1917 lines
116 KiB
Plaintext
1917 lines
116 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=NH.inp
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Output=NH.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193027.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193028.
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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 04:17:48 2019, MaxMem= 0 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 3
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N
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H 1 RNH
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Variables:
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RNH 1.04473
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NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2
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IAtWgt= 14 1
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AtmWgt= 14.0030740 1.0078250
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NucSpn= 2 1
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AtZEff= 0.0000000 0.0000000
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NQMom= 2.0440000 0.0000000
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NMagM= 0.4037610 2.7928460
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AtZNuc= 7.0000000 1.0000000
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Leave Link 101 at Wed Mar 27 04:17:48 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 7 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 1.044733
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---------------------------------------------------------------------
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Stoichiometry HN(3)
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Framework group C*V[C*(HN)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 7 0 0.000000 0.000000 0.130592
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2 1 0 0.000000 0.000000 -0.914141
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 492.4985012 492.4985012
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Leave Link 202 at Wed Mar 27 04:17:48 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: 3 primitive shells out of 34 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 0.000000000000 0.246782359255
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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 0.000000000000 0.246782359255
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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 0.000000000000 0.246782359255
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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 0.000000000000 0.246782359255
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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 0.000000000000 0.246782359255
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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 0.000000000000 0.246782359255
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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 0.000000000000 0.246782359255
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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 0.000000000000 0.246782359255
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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 0.000000000000 0.246782359255
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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 0.000000000000 0.246782359255
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0.1093000000D+01 0.1000000000D+01
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Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 0.000000000000 -1.727476514787
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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 H2 Shell 12 S 1 bf 32 - 32 0.000000000000 0.000000000000 -1.727476514787
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0.3258000000D+00 0.1000000000D+01
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Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.727476514787
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0.1027000000D+00 0.1000000000D+01
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Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.727476514787
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0.1407000000D+01 0.1000000000D+01
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Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 0.000000000000 -1.727476514787
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0.3880000000D+00 0.1000000000D+01
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Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 0.000000000000 -1.727476514787
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0.1057000000D+01 0.1000000000D+01
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There are 24 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 11 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 11 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 20 symmetry adapted basis functions of A1 symmetry.
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There are 4 symmetry adapted basis functions of A2 symmetry.
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There are 10 symmetry adapted basis functions of B1 symmetry.
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There are 10 symmetry adapted basis functions of B2 symmetry.
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44 basis functions, 69 primitive gaussians, 50 cartesian basis functions
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5 alpha electrons 3 beta electrons
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nuclear repulsion energy 3.5456343097 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Wed Mar 27 04:17:48 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 44 RedAO= T EigