063 0.30486 -0.04890
|
|
85 6D+1 0.16961 0.01638 0.05995 0.00215 -0.10154
|
|
86 6D-1 -0.04807 -0.01396 0.09120 -0.04219 -0.27878
|
|
87 6D+2 -0.10312 -0.18442 -0.22871 -0.03521 -0.14676
|
|
88 6D-2 0.05921 0.17356 0.06491 -0.12392 -0.04939
|
|
89 5 H 1S -0.02695 0.03374 0.08081 0.13718 -0.09620
|
|
90 2S 0.86147 1.16726 -1.36184 -0.78944 0.35240
|
|
91 3S 0.09461 0.31219 -0.35231 -0.00483 -0.08317
|
|
92 4PX 0.12642 0.02850 0.16100 0.25198 -0.44690
|
|
93 4PY 0.01610 -0.19506 0.12202 0.37215 0.15423
|
|
94 4PZ -0.03379 0.33494 -0.27451 0.25516 -0.24199
|
|
95 5PX -0.05544 0.15416 -0.22344 -0.24221 0.36962
|
|
96 5PY 0.14557 0.44826 -0.38274 -0.47682 -0.18301
|
|
97 5PZ -0.20511 -1.01613 0.99435 0.12421 0.38457
|
|
98 6D 0 -0.01134 0.14656 -0.18060 -0.05060 -0.20943
|
|
99 6D+1 -0.18000 -0.00663 0.03431 -0.13699 0.00698
|
|
100 6D-1 0.09399 -0.23637 0.08594 -0.02089 -0.00517
|
|
101 6D+2 -0.14036 0.05743 -0.11604 -0.03629 0.16683
|
|
102 6D-2 -0.18129 -0.03632 -0.00316 -0.12842 0.03632
|
|
103 6 H 1S -0.07990 -0.05096 -0.05490 0.13182 -0.14236
|
|
104 2S -0.23676 -0.75406 1.28233 -1.37787 1.60192
|
|
105 3S -0.11079 -0.25439 0.32547 -0.19466 0.22415
|
|
106 4PX -0.16534 -0.29612 0.31493 -0.07156 0.07156
|
|
107 4PY -0.23717 0.23550 -0.28889 -0.08780 0.23737
|
|
108 4PZ -0.45485 0.01161 0.17303 -0.10112 -0.30982
|
|
109 5PX 0.26095 0.87302 -1.06026 0.62474 -0.68848
|
|
110 5PY 0.12745 -0.41677 0.47566 -0.23094 0.04510
|
|
111 5PZ 0.30163 -0.07625 -0.02728 -0.02290 0.39596
|
|
112 6D 0 0.18713 0.03745 -0.12063 0.30486 0.04890
|
|
113 6D+1 0.16961 -0.01638 0.05995 -0.00215 -0.10154
|
|
114 6D-1 -0.04807 0.01396 0.09120 0.04219 -0.27878
|
|
115 6D+2 0.10312 -0.18442 0.22871 -0.03521 0.14676
|
|
116 6D-2 -0.05921 0.17356 -0.06491 -0.12392 0.04939
|
|
71 72 73 74 75
|
|
V V V V V
|
|
Eigenvalues -- 3.97511 4.04003 4.06954 4.13281 4.16350
|
|
1 1 N 1S 0.01738 0.03895 0.00705 0.04560 0.00594
|
|
2 2S -0.18067 0.27364 -0.02173 0.21760 0.28810
|
|
3 3S -0.14488 0.11918 0.00878 0.08930 0.16060
|
|
4 4S 0.12124 1.23063 -0.03645 0.67301 1.18172
|
|
5 5PX -0.06666 -0.07258 0.23633 -0.04469 0.06148
|
|
6 5PY -0.05456 -0.08046 0.07616 0.20127 0.08388
|
|
7 5PZ 0.00122 -0.14338 0.25312 -0.08109 0.09332
|
|
8 6PX 0.18619 0.22380 -0.61703 -0.22383 -0.46315
|
|
9 6PY 0.13628 0.18735 0.11989 -0.00274 0.06522
|
|
10 6PZ 0.12920 0.50451 -0.77417 0.31109 0.05230
|
|
11 7PX -0.29088 0.13901 0.07853 -0.32557 -0.54059
|
|
12 7PY 0.07221 -0.08374 0.03448 0.08372 0.23424
|
|
13 7PZ 0.27086 0.48960 -0.17307 0.01786 0.32891
|
|
14 8D 0 0.03100 0.04234 0.05082 -0.02505 -0.10412
|
|
15 8D+1 -0.00802 0.13876 0.06256 0.15575 0.05504
|
|
16 8D-1 0.00164 0.07914 0.10496 0.04191 0.00158
|
|
17 8D+2 0.02613 0.16402 -0.00359 -0.08616 -0.11679
|
|
18 8D-2 -0.00911 -0.10911 0.04981 -0.11113 0.08773
|
|
19 9D 0 -0.07114 0.11351 -0.42900 -0.17508 0.27280
|
|
20 9D+1 -0.25250 -0.22281 -0.06665 -0.35197 -0.19998
|
|
21 9D-1 0.10063 0.04539 -0.31172 0.17452 -0.12672
|
|
22 9D+2 -0.15899 -0.50988 -0.01503 0.07814 0.19028
|
|
23 9D-2 -0.04945 0.05639 -0.40652 0.33781 -0.39678
|
|
24 10F 0 -0.07943 0.03447 0.04126 0.13956 0.03435
|
|
25 10F+1 -0.07838 0.03079 0.07322 0.06757 0.11530
|
|
26 10F-1 0.01831 0.10400 0.14936 0.02144 0.17335
|
|
27 10F+2 0.09217 -0.03800 0.20931 -0.08440 -0.06673
|
|
28 10F-2 -0.15034 -0.09777 0.02413 -0.04902 -0.03909
|
|
29 10F+3 -0.00226 -0.13063 -0.04079 -0.03250 0.00039
|
|
30 10F-3 -0.04511 0.15146 -0.06279 0.18422 0.18091
|
|
31 2 N 1S 0.01738 -0.03895 0.00705 0.04560 0.00594
|
|
32 2S -0.18067 -0.27364 -0.02173 0.21760 0.28810
|
|
33 3S -0.14488 -0.11918 0.00878 0.08930 0.16060
|
|
34 4S 0.12124 -1.23063 -0.03645 0.67301 1.18172
|
|
35 5PX 0.06666 -0.07258 -0.23633 0.04469 -0.06148
|
|
36 5PY 0.05456 -0.08046 -0.07616 -0.20127 -0.08388
|
|
37 5PZ 0.00122 0.14338 0.25312 -0.08109 0.09332
|
|
38 6PX -0.18619 0.22380 0.61703 0.22383 0.46315
|
|
39 6PY -0.13628 0.18735 -0.11989 0.00274 -0.06522
|
|
40 6PZ 0.12920 -0.50451 -0.77417 0.31109 0.05230
|
|
41 7PX 0.29088 0.13901 -0.07853 0.32557 0.54059
|
|
42 7PY -0.07221 -0.08374 -0.03448 -0.08372 -0.23424
|
|
43 7PZ 0.27086 -0.48960 -0.17307 0.01786 0.32891
|
|
44 8D 0 0.03100 -0.04234 0.05082 -0.02505 -0.10412
|
|
45 8D+1 0.00802 0.13876 -0.06256 -0.15575 -0.05504
|
|
46 8D-1 -0.00164 0.07914 -0.10496 -0.04191 -0.00158
|
|
47 8D+2 0.02613 -0.16402 -0.00359 -0.08616 -0.11679
|
|
48 8D-2 -0.00911 0.10911 0.04981 -0.11113 0.08773
|
|
49 9D 0 -0.07114 -0.11351 -0.42900 -0.17508 0.27280
|
|
50 9D+1 0.25250 -0.22281 0.06665 0.35197 0.19998
|
|
51 9D-1 -0.10063 0.04539 0.31172 -0.17452 0.12672
|
|
52 9D+2 -0.15899 0.50988 -0.01503 0.07814 0.19028
|
|
53 9D-2 -0.04945 -0.05639 -0.40652 0.33781 -0.39678
|
|
54 10F 0 -0.07943 -0.03447 0.04126 0.13956 0.03435
|
|
55 10F+1 0.07838 0.03079 -0.07322 -0.06757 -0.11530
|
|
56 10F-1 -0.01831 0.10400 -0.14936 -0.02144 -0.17335
|
|
57 10F+2 0.09217 0.03800 0.20931 -0.08440 -0.06673
|
|
58 10F-2 -0.15034 0.09777 0.02413 -0.04902 -0.03909
|
|
59 10F+3 0.00226 -0.13063 0.04079 0.03250 -0.00039
|
|
60 10F-3 0.04511 0.15146 0.06279 -0.18422 -0.18091
|
|
61 3 H 1S 0.14838 0.00444 0.06341 0.00489 -0.02711
|
|
62 2S -0.32628 -0.98348 0.93467 -0.27946 -0.47994
|
|
63 3S -0.00969 -0.29546 -0.04167 -0.09334 -0.15458
|
|
64 4PX -0.40596 -0.13061 0.32364 -0.09176 -0.19157
|
|
65 4PY 0.16609 -0.05737 0.01930 0.05011 -0.25399
|
|
66 4PZ 0.04766 -0.30414 -0.33055 -0.28571 0.06187
|
|
67 5PX 0.43932 0.34693 -0.40073 0.23208 0.43702
|
|
68 5PY -0.16551 0.17182 -0.22541 -0.06474 0.46766
|
|
69 5PZ -0.00539 0.72167 -0.22688 0.43664 -0.00746
|
|
70 6D 0 0.01972 -0.19837 -0.12895 -0.32125 0.20913
|
|
71 6D+1 -0.23035 -0.22490 0.10534 -0.06921 -0.29948
|
|
72 6D-1 0.24803 0.04045 0.11491 0.16228 -0.36503
|
|
73 6D+2 -0.04951 -0.01055 0.00859 -0.06861 0.07732
|
|
74 6D-2 0.02582 -0.15769 0.16033 -0.15782 -0.16671
|
|
75 4 H 1S 0.14735 0.03138 -0.00953 -0.02733 0.00039
|
|
76 2S 0.03032 0.31645 -0.77828 -0.33265 -1.03642
|
|
77 3S 0.09598 -0.10134 -0.00412 -0.21557 -0.13892
|
|
78 4PX -0.14473 0.47884 -0.00855 0.25286 0.10915
|
|
79 4PY 0.03487 0.04465 0.17918 -0.13610 0.26398
|
|
80 4PZ 0.50878 0.02254 0.06652 0.02927 0.13297
|
|
81 5PX 0.34546 -0.25605 -0.55489 -0.31120 -0.57582
|
|
82 5PY -0.16342 -0.18725 -0.15466 0.32301 -0.20269
|
|
83 5PZ -0.47184 -0.07945 -0.20378 -0.26746 -0.33159
|
|
84 6D 0 -0.11758 0.09066 0.15002 0.09397 -0.00630
|
|
85 6D+1 -0.16480 0.02435 -0.07842 -0.34231 -0.09900
|
|
86 6D-1 0.17897 0.01283 0.17960 0.06595 0.08646
|
|
87 6D+2 0.17161 -0.25304 -0.18139 0.01289 -0.32813
|
|
88 6D-2 -0.17436 -0.18193 -0.32868 0.28185 -0.08691
|
|
89 5 H 1S 0.14838 -0.00444 0.06341 0.00489 -0.02711
|
|
90 2S -0.32628 0.98348 0.93467 -0.27946 -0.47994
|
|
91 3S -0.00969 0.29546 -0.04167 -0.09334 -0.15458
|
|
92 4PX 0.40596 -0.13061 -0.32364 0.09176 0.19157
|
|
93 4PY -0.16609 -0.05737 -0.01930 -0.05011 0.25399
|
|
94 4PZ 0.04766 0.30414 -0.33055 -0.28571 0.06187
|
|
95 5PX -0.43932 0.34693 0.40073 -0.23208 -0.43702
|
|
96 5PY 0.16551 0.17182 0.22541 0.06474 -0.46766
|
|
97 5PZ -0.00539 -0.72167 -0.22688 0.43664 -0.00746
|
|
98 6D 0 0.01972 0.19837 -0.12895 -0.32125 0.20913
|
|
99 6D+1 0.23035 -0.22490 -0.10534 0.06921 0.29948
|
|
100 6D-1 -0.24803 0.04045 -0.11491 -0.16228 0.36503
|
|
101 6D+2 -0.04951 0.01055 0.00859 -0.06861 0.07732
|
|
102 6D-2 0.02582 0.15769 0.16033 -0.15782 -0.16671
|
|
103 6 H 1S 0.14735 -0.03138 -0.00953 -0.02733 0.00039
|
|
104 2S 0.03032 -0.31645 -0.77828 -0.33265 -1.03642
|
|
105 3S 0.09598 0.10134 -0.00412 -0.21557 -0.13892
|
|
106 4PX 0.14473 0.47884 0.00855 -0.25286 -0.10915
|
|
107 4PY -0.03487 0.04465 -0.17918 0.13610 -0.26398
|
|
108 4PZ 0.50878 -0.02254 0.06652 0.02927 0.13297
|
|
109 5PX -0.34546 -0.25605 0.55489 0.31120 0.57582
|
|
110 5PY 0.16342 -0.18725 0.15466 -0.32301 0.20269
|
|
111 5PZ -0.47184 0.07945 -0.20378 -0.26746 -0.33159
|
|
112 6D 0 -0.11758 -0.09066 0.15002 0.09397 -0.00630
|
|
113 6D+1 0.16480 0.02435 0.07842 0.34231 0.09900
|
|
114 6D-1 -0.17897 0.01283 -0.17960 -0.06595 -0.08646
|
|
115 6D+2 0.17161 0.25304 -0.18139 0.01289 -0.32813
|
|
116 6D-2 -0.17436 0.18193 -0.32868 0.28185 -0.08691
|
|
76 77 78 79 80
|
|
V V V V V
|
|
Eigenvalues -- 4.17473 4.21257 4.25853 4.27614 4.33018
|
|
1 1 N 1S 0.00960 -0.03501 0.02853 -0.03315 0.07096
|
|
2 2S -0.10135 -0.22977 0.17451 0.20045 -0.06269
|
|
3 3S -0.07952 -0.09011 0.10412 0.17109 -0.16117
|
|
4 4S 1.28425 -0.52238 -0.70367 1.50486 -0.04106
|
|
5 5PX 0.08084 -0.27103 0.05704 0.09042 -0.12650
|
|
6 5PY 0.10554 0.16597 -0.26970 -0.09775 -0.01613
|
|
7 5PZ 0.03246 -0.12028 0.03950 0.02017 -0.11688
|
|
8 6PX -0.42533 0.80427 -0.23956 -0.38000 0.94930
|
|
9 6PY -0.49106 -0.41773 0.42620 0.27644 0.16211
|
|
10 6PZ -0.14136 0.21236 -0.15258 0.25264 0.85407
|
|
11 7PX -0.40614 0.48438 0.02472 0.02587 0.54226
|
|
12 7PY -0.70992 -0.47165 -0.01052 -0.48349 -0.18885
|
|
13 7PZ -0.04935 -0.29893 -0.23570 0.44444 0.40963
|
|
14 8D 0 0.04884 -0.04338 -0.02548 -0.05877 -0.04526
|
|
15 8D+1 0.14090 -0.04820 -0.00959 -0.06999 0.14151
|
|
16 8D-1 0.01041 -0.03252 0.16796 0.02594 -0.03013
|
|
17 8D+2 0.05074 -0.00050 -0.03243 -0.17501 0.16943
|
|
18 8D-2 0.07882 -0.03111 -0.04208 -0.07619 -0.06048
|
|
19 9D 0 -0.40063 0.24850 0.23388 0.11629 0.39591
|
|
20 9D+1 -0.51789 0.13928 0.34274 0.50835 -0.39820
|
|
21 9D-1 0.00156 0.28564 -0.44231 -0.01212 0.19298
|
|
22 9D+2 -0.28277 -0.56642 0.62714 0.40783 -0.73077
|
|
23 9D-2 -0.18660 0.13600 0.05269 0.16638 -0.00019
|
|
24 10F 0 0.07577 0.08234 0.08613 0.07443 0.02752
|
|
25 10F+1 0.01381 -0.10136 0.06196 0.12206 0.05966
|
|
26 10F-1 -0.08265 -0.14566 -0.01648 0.25255 0.04006
|
|
27 10F+2 0.04836 0.02097 0.00107 0.08067 -0.06215
|
|
28 10F-2 -0.00719 0.01867 -0.16721 -0.05491 -0.00587
|
|
29 10F+3 0.04831 -0.09153 -0.00087 -0.10979 -0.01584
|
|
30 10F-3 -0.03877 0.01764 0.03049 0.01948 -0.28195
|
|
31 2 N 1S -0.00960 0.03501 -0.02853 -0.03315 0.07096
|
|
32 2S 0.10135 0.22977 -0.17451 0.20045 -0.06269
|
|
33 3S 0.07952 0.09011 -0.10412 0.17109 -0.16117
|
|
34 4S -1.28425 0.52238 0.70367 1.50486 -0.04106
|
|
35 5PX 0.08084 -0.27103 0.05704 -0.09042 0.12650
|
|
36 5PY 0.10554 0.16597 -0.26970 0.09775 0.01613
|
|
37 5PZ -0.03246 0.12028 -0.03950 0.02017 -0.11688
|
|
38 6PX -0.42533 0.80427 -0.23956 0.38000 -0.94930
|
|
39 6PY -0.49106 -0.41773 0.42620 -0.27644 -0.16211
|
|
40 6PZ 0.14136 -0.21236 0.15258 0.25264 0.85407
|
|
41 7PX -0.40614 0.48438 0.02472 -0.02587 -0.54226
|
|
42 7PY -0.70992 -0.47165 -0.01052 0.48349 0.18885
|
|
43 7PZ 0.04935 0.29893 0.23570 0.44444 0.40963
|
|
44 8D 0 -0.04884 0.04338 0.02548 -0.05877 -0.04526
|
|
45 8D+1 0.14090 -0.04820 -0.00959 0.06999 -0.14151
|
|
46 8D-1 0.01041 -0.03252 0.16796 -0.02594 0.03013
|
|
47 8D+2 -0.05074 0.00050 0.03243 -0.17501 0.16943
|
|
48 8D-2 -0.07882 0.03111 0.04208 -0.07619 -0.06048
|
|
49 9D 0 0.40063 -0.24850 -0.23388 0.11629 0.39591
|
|
50 9D+1 -0.51789 0.13928 0.34274 -0.50835 0.39820
|
|
51 9D-1 0.00156 0.28564 -0.44231 0.01212 -0.19298
|
|
52 9D+2 0.28277 0.56642 -0.62714 0.40783 -0.73077
|
|
53 9D-2 0.18660 -0.13600 -0.05269 0.16638 -0.00019
|
|
54 10F 0 -0.07577 -0.08234 -0.08613 0.07443 0.02752
|
|
55 10F+1 0.01381 -0.10136 0.06196 -0.12206 -0.05966
|
|
56 10F-1 -0.08265 -0.14566 -0.01648 -0.25255 -0.04006
|
|
57 10F+2 -0.04836 -0.02097 -0.00107 0.08067 -0.06215
|
|
58 10F-2 0.00719 -0.01867 0.16721 -0.05491 -0.00587
|
|
59 10F+3 0.04831 -0.09153 -0.00087 0.10979 0.01584
|
|
60 10F-3 -0.03877 0.01764 0.03049 -0.01948 0.28195
|
|
61 3 H 1S 0.10531 -0.07576 -0.03820 0.03663 0.04049
|
|
62 2S 0.51133 -0.12432 0.38936 -1.23885 -1.28523
|
|
63 3S 0.04533 0.10041 -0.07628 -0.18240 -0.18521
|
|
64 4PX -0.23603 -0.03412 0.05266 0.03920 -0.00852
|
|
65 4PY -0.49554 -0.27796 -0.48278 -0.22671 -0.14614
|
|
66 4PZ 0.08095 0.37997 -0.05640 0.10172 -0.08879
|
|
67 5PX 0.37938 0.03960 -0.26081 -0.13001 0.44661
|
|
68 5PY 0.21850 0.27112 0.70719 0.69706 0.38762
|
|
69 5PZ -0.44994 -0.12100 -0.10862 0.42168 0.76642
|
|
70 6D 0 0.20558 0.10692 0.19063 -0.09528 -0.09322
|
|
71 6D+1 -0.17688 -0.10957 0.22450 0.06465 -0.45600
|
|
72 6D-1 0.15968 0.13461 -0.42359 -0.29791 -0.08483
|
|
73 6D+2 0.11124 0.08786 0.17520 -0.03079 0.16573
|
|
74 6D-2 -0.23844 -0.05233 0.08429 0.20447 -0.02317
|
|
75 4 H 1S 0.10041 0.03051 -0.13060 -0.02544 0.21370
|
|
76 2S -0.56187 1.39545 -0.31276 -0.90082 1.45034
|
|
77 3S -0.09622 0.27867 -0.04744 -0.04110 0.13377
|
|
78 4PX -0.05992 0.01929 0.06464 -0.31339 0.30901
|
|
79 4PY -0.24126 0.18693 -0.13687 -0.47126 -0.35467
|
|
80 4PZ 0.20886 -0.36583 -0.01389 0.19031 -0.11350
|
|
81 5PX -0.08733 0.63978 -0.38071 -0.13384 0.60852
|
|
82 5PY 0.20917 -0.40544 0.35928 0.91051 -0.06991
|
|
83 5PZ -0.48305 0.66327 0.14208 -0.15926 0.20531
|
|
84 6D 0 0.02289 0.06628 0.06987 0.08930 0.10353
|
|
85 6D+1 -0.36755 0.29362 0.10664 0.10713 0.14251
|
|
86 6D-1 0.17745 -0.30535 -0.16488 0.15319 0.01088
|
|
87 6D+2 0.12182 -0.05893 -0.04230 0.12390 0.26717
|
|
88 6D-2 -0.11265 -0.15023 0.31040 0.31657 -0.30776
|
|
89 5 H 1S -0.10531 0.07576 0.03820 0.03663 0.04049
|
|
90 2S -0.51133 0.12432 -0.38936 -1.23885 -1.28523
|
|
91 3S -0.04533 -0.10041 0.07628 -0.18240 -0.18521
|
|
92 4PX -0.23603 -0.03412 0.05266 -0.03920 0.00852
|
|
93 4PY -0.49554 -0.27796 -0.48278 0.22671 0.14614
|
|
94 4PZ -0.08095 -0.37997 0.05640 0.10172 -0.08879
|
|
95 5PX 0.37938 0.03960 -0.26081 0.13001 -0.44661
|
|
96 5PY 0.21850 0.27112 0.70719 -0.69706 -0.38762
|
|
97 5PZ 0.44994 0.12100 0.10862 0.42168 0.76642
|
|
98 6D 0 -0.20558 -0.10692 -0.19063 -0.09528 -0.09322
|
|
99 6D+1 -0.17688 -0.10957 0.22450 -0.06465 0.45600
|
|
100 6D-1 0.15968 0.13461 -0.42359 0.29791 0.08483
|
|
101 6D+2 -0.11124 -0.08786 -0.17520 -0.03079 0.16573
|
|
102 6D-2 0.23844 0.05233 -0.08429 0.20447 -0.02317
|
|
103 6 H 1S -0.10041 -0.03051 0.13060 -0.02544 0.21370
|
|
104 2S 0.56187 -1.39545 0.31276 -0.90082 1.45034
|
|
105 3S 0.09622 -0.27867 0.04744 -0.04110 0.13377
|
|
106 4PX -0.05992 0.01929 0.06464 0.31339 -0.30901
|
|
107 4PY -0.24126 0.18693 -0.13687 0.47126 0.35467
|
|
108 4PZ -0.20886 0.36583 0.01389 0.19031 -0.11350
|
|
109 5PX -0.08733 0.63978 -0.38071 0.13384 -0.60852
|
|
110 5PY 0.20917 -0.40544 0.35928 -0.91051 0.06991
|
|
111 5PZ 0.48305 -0.66327 -0.14208 -0.15926 0.20531
|
|
112 6D 0 -0.02289 -0.06628 -0.06987 0.08930 0.10353
|
|
113 6D+1 -0.36755 0.29362 0.10664 -0.10713 -0.14251
|
|
114 6D-1 0.17745 -0.30535 -0.16488 -0.15319 -0.01088
|
|
115 6D+2 -0.12182 0.05893 0.04230 0.12390 0.26717
|
|
116 6D-2 0.11265 0.15023 -0.31040 0.31657 -0.30776
|
|
81 82 83 84 85
|
|
V V V V V
|
|
Eigenvalues -- 4.42660 4.49472 4.50065 4.55979 4.56417
|
|
1 1 N 1S 0.00371 0.01047 -0.01956 0.01925 0.08909
|
|
2 2S -0.02641 -0.03911 0.04948 -0.18234 -0.23683
|
|
3 3S -0.03280 -0.05521 0.05179 -0.12520 -0.30249
|
|
4 4S -0.51282 -1.25717 1.18919 -1.13489 -0.40917
|
|
5 5PX -0.02423 0.06626 0.17191 -0.00615 0.09327
|
|
6 5PY 0.06398 0.17402 -0.12243 -0.02836 -0.02382
|
|
7 5PZ 0.23525 0.13496 -0.01200 -0.06602 -0.01078
|
|
8 6PX -0.57111 -0.54987 -0.52310 1.00585 -1.11926
|
|
9 6PY -0.30941 -0.35502 0.34310 -0.01682 -0.36501
|
|
10 6PZ -1.30121 -0.81583 0.20500 0.81211 -1.31660
|
|
11 7PX -0.43180 0.18415 -0.16883 0.83768 -0.59424
|
|
12 7PY -0.17630 0.07758 -0.10556 0.09493 -0.27937
|
|
13 7PZ -0.86032 -0.48035 0.38521 0.47912 -0.53058
|
|
14 8D 0 0.18703 0.06466 0.09064 -0.06946 0.17303
|
|
15 8D+1 -0.00013 -0.02807 0.04892 0.03287 0.14446
|
|
16 8D-1 -0.04481 0.17840 -0.20959 -0.03343 0.19907
|
|
17 8D+2 -0.00485 0.00490 -0.00832 0.03520 -0.06887
|
|
18 8D-2 -0.08227 0.13675 0.02838 -0.24034 -0.03016
|
|
19 9D 0 -0.88806 -0.62380 -0.26675 0.45609 -0.63494
|
|
20 9D+1 -0.03946 -0.01751 -0.20252 -0.10186 -0.35837
|
|
21 9D-1 0.33139 -0.76882 0.21880 0.16332 -0.59975
|
|
22 9D+2 0.01896 -0.06908 0.07691 -0.18527 0.34516
|
|
23 9D-2 0.13801 -0.59982 -0.13970 0.42445 -0.30195
|
|
24 10F 0 -0.02928 -0.00382 -0.08106 -0.07454 -0.09356
|
|
25 10F+1 0.02681 0.06789 0.11237 -0.19813 -0.02006
|
|
26 10F-1 -0.19399 -0.01058 -0.15578 -0.02446 -0.19768
|
|
27 10F+2 -0.05882 0.06726 -0.14942 0.14295 0.06050
|
|
28 10F-2 -0.09138 0.05304 0.05643 0.09708 -0.05657
|
|
29 10F+3 -0.17686 0.14311 -0.05360 -0.15442 -0.02154
|
|
30 10F-3 0.17970 -0.06317 0.00220 -0.02696 -0.02066
|
|
31 2 N 1S -0.00371 -0.01047 -0.01956 -0.01925 0.08909
|
|
32 2S 0.02641 0.03911 0.04948 0.18234 -0.23683
|
|
33 3S 0.03280 0.05521 0.05179 0.12520 -0.30249
|
|
34 4S 0.51282 1.25717 1.18919 1.13489 -0.40917
|
|
35 5PX -0.02423 0.06626 -0.17191 -0.00615 -0.09327
|
|
36 5PY 0.06398 0.17402 0.12243 -0.02836 0.02382
|
|
37 5PZ -0.23525 -0.13496 -0.01200 0.06602 -0.01078
|
|
38 6PX -0.57111 -0.54987 0.52310 1.00585 1.11926
|
|
39 6PY -0.30941 -0.35502 -0.34310 -0.01682 0.36501
|
|
40 6PZ 1.30121 0.81583 0.20500 -0.81211 -1.31660
|
|
41 7PX -0.43180 0.18415 0.16883 0.83768 0.59424
|
|
42 7PY -0.17630 0.07758 0.10556 0.09493 0.27937
|
|
43 7PZ 0.86032 0.48035 0.38521 -0.47912 -0.53058
|
|
44 8D 0 -0.18703 -0.06466 0.09064 0.06946 0.17303
|
|
45 8D+1 -0.00013 -0.02807 -0.04892 0.03287 -0.14446
|
|
46 8D-1 -0.04481 0.17840 0.20959 -0.03343 -0.19907
|
|
47 8D+2 0.00485 -0.00490 -0.00832 -0.03520 -0.06887
|
|
48 8D-2 0.08227 -0.13675 0.02838 0.24034 -0.03016
|
|
49 9D 0 0.88806 0.62380 -0.26675 -0.45609 -0.63494
|
|
50 9D+1 -0.03946 -0.01751 0.20252 -0.10186 0.35837
|
|
51 9D-1 0.33139 -0.76882 -0.21880 0.16332 0.59975
|
|
52 9D+2 -0.01896 0.06908 0.07691 0.18527 0.34516
|
|
53 9D-2 -0.13801 0.59982 -0.13970 -0.42445 -0.30195
|
|
54 10F 0 0.02928 0.00382 -0.08106 0.07454 -0.09356
|
|
55 10F+1 0.02681 0.06789 -0.11237 -0.19813 0.02006
|
|
56 10F-1 -0.19399 -0.01058 0.15578 -0.02446 0.19768
|
|
57 10F+2 0.05882 -0.06726 -0.14942 -0.14295 0.06050
|
|
58 10F-2 0.09138 -0.05304 0.05643 -0.09708 -0.05657
|
|
59 10F+3 -0.17686 0.14311 0.05360 -0.15442 0.02154
|
|
60 10F-3 0.17970 -0.06317 -0.00220 -0.02696 0.02066
|
|
61 3 H 1S -0.03826 0.14026 0.12312 -0.03834 0.23891
|
|
62 2S 1.97762 1.70713 -0.58097 -0.89745 2.15609
|
|
63 3S 0.40109 0.05849 -0.05931 -0.15154 0.21939
|
|
64 4PX 0.18304 0.19147 0.30007 0.26420 -0.12332
|
|
65 4PY -0.02048 -0.12059 -0.28012 -0.11207 -0.21467
|
|
66 4PZ -0.06123 -0.25191 0.12531 0.10314 -0.33588
|
|
67 5PX -0.59583 -0.53140 -0.24105 -0.27316 -0.12456
|
|
68 5PY -0.78472 -0.07735 0.27988 0.39084 -0.19695
|
|
69 5PZ -0.81246 -0.69569 0.00515 0.44219 -1.16712
|
|
70 6D 0 -0.09975 0.20272 -0.01958 -0.15166 0.70501
|
|
71 6D+1 0.36795 0.18823 0.17626 0.25619 0.13286
|
|
72 6D-1 0.52244 -0.01593 -0.00205 -0.23017 0.28452
|
|
73 6D+2 -0.00387 0.17447 0.32121 0.13059 0.06002
|
|
74 6D-2 0.13399 0.21178 -0.03089 -0.18124 0.03992
|
|
75 4 H 1S -0.00391 -0.19932 0.08340 0.02664 0.03330
|
|
76 2S -1.06424 -0.26183 -1.08637 1.93584 -1.50756
|
|
77 3S -0.25744 0.11325 -0.10532 0.31956 -0.14052
|
|
78 4PX 0.04078 -0.13048 -0.09551 0.17604 0.02191
|
|
79 4PY 0.01290 0.32162 -0.08597 0.16753 -0.14436
|
|
80 4PZ 0.05670 0.00063 0.27724 0.21300 -0.07949
|
|
81 5PX -0.65243 -0.39095 -0.39244 0.87841 -0.83510
|
|
82 5PY 0.36528 -0.61242 0.24569 -0.43494 0.43176
|
|
83 5PZ -0.30546 -0.07104 -0.75962 -0.09173 -0.22782
|
|
84 6D 0 0.09178 0.07593 -0.07836 -0.45911 0.15129
|
|
85 6D+1 -0.36183 -0.16347 -0.53208 -0.09483 -0.07364
|
|
86 6D-1 -0.17592 0.01168 0.01086 -0.00008 0.11164
|
|
87 6D+2 -0.08209 -0.45441 0.07893 0.22176 -0.10816
|
|
88 6D-2 0.27663 -0.42591 -0.07556 -0.25895 0.21094
|
|
89 5 H 1S 0.03826 -0.14026 0.12312 0.03834 0.23891
|
|
90 2S -1.97762 -1.70713 -0.58097 0.89745 2.15609
|
|
91 3S -0.40109 -0.05849 -0.05931 0.15154 0.21939
|
|
92 4PX 0.18304 0.19147 -0.30007 0.26420 0.12332
|
|
93 4PY -0.02048 -0.12059 0.28012 -0.11207 0.21467
|
|
94 4PZ 0.06123 0.25191 0.12531 -0.10314 -0.33588
|
|
95 5PX -0.59583 -0.53140 0.24105 -0.27316 0.12456
|
|
96 5PY -0.78472 -0.07735 -0.27988 0.39084 0.19695
|
|
97 5PZ 0.81246 0.69569 0.00515 -0.44219 -1.16712
|
|
98 6D 0 0.09975 -0.20272 -0.01958 0.15166 0.70501
|
|
99 6D+1 0.36795 0.18823 -0.17626 0.25619 -0.13286
|
|
100 6D-1 0.52244 -0.01593 0.00205 -0.23017 -0.28452
|
|
101 6D+2 0.00387 -0.17447 0.32121 -0.13059 0.06002
|
|
102 6D-2 -0.13399 -0.21178 -0.03089 0.18124 0.03992
|
|
103 6 H 1S 0.00391 0.19932 0.08340 -0.02664 0.03330
|
|
104 2S 1.06424 0.26183 -1.08637 -1.93584 -1.50756
|
|
105 3S 0.25744 -0.11325 -0.10532 -0.31956 -0.14052
|
|
106 4PX 0.04078 -0.13048 0.09551 0.17604 -0.02191
|
|
107 4PY 0.01290 0.32162 0.08597 0.16753 0.14436
|
|
108 4PZ -0.05670 -0.00063 0.27724 -0.21300 -0.07949
|
|
109 5PX -0.65243 -0.39095 0.39244 0.87841 0.83510
|
|
110 5PY 0.36528 -0.61242 -0.24569 -0.43494 -0.43176
|
|
111 5PZ 0.30546 0.07104 -0.75962 0.09173 -0.22782
|
|
112 6D 0 -0.09178 -0.07593 -0.07836 0.45911 0.15129
|
|
113 6D+1 -0.36183 -0.16347 0.53208 -0.09483 0.07364
|
|
114 6D-1 -0.17592 0.01168 -0.01086 -0.00008 -0.11164
|
|
115 6D+2 0.08209 0.45441 0.07893 -0.22176 -0.10816
|
|
116 6D-2 -0.27663 0.42591 -0.07556 0.25895 0.21094
|
|
86 87 88 89 90
|
|
V V V V V
|
|
Eigenvalues -- 4.64759 4.66915 4.69760 4.90028 4.96486
|
|
1 1 N 1S 0.12080 0.14163 0.02528 0.03984 -0.04693
|
|
2 2S -0.48711 -0.22875 -0.26026 0.12461 0.04835
|
|
3 3S -0.52445 -0.42423 -0.22811 -0.03104 0.03907
|
|
4 4S -1.83592 -0.79963 -1.07344 -0.12233 2.58689
|
|
5 5PX 0.13401 0.06627 -0.02524 -0.30655 -0.03748
|
|
6 5PY -0.11492 0.06075 0.10123 0.02975 0.16406
|
|
7 5PZ -0.08643 -0.05756 0.18702 0.09820 0.14049
|
|
8 6PX -0.22107 0.95688 1.26089 0.42918 0.12318
|
|
9 6PY -0.37201 -0.46468 -0.60508 0.17462 -0.77816
|
|
10 6PZ -0.89047 0.36989 0.12815 -0.55419 -0.27152
|
|
11 7PX -0.07584 0.43121 0.73999 -0.01343 0.02623
|
|
12 7PY -0.13383 -0.19262 -0.17611 0.02418 -1.32792
|
|
13 7PZ -0.65103 0.23077 0.19645 -0.22482 -0.16957
|
|
14 8D 0 0.14430 -0.11549 -0.04015 0.14528 0.22737
|
|
15 8D+1 0.16641 0.09471 0.07519 -0.13102 -0.43130
|
|
16 8D-1 0.14192 0.14026 0.01140 -0.03865 0.04790
|
|
17 8D+2 0.11687 0.06266 0.25992 -0.00767 0.42620
|
|
18 8D-2 -0.02039 -0.21850 0.03333 -0.19962 0.08037
|
|
19 9D 0 -0.40032 0.42240 -0.02708 -0.26409 -0.50508
|
|
20 9D+1 -0.34010 0.03842 -0.19160 0.74189 0.57189
|
|
21 9D-1 -0.52032 -0.12468 0.49764 -0.06481 0.04180
|
|
22 9D+2 -0.06065 -0.16006 -1.02637 -0.15440 -0.82827
|
|
23 9D-2 -0.02708 0.84481 0.15540 -0.06548 0.02891
|
|
24 10F 0 -0.24642 -0.11200 0.03493 -0.13645 0.01094
|
|
25 10F+1 -0.31120 -0.15730 0.07814 0.13807 -0.09969
|
|
26 10F-1 -0.10173 0.04392 0.09716 -0.05628 0.23885
|
|
27 10F+2 0.14078 0.15425 -0.02199 -0.20486 0.05430
|
|
28 10F-2 -0.05122 -0.15338 -0.19598 -0.24477 0.37921
|
|
29 10F+3 0.08288 0.12230 0.30791 -0.05622 0.02420
|
|
30 10F-3 -0.06738 -0.01814 -0.07254 0.04976 0.30263
|
|
31 2 N 1S -0.12080 0.14163 -0.02528 0.03984 0.04693
|
|
32 2S 0.48711 -0.22875 0.26026 0.12461 -0.04835
|
|
33 3S 0.52445 -0.42423 0.22811 -0.03104 -0.03907
|
|
34 4S 1.83592 -0.79963 1.07344 -0.12233 -2.58689
|
|
35 5PX 0.13401 -0.06627 -0.02524 0.30655 -0.03748
|
|
36 5PY -0.11492 -0.06075 0.10123 -0.02975 0.16406
|
|
37 5PZ 0.08643 -0.05756 -0.18702 0.09820 -0.14049
|
|
38 6PX -0.22107 -0.95688 1.26089 -0.42918 0.12318
|
|
39 6PY -0.37201 0.46468 -0.60508 -0.17462 -0.77816
|
|
40 6PZ 0.89047 0.36989 -0.12815 -0.55419 0.27152
|
|
41 7PX -0.07584 -0.43121 0.73999 0.01343 0.02623
|
|
42 7PY -0.13383 0.19262 -0.17611 -0.02418 -1.32792
|
|
43 7PZ 0.65103 0.23077 -0.19645 -0.22482 0.16957
|
|
44 8D 0 -0.14430 -0.11549 0.04015 0.14528 -0.22737
|
|
45 8D+1 0.16641 -0.09471 0.07519 0.13102 -0.43130
|
|
46 8D-1 0.14192 -0.14026 0.01140 0.03865 0.04790
|
|
47 8D+2 -0.11687 0.06266 -0.25992 -0.00767 -0.42620
|
|
48 8D-2 0.02039 -0.21850 -0.03333 -0.19962 -0.08037
|
|
49 9D 0 0.40032 0.42240 0.02708 -0.26409 0.50508
|
|
50 9D+1 -0.34010 -0.03842 -0.19160 -0.74189 0.57189
|
|
51 9D-1 -0.52032 0.12468 0.49764 0.06481 0.04180
|
|
52 9D+2 0.06065 -0.16006 1.02637 -0.15440 0.82827
|
|
53 9D-2 0.02708 0.84481 -0.15540 -0.06548 -0.02891
|
|
54 10F 0 0.24642 -0.11200 -0.03493 -0.13645 -0.01094
|
|
55 10F+1 -0.31120 0.15730 0.07814 -0.13807 -0.09969
|
|
56 10F-1 -0.10173 -0.04392 0.09716 0.05628 0.23885
|
|
57 10F+2 -0.14078 0.15425 0.02199 -0.20486 -0.05430
|
|
58 10F-2 0.05122 -0.15338 0.19598 -0.24477 -0.37921
|
|
59 10F+3 0.08288 -0.12230 0.30791 0.05622 0.02420
|
|
60 10F-3 -0.06738 0.01814 -0.07254 -0.04976 0.30263
|
|
61 3 H 1S 0.13775 0.05539 0.02555 -0.02700 0.01189
|
|
62 2S 2.04658 -0.46130 -0.42484 0.42081 -0.11004
|
|
63 3S 0.29753 -0.03731 -0.04947 0.05663 0.06217
|
|
64 4PX -0.04095 0.01827 0.15150 -0.13091 -0.10020
|
|
65 4PY -0.03705 -0.11763 -0.06384 -0.01909 -0.16108
|
|
66 4PZ -0.29903 -0.16956 -0.01601 -0.02830 0.07601
|
|
67 5PX -0.16915 -0.19605 -0.04669 -0.39612 -0.17312
|
|
68 5PY -0.46353 0.39337 -0.09526 -0.19178 0.06278
|
|
69 5PZ -0.94038 0.32442 0.40869 -0.03006 0.08665
|
|
70 6D 0 0.48341 -0.00136 -0.29947 -0.14961 -0.15128
|
|
71 6D+1 0.18836 0.36937 -0.13004 0.23368 0.09491
|
|
72 6D-1 0.37212 -0.23712 0.05909 0.08178 0.00056
|
|
73 6D+2 -0.20586 0.09630 0.03206 0.19023 -0.04687
|
|
74 6D-2 0.06926 -0.02386 0.28832 0.33784 0.00562
|
|
75 4 H 1S 0.08787 0.18680 0.05549 0.03131 0.00900
|
|
76 2S 0.20523 1.66307 2.39025 -0.29983 -0.16144
|
|
77 3S 0.04232 0.16389 0.32690 -0.06335 0.05032
|
|
78 4PX 0.13422 0.42689 0.15707 0.08801 -0.07287
|
|
79 4PY -0.13179 0.07499 -0.08934 0.01612 -0.09662
|
|
80 4PZ -0.10632 0.22036 -0.00547 0.11980 0.07475
|
|
81 5PX 0.04119 0.78718 1.16913 -0.42253 -0.04994
|
|
82 5PY 0.04716 -0.14015 -0.54500 -0.09207 0.03693
|
|
83 5PZ 0.14234 0.11227 0.29215 0.23043 0.28134
|
|
84 6D 0 -0.11817 -0.39562 -0.07000 0.25534 0.04351
|
|
85 6D+1 0.25713 0.21124 0.10531 0.10617 0.17273
|
|
86 6D-1 0.04030 -0.04270 -0.25658 -0.33539 -0.00166
|
|
87 6D+2 0.12660 0.33978 0.48774 -0.34515 -0.06119
|
|
88 6D-2 -0.06075 -0.08127 -0.37232 -0.07312 0.02033
|
|
89 5 H 1S -0.13775 0.05539 -0.02555 -0.02700 -0.01189
|
|
90 2S -2.04658 -0.46130 0.42484 0.42081 0.11004
|
|
91 3S -0.29753 -0.03731 0.04947 0.05663 -0.06217
|
|
92 4PX -0.04095 -0.01827 0.15150 0.13091 -0.10020
|
|
93 4PY -0.03705 0.11763 -0.06384 0.01909 -0.16108
|
|
94 4PZ 0.29903 -0.16956 0.01601 -0.02830 -0.07601
|
|
95 5PX -0.16915 0.19605 -0.04669 0.39612 -0.17312
|
|
96 5PY -0.46353 -0.39337 -0.09526 0.19178 0.06278
|
|
97 5PZ 0.94038 0.32442 -0.40869 -0.03006 -0.08665
|
|
98 6D 0 -0.48341 -0.00136 0.29947 -0.14961 0.15128
|
|
99 6D+1 0.18836 -0.36937 -0.13004 -0.23368 0.09491
|
|
100 6D-1 0.37212 0.23712 0.05909 -0.08178 0.00056
|
|
101 6D+2 0.20586 0.09630 -0.03206 0.19023 0.04687
|
|
102 6D-2 -0.06926 -0.02386 -0.28832 0.33784 -0.00562
|
|
103 6 H 1S -0.08787 0.18680 -0.05549 0.03131 -0.00900
|
|
104 2S -0.20523 1.66307 -2.39025 -0.29983 0.16144
|
|
105 3S -0.04232 0.16389 -0.32690 -0.06335 -0.05032
|
|
106 4PX 0.13422 -0.42689 0.15707 -0.08801 -0.07287
|
|
107 4PY -0.13179 -0.07499 -0.08934 -0.01612 -0.09662
|
|
108 4PZ 0.10632 0.22036 0.00547 0.11980 -0.07475
|
|
109 5PX 0.04119 -0.78718 1.16913 0.42253 -0.04994
|
|
110 5PY 0.04716 0.14015 -0.54500 0.09207 0.03693
|
|
111 5PZ -0.14234 0.11227 -0.29215 0.23043 -0.28134
|
|
112 6D 0 0.11817 -0.39562 0.07000 0.25534 -0.04351
|
|
113 6D+1 0.25713 -0.21124 0.10531 -0.10617 0.17273
|
|
114 6D-1 0.04030 0.04270 -0.25658 0.33539 -0.00166
|
|
115 6D+2 -0.12660 0.33978 -0.48774 -0.34515 0.06119
|
|
116 6D-2 0.06075 -0.08127 0.37232 -0.07312 -0.02033
|
|
91 92 93 94 95
|
|
V V V V V
|
|
Eigenvalues -- 5.12729 5.19239 5.20155 5.35176 5.48184
|
|
1 1 N 1S 0.08840 0.03744 -0.11056 -0.10765 -0.12362
|
|
2 2S 0.25827 0.28507 -0.20638 -0.23223 -0.10221
|
|
3 3S -0.08882 0.06385 0.07944 0.11756 0.27146
|
|
4 4S 0.19444 0.29153 1.49831 0.03014 -0.24838
|
|
5 5PX 0.16264 -0.19702 -0.06943 0.12852 -0.20010
|
|
6 5PY 0.11301 0.06331 0.14705 0.26486 -0.04838
|
|
7 5PZ 0.08661 0.02833 -0.24402 0.25507 -0.18490
|
|
8 6PX -0.42340 0.27126 0.08081 -0.39102 0.38575
|
|
9 6PY -0.17027 -0.04899 -0.73207 -0.87443 0.06619
|
|
10 6PZ -0.09609 0.04626 0.51540 -0.71319 0.66135
|
|
11 7PX -0.24459 0.28012 0.08212 -0.24647 -0.09530
|
|
12 7PY -0.01668 -0.19883 -0.74234 -0.75236 0.02294
|
|
13 7PZ -0.10253 0.08733 0.09852 -0.76374 0.07195
|
|
14 8D 0 0.37785 -0.07386 0.23064 0.38539 0.01331
|
|
15 8D+1 -0.22413 -0.52646 0.24750 0.03555 0.18223
|
|
16 8D-1 -0.32856 0.34574 -0.43878 0.00949 0.03588
|
|
17 8D+2 -0.00817 0.19436 0.25056 -0.13321 -0.19866
|
|
18 8D-2 -0.30796 -0.04143 0.17352 -0.60961 -0.56793
|
|
19 9D 0 -0.41450 0.24438 -0.20827 -0.89595 0.28326
|
|
20 9D+1 0.22120 0.67570 -0.37701 -0.10012 -0.50195
|
|
21 9D-1 0.26689 -0.49773 0.33482 -0.13787 0.08789
|
|
22 9D+2 0.15533 -0.11425 -0.61977 0.07560 0.07294
|
|
23 9D-2 0.98561 -0.05107 -0.23752 0.31795 0.18730
|
|
24 10F 0 -0.23951 0.21524 -0.09892 -0.01152 0.03834
|
|
25 10F+1 -0.00478 -0.01305 0.10817 0.12657 0.00231
|
|
26 10F-1 0.10428 -0.16333 0.24534 0.22920 0.02071
|
|
27 10F+2 0.00601 0.10705 -0.05311 -0.01356 0.24890
|
|
28 10F-2 0.18740 0.26738 -0.22413 -0.05678 0.06546
|
|
29 10F+3 -0.08602 -0.04817 0.02194 -0.10857 -0.22522
|
|
30 10F-3 -0.23071 -0.02074 0.29620 -0.00678 0.03846
|
|
31 2 N 1S 0.08840 0.03744 0.11056 0.10765 -0.12362
|
|
32 2S 0.25827 0.28507 0.20638 0.23223 -0.10221
|
|
33 3S -0.08882 0.06385 -0.07944 -0.11756 0.27146
|
|
34 4S 0.19444 0.29153 -1.49831 -0.03014 -0.24838
|
|
35 5PX -0.16264 0.19702 -0.06943 0.12852 0.20010
|
|
36 5PY -0.11301 -0.06331 0.14705 0.26486 0.04838
|
|
37 5PZ 0.08661 0.02833 0.24402 -0.25507 -0.18490
|
|
38 6PX 0.42340 -0.27126 0.08081 -0.39102 -0.38575
|
|
39 6PY 0.17027 0.04899 -0.73207 -0.87443 -0.06619
|
|
40 6PZ -0.09609 0.04626 -0.51540 0.71319 0.66135
|
|
41 7PX 0.24459 -0.28012 0.08212 -0.24647 0.09530
|
|
42 7PY 0.01668 0.19883 -0.74234 -0.75236 -0.02294
|
|
43 7PZ -0.10253 0.08733 -0.09852 0.76374 0.07195
|
|
44 8D 0 0.37785 -0.07386 -0.23064 -0.38539 0.01331
|
|
45 8D+1 0.22413 0.52646 0.24750 0.03555 -0.18223
|
|
46 8D-1 0.32856 -0.34574 -0.43878 0.00949 -0.03588
|
|
47 8D+2 -0.00817 0.19436 -0.25056 0.13321 -0.19866
|
|
48 8D-2 -0.30796 -0.04143 -0.17352 0.60961 -0.56793
|
|
49 9D 0 -0.41450 0.24438 0.20827 0.89595 0.28326
|
|
50 9D+1 -0.22120 -0.67570 -0.37701 -0.10012 0.50195
|
|
51 9D-1 -0.26689 0.49773 0.33482 -0.13787 -0.08789
|
|
52 9D+2 0.15533 -0.11425 0.61977 -0.07560 0.07294
|
|
53 9D-2 0.98561 -0.05107 0.23752 -0.31795 0.18730
|
|
54 10F 0 -0.23951 0.21524 0.09892 0.01152 0.03834
|
|
55 10F+1 0.00478 0.01305 0.10817 0.12657 -0.00231
|
|
56 10F-1 -0.10428 0.16333 0.24534 0.22920 -0.02071
|
|
57 10F+2 0.00601 0.10705 0.05311 0.01356 0.24890
|
|
58 10F-2 0.18740 0.26738 0.22413 0.05678 0.06546
|
|
59 10F+3 0.08602 0.04817 0.02194 -0.10857 0.22522
|
|
60 10F-3 0.23071 0.02074 0.29620 -0.00678 -0.03846
|
|
61 3 H 1S 0.10777 0.05647 -0.12504 0.07198 -0.20609
|
|
62 2S -0.07493 -0.46667 -0.17982 1.44789 -0.20324
|
|
63 3S -0.05906 -0.01777 0.07735 0.23292 0.07861
|
|
64 4PX -0.19728 -0.05834 0.14476 -0.06177 0.11530
|
|
65 4PY -0.16572 0.08877 0.02944 -0.07906 0.16499
|
|
66 4PZ -0.14556 -0.08002 0.20804 0.00427 0.28271
|
|
67 5PX -0.00714 -0.26632 0.08000 -0.09487 0.14674
|
|
68 5PY -0.11800 0.47548 0.01488 -0.22937 0.04665
|
|
69 5PZ 0.36632 0.20778 -0.18825 -0.53651 -0.11199
|
|
70 6D 0 -0.20206 0.03629 0.26152 0.04448 0.09951
|
|
71 6D+1 0.01462 0.12861 0.00269 -0.13644 -0.05426
|
|
72 6D-1 0.00725 -0.24442 -0.13238 -0.04697 -0.09812
|
|
73 6D+2 -0.10173 0.28888 0.07802 -0.07631 -0.02832
|
|
74 6D-2 -0.12939 -0.11470 0.02771 -0.02892 -0.17254
|
|
75 4 H 1S 0.11221 0.07787 0.02264 -0.19345 0.03461
|
|
76 2S -0.34984 -0.13304 0.26108 -0.24902 0.46703
|
|
77 3S -0.00106 -0.05115 0.09549 0.05396 0.00280
|
|
78 4PX 0.16946 0.09348 -0.09262 -0.25277 -0.06287
|
|
79 4PY 0.25105 -0.12817 0.02760 0.10987 -0.00133
|
|
80 4PZ 0.00119 0.22111 -0.11266 -0.15314 -0.15626
|
|
81 5PX -0.09432 -0.33284 0.26437 0.18031 0.31976
|
|
82 5PY 0.37796 0.13898 -0.23988 0.30519 -0.17502
|
|
83 5PZ 0.07629 0.08836 -0.21009 0.11162 -0.18226
|
|
84 6D 0 0.08953 0.10161 -0.14206 0.09414 -0.19649
|
|
85 6D+1 0.11250 -0.02837 -0.20464 0.03990 -0.25133
|
|
86 6D-1 0.15910 0.15713 -0.04479 0.07533 0.11079
|
|
87 6D+2 0.18980 -0.18359 -0.07061 0.13396 -0.24151
|
|
88 6D-2 0.31164 0.01801 -0.02168 0.03873 -0.18177
|
|
89 5 H 1S 0.10777 0.05647 0.12504 -0.07198 -0.20609
|
|
90 2S -0.07493 -0.46667 0.17982 -1.44789 -0.20324
|
|
91 3S -0.05906 -0.01777 -0.07735 -0.23292 0.07861
|
|
92 4PX 0.19728 0.05834 0.14476 -0.06177 -0.11530
|
|
93 4PY 0.16572 -0.08877 0.02944 -0.07906 -0.16499
|
|
94 4PZ -0.14556 -0.08002 -0.20804 -0.00427 0.28271
|
|
95 5PX 0.00714 0.26632 0.08000 -0.09487 -0.14674
|
|
96 5PY 0.11800 -0.47548 0.01488 -0.22937 -0.04665
|
|
97 5PZ 0.36632 0.20778 0.18825 0.53651 -0.11199
|
|
98 6D 0 -0.20206 0.03629 -0.26152 -0.04448 0.09951
|
|
99 6D+1 -0.01462 -0.12861 0.00269 -0.13644 0.05426
|
|
100 6D-1 -0.00725 0.24442 -0.13238 -0.04697 0.09812
|
|
101 6D+2 -0.10173 0.28888 -0.07802 0.07631 -0.02832
|
|
102 6D-2 -0.12939 -0.11470 -0.02771 0.02892 -0.17254
|
|
103 6 H 1S 0.11221 0.07787 -0.02264 0.19345 0.03461
|
|
104 2S -0.34984 -0.13304 -0.26108 0.24902 0.46703
|
|
105 3S -0.00106 -0.05115 -0.09549 -0.05396 0.00280
|
|
106 4PX -0.16946 -0.09348 -0.09262 -0.25277 0.06287
|
|
107 4PY -0.25105 0.12817 0.02760 0.10987 0.00133
|
|
108 4PZ 0.00119 0.22111 0.11266 0.15314 -0.15626
|
|
109 5PX 0.09432 0.33284 0.26437 0.18031 -0.31976
|
|
110 5PY -0.37796 -0.13898 -0.23988 0.30519 0.17502
|
|
111 5PZ 0.07629 0.08836 0.21009 -0.11162 -0.18226
|
|
112 6D 0 0.08953 0.10161 0.14206 -0.09414 -0.19649
|
|
113 6D+1 -0.11250 0.02837 -0.20464 0.03990 0.25133
|
|
114 6D-1 -0.15910 -0.15713 -0.04479 0.07533 -0.11079
|
|
115 6D+2 0.18980 -0.18359 0.07061 -0.13396 -0.24151
|
|
116 6D-2 0.31164 0.01801 0.02168 -0.03873 -0.18177
|
|
96 97 98 99 100
|
|
V V V V V
|
|
Eigenvalues -- 5.52474 5.59701 5.60562 5.83331 5.91150
|
|
1 1 N 1S -0.17862 -0.10623 0.06651 0.05990 0.01736
|
|
2 2S -0.14544 -0.05539 0.36862 -0.38649 -0.00607
|
|
3 3S 0.34441 0.22042 0.06701 -0.39364 -0.05080
|
|
4 4S 1.03985 -0.09515 0.27012 -0.75076 -0.06978
|
|
5 5PX 0.09431 0.28361 0.15704 0.17459 -0.27507
|
|
6 5PY 0.29628 -0.03084 -0.33129 -0.14128 -0.04222
|
|
7 5PZ 0.20969 0.03273 0.38325 0.03893 -0.26452
|
|
8 6PX -0.47950 -0.63986 -0.41525 -0.01150 0.33999
|
|
9 6PY -0.77342 -0.14468 1.20585 0.42524 0.18798
|
|
10 6PZ -0.26828 0.10900 -0.66531 -0.39660 0.35604
|
|
11 7PX -0.02360 -0.09109 -0.41741 0.03686 0.22320
|
|
12 7PY -0.61848 -0.19090 0.66993 0.04145 0.03598
|
|
13 7PZ 0.17712 0.01449 -0.20428 -0.25040 0.14260
|
|
14 8D 0 -0.13556 -0.09773 0.16065 0.02578 -0.35657
|
|
15 8D+1 0.37409 -0.08454 0.20403 -0.33456 -0.04893
|
|
16 8D-1 0.40079 0.38794 -0.46536 0.08952 0.07017
|
|
17 8D+2 0.10060 -0.07305 -0.19534 -0.12658 0.15009
|
|
18 8D-2 0.17697 -0.33525 0.17271 -0.14640 0.08546
|
|
19 9D 0 -0.20576 0.07971 -0.30849 -0.29674 0.14277
|
|
20 9D+1 -0.43781 0.14169 0.05568 -0.07705 -0.14280
|
|
21 9D-1 -0.23708 -0.06693 1.04636 0.09871 0.50106
|
|
22 9D+2 -0.28395 0.30349 0.52675 -0.29940 -0.28875
|
|
23 9D-2 -0.14761 1.02734 -0.24542 -0.28757 0.36494
|
|
24 10F 0 0.15102 0.11787 0.01664 -0.16388 -0.48576
|
|
25 10F+1 -0.19887 0.30471 -0.22583 -0.21759 0.11113
|
|
26 10F-1 0.21530 0.00456 0.07792 0.14337 0.37674
|
|
27 10F+2 0.10415 -0.29511 0.24510 -0.26737 0.02801
|
|
28 10F-2 -0.16171 -0.21353 0.11692 0.19649 0.11254
|
|
29 10F+3 -0.17743 0.14228 -0.03238 0.19022 -0.14897
|
|
30 10F-3 0.27557 -0.29839 -0.08397 0.34181 -0.23738
|
|
31 2 N 1S 0.17862 -0.10623 -0.06651 0.05990 0.01736
|
|
32 2S 0.14544 -0.05539 -0.36862 -0.38649 -0.00607
|
|
33 3S -0.34441 0.22042 -0.06701 -0.39364 -0.05080
|
|
34 4S -1.03985 -0.09515 -0.27012 -0.75076 -0.06978
|
|
35 5PX 0.09431 -0.28361 0.15704 -0.17459 0.27507
|
|
36 5PY 0.29628 0.03084 -0.33129 0.14128 0.04222
|
|
37 5PZ -0.20969 0.03273 -0.38325 0.03893 -0.26452
|
|
38 6PX -0.47950 0.63986 -0.41525 0.01150 -0.33999
|
|
39 6PY -0.77342 0.14468 1.20585 -0.42524 -0.18798
|
|
40 6PZ 0.26828 0.10900 0.66531 -0.39660 0.35604
|
|
41 7PX -0.02360 0.09109 -0.41741 -0.03686 -0.22320
|
|
42 7PY -0.61848 0.19090 0.66993 -0.04145 -0.03598
|
|
43 7PZ -0.17712 0.01449 0.20428 -0.25040 0.14260
|
|
44 8D 0 0.13556 -0.09773 -0.16065 0.02578 -0.35657
|
|
45 8D+1 0.37409 0.08454 0.20403 0.33456 0.04893
|
|
46 8D-1 0.40079 -0.38794 -0.46536 -0.08952 -0.07017
|
|
47 8D+2 -0.10060 -0.07305 0.19534 -0.12658 0.15009
|
|
48 8D-2 -0.17697 -0.33525 -0.17271 -0.14640 0.08546
|
|
49 9D 0 0.20576 0.07971 0.30849 -0.29674 0.14277
|
|
50 9D+1 -0.43781 -0.14169 0.05568 0.07705 0.14280
|
|
51 9D-1 -0.23708 0.06693 1.04636 -0.09871 -0.50106
|
|
52 9D+2 0.28395 0.30349 -0.52675 -0.29940 -0.28875
|
|
53 9D-2 0.14761 1.02734 0.24542 -0.28757 0.36494
|
|
54 10F 0 -0.15102 0.11787 -0.01664 -0.16388 -0.48576
|
|
55 10F+1 -0.19887 -0.30471 -0.22583 0.21759 -0.11113
|
|
56 10F-1 0.21530 -0.00456 0.07792 -0.14337 -0.37674
|
|
57 10F+2 -0.10415 -0.29511 -0.24510 -0.26737 0.02801
|
|
58 10F-2 0.16171 -0.21353 -0.11692 0.19649 0.11254
|
|
59 10F+3 -0.17743 -0.14228 -0.03238 -0.19022 0.14897
|
|
60 10F-3 0.27557 0.29839 -0.08397 -0.34181 0.23738
|
|
61 3 H 1S 0.13011 -0.08668 0.20277 -0.07012 -0.33924
|
|
62 2S 0.17114 -0.11905 -0.57122 0.85354 -0.08616
|
|
63 3S 0.04264 -0.00777 -0.08816 0.05539 0.00250
|
|
64 4PX 0.12899 0.05819 -0.08127 0.09041 -0.02242
|
|
65 4PY 0.07179 -0.01884 -0.27540 -0.26475 -0.26357
|
|
66 4PZ 0.09373 0.13771 -0.11553 -0.02556 0.27419
|
|
67 5PX 0.18348 0.00383 0.20358 0.06137 -0.13021
|
|
68 5PY -0.06412 0.12009 -0.18158 -0.46756 -0.25467
|
|
69 5PZ -0.25578 0.03320 0.61787 -0.27160 -0.04758
|
|
70 6D 0 -0.12672 -0.08332 -0.38051 -0.02102 -0.18889
|
|
71 6D+1 -0.18174 -0.17964 -0.05996 -0.22026 0.21712
|
|
72 6D-1 -0.07796 0.03012 0.04819 0.49562 0.48792
|
|
73 6D+2 -0.17146 0.01708 -0.20678 -0.29386 -0.15564
|
|
74 6D-2 -0.13568 -0.06262 0.07001 0.02560 0.17378
|
|
75 4 H 1S -0.10400 -0.16856 -0.08993 -0.26911 0.37825
|
|
76 2S -0.14003 0.15805 -1.08783 0.60310 0.18884
|
|
77 3S 0.11990 0.08740 -0.17257 0.07063 0.00400
|
|
78 4PX -0.29116 -0.19416 -0.08000 -0.12165 0.24515
|
|
79 4PY 0.14377 0.39025 0.03587 -0.21133 0.09597
|
|
80 4PZ -0.05238 -0.04484 0.01316 -0.03997 -0.09481
|
|
81 5PX 0.14270 0.36234 -0.42291 0.32362 -0.07334
|
|
82 5PY 0.01466 0.24980 0.02529 -0.42161 0.06965
|
|
83 5PZ -0.13401 0.08945 -0.02840 0.19372 -0.20767
|
|
84 6D 0 -0.04553 0.04461 0.04519 -0.17869 -0.03320
|
|
85 6D+1 -0.00527 -0.03772 0.21147 0.09863 -0.33746
|
|
86 6D-1 0.09474 0.03792 -0.13746 -0.18760 0.12643
|
|
87 6D+2 -0.02370 0.29600 -0.13150 -0.03070 -0.01415
|
|
88 6D-2 0.23761 0.26062 -0.07138 -0.53124 0.24630
|
|
89 5 H 1S -0.13011 -0.08668 -0.20277 -0.07012 -0.33924
|
|
90 2S -0.17114 -0.11905 0.57122 0.85354 -0.08616
|
|
91 3S -0.04264 -0.00777 0.08816 0.05539 0.00250
|
|
92 4PX 0.12899 -0.05819 -0.08127 -0.09041 0.02242
|
|
93 4PY 0.07179 0.01884 -0.27540 0.26475 0.26357
|
|
94 4PZ -0.09373 0.13771 0.11553 -0.02556 0.27419
|
|
95 5PX 0.18348 -0.00383 0.20358 -0.06137 0.13021
|
|
96 5PY -0.06412 -0.12009 -0.18158 0.46756 0.25467
|
|
97 5PZ 0.25578 0.03320 -0.61787 -0.27160 -0.04758
|
|
98 6D 0 0.12672 -0.08332 0.38051 -0.02102 -0.18889
|
|
99 6D+1 -0.18174 0.17964 -0.05996 0.22026 -0.21712
|
|
100 6D-1 -0.07796 -0.03012 0.04819 -0.49562 -0.48792
|
|
101 6D+2 0.17146 0.01708 0.20678 -0.29386 -0.15564
|
|
102 6D-2 0.13568 -0.06262 -0.07001 0.02560 0.17378
|
|
103 6 H 1S 0.10400 -0.16856 0.08993 -0.26911 0.37825
|
|
104 2S 0.14003 0.15805 1.08783 0.60310 0.18884
|
|
105 3S -0.11990 0.08740 0.17257 0.07063 0.00400
|
|
106 4PX -0.29116 0.19416 -0.08000 0.12165 -0.24515
|
|
107 4PY 0.14377 -0.39025 0.03587 0.21133 -0.09597
|
|
108 4PZ 0.05238 -0.04484 -0.01316 -0.03997 -0.09481
|
|
109 5PX 0.14270 -0.36234 -0.42291 -0.32362 0.07334
|
|
110 5PY 0.01466 -0.24980 0.02529 0.42161 -0.06965
|
|
111 5PZ 0.13401 0.08945 0.02840 0.19372 -0.20767
|
|
112 6D 0 0.04553 0.04461 -0.04519 -0.17869 -0.03320
|
|
113 6D+1 -0.00527 0.03772 0.21147 -0.09863 0.33746
|
|
114 6D-1 0.09474 -0.03792 -0.13746 0.18760 -0.12643
|
|
115 6D+2 0.02370 0.29600 0.13150 -0.03070 -0.01415
|
|
116 6D-2 -0.23761 0.26062 0.07138 -0.53124 0.24630
|
|
101 102 103 104 105
|
|
V V V V V
|
|
Eigenvalues -- 5.95202 5.99422 5.99462 6.19760 6.21075
|
|
1 1 N 1S -0.05411 -0.09249 -0.03038 -0.13969 -0.02125
|
|
2 2S 0.00723 -0.19474 -0.40873 -0.53973 -0.61381
|
|
3 3S 0.17761 0.11997 -0.14334 0.11798 -0.31080
|
|
4 4S -0.77760 0.79181 0.18322 -0.40437 -1.37656
|
|
5 5PX -0.41804 0.02633 0.05386 -0.07293 0.11973
|
|
6 5PY 0.22952 -0.53029 0.04638 0.05474 0.14470
|
|
7 5PZ 0.01017 -0.16891 -0.26439 0.00989 0.06962
|
|
8 6PX 1.13139 -0.20541 -0.06324 -0.00061 0.14483
|
|
9 6PY -0.67961 1.61792 -0.10830 -0.18179 -0.83241
|
|
10 6PZ -0.14298 0.45461 0.65614 -0.42076 -0.59148
|
|
11 7PX 0.36120 -0.16334 0.10410 0.26365 -0.02608
|
|
12 7PY -0.27735 0.22802 -0.12103 -0.21982 0.03689
|
|
13 7PZ -0.15206 0.29857 0.09305 -0.09378 -0.64070
|
|
14 8D 0 -0.09210 -0.17983 0.19090 0.05068 -0.05557
|
|
15 8D+1 0.41330 -0.02945 -0.34105 0.14100 -0.03905
|
|
16 8D-1 0.05027 0.11018 -0.16466 -0.00413 -0.10445
|
|
17 8D+2 0.04280 -0.08234 0.30575 0.26597 -0.08462
|
|
18 8D-2 -0.15605 -0.08788 0.04424 -0.01646 0.24325
|
|
19 9D 0 0.00537 0.12030 0.04224 0.18233 -0.36522
|
|
20 9D+1 0.31418 -0.11684 -0.13576 0.25567 0.23872
|
|
21 9D-1 -0.26528 0.74065 0.24141 0.00594 0.07479
|
|
22 9D+2 -0.51329 0.30676 -0.15734 -0.19218 0.51930
|
|
23 9D-2 0.48848 -0.20190 -0.13767 0.05953 0.22922
|
|
24 10F 0 -0.22558 -0.20708 0.15708 0.41102 0.12556
|
|
25 10F+1 0.17643 0.33249 0.25353 -0.31705 0.50340
|
|
26 10F-1 0.03159 0.32860 0.20392 0.34099 0.07052
|
|
27 10F+2 0.13753 0.18415 0.16005 -0.48096 0.22205
|
|
28 10F-2 0.39604 0.12447 -0.46267 0.16121 0.12360
|
|
29 10F+3 0.18228 0.01937 -0.13770 -0.49045 -0.47779
|
|
30 10F-3 0.03720 0.24301 0.14817 -0.09161 -0.09482
|
|
31 2 N 1S 0.05411 0.09249 -0.03038 -0.13969 0.02125
|
|
32 2S -0.00723 0.19474 -0.40873 -0.53973 0.61381
|
|
33 3S -0.17761 -0.11997 -0.14334 0.11798 0.31080
|
|
34 4S 0.77760 -0.79181 0.18322 -0.40437 1.37656
|
|
35 5PX -0.41804 0.02633 -0.05386 0.07293 0.11973
|
|
36 5PY 0.22952 -0.53029 -0.04638 -0.05474 0.14470
|
|
37 5PZ -0.01017 0.16891 -0.26439 0.00989 -0.06962
|
|
38 6PX 1.13139 -0.20541 0.06324 0.00061 0.14483
|
|
39 6PY -0.67961 1.61792 0.10830 0.18179 -0.83241
|
|
40 6PZ 0.14298 -0.45461 0.65614 -0.42076 0.59148
|
|
41 7PX 0.36120 -0.16334 -0.10410 -0.26365 -0.02608
|
|
42 7PY -0.27735 0.22802 0.12103 0.21982 0.03689
|
|
43 7PZ 0.15206 -0.29857 0.09305 -0.09378 0.64070
|
|
44 8D 0 0.09210 0.17983 0.19090 0.05068 0.05557
|
|
45 8D+1 0.41330 -0.02945 0.34105 -0.14100 -0.03905
|
|
46 8D-1 0.05027 0.11018 0.16466 0.00413 -0.10445
|
|
47 8D+2 -0.04280 0.08234 0.30575 0.26597 0.08462
|
|
48 8D-2 0.15605 0.08788 0.04424 -0.01646 -0.24325
|
|
49 9D 0 -0.00537 -0.12030 0.04224 0.18233 0.36522
|
|
50 9D+1 0.31418 -0.11684 0.13576 -0.25567 0.23872
|
|
51 9D-1 -0.26528 0.74065 -0.24141 -0.00594 0.07479
|
|
52 9D+2 0.51329 -0.30676 -0.15734 -0.19218 -0.51930
|
|
53 9D-2 -0.48848 0.20190 -0.13767 0.05953 -0.22922
|
|
54 10F 0 0.22558 0.20708 0.15708 0.41102 -0.12556
|
|
55 10F+1 0.17643 0.33249 -0.25353 0.31705 0.50340
|
|
56 10F-1 0.03159 0.32860 -0.20392 -0.34099 0.07052
|
|
57 10F+2 -0.13753 -0.18415 0.16005 -0.48096 -0.22205
|
|
58 10F-2 -0.39604 -0.12447 -0.46267 0.16121 -0.12360
|
|
59 10F+3 0.18228 0.01937 0.13770 0.49045 -0.47779
|
|
60 10F-3 0.03720 0.24301 -0.14817 0.09161 -0.09482
|
|
61 3 H 1S -0.11568 -0.42779 -0.26456 -0.36336 -0.21943
|
|
62 2S 0.36438 -0.68153 -0.08245 0.60307 1.48389
|
|
63 3S 0.08392 0.02162 0.00956 0.03760 0.11070
|
|
64 4PX -0.31600 0.04877 0.20414 0.18046 -0.30020
|
|
65 4PY 0.04817 -0.05135 0.17246 -0.01653 0.05302
|
|
66 4PZ 0.16874 0.46549 0.09471 0.16424 -0.04461
|
|
67 5PX -0.45022 0.07061 0.03921 -0.10524 -0.35398
|
|
68 5PY 0.01082 -0.31651 0.02816 -0.12756 -0.21147
|
|
69 5PZ -0.07415 0.12928 -0.19064 -0.43108 -0.58929
|
|
70 6D 0 -0.25335 -0.20605 0.39536 0.14239 0.16619
|
|
71 6D+1 0.56892 0.04750 -0.13522 -0.06105 0.43318
|
|
72 6D-1 -0.08581 0.32529 -0.06935 0.21102 0.02349
|
|
73 6D+2 0.20976 -0.30568 -0.00774 0.01683 0.06348
|
|
74 6D-2 0.20738 0.20129 -0.00209 -0.12615 0.16205
|
|
75 4 H 1S 0.32117 -0.15953 -0.05723 -0.17208 -0.44779
|
|
76 2S 0.86068 -0.56319 0.27335 0.43093 0.62916
|
|
77 3S 0.07586 -0.04413 -0.01794 0.03085 0.01440
|
|
78 4PX 0.15153 -0.23050 0.04779 -0.20851 0.01260
|
|
79 4PY -0.13210 -0.11531 0.01776 0.24054 0.36588
|
|
80 4PZ 0.19191 -0.26782 -0.24992 0.31730 -0.12230
|
|
81 5PX 0.12917 -0.09486 0.24523 0.18362 0.54121
|
|
82 5PY 0.00560 -0.14059 0.01362 0.08743 0.11493
|
|
83 5PZ 0.23426 -0.33217 -0.17041 0.26798 0.18922
|
|
84 6D 0 0.26404 -0.19656 -0.21247 0.11573 -0.13480
|
|
85 6D+1 0.17795 -0.41120 -0.36800 0.45362 0.08687
|
|
86 6D-1 0.00816 0.02578 0.04180 -0.11561 0.14379
|
|
87 6D+2 -0.18209 -0.15754 0.25580 0.01883 0.56127
|
|
88 6D-2 0.02951 -0.29184 0.01697 0.33790 0.20469
|
|
89 5 H 1S 0.11568 0.42779 -0.26456 -0.36336 0.21943
|
|
90 2S -0.36438 0.68153 -0.08245 0.60307 -1.48389
|
|
91 3S -0.08392 -0.02162 0.00956 0.03760 -0.11070
|
|
92 4PX -0.31600 0.04877 -0.20414 -0.18046 -0.30020
|
|
93 4PY 0.04817 -0.05135 -0.17246 0.01653 0.05302
|
|
94 4PZ -0.16874 -0.46549 0.09471 0.16424 0.04461
|
|
95 5PX -0.45022 0.07061 -0.03921 0.10524 -0.35398
|
|
96 5PY 0.01082 -0.31651 -0.02816 0.12756 -0.21147
|
|
97 5PZ 0.07415 -0.12928 -0.19064 -0.43108 0.58929
|
|
98 6D 0 0.25335 0.20605 0.39536 0.14239 -0.16619
|
|
99 6D+1 0.56892 0.04750 0.13522 0.06105 0.43318
|
|
100 6D-1 -0.08581 0.32529 0.06935 -0.21102 0.02349
|
|
101 6D+2 -0.20976 0.30568 -0.00774 0.01683 -0.06348
|
|
102 6D-2 -0.20738 -0.20129 -0.00209 -0.12615 -0.16205
|
|
103 6 H 1S -0.32117 0.15953 -0.05723 -0.17208 0.44779
|
|
104 2S -0.86068 0.56319 0.27335 0.43093 -0.62916
|
|
105 3S -0.07586 0.04413 -0.01794 0.03085 -0.01440
|
|
106 4PX 0.15153 -0.23050 -0.04779 0.20851 0.01260
|
|
107 4PY -0.13210 -0.11531 -0.01776 -0.24054 0.36588
|
|
108 4PZ -0.19191 0.26782 -0.24992 0.31730 0.12230
|
|
109 5PX 0.12917 -0.09486 -0.24523 -0.18362 0.54121
|
|
110 5PY 0.00560 -0.14059 -0.01362 -0.08743 0.11493
|
|
111 5PZ -0.23426 0.33217 -0.17041 0.26798 -0.18922
|
|
112 6D 0 -0.26404 0.19656 -0.21247 0.11573 0.13480
|
|
113 6D+1 0.17795 -0.41120 0.36800 -0.45362 0.08687
|
|
114 6D-1 0.00816 0.02578 -0.04180 0.11561 0.14379
|
|
115 6D+2 0.18209 0.15754 0.25580 0.01883 -0.56127
|
|
116 6D-2 -0.02951 0.29184 0.01697 0.33790 -0.20469
|
|
106 107 108 109 110
|
|
V V V V V
|
|
Eigenvalues -- 6.23008 6.24086 6.33365 6.42940 6.51062
|
|
1 1 N 1S -0.10770 -0.00003 -0.15813 -0.11485 -0.03153
|
|
2 2S -0.60510 -0.34104 -0.63125 -0.10410 -0.24532
|
|
3 3S -0.06988 -0.22600 0.12121 0.33040 -0.06251
|
|
4 4S -0.79604 -0.87076 -0.55715 0.82107 -0.12916
|
|
5 5PX 0.14191 -0.08019 0.07472 -0.07323 -0.13551
|
|
6 5PY -0.12940 -0.11063 0.03928 0.15423 0.00882
|
|
7 5PZ 0.01528 -0.21178 0.13657 0.00532 -0.10775
|
|
8 6PX -0.09253 0.48160 0.49986 -0.42458 0.39185
|
|
9 6PY 0.14920 -0.30635 -0.03901 0.51000 -0.15490
|
|
10 6PZ -0.43510 -0.06075 -0.04453 0.10842 0.17371
|
|
11 7PX 0.20894 0.36498 0.14478 -0.09572 0.21041
|
|
12 7PY -0.06926 0.06749 -0.26090 -0.43673 0.10002
|
|
13 7PZ -0.17297 -0.06946 -0.23690 0.16038 0.25149
|
|
14 8D 0 -0.02653 -0.21486 0.25643 0.19514 -0.05332
|
|
15 8D+1 0.14314 -0.06167 0.13836 0.25511 -0.02413
|
|
16 8D-1 0.03083 -0.34451 0.24336 0.05250 -0.17381
|
|
17 8D+2 -0.17586 -0.16273 0.11778 0.62660 -0.03871
|
|
18 8D-2 0.02145 -0.12771 0.10180 -0.26287 -0.15309
|
|
19 9D 0 0.11684 0.48697 -0.46553 -0.21874 0.71861
|
|
20 9D+1 0.34170 0.59003 0.31858 -0.12566 -0.01524
|
|
21 9D-1 -0.50461 0.08746 -0.18317 -0.02597 0.37039
|
|
22 9D+2 0.05771 0.08742 0.08019 -0.68254 -0.23893
|
|
23 9D-2 -0.23680 0.58439 0.10505 0.35724 -0.04082
|
|
24 10F 0 0.31407 0.34130 -0.17211 -0.02968 0.79505
|
|
25 10F+1 -0.09488 0.39739 0.58179 0.01142 -0.02039
|
|
26 10F-1 0.07174 0.08877 -0.08865 0.18820 -0.02506
|
|
27 10F+2 -0.66667 0.01241 0.08589 0.02295 0.55698
|
|
28 10F-2 0.36546 0.33048 0.35635 0.12994 -0.01794
|
|
29 10F+3 0.03161 0.40482 -0.32608 0.57729 0.28608
|
|
30 10F-3 0.29989 -0.09282 0.30984 0.20991 0.19517
|
|
31 2 N 1S 0.10770 -0.00003 -0.15813 -0.11485 0.03153
|
|
32 2S 0.60510 -0.34104 -0.63125 -0.10410 0.24532
|
|
33 3S 0.06988 -0.22600 0.12121 0.33040 0.06251
|
|
34 4S 0.79604 -0.87076 -0.55715 0.82107 0.12916
|
|
35 5PX 0.14191 0.08019 -0.07472 0.07323 -0.13551
|
|
36 5PY -0.12940 0.11063 -0.03928 -0.15423 0.00882
|
|
37 5PZ -0.01528 -0.21178 0.13657 0.00532 0.10775
|
|
38 6PX -0.09253 -0.48160 -0.49986 0.42458 0.39185
|
|
39 6PY 0.14920 0.30635 0.03901 -0.51000 -0.15490
|
|
40 6PZ 0.43510 -0.06075 -0.04453 0.10842 -0.17371
|
|
41 7PX 0.20894 -0.36498 -0.14478 0.09572 0.21041
|
|
42 7PY -0.06926 -0.06749 0.26090 0.43673 0.10002
|
|
43 7PZ 0.17297 -0.06946 -0.23690 0.16038 -0.25149
|
|
44 8D 0 0.02653 -0.21486 0.25643 0.19514 0.05332
|
|
45 8D+1 0.14314 0.06167 -0.13836 -0.25511 -0.02413
|
|
46 8D-1 0.03083 0.34451 -0.24336 -0.05250 -0.17381
|
|
47 8D+2 0.17586 -0.16273 0.11778 0.62660 0.03871
|
|
48 8D-2 -0.02145 -0.12771 0.10180 -0.26287 0.15309
|
|
49 9D 0 -0.11684 0.48697 -0.46553 -0.21874 -0.71861
|
|
50 9D+1 0.34170 -0.59003 -0.31858 0.12566 -0.01524
|
|
51 9D-1 -0.50461 -0.08746 0.18317 0.02597 0.37039
|
|
52 9D+2 -0.05771 0.08742 0.08019 -0.68254 0.23893
|
|
53 9D-2 0.23680 0.58439 0.10505 0.35724 0.04082
|
|
54 10F 0 -0.31407 0.34130 -0.17211 -0.02968 -0.79505
|
|
55 10F+1 -0.09488 -0.39739 -0.58179 -0.01142 -0.02039
|
|
56 10F-1 0.07174 -0.08877 0.08865 -0.18820 -0.02506
|
|
57 10F+2 0.66667 0.01241 0.08589 0.02295 -0.55698
|
|
58 10F-2 -0.36546 0.33048 0.35635 0.12994 0.01794
|
|
59 10F+3 0.03161 -0.40482 0.32608 -0.57729 0.28608
|
|
60 10F-3 0.29989 0.09282 -0.30984 -0.20991 0.19517
|
|
61 3 H 1S -0.25502 -0.62248 -0.04537 0.07316 -0.42694
|
|
62 2S 0.84057 0.66044 0.36239 -0.53365 -0.21560
|
|
63 3S 0.04168 0.04979 0.07921 -0.06488 -0.03347
|
|
64 4PX 0.07321 -0.17427 -0.35237 0.03466 0.14591
|
|
65 4PY 0.04369 0.24847 0.06957 -0.10122 0.41570
|
|
66 4PZ 0.10601 0.09280 0.29093 0.15747 0.02006
|
|
67 5PX -0.17800 -0.38254 -0.27252 0.06043 0.03801
|
|
68 5PY -0.10803 -0.18369 -0.07023 0.23754 0.07432
|
|
69 5PZ -0.50699 -0.44476 -0.02668 0.18379 -0.18421
|
|
70 6D 0 0.13521 0.32852 -0.33413 -0.12321 0.45573
|
|
71 6D+1 0.01205 0.45422 0.37432 -0.03438 0.03381
|
|
72 6D-1 0.17081 0.08445 -0.11452 -0.08689 -0.23546
|
|
73 6D+2 0.03810 0.11638 0.10710 0.08365 0.03815
|
|
74 6D-2 0.00383 0.09330 0.18494 -0.03814 -0.13829
|
|
75 4 H 1S -0.52878 -0.07646 -0.56216 0.33456 0.17714
|
|
76 2S 0.61631 1.03689 0.93360 -0.78740 0.55921
|
|
77 3S 0.14328 0.06913 0.02213 -0.01524 0.02938
|
|
78 4PX -0.38335 0.02376 -0.19109 -0.26485 0.05724
|
|
79 4PY 0.00715 0.02830 0.06210 -0.18774 -0.21469
|
|
80 4PZ 0.30429 0.22300 -0.13530 0.01086 0.09469
|
|
81 5PX 0.34656 0.39074 0.67858 -0.41888 0.14757
|
|
82 5PY -0.31085 -0.18080 -0.08570 0.23018 -0.17317
|
|
83 5PZ 0.37869 0.28938 0.21267 -0.14179 0.03012
|
|
84 6D 0 0.04153 0.07015 -0.09912 0.30747 -0.00751
|
|
85 6D+1 0.54871 0.24727 0.06542 -0.13511 0.02378
|
|
86 6D-1 -0.23871 -0.08398 0.09685 0.01450 -0.09626
|
|
87 6D+2 -0.07534 -0.00624 0.31201 -0.36577 -0.15499
|
|
88 6D-2 -0.24391 -0.16611 -0.14242 -0.00400 -0.20617
|
|
89 5 H 1S 0.25502 -0.62248 -0.04537 0.07316 0.42694
|
|
90 2S -0.84057 0.66044 0.36239 -0.53365 0.21560
|
|
91 3S -0.04168 0.04979 0.07921 -0.06488 0.03347
|
|
92 4PX 0.07321 0.17427 0.35237 -0.03466 0.14591
|
|
93 4PY 0.04369 -0.24847 -0.06957 0.10122 0.41570
|
|
94 4PZ -0.10601 0.09280 0.29093 0.15747 -0.02006
|
|
95 5PX -0.17800 0.38254 0.27252 -0.06043 0.03801
|
|
96 5PY -0.10803 0.18369 0.07023 -0.23754 0.07432
|
|
97 5PZ 0.50699 -0.44476 -0.02668 0.18379 0.18421
|
|
98 6D 0 -0.13521 0.32852 -0.33413 -0.12321 -0.45573
|
|
99 6D+1 0.01205 -0.45422 -0.37432 0.03438 0.03381
|
|
100 6D-1 0.17081 -0.08445 0.11452 0.08689 -0.23546
|
|
101 6D+2 -0.03810 0.11638 0.10710 0.08365 -0.03815
|
|
102 6D-2 -0.00383 0.09330 0.18494 -0.03814 0.13829
|
|
103 6 H 1S 0.52878 -0.07646 -0.56216 0.33456 -0.17714
|
|
104 2S -0.61631 1.03689 0.93360 -0.78740 -0.55921
|
|
105 3S -0.14328 0.06913 0.02213 -0.01524 -0.02938
|
|
106 4PX -0.38335 -0.02376 0.19109 0.26485 0.05724
|
|
107 4PY 0.00715 -0.02830 -0.06210 0.18774 -0.21469
|
|
108 4PZ -0.30429 0.22300 -0.13530 0.01086 -0.09469
|
|
109 5PX 0.34656 -0.39074 -0.67858 0.41888 0.14757
|
|
110 5PY -0.31085 0.18080 0.08570 -0.23018 -0.17317
|
|
111 5PZ -0.37869 0.28938 0.21267 -0.14179 -0.03012
|
|
112 6D 0 -0.04153 0.07015 -0.09912 0.30747 0.00751
|
|
113 6D+1 0.54871 -0.24727 -0.06542 0.13511 0.02378
|
|
114 6D-1 -0.23871 0.08398 -0.09685 -0.01450 -0.09626
|
|
115 6D+2 0.07534 -0.00624 0.31201 -0.36577 0.15499
|
|
116 6D-2 0.24391 -0.16611 -0.14242 -0.00400 0.20617
|
|
111 112 113 114 115
|
|
V V V V V
|
|
Eigenvalues -- 6.61723 7.05857 7.16757 7.31711 12.04337
|
|
1 1 N 1S -0.00218 -0.01497 -0.01379 -0.00670 1.22899
|
|
2 2S -0.09005 0.48425 -0.06631 -0.06452 5.30997
|
|
3 3S -0.04223 0.39943 0.01574 -0.01558 -1.79656
|
|
4 4S 0.08356 0.44607 -0.08852 -0.14146 3.83434
|
|
5 5PX -0.20300 0.05880 0.16485 -0.18814 0.16817
|
|
6 5PY 0.03941 -0.60292 0.00622 -0.00359 -0.21471
|
|
7 5PZ -0.09394 -0.07595 0.20720 -0.16181 -0.16485
|
|
8 6PX -0.10470 -0.74399 -1.77184 2.10961 -1.76873
|
|
9 6PY -0.28752 2.58022 -0.19372 0.06668 1.56059
|
|
10 6PZ -0.56751 0.69728 -1.88646 1.90605 1.50316
|
|
11 7PX -0.16064 -0.36372 -0.46962 0.68483 -0.92864
|
|
12 7PY -0.03485 0.86023 0.02235 0.07464 0.66524
|
|
13 7PZ -0.16199 0.42345 -0.42085 0.67465 0.79829
|
|
14 8D 0 -0.33142 0.22325 -0.58624 0.60934 0.04863
|
|
15 8D+1 -0.04200 0.21404 -0.02927 -0.00413 0.21523
|
|
16 8D-1 -0.21091 0.12527 -0.33356 0.32201 0.12361
|
|
17 8D+2 0.14906 0.45743 0.33606 -0.40999 0.17303
|
|
18 8D-2 -0.14927 -0.07349 -0.24380 0.33948 -0.06884
|
|
19 9D 0 0.28359 0.81519 -0.72334 0.66644 0.28432
|
|
20 9D+1 -0.02097 0.41516 -0.02714 0.00373 0.73676
|
|
21 9D-1 0.81383 0.14276 -0.42781 0.53825 0.40677
|
|
22 9D+2 -0.34259 1.30977 0.51920 -0.48575 0.75783
|
|
23 9D-2 0.52916 0.01048 -0.60315 0.39386 -0.51207
|
|
24 10F 0 0.14303 0.36298 -0.13185 0.11063 0.32303
|
|
25 10F+1 -0.30596 0.24511 0.07920 -0.08308 0.34478
|
|
26 10F-1 0.59347 -0.29908 -0.41586 0.46058 0.15357
|
|
27 10F+2 -0.22690 -0.09587 0.02786 0.00799 -0.16749
|
|
28 10F-2 -0.04222 0.14542 -0.04909 0.01361 0.19665
|
|
29 10F+3 -0.12164 -0.21526 -0.31567 0.10309 -0.27470
|
|
30 10F-3 -0.46594 -0.53462 0.27911 -0.33655 0.20469
|
|
31 2 N 1S 0.00218 0.01497 -0.01379 0.00670 1.22899
|
|
32 2S 0.09005 -0.48425 -0.06631 0.06452 5.30997
|
|
33 3S 0.04223 -0.39943 0.01574 0.01558 -1.79656
|
|
34 4S -0.08356 -0.44607 -0.08852 0.14146 3.83434
|
|
35 5PX -0.20300 0.05880 -0.16485 -0.18814 -0.16817
|
|
36 5PY 0.03941 -0.60292 -0.00622 -0.00359 0.21471
|
|
37 5PZ 0.09394 0.07595 0.20720 0.16181 -0.16485
|
|
38 6PX -0.10470 -0.74399 1.77184 2.10961 1.76873
|
|
39 6PY -0.28752 2.58022 0.19372 0.06668 -1.56059
|
|
40 6PZ 0.56751 -0.69728 -1.88646 -1.90605 1.50316
|
|
41 7PX -0.16064 -0.36372 0.46962 0.68483 0.92864
|
|
42 7PY -0.03485 0.86023 -0.02235 0.07464 -0.66524
|
|
43 7PZ 0.16199 -0.42345 -0.42085 -0.67465 0.79829
|
|
44 8D 0 0.33142 -0.22325 -0.58624 -0.60934 0.04863
|
|
45 8D+1 -0.04200 0.21404 0.02927 -0.00413 -0.21523
|
|
46 8D-1 -0.21091 0.12527 0.33356 0.32201 -0.12361
|
|
47 8D+2 -0.14906 -0.45743 0.33606 0.40999 0.17303
|
|
48 8D-2 0.14927 0.07349 -0.24380 -0.33948 -0.06884
|
|
49 9D 0 -0.28359 -0.81519 -0.72334 -0.66644 0.28432
|
|
50 9D+1 -0.02097 0.41516 0.02714 0.00373 -0.73676
|
|
51 9D-1 0.81383 0.14276 0.42781 0.53825 -0.40677
|
|
52 9D+2 0.34259 -1.30977 0.51920 0.48575 0.75783
|
|
53 9D-2 -0.52916 -0.01048 -0.60315 -0.39386 -0.51207
|
|
54 10F 0 -0.14303 -0.36298 -0.13185 -0.11063 0.32303
|
|
55 10F+1 -0.30596 0.24511 -0.07920 -0.08308 -0.34478
|
|
56 10F-1 0.59347 -0.29908 0.41586 0.46058 -0.15357
|
|
57 10F+2 0.22690 0.09587 0.02786 -0.00799 -0.16749
|
|
58 10F-2 0.04222 -0.14542 -0.04909 -0.01361 0.19665
|
|
59 10F+3 -0.12164 -0.21526 0.31567 0.10309 0.27470
|
|
60 10F-3 -0.46594 -0.53462 -0.27911 -0.33655 -0.20469
|
|
61 3 H 1S -0.53560 -0.28961 0.45639 -0.36208 -0.24346
|
|
62 2S 0.68973 -1.64625 2.26510 -2.50209 -3.90255
|
|
63 3S 0.11595 -0.11300 -0.02078 -0.11422 -0.25968
|
|
64 4PX 0.20850 0.02698 -0.25884 0.24376 0.13621
|
|
65 4PY -0.16508 0.29898 -0.28165 0.20839 0.29186
|
|
66 4PZ 0.05816 0.40364 -0.75488 0.72886 0.62752
|
|
67 5PX -0.05435 0.20361 -0.24402 0.25769 0.39787
|
|
68 5PY -0.52754 0.31796 -0.37565 0.45488 0.79443
|
|
69 5PZ -0.43853 0.62714 -0.98299 1.12610 1.65740
|
|
70 6D 0 0.15150 -0.18112 0.39858 -0.42590 -0.43778
|
|
71 6D+1 -0.05495 -0.04534 0.26406 -0.28278 -0.17725
|
|
72 6D-1 0.52963 -0.27389 0.27178 -0.28514 -0.40707
|
|
73 6D+2 -0.19182 0.09189 0.00476 -0.00121 0.07604
|
|
74 6D-2 -0.00287 -0.10498 0.11541 -0.07816 -0.05932
|
|
75 4 H 1S 0.56134 -0.20002 -0.49598 0.36015 -0.29025
|
|
76 2S -0.51390 -1.71305 -2.09413 2.69100 -4.33427
|
|
77 3S -0.11968 -0.15089 0.03788 0.13871 -0.16959
|
|
78 4PX 0.16243 -0.39085 -0.74192 0.78479 -0.73211
|
|
79 4PY 0.19305 0.25194 0.23018 -0.12871 0.24015
|
|
80 4PZ 0.22088 0.01332 -0.25218 0.22486 -0.10727
|
|
81 5PX -0.35318 -0.72911 -0.92121 1.23452 -1.96011
|
|
82 5PY 0.43236 0.36578 0.19744 -0.43211 0.59014
|
|
83 5PZ -0.05300 -0.14212 -0.22372 0.27054 -0.53167
|
|
84 6D 0 0.19571 0.20202 0.15144 -0.23755 0.31076
|
|
85 6D+1 0.07168 0.00370 -0.25815 0.27648 -0.21587
|
|
86 6D-1 -0.03064 0.06142 0.06860 -0.07034 0.09845
|
|
87 6D+2 0.00212 -0.16333 -0.33048 0.46724 -0.47181
|
|
88 6D-2 0.50549 0.32841 0.19621 -0.22073 0.34190
|
|
89 5 H 1S 0.53560 0.28961 0.45639 0.36208 -0.24346
|
|
90 2S -0.68973 1.64625 2.26510 2.50209 -3.90255
|
|
91 3S -0.11595 0.11300 -0.02078 0.11422 -0.25968
|
|
92 4PX 0.20850 0.02698 0.25884 0.24376 -0.13621
|
|
93 4PY -0.16508 0.29898 0.28165 0.20839 -0.29186
|
|
94 4PZ -0.05816 -0.40364 -0.75488 -0.72886 0.62752
|
|
95 5PX -0.05435 0.20361 0.24402 0.25769 -0.39787
|
|
96 5PY -0.52754 0.31796 0.37565 0.45488 -0.79443
|
|
97 5PZ 0.43853 -0.62714 -0.98299 -1.12610 1.65740
|
|
98 6D 0 -0.15150 0.18112 0.39858 0.42590 -0.43778
|
|
99 6D+1 -0.05495 -0.04534 -0.26406 -0.28278 0.17725
|
|
100 6D-1 0.52963 -0.27389 -0.27178 -0.28514 0.40707
|
|
101 6D+2 0.19182 -0.09189 0.00476 0.00121 0.07604
|
|
102 6D-2 0.00287 0.10498 0.11541 0.07816 -0.05932
|
|
103 6 H 1S -0.56134 0.20002 -0.49598 -0.36015 -0.29025
|
|
104 2S 0.51390 1.71305 -2.09413 -2.69100 -4.33427
|
|
105 3S 0.11968 0.15089 0.03788 -0.13871 -0.16959
|
|
106 4PX 0.16243 -0.39085 0.74192 0.78479 0.73211
|
|
107 4PY 0.19305 0.25194 -0.23018 -0.12871 -0.24015
|
|
108 4PZ -0.22088 -0.01332 -0.25218 -0.22486 -0.10727
|
|
109 5PX -0.35318 -0.72911 0.92121 1.23452 1.96011
|
|
110 5PY 0.43236 0.36578 -0.19744 -0.43211 -0.59014
|
|
111 5PZ 0.05300 0.14212 -0.22372 -0.27054 -0.53167
|
|
112 6D 0 -0.19571 -0.20202 0.15144 0.23755 0.31076
|
|
113 6D+1 0.07168 0.00370 0.25815 0.27648 0.21587
|
|
114 6D-1 -0.03064 0.06142 -0.06860 -0.07034 -0.09845
|
|
115 6D+2 -0.00212 0.16333 -0.33048 -0.46724 -0.47181
|
|
116 6D-2 -0.50549 -0.32841 0.19621 0.22073 0.34190
|
|
116
|
|
V
|
|
Eigenvalues -- 13.14750
|
|
1 1 N 1S 1.30983
|
|
2 2S 5.51437
|
|
3 3S -2.14419
|
|
4 4S 4.57875
|
|
5 5PX 0.11790
|
|
6 5PY 0.17235
|
|
7 5PZ -0.12392
|
|
8 6PX -1.31638
|
|
9 6PY 0.16136
|
|
10 6PZ 1.39133
|
|
11 7PX -0.70256
|
|
12 7PY -0.02969
|
|
13 7PZ 0.80259
|
|
14 8D 0 0.05084
|
|
15 8D+1 0.17709
|
|
16 8D-1 0.09005
|
|
17 8D+2 0.11747
|
|
18 8D-2 -0.08507
|
|
19 9D 0 -0.10518
|
|
20 9D+1 0.59389
|
|
21 9D-1 0.62517
|
|
22 9D+2 -0.23382
|
|
23 9D-2 -0.22650
|
|
24 10F 0 0.25679
|
|
25 10F+1 0.27173
|
|
26 10F-1 0.43559
|
|
27 10F+2 -0.14138
|
|
28 10F-2 0.17457
|
|
29 10F+3 -0.15479
|
|
30 10F-3 0.46150
|
|
31 2 N 1S -1.30983
|
|
32 2S -5.51437
|
|
33 3S 2.14419
|
|
34 4S -4.57875
|
|
35 5PX 0.11790
|
|
36 5PY 0.17235
|
|
37 5PZ 0.12392
|
|
38 6PX -1.31638
|
|
39 6PY 0.16136
|
|
40 6PZ -1.39133
|
|
41 7PX -0.70256
|
|
42 7PY -0.02969
|
|
43 7PZ -0.80259
|
|
44 8D 0 -0.05084
|
|
45 8D+1 0.17709
|
|
46 8D-1 0.09005
|
|
47 8D+2 -0.11747
|
|
48 8D-2 0.08507
|
|
49 9D 0 0.10518
|
|
50 9D+1 0.59389
|
|
51 9D-1 0.62517
|
|
52 9D+2 0.23382
|
|
53 9D-2 0.22650
|
|
54 10F 0 -0.25679
|
|
55 10F+1 0.27173
|
|
56 10F-1 0.43559
|
|
57 10F+2 0.14138
|
|
58 10F-2 -0.17457
|
|
59 10F+3 -0.15479
|
|
60 10F-3 0.46150
|
|
61 3 H 1S -0.22202
|
|
62 2S -3.59646
|
|
63 3S -0.18335
|
|
64 4PX 0.10544
|
|
65 4PY 0.20509
|
|
66 4PZ 0.61747
|
|
67 5PX 0.50117
|
|
68 5PY 0.54416
|
|
69 5PZ 1.62110
|
|
70 6D 0 -0.47431
|
|
71 6D+1 -0.21593
|
|
72 6D-1 -0.31637
|
|
73 6D+2 0.06379
|
|
74 6D-2 -0.09930
|
|
75 4 H 1S -0.17131
|
|
76 2S -3.32793
|
|
77 3S -0.29214
|
|
78 4PX -0.58240
|
|
79 4PY 0.15479
|
|
80 4PZ -0.09545
|
|
81 5PX -1.53120
|
|
82 5PY 0.50238
|
|
83 5PZ -0.36718
|
|
84 6D 0 0.29436
|
|
85 6D+1 -0.17568
|
|
86 6D-1 0.03157
|
|
87 6D+2 -0.38656
|
|
88 6D-2 0.27657
|
|
89 5 H 1S 0.22202
|
|
90 2S 3.59646
|
|
91 3S 0.18335
|
|
92 4PX 0.10544
|
|
93 4PY 0.20509
|
|
94 4PZ -0.61747
|
|
95 5PX 0.50117
|
|
96 5PY 0.54416
|
|
97 5PZ -1.62110
|
|
98 6D 0 0.47431
|
|
99 6D+1 -0.21593
|
|
100 6D-1 -0.31637
|
|
101 6D+2 -0.06379
|
|
102 6D-2 0.09930
|
|
103 6 H 1S 0.17131
|
|
104 2S 3.32793
|
|
105 3S 0.29214
|
|
106 4PX -0.58240
|
|
107 4PY 0.15479
|
|
108 4PZ 0.09545
|
|
109 5PX -1.53120
|
|
110 5PY 0.50238
|
|
111 5PZ 0.36718
|
|
112 6D 0 -0.29436
|
|
113 6D+1 -0.17568
|
|
114 6D-1 0.03157
|
|
115 6D+2 0.38656
|
|
116 6D-2 -0.27657
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 0.99457
|
|
2 2S -0.10247 0.23392
|
|
3 3S 0.01748 0.05877 0.01680
|
|
4 4S -0.05066 0.13297 0.03432 0.08748
|
|
5 5PX -0.00747 0.01915 0.00597 0.03037 0.08028
|
|
6 5PY -0.00732 0.01414 0.00483 0.01773 0.00710
|
|
7 5PZ 0.00853 -0.02232 -0.00703 -0.02607 -0.01454
|
|
8 6PX -0.00711 0.02330 0.00747 0.03810 0.10048
|
|
9 6PY -0.00479 0.01369 0.00525 0.02067 0.00901
|
|
10 6PZ 0.00795 -0.02698 -0.00875 -0.03310 -0.02196
|
|
11 7PX -0.01353 0.03661 0.01076 0.04310 0.07367
|
|
12 7PY -0.00863 0.02188 0.00693 0.02273 0.01922
|
|
13 7PZ 0.01431 -0.03928 -0.01173 -0.03884 -0.03561
|
|
14 8D 0 0.00015 -0.00036 -0.00007 0.00019 0.00168
|
|
15 8D+1 -0.00065 0.00181 0.00048 0.00123 0.00053
|
|
16 8D-1 -0.00035 0.00093 0.00024 0.00100 0.00071
|
|
17 8D+2 0.00014 -0.00016 0.00001 -0.00014 -0.00243
|
|
18 8D-2 0.00032 -0.00090 -0.00025 -0.00016 0.00086
|
|
19 9D 0 0.00066 -0.00123 -0.00027 -0.00032 0.00148
|
|
20 9D+1 -0.00092 0.00241 0.00067 0.00212 0.00206
|
|
21 9D-1 -0.00087 0.00208 0.00058 0.00257 0.00102
|
|
22 9D+2 0.00063 -0.00066 -0.00005 -0.00052 -0.00389
|
|
23 9D-2 0.00108 -0.00265 -0.00075 -0.00159 -0.00139
|
|
24 10F 0 -0.00011 0.00050 0.00012 0.00031 -0.00037
|
|
25 10F+1 -0.00011 0.00047 0.00010 0.00009 -0.00048
|
|
26 10F-1 -0.00047 0.00121 0.00027 0.00046 -0.00021
|
|
27 10F+2 0.00007 -0.00026 -0.00005 0.00019 0.00063
|
|
28 10F-2 -0.00016 0.00072 0.00020 0.00059 0.00042
|
|
29 10F+3 0.00014 -0.00056 -0.00015 -0.00024 -0.00034
|
|
30 10F-3 -0.00058 0.00148 0.00034 0.00055 -0.00036
|
|
31 2 N 1S 0.00180 -0.00285 -0.00049 0.00548 -0.00030
|
|
32 2S -0.00285 0.00617 0.00015 -0.01312 -0.00022
|
|
33 3S -0.00049 0.00015 -0.00034 -0.00369 -0.00021
|
|
34 4S 0.00548 -0.01312 -0.00369 -0.00671 0.01272
|
|
35 5PX 0.00030 0.00022 0.00021 -0.01272 -0.00320
|
|
36 5PY -0.01219 0.03186 0.00708 0.01195 -0.00073
|
|
37 5PZ -0.00113 0.00361 0.00131 -0.01066 -0.00039
|
|
38 6PX 0.00006 0.00098 0.00047 -0.01601 -0.00303
|
|
39 6PY -0.01482 0.04173 0.00928 0.01513 -0.00090
|
|
40 6PZ -0.00155 0.00500 0.00174 -0.01380 -0.00006
|
|
41 7PX 0.00051 0.00000 0.00010 -0.01622 -0.01288
|
|
42 7PY -0.00482 0.01482 0.00334 0.00142 0.00160
|
|
43 7PZ -0.00359 0.01078 0.00324 -0.00670 -0.00090
|
|
44 8D 0 0.00053 -0.00149 -0.00033 -0.00070 0.00039
|
|
45 8D+1 -0.00012 0.00035 0.00009 0.00017 -0.00002
|
|
46 8D-1 0.00006 -0.00026 -0.00012 -0.00049 -0.00065
|
|
47 8D+2 0.00114 -0.00317 -0.00076 -0.00190 -0.00041
|
|
48 8D-2 -0.00037 0.00104 0.00029 0.00112 0.00189
|
|
49 9D 0 0.00079 -0.00256 -0.00057 -0.00139 0.00010
|
|
50 9D+1 0.00000 -0.00004 -0.00002 -0.00049 -0.00015
|
|
51 9D-1 0.00014 0.00001 -0.00011 -0.00118 -0.00149
|
|
52 9D+2 0.00182 -0.00568 -0.00136 -0.00352 -0.00140
|
|
53 9D-2 -0.00085 0.00243 0.00066 0.00196 0.00357
|
|
54 10F 0 -0.00010 0.00029 0.00008 0.00020 0.00021
|
|
55 10F+1 0.00007 -0.00020 -0.00006 0.00006 -0.00023
|
|
56 10F-1 0.00035 -0.00084 -0.00019 -0.00023 -0.00013
|
|
57 10F+2 -0.00009 0.00021 0.00006 0.00046 0.00024
|
|
58 10F-2 0.00005 -0.00019 -0.00005 0.00000 0.00014
|
|
59 10F+3 0.00014 -0.00029 -0.00009 -0.00038 -0.00083
|
|
60 10F-3 0.00037 -0.00095 -0.00022 -0.00023 -0.00012
|
|
61 3 H 1S -0.01388 0.03241 0.00786 0.01736 0.01072
|
|
62 2S -0.01429 0.03098 0.00744 0.01819 0.02385
|
|
63 3S -0.00025 -0.00149 -0.00055 0.00052 0.00805
|
|
64 4PX 0.00009 -0.00007 0.00002 0.00052 0.00164
|
|
65 4PY 0.00052 -0.00111 -0.00023 -0.00025 -0.00023
|
|
66 4PZ 0.00204 -0.00441 -0.00111 -0.00276 -0.00204
|
|
67 5PX -0.00016 0.00073 0.00029 0.00191 0.00414
|
|
68 5PY 0.00091 -0.00213 -0.00048 -0.00066 -0.00199
|
|
69 5PZ 0.00218 -0.00528 -0.00141 -0.00387 -0.00591
|
|
70 6D 0 -0.00067 0.00086 0.00022 0.00076 0.00113
|
|
71 6D+1 -0.00001 -0.00020 -0.00007 -0.00031 -0.00042
|
|
72 6D-1 -0.00039 0.00049 0.00010 0.00021 0.00055
|
|
73 6D+2 0.00010 -0.00022 -0.00005 -0.00011 -0.00028
|
|
74 6D-2 -0.00006 0.00006 0.00001 -0.00004 -0.00010
|
|
75 4 H 1S -0.01421 0.03406 0.00842 0.01072 -0.04347
|
|
76 2S -0.01489 0.03408 0.00851 0.00636 -0.06604
|
|
77 3S -0.00064 0.00015 0.00003 -0.00378 -0.02108
|
|
78 4PX -0.00212 0.00464 0.00118 0.00211 -0.00352
|
|
79 4PY 0.00040 -0.00087 -0.00017 0.00007 0.00204
|
|
80 4PZ -0.00003 -0.00004 -0.00006 -0.00065 -0.00178
|
|
81 5PX -0.00214 0.00520 0.00139 0.00286 -0.00403
|
|
82 5PY 0.00045 -0.00106 -0.00023 -0.00027 0.00171
|
|
83 5PZ 0.00019 -0.00087 -0.00034 -0.00211 -0.00489
|
|
84 6D 0 0.00040 -0.00058 -0.00015 -0.00034 0.00045
|
|
85 6D+1 0.00002 -0.00026 -0.00008 -0.00044 -0.00106
|
|
86 6D-1 0.00006 -0.00010 -0.00002 0.00002 0.00026
|
|
87 6D+2 -0.00061 0.00077 0.00020 0.00037 -0.00084
|
|
88 6D-2 0.00031 -0.00043 -0.00009 -0.00008 0.00081
|
|
89 5 H 1S 0.00122 -0.00302 -0.00041 -0.00703 0.00349
|
|
90 2S 0.00076 -0.00213 0.00014 -0.00608 0.00701
|
|
91 3S -0.00129 0.00346 0.00131 0.00267 0.00595
|
|
92 4PX 0.00006 -0.00010 -0.00001 -0.00056 -0.00011
|
|
93 4PY -0.00007 0.00018 0.00003 -0.00042 -0.00003
|
|
94 4PZ -0.00032 0.00078 0.00017 0.00077 -0.00024
|
|
95 5PX -0.00009 0.00032 0.00011 -0.00107 -0.00031
|
|
96 5PY -0.00040 0.00039 0.00002 -0.00068 -0.00064
|
|
97 5PZ -0.00046 0.00123 0.00031 0.00079 0.00044
|
|
98 6D 0 0.00018 -0.00032 -0.00006 -0.00009 0.00006
|
|
99 6D+1 -0.00002 0.00000 -0.00001 0.00018 0.00005
|
|
100 6D-1 0.00003 0.00004 0.00002 0.00020 0.00010
|
|
101 6D+2 0.00012 -0.00007 -0.00001 0.00001 0.00001
|
|
102 6D-2 -0.00002 0.00003 0.00001 -0.00005 0.00006
|
|
103 6 H 1S 0.00329 -0.00863 -0.00225 -0.01344 -0.00583
|
|
104 2S 0.00563 -0.01518 -0.00404 -0.02036 -0.01390
|
|
105 3S 0.00115 -0.00341 -0.00083 -0.00468 -0.00549
|
|
106 4PX -0.00048 0.00122 0.00032 0.00134 0.00050
|
|
107 4PY -0.00019 0.00045 0.00009 -0.00019 0.00007
|
|
108 4PZ 0.00004 -0.00004 0.00000 -0.00058 -0.00019
|
|
109 5PX -0.00038 0.00098 0.00027 0.00061 0.00008
|
|
110 5PY -0.00056 0.00128 0.00028 0.00063 0.00077
|
|
111 5PZ 0.00000 0.00012 0.00006 -0.00125 -0.00039
|
|
112 6D 0 -0.00004 0.00015 0.00004 0.00007 -0.00004
|
|
113 6D+1 -0.00004 0.00003 0.00000 0.00025 0.00013
|
|
114 6D-1 -0.00004 0.00005 0.00001 -0.00004 0.00005
|
|
115 6D+2 0.00028 -0.00061 -0.00015 -0.00045 -0.00041
|
|
116 6D-2 0.00006 -0.00011 -0.00002 0.00004 -0.00010
|
|
6 7 8 9 10
|
|
6 5PY 0.05466
|
|
7 5PZ -0.00748 0.08171
|
|
8 6PX 0.00943 -0.02239 0.12601
|
|
9 6PY 0.07228 -0.00965 0.01202 0.09570
|
|
10 6PZ -0.01057 0.10284 -0.03275 -0.01371 0.12964
|
|
11 7PX 0.01479 -0.03701 0.09327 0.01888 -0.04966
|
|
12 7PY 0.04114 -0.02558 0.02539 0.05420 -0.03350
|
|
13 7PZ -0.01679 0.07751 -0.04831 -0.02156 0.09861
|
|
14 8D 0 0.00164 0.00272 0.00195 0.00217 0.00329
|
|
15 8D+1 0.00065 -0.00047 0.00068 0.00082 -0.00060
|
|
16 8D-1 0.00112 0.00099 0.00082 0.00147 0.00119
|
|
17 8D+2 0.00271 -0.00039 -0.00297 0.00359 -0.00042
|
|
18 8D-2 -0.00064 0.00067 0.00102 -0.00083 0.00082
|
|
19 9D 0 0.00319 0.00415 0.00164 0.00425 0.00505
|
|
20 9D+1 0.00124 -0.00133 0.00263 0.00160 -0.00177
|
|
21 9D-1 0.00276 -0.00076 0.00128 0.00364 -0.00103
|
|
22 9D+2 0.00580 -0.00013 -0.00477 0.00772 -0.00010
|
|
23 9D-2 -0.00195 0.00127 -0.00183 -0.00254 0.00169
|
|
24 10F 0 0.00006 -0.00006 -0.00046 0.00008 -0.00005
|
|
25 10F+1 0.00003 0.00083 -0.00065 0.00003 0.00106
|
|
26 10F-1 -0.00087 0.00048 -0.00030 -0.00118 0.00063
|
|
27 10F+2 0.00003 -0.00057 0.00082 0.00005 -0.00074
|
|
28 10F-2 0.00037 -0.00041 0.00054 0.00047 -0.00053
|
|
29 10F+3 0.00002 0.00005 -0.00043 0.00003 0.00008
|
|
30 10F-3 -0.00104 0.00034 -0.00048 -0.00142 0.00047
|
|
31 2 N 1S 0.01219 -0.00113 -0.00006 0.01482 -0.00155
|
|
32 2S -0.03186 0.00361 -0.00098 -0.04173 0.00500
|
|
33 3S -0.00708 0.00131 -0.00047 -0.00928 0.00174
|
|
34 4S -0.01195 -0.01066 0.01601 -0.01513 -0.01380
|
|
35 5PX -0.00073 0.00039 -0.00303 -0.00090 0.00006
|
|
36 5PY -0.04529 0.00155 -0.00140 -0.06097 0.00310
|
|
37 5PZ -0.00155 -0.00298 0.00001 -0.00247 -0.00372
|
|
38 6PX -0.00140 -0.00001 -0.00256 -0.00180 -0.00058
|
|
39 6PY -0.06097 0.00247 -0.00180 -0.08204 0.00464
|
|
40 6PZ -0.00310 -0.00372 0.00058 -0.00464 -0.00465
|
|
41 7PX -0.00542 -0.00070 -0.01506 -0.00727 -0.00067
|
|
42 7PY -0.03305 -0.00607 0.00229 -0.04436 -0.00700
|
|
43 7PZ -0.00537 -0.01459 0.00016 -0.00766 -0.01821
|
|
44 8D 0 0.00138 -0.00036 0.00051 0.00186 -0.00050
|
|
45 8D+1 -0.00020 -0.00001 -0.00002 -0.00028 -0.00001
|
|
46 8D-1 -0.00099 0.00198 -0.00091 -0.00132 0.00252
|
|
47 8D+2 0.00217 0.00016 -0.00045 0.00296 0.00013
|
|
48 8D-2 -0.00022 -0.00061 0.00237 -0.00032 -0.00083
|
|
49 9D 0 0.00290 -0.00037 0.00017 0.00389 -0.00053
|
|
50 9D+1 -0.00071 0.00058 -0.00020 -0.00095 0.00073
|
|
51 9D-1 -0.00237 0.00446 -0.00210 -0.00317 0.00570
|
|
52 9D+2 0.00488 0.00083 -0.00167 0.00662 0.00093
|
|
53 9D-2 -0.00078 -0.00102 0.00449 -0.00109 -0.00142
|
|
54 10F 0 0.00004 -0.00063 0.00030 0.00006 -0.00081
|
|
55 10F+1 0.00000 0.00018 -0.00030 0.00000 0.00024
|
|
56 10F-1 0.00093 0.00028 -0.00017 0.00125 0.00033
|
|
57 10F+2 0.00011 -0.00065 0.00033 0.00015 -0.00082
|
|
58 10F-2 0.00018 0.00004 0.00017 0.00024 0.00004
|
|
59 10F+3 -0.00022 0.00028 -0.00105 -0.00029 0.00040
|
|
60 10F-3 0.00113 0.00014 -0.00015 0.00152 0.00015
|
|
61 3 H 1S 0.01432 0.04183 0.01084 0.01821 0.05186
|
|
62 2S 0.02255 0.06407 0.02598 0.02911 0.07891
|
|
63 3S 0.00705 0.02361 0.00869 0.00937 0.02904
|
|
64 4PX -0.00015 -0.00184 0.00213 -0.00020 -0.00237
|
|
65 4PY 0.00067 -0.00238 -0.00014 0.00092 -0.00299
|
|
66 4PZ -0.00199 -0.00288 -0.00236 -0.00253 -0.00351
|
|
67 5PX -0.00004 -0.00443 0.00538 -0.00006 -0.00572
|
|
68 5PY 0.00170 -0.00295 -0.00230 0.00232 -0.00364
|
|
69 5PZ -0.00323 -0.00271 -0.00718 -0.00416 -0.00309
|
|
70 6D 0 0.00087 0.00054 0.00137 0.00113 0.00061
|
|
71 6D+1 0.00017 0.00101 -0.00058 0.00023 0.00128
|
|
72 6D-1 -0.00013 0.00100 0.00062 -0.00019 0.00124
|
|
73 6D+2 0.00023 -0.00011 -0.00035 0.00031 -0.00013
|
|
74 6D-2 -0.00007 0.00034 -0.00014 -0.00010 0.00044
|
|
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87 6D+2 0.00000 -0.00002 0.00001 0.00000 0.00100
|
|
88 6D-2 0.00000 0.00001 0.00000 0.00000 -0.00057
|
|
89 5 H 1S -0.00005 -0.00007 -0.00007 0.00000 0.00001
|
|
90 2S -0.00007 -0.00009 -0.00010 0.00001 0.00013
|
|
91 3S -0.00010 -0.00007 -0.00003 -0.00002 0.00020
|
|
92 4PX 0.00000 0.00000 0.00000 0.00000 0.00021
|
|
93 4PY 0.00000 0.00001 -0.00001 0.00000 -0.00014
|
|
94 4PZ 0.00000 0.00001 0.00000 0.00000 0.00009
|
|
95 5PX 0.00000 0.00001 -0.00001 0.00000 0.00059
|
|
96 5PY 0.00001 0.00003 -0.00002 0.00001 -0.00034
|
|
97 5PZ -0.00003 0.00000 0.00000 -0.00001 0.00001
|
|
98 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00002
|
|
99 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00013
|
|
100 6D-1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
101 6D+2 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
102 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
103 6 H 1S 0.00013 -0.00003 0.00009 -0.00005 0.00433
|
|
104 2S 0.00029 -0.00001 0.00017 -0.00005 0.00868
|
|
105 3S 0.00009 -0.00003 0.00007 -0.00002 0.00474
|
|
106 4PX -0.00002 0.00001 -0.00001 0.00000 -0.00027
|
|
107 4PY 0.00000 0.00001 0.00000 0.00000 -0.00011
|
|
108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00024
|
|
109 5PX -0.00003 0.00000 -0.00002 0.00001 -0.00007
|
|
110 5PY -0.00001 0.00001 -0.00001 0.00000 -0.00060
|
|
111 5PZ 0.00000 0.00001 -0.00001 0.00000 0.00062
|
|
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
113 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00017
|
|
114 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00004
|
|
115 6D+2 0.00001 0.00000 0.00001 0.00000 0.00023
|
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
76 77 78 79 80
|
|
76 2S 0.08601
|
|
77 3S 0.02574 0.00830
|
|
78 4PX 0.00554 0.00156 0.00039
|
|
79 4PY -0.00176 -0.00047 -0.00010 0.00008
|
|
80 4PZ 0.00100 0.00031 0.00005 -0.00004 0.00007
|
|
81 5PX 0.00800 0.00233 0.00056 -0.00013 -0.00002
|
|
82 5PY -0.00174 -0.00042 -0.00011 0.00009 0.00000
|
|
83 5PZ 0.00293 0.00094 0.00014 -0.00010 0.00018
|
|
84 6D 0 -0.00090 -0.00026 -0.00006 0.00002 0.00000
|
|
85 6D+1 0.00080 0.00026 0.00004 -0.00002 0.00003
|
|
86 6D-1 -0.00019 -0.00005 -0.00001 0.00001 -0.00001
|
|
87 6D+2 0.00162 0.00050 0.00011 -0.00002 0.00000
|
|
88 6D-2 -0.00088 -0.00024 -0.00005 0.00003 -0.00001
|
|
89 5 H 1S 0.00349 0.00111 0.00014 0.00027 -0.00022
|
|
90 2S 0.00477 0.00120 0.00029 0.00049 -0.00035
|
|
91 3S 0.00237 0.00040 0.00024 0.00024 -0.00029
|
|
92 4PX 0.00056 0.00019 0.00002 0.00001 0.00000
|
|
93 4PY -0.00007 -0.00009 -0.00002 -0.00001 0.00000
|
|
94 4PZ -0.00007 -0.00007 0.00000 -0.00003 0.00001
|
|
95 5PX 0.00138 0.00044 0.00006 0.00001 0.00001
|
|
96 5PY -0.00066 -0.00038 -0.00006 -0.00005 0.00004
|
|
97 5PZ 0.00020 0.00004 0.00001 -0.00003 -0.00003
|
|
98 6D 0 0.00005 0.00003 0.00001 0.00001 0.00000
|
|
99 6D+1 -0.00029 -0.00009 -0.00002 0.00000 0.00000
|
|
100 6D-1 0.00001 0.00003 0.00001 0.00001 0.00000
|
|
101 6D+2 0.00017 0.00007 0.00001 0.00000 0.00000
|
|
102 6D-2 -0.00005 -0.00002 0.00000 0.00000 0.00000
|
|
103 6 H 1S 0.00868 0.00474 0.00027 0.00011 0.00024
|
|
104 2S 0.01498 0.00781 0.00053 0.00008 0.00059
|
|
105 3S 0.00781 0.00337 0.00040 0.00004 0.00020
|
|
106 4PX -0.00053 -0.00040 -0.00001 -0.00002 -0.00002
|
|
107 4PY -0.00008 -0.00004 -0.00002 -0.00002 0.00000
|
|
108 4PZ 0.00059 0.00020 0.00002 0.00000 0.00000
|
|
109 5PX 0.00014 -0.00029 0.00001 -0.00004 -0.00003
|
|
110 5PY -0.00102 -0.00037 -0.00006 -0.00002 -0.00001
|
|
111 5PZ 0.00147 0.00049 0.00006 0.00001 0.00001
|
|
112 6D 0 0.00009 -0.00001 0.00001 0.00000 0.00000
|
|
113 6D+1 -0.00035 -0.00013 -0.00002 0.00000 0.00000
|
|
114 6D-1 -0.00005 -0.00002 0.00000 0.00000 0.00000
|
|
115 6D+2 0.00034 0.00019 0.00001 0.00000 0.00002
|
|
116 6D-2 0.00015 0.00004 0.00001 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 5PX 0.00099
|
|
82 5PY -0.00021 0.00016
|
|
83 5PZ 0.00000 -0.00001 0.00044
|
|
84 6D 0 -0.00012 0.00003 0.00001 0.00001
|
|
85 6D+1 0.00003 -0.00001 0.00008 0.00000 0.00002
|
|
86 6D-1 -0.00001 0.00001 -0.00002 0.00000 0.00000
|
|
87 6D+2 0.00018 -0.00002 0.00002 -0.00002 0.00001
|
|
88 6D-2 -0.00009 0.00005 -0.00002 0.00001 -0.00001
|
|
89 5 H 1S 0.00102 0.00009 -0.00035 -0.00008 -0.00005
|
|
90 2S 0.00163 0.00026 -0.00061 -0.00013 -0.00009
|
|
91 3S 0.00096 0.00009 -0.00064 -0.00010 -0.00010
|
|
92 4PX 0.00004 0.00002 0.00001 0.00000 0.00000
|
|
93 4PY -0.00001 -0.00003 0.00000 0.00000 0.00000
|
|
94 4PZ -0.00007 -0.00001 0.00002 0.00000 0.00000
|
|
95 5PX 0.00007 0.00005 0.00004 0.00000 0.00001
|
|
96 5PY -0.00013 -0.00007 0.00009 0.00001 0.00001
|
|
97 5PZ -0.00003 -0.00003 -0.00009 0.00000 -0.00001
|
|
98 6D 0 0.00003 0.00001 -0.00001 0.00000 0.00000
|
|
99 6D+1 -0.00003 -0.00001 0.00000 0.00000 0.00000
|
|
100 6D-1 0.00000 0.00001 -0.00001 0.00000 0.00000
|
|
101 6D+2 0.00002 0.00001 -0.00001 0.00000 0.00000
|
|
102 6D-2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
103 6 H 1S 0.00007 0.00060 0.00062 0.00004 0.00017
|
|
104 2S -0.00014 0.00102 0.00147 0.00009 0.00035
|
|
105 3S 0.00029 0.00037 0.00049 -0.00001 0.00013
|
|
106 4PX 0.00001 -0.00006 -0.00006 -0.00001 -0.00002
|
|
107 4PY -0.00004 -0.00002 -0.00001 0.00000 0.00000
|
|
108 4PZ 0.00003 0.00001 0.00001 0.00000 0.00000
|
|
109 5PX 0.00010 -0.00012 -0.00007 -0.00002 -0.00002
|
|
110 5PY -0.00012 -0.00003 -0.00005 0.00001 -0.00001
|
|
111 5PZ 0.00007 0.00005 0.00004 0.00000 0.00001
|
|
112 6D 0 0.00002 -0.00001 0.00000 0.00000 0.00000
|
|
113 6D+1 -0.00002 -0.00001 -0.00001 0.00000 0.00000
|
|
114 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
115 6D+2 0.00000 0.00003 0.00004 0.00000 0.00001
|
|
116 6D-2 0.00003 0.00000 0.00001 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 6D-1 0.00000
|
|
87 6D+2 0.00000 0.00004
|
|
88 6D-2 0.00000 -0.00001 0.00002
|
|
89 5 H 1S 0.00000 0.00015 0.00006 0.03737
|
|
90 2S 0.00001 0.00024 0.00011 0.05569 0.08555
|
|
91 3S 0.00002 0.00016 0.00004 0.01831 0.02924
|
|
92 4PX 0.00000 0.00002 0.00000 0.00089 0.00117
|
|
93 4PY 0.00000 -0.00001 -0.00001 0.00149 0.00219
|
|
94 4PZ 0.00000 -0.00001 -0.00001 -0.00344 -0.00513
|
|
95 5PX 0.00000 0.00004 0.00001 0.00185 0.00244
|
|
96 5PY -0.00001 -0.00004 -0.00001 0.00193 0.00295
|
|
97 5PZ 0.00000 0.00001 -0.00001 -0.00442 -0.00701
|
|
98 6D 0 0.00000 0.00000 0.00000 0.00093 0.00148
|
|
99 6D+1 0.00000 -0.00001 0.00000 -0.00056 -0.00084
|
|
100 6D-1 0.00000 0.00000 0.00000 -0.00075 -0.00115
|
|
101 6D+2 0.00000 0.00001 0.00000 -0.00008 -0.00013
|
|
102 6D-2 0.00000 0.00000 0.00000 0.00018 0.00026
|
|
103 6 H 1S 0.00004 0.00023 0.00010 -0.00520 -0.01573
|
|
104 2S 0.00005 0.00034 0.00015 -0.01738 -0.03682
|
|
105 3S 0.00002 0.00019 0.00004 -0.00655 -0.01229
|
|
106 4PX 0.00000 -0.00001 -0.00001 0.00070 0.00186
|
|
107 4PY 0.00000 0.00000 0.00000 -0.00053 -0.00114
|
|
108 4PZ 0.00000 0.00002 0.00000 0.00078 0.00098
|
|
109 5PX -0.00001 0.00000 -0.00003 0.00307 0.00554
|
|
110 5PY 0.00000 -0.00003 0.00000 -0.00161 -0.00277
|
|
111 5PZ 0.00000 0.00004 0.00001 0.00150 0.00181
|
|
112 6D 0 0.00000 0.00000 0.00000 0.00043 0.00076
|
|
113 6D+1 0.00000 -0.00001 0.00000 -0.00012 -0.00008
|
|
114 6D-1 0.00000 0.00000 0.00000 -0.00002 -0.00007
|
|
115 6D+2 0.00000 0.00001 0.00000 -0.00045 -0.00084
|
|
116 6D-2 0.00000 0.00000 0.00000 0.00043 0.00079
|
|
91 92 93 94 95
|
|
91 3S 0.01117
|
|
92 4PX 0.00040 0.00007
|
|
93 4PY 0.00070 0.00004 0.00009
|
|
94 4PZ -0.00160 -0.00005 -0.00012 0.00035
|
|
95 5PX 0.00085 0.00016 0.00010 -0.00009 0.00040
|
|
96 5PY 0.00080 0.00002 0.00015 -0.00017 0.00005
|
|
97 5PZ -0.00211 0.00001 -0.00014 0.00050 0.00007
|
|
98 6D 0 0.00049 0.00000 0.00002 -0.00010 -0.00001
|
|
99 6D+1 -0.00030 -0.00003 -0.00003 0.00004 -0.00007
|
|
100 6D-1 -0.00037 -0.00001 -0.00004 0.00007 -0.00002
|
|
101 6D+2 -0.00002 0.00000 -0.00001 0.00001 0.00001
|
|
102 6D-2 0.00009 0.00001 0.00001 -0.00001 0.00002
|
|
103 6 H 1S -0.00804 0.00078 -0.00049 0.00059 0.00178
|
|
104 2S -0.01637 0.00092 -0.00116 0.00174 0.00218
|
|
105 3S -0.00476 0.00028 -0.00045 0.00069 0.00070
|
|
106 4PX 0.00097 -0.00005 0.00007 -0.00005 -0.00010
|
|
107 4PY -0.00045 0.00003 0.00000 0.00007 0.00008
|
|
108 4PZ 0.00033 0.00007 0.00004 -0.00004 0.00017
|
|
109 5PX 0.00231 0.00002 0.00021 -0.00023 0.00007
|
|
110 5PY -0.00100 -0.00001 -0.00004 0.00017 -0.00002
|
|
111 5PZ 0.00063 0.00017 0.00009 -0.00005 0.00042
|
|
112 6D 0 0.00030 0.00001 0.00003 -0.00003 0.00001
|
|
113 6D+1 -0.00003 -0.00003 -0.00001 0.00000 -0.00007
|
|
114 6D-1 -0.00003 0.00001 0.00000 0.00001 0.00001
|
|
115 6D+2 -0.00037 0.00000 -0.00004 0.00003 0.00000
|
|
116 6D-2 0.00030 0.00000 0.00001 -0.00005 -0.00001
|
|
96 97 98 99 100
|
|
96 5PY 0.00031
|
|
97 5PZ -0.00030 0.00089
|
|
98 6D 0 0.00004 -0.00017 0.00004
|
|
99 6D+1 -0.00002 0.00003 -0.00001 0.00001
|
|
100 6D-1 -0.00007 0.00010 -0.00002 0.00001 0.00002
|
|
101 6D+2 -0.00003 0.00002 0.00000 0.00000 0.00001
|
|
102 6D-2 0.00002 -0.00001 0.00000 0.00000 0.00000
|
|
103 6 H 1S -0.00170 0.00251 -0.00046 -0.00011 0.00045
|
|
104 2S -0.00301 0.00459 -0.00088 -0.00004 0.00085
|
|
105 3S -0.00112 0.00158 -0.00028 -0.00002 0.00030
|
|
106 4PX 0.00019 -0.00020 0.00004 0.00000 -0.00005
|
|
107 4PY -0.00003 0.00020 -0.00004 0.00000 0.00001
|
|
108 4PZ 0.00002 0.00003 -0.00001 -0.00003 -0.00001
|
|
109 5PX 0.00039 -0.00042 0.00008 -0.00005 -0.00012
|
|
110 5PY -0.00006 0.00030 -0.00007 0.00002 0.00003
|
|
111 5PZ 0.00001 0.00015 -0.00003 -0.00007 -0.00001
|
|
112 6D 0 0.00005 -0.00006 0.00001 -0.00001 -0.00001
|
|
113 6D+1 0.00002 -0.00005 0.00001 0.00001 0.00000
|
|
114 6D-1 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
115 6D+2 -0.00008 0.00006 -0.00001 0.00000 0.00002
|
|
116 6D-2 0.00003 -0.00010 0.00002 0.00000 -0.00001
|
|
101 102 103 104 105
|
|
101 6D+2 0.00000
|
|
102 6D-2 0.00000 0.00000
|
|
103 6 H 1S 0.00021 0.00000 0.03750
|
|
104 2S 0.00033 -0.00006 0.05562 0.08601
|
|
105 3S 0.00013 -0.00003 0.01609 0.02574 0.00830
|
|
106 4PX -0.00002 0.00000 -0.00371 -0.00554 -0.00156
|
|
107 4PY 0.00000 0.00000 0.00120 0.00176 0.00047
|
|
108 4PZ 0.00000 0.00001 0.00082 0.00100 0.00031
|
|
109 5PX -0.00003 0.00002 -0.00498 -0.00800 -0.00233
|
|
110 5PY 0.00000 0.00000 0.00107 0.00174 0.00042
|
|
111 5PZ 0.00001 0.00002 0.00224 0.00293 0.00094
|
|
112 6D 0 0.00000 0.00000 -0.00055 -0.00090 -0.00026
|
|
113 6D+1 0.00000 0.00000 -0.00055 -0.00080 -0.00026
|
|
114 6D-1 0.00000 0.00000 0.00014 0.00019 0.00005
|
|
115 6D+2 0.00001 0.00000 0.00100 0.00162 0.00050
|
|
116 6D-2 0.00000 0.00000 -0.00057 -0.00088 -0.00024
|
|
106 107 108 109 110
|
|
106 4PX 0.00039
|
|
107 4PY -0.00010 0.00008
|
|
108 4PZ -0.00005 0.00004 0.00007
|
|
109 5PX 0.00056 -0.00013 0.00002 0.00099
|
|
110 5PY -0.00011 0.00009 0.00000 -0.00021 0.00016
|
|
111 5PZ -0.00014 0.00010 0.00018 0.00000 0.00001
|
|
112 6D 0 0.00006 -0.00002 0.00000 0.00012 -0.00003
|
|
113 6D+1 0.00004 -0.00002 -0.00003 0.00003 -0.00001
|
|
114 6D-1 -0.00001 0.00001 0.00001 -0.00001 0.00001
|
|
115 6D+2 -0.00011 0.00002 0.00000 -0.00018 0.00002
|
|
116 6D-2 0.00005 -0.00003 -0.00001 0.00009 -0.00005
|
|
111 112 113 114 115
|
|
111 5PZ 0.00044
|
|
112 6D 0 0.00001 0.00001
|
|
113 6D+1 -0.00008 0.00000 0.00002
|
|
114 6D-1 0.00002 0.00000 0.00000 0.00000
|
|
115 6D+2 0.00002 -0.00002 -0.00001 0.00000 0.00004
|
|
116 6D-2 -0.00002 0.00001 0.00001 0.00000 -0.00001
|
|
116
|
|
116 6D-2 0.00002
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 0.99457
|
|
2 2S -0.10247 0.23392
|
|
3 3S 0.01748 0.05877 0.01680
|
|
4 4S -0.05066 0.13297 0.03432 0.08748
|
|
5 5PX -0.00747 0.01915 0.00597 0.03037 0.08028
|
|
6 5PY -0.00732 0.01414 0.00483 0.01773 0.00710
|
|
7 5PZ 0.00853 -0.02232 -0.00703 -0.02607 -0.01454
|
|
8 6PX -0.00711 0.02330 0.00747 0.03810 0.10048
|
|
9 6PY -0.00479 0.01369 0.00525 0.02067 0.00901
|
|
10 6PZ 0.00795 -0.02698 -0.00875 -0.03310 -0.02196
|
|
11 7PX -0.01353 0.03661 0.01076 0.04310 0.07367
|
|
12 7PY -0.00863 0.02188 0.00693 0.02273 0.01922
|
|
13 7PZ 0.01431 -0.03928 -0.01173 -0.03884 -0.03561
|
|
14 8D 0 0.00015 -0.00036 -0.00007 0.00019 0.00168
|
|
15 8D+1 -0.00065 0.00181 0.00048 0.00123 0.00053
|
|
16 8D-1 -0.00035 0.00093 0.00024 0.00100 0.00071
|
|
17 8D+2 0.00014 -0.00016 0.00001 -0.00014 -0.00243
|
|
18 8D-2 0.00032 -0.00090 -0.00025 -0.00016 0.00086
|
|
19 9D 0 0.00066 -0.00123 -0.00027 -0.00032 0.00148
|
|
20 9D+1 -0.00092 0.00241 0.00067 0.00212 0.00206
|
|
21 9D-1 -0.00087 0.00208 0.00058 0.00257 0.00102
|
|
22 9D+2 0.00063 -0.00066 -0.00005 -0.00052 -0.00389
|
|
23 9D-2 0.00108 -0.00265 -0.00075 -0.00159 -0.00139
|
|
24 10F 0 -0.00011 0.00050 0.00012 0.00031 -0.00037
|
|
25 10F+1 -0.00011 0.00047 0.00010 0.00009 -0.00048
|
|
26 10F-1 -0.00047 0.00121 0.00027 0.00046 -0.00021
|
|
27 10F+2 0.00007 -0.00026 -0.00005 0.00019 0.00063
|
|
28 10F-2 -0.00016 0.00072 0.00020 0.00059 0.00042
|
|
29 10F+3 0.00014 -0.00056 -0.00015 -0.00024 -0.00034
|
|
30 10F-3 -0.00058 0.00148 0.00034 0.00055 -0.00036
|
|
31 2 N 1S 0.00180 -0.00285 -0.00049 0.00548 -0.00030
|
|
32 2S -0.00285 0.00617 0.00015 -0.01312 -0.00022
|
|
33 3S -0.00049 0.00015 -0.00034 -0.00369 -0.00021
|
|
34 4S 0.00548 -0.01312 -0.00369 -0.00671 0.01272
|
|
35 5PX 0.00030 0.00022 0.00021 -0.01272 -0.00320
|
|
36 5PY -0.01219 0.03186 0.00708 0.01195 -0.00073
|
|
37 5PZ -0.00113 0.00361 0.00131 -0.01066 -0.00039
|
|
38 6PX 0.00006 0.00098 0.00047 -0.01601 -0.00303
|
|
39 6PY -0.01482 0.04173 0.00928 0.01513 -0.00090
|
|
40 6PZ -0.00155 0.00500 0.00174 -0.01380 -0.00006
|
|
41 7PX 0.00051 0.00000 0.00010 -0.01622 -0.01288
|
|
42 7PY -0.00482 0.01482 0.00334 0.00142 0.00160
|
|
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115 6D+2 0.00000 0.00003 0.00004 0.00000 0.00001
|
|
116 6D-2 0.00003 0.00000 0.00001 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 6D-1 0.00000
|
|
87 6D+2 0.00000 0.00004
|
|
88 6D-2 0.00000 -0.00001 0.00002
|
|
89 5 H 1S 0.00000 0.00015 0.00006 0.03737
|
|
90 2S 0.00001 0.00024 0.00011 0.05569 0.08555
|
|
91 3S 0.00002 0.00016 0.00004 0.01831 0.02924
|
|
92 4PX 0.00000 0.00002 0.00000 0.00089 0.00117
|
|
93 4PY 0.00000 -0.00001 -0.00001 0.00149 0.00219
|
|
94 4PZ 0.00000 -0.00001 -0.00001 -0.00344 -0.00513
|
|
95 5PX 0.00000 0.00004 0.00001 0.00185 0.00244
|
|
96 5PY -0.00001 -0.00004 -0.00001 0.00193 0.00295
|
|
97 5PZ 0.00000 0.00001 -0.00001 -0.00442 -0.00701
|
|
98 6D 0 0.00000 0.00000 0.00000 0.00093 0.00148
|
|
99 6D+1 0.00000 -0.00001 0.00000 -0.00056 -0.00084
|
|
100 6D-1 0.00000 0.00000 0.00000 -0.00075 -0.00115
|
|
101 6D+2 0.00000 0.00001 0.00000 -0.00008 -0.00013
|
|
102 6D-2 0.00000 0.00000 0.00000 0.00018 0.00026
|
|
103 6 H 1S 0.00004 0.00023 0.00010 -0.00520 -0.01573
|
|
104 2S 0.00005 0.00034 0.00015 -0.01738 -0.03682
|
|
105 3S 0.00002 0.00019 0.00004 -0.00655 -0.01229
|
|
106 4PX 0.00000 -0.00001 -0.00001 0.00070 0.00186
|
|
107 4PY 0.00000 0.00000 0.00000 -0.00053 -0.00114
|
|
108 4PZ 0.00000 0.00002 0.00000 0.00078 0.00098
|
|
109 5PX -0.00001 0.00000 -0.00003 0.00307 0.00554
|
|
110 5PY 0.00000 -0.00003 0.00000 -0.00161 -0.00277
|
|
111 5PZ 0.00000 0.00004 0.00001 0.00150 0.00181
|
|
112 6D 0 0.00000 0.00000 0.00000 0.00043 0.00076
|
|
113 6D+1 0.00000 -0.00001 0.00000 -0.00012 -0.00008
|
|
114 6D-1 0.00000 0.00000 0.00000 -0.00002 -0.00007
|
|
115 6D+2 0.00000 0.00001 0.00000 -0.00045 -0.00084
|
|
116 6D-2 0.00000 0.00000 0.00000 0.00043 0.00079
|
|
91 92 93 94 95
|
|
91 3S 0.01117
|
|
92 4PX 0.00040 0.00007
|
|
93 4PY 0.00070 0.00004 0.00009
|
|
94 4PZ -0.00160 -0.00005 -0.00012 0.00035
|
|
95 5PX 0.00085 0.00016 0.00010 -0.00009 0.00040
|
|
96 5PY 0.00080 0.00002 0.00015 -0.00017 0.00005
|
|
97 5PZ -0.00211 0.00001 -0.00014 0.00050 0.00007
|
|
98 6D 0 0.00049 0.00000 0.00002 -0.00010 -0.00001
|
|
99 6D+1 -0.00030 -0.00003 -0.00003 0.00004 -0.00007
|
|
100 6D-1 -0.00037 -0.00001 -0.00004 0.00007 -0.00002
|
|
101 6D+2 -0.00002 0.00000 -0.00001 0.00001 0.00001
|
|
102 6D-2 0.00009 0.00001 0.00001 -0.00001 0.00002
|
|
103 6 H 1S -0.00804 0.00078 -0.00049 0.00059 0.00178
|
|
104 2S -0.01637 0.00092 -0.00116 0.00174 0.00218
|
|
105 3S -0.00476 0.00028 -0.00045 0.00069 0.00070
|
|
106 4PX 0.00097 -0.00005 0.00007 -0.00005 -0.00010
|
|
107 4PY -0.00045 0.00003 0.00000 0.00007 0.00008
|
|
108 4PZ 0.00033 0.00007 0.00004 -0.00004 0.00017
|
|
109 5PX 0.00231 0.00002 0.00021 -0.00023 0.00007
|
|
110 5PY -0.00100 -0.00001 -0.00004 0.00017 -0.00002
|
|
111 5PZ 0.00063 0.00017 0.00009 -0.00005 0.00042
|
|
112 6D 0 0.00030 0.00001 0.00003 -0.00003 0.00001
|
|
113 6D+1 -0.00003 -0.00003 -0.00001 0.00000 -0.00007
|
|
114 6D-1 -0.00003 0.00001 0.00000 0.00001 0.00001
|
|
115 6D+2 -0.00037 0.00000 -0.00004 0.00003 0.00000
|
|
116 6D-2 0.00030 0.00000 0.00001 -0.00005 -0.00001
|
|
96 97 98 99 100
|
|
96 5PY 0.00031
|
|
97 5PZ -0.00030 0.00089
|
|
98 6D 0 0.00004 -0.00017 0.00004
|
|
99 6D+1 -0.00002 0.00003 -0.00001 0.00001
|
|
100 6D-1 -0.00007 0.00010 -0.00002 0.00001 0.00002
|
|
101 6D+2 -0.00003 0.00002 0.00000 0.00000 0.00001
|
|
102 6D-2 0.00002 -0.00001 0.00000 0.00000 0.00000
|
|
103 6 H 1S -0.00170 0.00251 -0.00046 -0.00011 0.00045
|
|
104 2S -0.00301 0.00459 -0.00088 -0.00004 0.00085
|
|
105 3S -0.00112 0.00158 -0.00028 -0.00002 0.00030
|
|
106 4PX 0.00019 -0.00020 0.00004 0.00000 -0.00005
|
|
107 4PY -0.00003 0.00020 -0.00004 0.00000 0.00001
|
|
108 4PZ 0.00002 0.00003 -0.00001 -0.00003 -0.00001
|
|
109 5PX 0.00039 -0.00042 0.00008 -0.00005 -0.00012
|
|
110 5PY -0.00006 0.00030 -0.00007 0.00002 0.00003
|
|
111 5PZ 0.00001 0.00015 -0.00003 -0.00007 -0.00001
|
|
112 6D 0 0.00005 -0.00006 0.00001 -0.00001 -0.00001
|
|
113 6D+1 0.00002 -0.00005 0.00001 0.00001 0.00000
|
|
114 6D-1 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
115 6D+2 -0.00008 0.00006 -0.00001 0.00000 0.00002
|
|
116 6D-2 0.00003 -0.00010 0.00002 0.00000 -0.00001
|
|
101 102 103 104 105
|
|
101 6D+2 0.00000
|
|
102 6D-2 0.00000 0.00000
|
|
103 6 H 1S 0.00021 0.00000 0.03750
|
|
104 2S 0.00033 -0.00006 0.05562 0.08601
|
|
105 3S 0.00013 -0.00003 0.01609 0.02574 0.00830
|
|
106 4PX -0.00002 0.00000 -0.00371 -0.00554 -0.00156
|
|
107 4PY 0.00000 0.00000 0.00120 0.00176 0.00047
|
|
108 4PZ 0.00000 0.00001 0.00082 0.00100 0.00031
|
|
109 5PX -0.00003 0.00002 -0.00498 -0.00800 -0.00233
|
|
110 5PY 0.00000 0.00000 0.00107 0.00174 0.00042
|
|
111 5PZ 0.00001 0.00002 0.00224 0.00293 0.00094
|
|
112 6D 0 0.00000 0.00000 -0.00055 -0.00090 -0.00026
|
|
113 6D+1 0.00000 0.00000 -0.00055 -0.00080 -0.00026
|
|
114 6D-1 0.00000 0.00000 0.00014 0.00019 0.00005
|
|
115 6D+2 0.00001 0.00000 0.00100 0.00162 0.00050
|
|
116 6D-2 0.00000 0.00000 -0.00057 -0.00088 -0.00024
|
|
106 107 108 109 110
|
|
106 4PX 0.00039
|
|
107 4PY -0.00010 0.00008
|
|
108 4PZ -0.00005 0.00004 0.00007
|
|
109 5PX 0.00056 -0.00013 0.00002 0.00099
|
|
110 5PY -0.00011 0.00009 0.00000 -0.00021 0.00016
|
|
111 5PZ -0.00014 0.00010 0.00018 0.00000 0.00001
|
|
112 6D 0 0.00006 -0.00002 0.00000 0.00012 -0.00003
|
|
113 6D+1 0.00004 -0.00002 -0.00003 0.00003 -0.00001
|
|
114 6D-1 -0.00001 0.00001 0.00001 -0.00001 0.00001
|
|
115 6D+2 -0.00011 0.00002 0.00000 -0.00018 0.00002
|
|
116 6D-2 0.00005 -0.00003 -0.00001 0.00009 -0.00005
|
|
111 112 113 114 115
|
|
111 5PZ 0.00044
|
|
112 6D 0 0.00001 0.00001
|
|
113 6D+1 -0.00008 0.00000 0.00002
|
|
114 6D-1 0.00002 0.00000 0.00000 0.00000
|
|
115 6D+2 0.00002 -0.00002 -0.00001 0.00000 0.00004
|
|
116 6D-2 -0.00002 0.00001 0.00001 0.00000 -0.00001
|
|
116
|
|
116 6D-2 0.00002
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 N 1S 1.98913
|
|
2 2S -0.02103 0.46784
|
|
3 3S 0.01832 0.08914 0.03359
|
|
4 4S -0.01493 0.22120 0.03624 0.17495
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.16057
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.12248
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03201
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.00000 -0.00006 0.00000 0.00045 0.00000
|
|
32 2S -0.00006 0.00207 0.00002 -0.00834 0.00000
|
|
33 3S 0.00000 0.00002 -0.00001 -0.00122 0.00000
|
|
34 4S 0.00045 -0.00834 -0.00122 -0.00694 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
36 5PY 0.00000 0.00397 0.00015 0.00186 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 -0.00016
|
|
39 6PY -0.00080 0.02361 0.00263 0.00876 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 -0.00175
|
|
42 7PY -0.00088 0.01589 0.00224 0.00171 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00011 0.00001 0.00003 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00040 0.00003 0.00012 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
49 9D 0 -0.00006 0.00092 0.00016 0.00028 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 -0.00025 0.00352 0.00066 0.00121 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00072
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 -0.00001 0.00011 0.00002 0.00001 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
60 10F-3 -0.00001 0.00016 0.00003 0.00001 0.00000
|
|
61 3 H 1S -0.00030 0.01488 0.00143 0.01014 0.00054
|
|
62 2S -0.00202 0.02916 0.00407 0.02219 0.00167
|
|
63 3S -0.00003 -0.00143 -0.00029 0.00077 0.00019
|
|
64 4PX 0.00000 0.00001 0.00000 -0.00003 0.00011
|
|
65 4PY -0.00001 0.00021 0.00003 0.00003 0.00001
|
|
66 4PZ -0.00010 0.00208 0.00036 0.00072 0.00023
|
|
67 5PX 0.00001 -0.00019 -0.00006 -0.00037 0.00103
|
|
68 5PY -0.00010 0.00093 0.00017 0.00021 0.00011
|
|
69 5PZ -0.00058 0.00562 0.00121 0.00301 0.00080
|
|
70 6D 0 -0.00010 0.00028 0.00010 0.00007 0.00023
|
|
71 6D+1 0.00000 -0.00003 -0.00001 -0.00001 0.00010
|
|
72 6D-1 -0.00005 0.00013 0.00004 0.00002 0.00007
|
|
73 6D+2 0.00000 0.00001 0.00000 0.00000 0.00003
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
75 4 H 1S -0.00031 0.01580 0.00157 0.00629 0.00932
|
|
76 2S -0.00213 0.03226 0.00469 0.00779 0.01955
|
|
77 3S -0.00009 0.00014 0.00002 -0.00562 0.00210
|
|
78 4PX -0.00011 0.00228 0.00040 0.00057 0.00138
|
|
79 4PY -0.00001 0.00013 0.00002 -0.00001 0.00031
|
|
80 4PZ 0.00000 0.00000 0.00000 -0.00004 0.00019
|
|
81 5PX -0.00059 0.00574 0.00124 0.00230 0.00122
|
|
82 5PY -0.00004 0.00036 0.00006 0.00007 0.00031
|
|
83 5PZ 0.00001 -0.00021 -0.00007 -0.00037 0.00063
|
|
84 6D 0 -0.00004 0.00012 0.00004 0.00002 0.00010
|
|
85 6D+1 0.00000 -0.00004 -0.00002 -0.00002 0.00026
|
|
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
87 6D+2 -0.00009 0.00024 0.00009 0.00003 0.00027
|
|
88 6D-2 -0.00003 0.00009 0.00003 0.00000 0.00028
|
|
89 5 H 1S 0.00000 -0.00002 0.00000 -0.00071 0.00000
|
|
90 2S 0.00000 -0.00022 0.00000 -0.00203 -0.00002
|
|
91 3S -0.00006 0.00128 0.00024 0.00191 -0.00005
|
|
92 4PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
93 4PY 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
94 4PZ 0.00000 -0.00001 0.00000 -0.00003 0.00000
|
|
95 5PX 0.00000 0.00001 0.00000 -0.00005 0.00000
|
|
96 5PY 0.00000 0.00007 0.00000 -0.00026 0.00000
|
|
97 5PZ 0.00000 -0.00012 -0.00001 -0.00016 0.00000
|
|
98 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 6D-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
101 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 6 H 1S 0.00000 -0.00010 0.00000 -0.00156 0.00000
|
|
104 2S 0.00003 -0.00188 -0.00015 -0.00752 -0.00023
|
|
105 3S 0.00005 -0.00136 -0.00016 -0.00353 -0.00020
|
|
106 4PX 0.00000 -0.00001 0.00000 -0.00007 0.00000
|
|
107 4PY 0.00000 0.00001 0.00000 -0.00002 0.00000
|
|
108 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
109 5PX 0.00000 -0.00012 -0.00001 -0.00014 0.00000
|
|
110 5PY -0.00001 0.00028 0.00002 0.00026 0.00003
|
|
111 5PZ 0.00000 0.00000 0.00000 -0.00006 0.00000
|
|
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 6D+2 0.00000 0.00002 0.00000 0.00002 0.00000
|
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.10933
|
|
7 5PZ 0.00000 0.16341
|
|
8 6PX 0.00000 0.00000 0.25202
|
|
9 6PY 0.08811 0.00000 0.00000 0.19139
|
|
10 6PZ 0.00000 0.12535 0.00000 0.00000 0.25929
|
|
11 7PX 0.00000 0.00000 0.12449 0.00000 0.00000
|
|
12 7PY 0.01787 0.00000 0.00000 0.07234 0.00000
|
|
13 7PZ 0.00000 0.03368 0.00000 0.00000 0.13161
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.00000 0.00000 0.00000 -0.00080 0.00000
|
|
32 2S 0.00397 0.00000 0.00000 0.02361 0.00000
|
|
33 3S 0.00015 0.00000 0.00000 0.00263 0.00000
|
|
34 4S 0.00186 0.00000 0.00000 0.00876 0.00000
|
|
35 5PX 0.00000 0.00000 -0.00016 0.00000 0.00000
|
|
36 5PY 0.00117 0.00000 0.00000 0.01679 0.00000
|
|
37 5PZ 0.00000 -0.00001 0.00000 0.00000 -0.00019
|
|
38 6PX 0.00000 0.00000 -0.00066 0.00000 0.00000
|
|
39 6PY 0.01679 0.00000 0.00000 0.06557 0.00000
|
|
40 6PZ 0.00000 -0.00019 0.00000 0.00000 -0.00120
|
|
41 7PX 0.00000 0.00000 -0.00762 0.00000 0.00000
|
|
42 7PY 0.00595 0.00000 0.00000 0.02111 0.00000
|
|
43 7PZ 0.00000 -0.00198 0.00000 0.00000 -0.00921
|
|
44 8D 0 0.00005 0.00000 0.00000 0.00025 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00002 0.00000 0.00000 0.00029
|
|
47 8D+2 0.00013 0.00000 0.00000 0.00070 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00027 0.00000 0.00000
|
|
49 9D 0 0.00059 0.00000 0.00000 0.00120 0.00000
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|
|
99 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 6 H 1S 0.00000 0.00000 0.00000 -0.00003 -0.00191
|
|
104 2S 0.00000 0.00000 0.00000 -0.00211 -0.01566
|
|
105 3S 0.00000 0.00000 0.00000 -0.00199 -0.00923
|
|
106 4PX 0.00000 0.00000 0.00000 -0.00001 -0.00021
|
|
107 4PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
108 4PZ 0.00000 0.00000 0.00000 0.00001 0.00010
|
|
109 5PX 0.00000 0.00000 0.00000 -0.00059 -0.00259
|
|
110 5PY 0.00000 0.00000 0.00000 0.00002 0.00009
|
|
111 5PZ 0.00000 0.00000 0.00000 0.00028 0.00081
|
|
112 6D 0 0.00000 0.00000 0.00000 0.00001 0.00003
|
|
113 6D+1 0.00000 0.00000 0.00000 0.00001 0.00001
|
|
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 6D+2 0.00000 0.00000 0.00000 -0.00001 -0.00007
|
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
91 92 93 94 95
|
|
91 3S 0.02233
|
|
92 4PX 0.00000 0.00014
|
|
93 4PY 0.00000 0.00000 0.00019
|
|
94 4PZ 0.00000 0.00000 0.00000 0.00070
|
|
95 5PX 0.00000 0.00020 0.00000 0.00000 0.00080
|
|
96 5PY 0.00000 0.00000 0.00018 0.00000 0.00000
|
|
97 5PZ 0.00000 0.00000 0.00000 0.00061 0.00000
|
|
98 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 6 H 1S -0.00244 0.00001 0.00000 -0.00001 0.00034
|
|
104 2S -0.01229 0.00010 -0.00001 -0.00019 0.00102
|
|
105 3S -0.00585 0.00003 0.00000 -0.00007 0.00028
|
|
106 4PX -0.00010 0.00000 0.00000 0.00000 0.00001
|
|
107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 4PZ 0.00003 0.00000 0.00000 0.00000 0.00003
|
|
109 5PX -0.00091 0.00000 0.00000 -0.00005 -0.00002
|
|
110 5PY 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
111 5PZ 0.00024 0.00003 0.00000 0.00001 0.00024
|
|
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 6D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 97 98 99 100
|
|
96 5PY 0.00063
|
|
97 5PZ 0.00000 0.00179
|
|
98 6D 0 0.00000 0.00000 0.00007
|
|
99 6D+1 0.00000 0.00000 0.00000 0.00003
|
|
100 6D-1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
101 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 6 H 1S -0.00002 -0.00046 -0.00001 0.00001 0.00000
|
|
104 2S -0.00010 -0.00205 -0.00004 0.00001 -0.00001
|
|
105 3S -0.00003 -0.00060 0.00000 0.00000 0.00000
|
|
106 4PX 0.00000 -0.00004 0.00000 0.00000 0.00000
|
|
107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 5PX -0.00002 -0.00024 -0.00001 -0.00001 0.00000
|
|
110 5PY -0.00002 0.00001 0.00000 0.00000 0.00000
|
|
111 5PZ 0.00000 -0.00004 0.00000 0.00001 0.00000
|
|
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 6D+1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 6D+2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 102 103 104 105
|
|
101 6D+2 0.00001
|
|
102 6D-2 0.00000 0.00000
|
|
103 6 H 1S 0.00001 0.00000 0.07500
|
|
104 2S 0.00003 0.00000 0.07857 0.17201
|
|
105 3S 0.00000 0.00000 0.01202 0.04060 0.01659
|
|
106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 107 108 109 110
|
|
106 4PX 0.00078
|
|
107 4PY 0.00000 0.00016
|
|
108 4PZ 0.00000 0.00000 0.00014
|
|
109 5PX 0.00069 0.00000 0.00000 0.00198
|
|
110 5PY 0.00000 0.00012 0.00000 0.00000 0.00033
|
|
111 5PZ 0.00000 0.00000 0.00022 0.00000 0.00000
|
|
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 112 113 114 115
|
|
111 5PZ 0.00089
|
|
112 6D 0 0.00000 0.00003
|
|
113 6D+1 0.00000 0.00000 0.00003
|
|
114 6D-1 0.00000 0.00000 0.00000 0.00000
|
|
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116
|
|
116 6D-2 0.00003
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 N 1S 1.96319 0.98160 0.98160 0.00000
|
|
2 2S 0.90593 0.45296 0.45296 0.00000
|
|
3 3S 0.19706 0.09853 0.09853 0.00000
|
|
4 4S 0.44908 0.22454 0.22454 0.00000
|
|
5 5PX 0.35456 0.17728 0.17728 0.00000
|
|
6 5PY 0.25635 0.12818 0.12818 0.00000
|
|
7 5PZ 0.35927 0.17963 0.17963 0.00000
|
|
8 6PX 0.63780 0.31890 0.31890 0.00000
|
|
9 6PY 0.52206 0.26103 0.26103 0.00000
|
|
10 6PZ 0.64681 0.32340 0.32340 0.00000
|
|
11 7PX 0.37028 0.18514 0.18514 0.00000
|
|
12 7PY 0.20280 0.10140 0.10140 0.00000
|
|
13 7PZ 0.38481 0.19240 0.19240 0.00000
|
|
14 8D 0 0.00288 0.00144 0.00144 0.00000
|
|
15 8D+1 0.00023 0.00012 0.00012 0.00000
|
|
16 8D-1 0.00156 0.00078 0.00078 0.00000
|
|
17 8D+2 0.00348 0.00174 0.00174 0.00000
|
|
18 8D-2 0.00125 0.00063 0.00063 0.00000
|
|
19 9D 0 0.01041 0.00520 0.00520 0.00000
|
|
20 9D+1 0.00052 0.00026 0.00026 0.00000
|
|
21 9D-1 0.01056 0.00528 0.00528 0.00000
|
|
22 9D+2 0.01667 0.00833 0.00833 0.00000
|
|
23 9D-2 0.00756 0.00378 0.00378 0.00000
|
|
24 10F 0 0.00032 0.00016 0.00016 0.00000
|
|
25 10F+1 0.00031 0.00016 0.00016 0.00000
|
|
26 10F-1 0.00065 0.00033 0.00033 0.00000
|
|
27 10F+2 0.00044 0.00022 0.00022 0.00000
|
|
28 10F-2 0.00006 0.00003 0.00003 0.00000
|
|
29 10F+3 0.00047 0.00024 0.00024 0.00000
|
|
30 10F-3 0.00086 0.00043 0.00043 0.00000
|
|
31 2 N 1S 1.96319 0.98160 0.98160 0.00000
|
|
32 2S 0.90593 0.45296 0.45296 0.00000
|
|
33 3S 0.19706 0.09853 0.09853 0.00000
|
|
34 4S 0.44908 0.22454 0.22454 0.00000
|
|
35 5PX 0.35456 0.17728 0.17728 0.00000
|
|
36 5PY 0.25635 0.12818 0.12818 0.00000
|
|
37 5PZ 0.35927 0.17963 0.17963 0.00000
|
|
38 6PX 0.63780 0.31890 0.31890 0.00000
|
|
39 6PY 0.52206 0.26103 0.26103 0.00000
|
|
40 6PZ 0.64681 0.32340 0.32340 0.00000
|
|
41 7PX 0.37028 0.18514 0.18514 0.00000
|
|
42 7PY 0.20280 0.10140 0.10140 0.00000
|
|
43 7PZ 0.38481 0.19240 0.19240 0.00000
|
|
44 8D 0 0.00288 0.00144 0.00144 0.00000
|
|
45 8D+1 0.00023 0.00012 0.00012 0.00000
|
|
46 8D-1 0.00156 0.00078 0.00078 0.00000
|
|
47 8D+2 0.00348 0.00174 0.00174 0.00000
|
|
48 8D-2 0.00125 0.00063 0.00063 0.00000
|
|
49 9D 0 0.01041 0.00520 0.00520 0.00000
|
|
50 9D+1 0.00052 0.00026 0.00026 0.00000
|
|
51 9D-1 0.01056 0.00528 0.00528 0.00000
|
|
52 9D+2 0.01667 0.00833 0.00833 0.00000
|
|
53 9D-2 0.00756 0.00378 0.00378 0.00000
|
|
54 10F 0 0.00032 0.00016 0.00016 0.00000
|
|
55 10F+1 0.00031 0.00016 0.00016 0.00000
|
|
56 10F-1 0.00065 0.00033 0.00033 0.00000
|
|
57 10F+2 0.00044 0.00022 0.00022 0.00000
|
|
58 10F-2 0.00006 0.00003 0.00003 0.00000
|
|
59 10F+3 0.00047 0.00024 0.00024 0.00000
|
|
60 10F-3 0.00086 0.00043 0.00043 0.00000
|
|
61 3 H 1S 0.26603 0.13301 0.13301 0.00000
|
|
62 2S 0.45679 0.22839 0.22839 0.00000
|
|
63 3S 0.07071 0.03536 0.03536 0.00000
|
|
64 4PX 0.00271 0.00135 0.00135 0.00000
|
|
65 4PY 0.00293 0.00146 0.00146 0.00000
|
|
66 4PZ 0.00896 0.00448 0.00448 0.00000
|
|
67 5PX 0.01488 0.00744 0.00744 0.00000
|
|
68 5PY 0.01125 0.00562 0.00562 0.00000
|
|
69 5PZ 0.01565 0.00783 0.00783 0.00000
|
|
70 6D 0 0.00194 0.00097 0.00097 0.00000
|
|
71 6D+1 0.00100 0.00050 0.00050 0.00000
|
|
72 6D-1 0.00121 0.00060 0.00060 0.00000
|
|
73 6D+2 0.00035 0.00018 0.00018 0.00000
|
|
74 6D-2 0.00020 0.00010 0.00010 0.00000
|
|
75 4 H 1S 0.26635 0.13317 0.13317 0.00000
|
|
76 2S 0.44950 0.22475 0.22475 0.00000
|
|
77 3S 0.06336 0.03168 0.03168 0.00000
|
|
78 4PX 0.00980 0.00490 0.00490 0.00000
|
|
79 4PY 0.00249 0.00125 0.00125 0.00000
|
|
80 4PZ 0.00282 0.00141 0.00141 0.00000
|
|
81 5PX 0.01468 0.00734 0.00734 0.00000
|
|
82 5PY 0.00806 0.00403 0.00403 0.00000
|
|
83 5PZ 0.01525 0.00763 0.00763 0.00000
|
|
84 6D 0 0.00076 0.00038 0.00038 0.00000
|
|
85 6D+1 0.00119 0.00059 0.00059 0.00000
|
|
86 6D-1 0.00014 0.00007 0.00007 0.00000
|
|
87 6D+2 0.00158 0.00079 0.00079 0.00000
|
|
88 6D-2 0.00116 0.00058 0.00058 0.00000
|
|
89 5 H 1S 0.26603 0.13301 0.13301 0.00000
|
|
90 2S 0.45679 0.22839 0.22839 0.00000
|
|
91 3S 0.07071 0.03536 0.03536 0.00000
|
|
92 4PX 0.00271 0.00135 0.00135 0.00000
|
|
93 4PY 0.00293 0.00146 0.00146 0.00000
|
|
94 4PZ 0.00896 0.00448 0.00448 0.00000
|
|
95 5PX 0.01488 0.00744 0.00744 0.00000
|
|
96 5PY 0.01125 0.00562 0.00562 0.00000
|
|
97 5PZ 0.01565 0.00783 0.00783 0.00000
|
|
98 6D 0 0.00194 0.00097 0.00097 0.00000
|
|
99 6D+1 0.00100 0.00050 0.00050 0.00000
|
|
100 6D-1 0.00121 0.00060 0.00060 0.00000
|
|
101 6D+2 0.00035 0.00018 0.00018 0.00000
|
|
102 6D-2 0.00020 0.00010 0.00010 0.00000
|
|
103 6 H 1S 0.26635 0.13317 0.13317 0.00000
|
|
104 2S 0.44950 0.22475 0.22475 0.00000
|
|
105 3S 0.06336 0.03168 0.03168 0.00000
|
|
106 4PX 0.00980 0.00490 0.00490 0.00000
|
|
107 4PY 0.00249 0.00125 0.00125 0.00000
|
|
108 4PZ 0.00282 0.00141 0.00141 0.00000
|
|
109 5PX 0.01468 0.00734 0.00734 0.00000
|
|
110 5PY 0.00806 0.00403 0.00403 0.00000
|
|
111 5PZ 0.01525 0.00763 0.00763 0.00000
|
|
112 6D 0 0.00076 0.00038 0.00038 0.00000
|
|
113 6D+1 0.00119 0.00059 0.00059 0.00000
|
|
114 6D-1 0.00014 0.00007 0.00007 0.00000
|
|
115 6D+2 0.00158 0.00079 0.00079 0.00000
|
|
116 6D-2 0.00116 0.00058 0.00058 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4 5 6
|
|
1 N 6.362063 0.228177 0.415728 0.398723 -0.051937 -0.044516
|
|
2 N 0.228177 6.362063 -0.051937 -0.044516 0.415728 0.398723
|
|
3 H 0.415728 -0.051937 0.551514 -0.056186 -0.005839 0.001332
|
|
4 H 0.398723 -0.044516 -0.056186 0.532497 0.001332 0.005302
|
|
5 H -0.051937 0.415728 -0.005839 0.001332 0.551514 -0.056186
|
|
6 H -0.044516 0.398723 0.001332 0.005302 -0.056186 0.532497
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4 5 6
|
|
1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 N -0.308237 0.000000
|
|
2 N -0.308237 0.000000
|
|
3 H 0.145389 0.000000
|
|
4 H 0.162848 0.000000
|
|
5 H 0.145389 0.000000
|
|
6 H 0.162848 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 N 0.000000 0.000000
|
|
2 N 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 82.6198
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 2.0930 Tot= 2.0930
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -12.0897 YY= -12.9690 ZZ= -12.8841
|
|
XY= -2.6274 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.5579 YY= -0.3215 ZZ= -0.2365
|
|
XY= -2.6274 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 3.0764 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.2617 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 3.5044 XYZ= 2.1735
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -16.2414 YYYY= -61.9219 ZZZZ= -17.4429 XXXY= -1.0888
|
|
XXXZ= 0.0000 YYYX= -1.2687 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -12.1958 XXZZ= -6.0323 YYZZ= -12.6999
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7880
|
|
N-N= 4.147300574520D+01 E-N=-3.441504109333D+02 KE= 1.110397257508D+02
|
|
Symmetry A KE= 5.704095305343D+01
|
|
Symmetry B KE= 5.399877269740D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -15.565843 22.119124
|
|
2 O -15.565393 22.122249
|
|
3 O -1.249915 1.831079
|
|
4 O -1.005717 1.858209
|
|
5 O -0.670098 1.328964
|
|
6 O -0.662051 1.309696
|
|
7 O -0.599060 1.549750
|
|
8 O -0.413237 1.709232
|
|
9 O -0.409959 1.691560
|
|
10 V 0.139475 0.490921
|
|
11 V 0.169788 0.554907
|
|
12 V 0.212890 0.509366
|
|
13 V 0.214426 0.485247
|
|
14 V 0.399542 1.604096
|
|
15 V 0.493583 0.757002
|
|
16 V 0.542381 0.909955
|
|
17 V 0.560321 1.189478
|
|
18 V 0.589226 0.970370
|
|
19 V 0.614642 1.818424
|
|
20 V 0.621445 1.522890
|
|
21 V 0.661895 1.444980
|
|
22 V 0.723204 1.501716
|
|
23 V 0.723932 1.575265
|
|
24 V 0.752853 1.845436
|
|
25 V 0.776036 1.279961
|
|
26 V 0.781058 1.233824
|
|
27 V 0.831611 1.268829
|
|
28 V 0.912382 1.535203
|
|
29 V 1.099744 1.377196
|
|
30 V 1.155054 1.438943
|
|
31 V 1.155120 1.376630
|
|
32 V 1.177176 1.518765
|
|
33 V 1.306242 1.645005
|
|
34 V 1.352377 1.745631
|
|
35 V 1.407547 1.884606
|
|
36 V 1.485474 2.053821
|
|
37 V 1.519072 2.058602
|
|
38 V 1.524136 2.276077
|
|
39 V 1.635504 2.488568
|
|
40 V 1.645210 2.383615
|
|
41 V 1.721353 2.358507
|
|
42 V 1.780383 2.855796
|
|
43 V 1.827359 2.501074
|
|
44 V 1.874244 2.494409
|
|
45 V 1.952093 2.737869
|
|
46 V 1.956083 2.894728
|
|
47 V 2.124150 2.803450
|
|
48 V 2.131752 2.725876
|
|
49 V 2.520721 3.916796
|
|
50 V 2.692142 3.874531
|
|
51 V 2.848678 3.816107
|
|
52 V 2.964980 4.168779
|
|
53 V 3.261369 5.745687
|
|
54 V 3.386829 4.283730
|
|
55 V 3.391092 4.841246
|
|
56 V 3.442947 4.273964
|
|
57 V 3.469055 4.374847
|
|
58 V 3.520319 5.266825
|
|
59 V 3.537948 4.356498
|
|
60 V 3.546001 4.874499
|
|
61 V 3.576774 4.652546
|
|
62 V 3.624769 5.100260
|
|
63 V 3.655261 4.630404
|
|
64 V 3.728729 5.432550
|
|
65 V 3.746044 4.483955
|
|
66 V 3.791343 4.390887
|
|
67 V 3.840600 5.867767
|
|
68 V 3.845318 5.719769
|
|
69 V 3.853582 4.874200
|
|
70 V 3.893928 4.735363
|
|
71 V 3.975113 4.554808
|
|
72 V 4.040032 4.858754
|
|
73 V 4.069536 5.020848
|
|
74 V 4.132805 4.952061
|
|
75 V 4.163498 4.815942
|
|
76 V 4.174733 4.780104
|
|
77 V 4.212566 5.139981
|
|
78 V 4.258530 5.111748
|
|
79 V 4.276140 5.027046
|
|
80 V 4.330182 5.242423
|
|
81 V 4.426600 5.148512
|
|
82 V 4.494718 5.245517
|
|
83 V 4.500648 5.224552
|
|
84 V 4.559788 5.252251
|
|
85 V 4.564165 5.828375
|
|
86 V 4.647586 6.523024
|
|
87 V 4.669152 6.344093
|
|
88 V 4.697598 5.625767
|
|
89 V 4.900282 5.875345
|
|
90 V 4.964865 6.461713
|
|
91 V 5.127290 6.528112
|
|
92 V 5.192389 6.530922
|
|
93 V 5.201548 6.898073
|
|
94 V 5.351759 7.346560
|
|
95 V 5.481840 7.311483
|
|
96 V 5.524743 7.906079
|
|
97 V 5.597009 7.159652
|
|
98 V 5.605622 7.370958
|
|
99 V 5.833313 7.114230
|
|
100 V 5.911496 7.217780
|
|
101 V 5.952017 7.497365
|
|
102 V 5.994220 7.702908
|
|
103 V 5.994623 7.186042
|
|
104 V 6.197596 7.364596
|
|
105 V 6.210745 7.195758
|
|
106 V 6.230082 7.292290
|
|
107 V 6.240859 7.440294
|
|
108 V 6.333646 7.688552
|
|
109 V 6.429402 8.085810
|
|
110 V 6.510625 7.459708
|
|
111 V 6.617232 7.745092
|
|
112 V 7.058566 9.259047
|
|
113 V 7.167573 8.844866
|
|
114 V 7.317113 8.946366
|
|
115 V 12.043372 27.824348
|
|
116 V 13.147501 31.313768
|
|
Total kinetic energy from orbitals= 1.110397257508D+02
|
|
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 N(14) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
5 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
6 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
5 Atom 0.000000 0.000000 0.000000
|
|
6 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
5 Atom 0.000000 0.000000 0.000000
|
|
6 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Wed Mar 27 04:17:48 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H4N2\LOOS\27-Mar-2019\0\\
|
|
#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\N\N,1,1.43687706\H,1,1.
|
|
01893091,2,111.61361711\H,1,1.01495037,2,106.79854321,3,106.64730213,1
|
|
\H,2,1.01893091,1,111.61361711,3,27.6651151,0\H,2,1.01495037,1,106.798
|
|
54321,5,106.64730213,1\\Version=ES64L-G09RevD.01\State=1-A\HF=-111.223
|
|
6092\MP2=-111.6639839\MP3=-111.6800779\PUHF=-111.2236092\PMP2-0=-111.6
|
|
639839\MP4SDQ=-111.6824978\CCSD=-111.6821403\CCSD(T)=-111.6986248\RMSD
|
|
=8.846e-09\PG=C02 [X(H4N2)]\\@
|
|
|
|
|
|
IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT,
|
|
YOU'LL GET A BAD BOY AND A GOOD PIG.
|
|
Job cpu time: 0 days 0 hours 4 minutes 25.3 seconds.
|
|
File lengths (MBytes): RWF= 392 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Mar 27 04:17:48 2019.
|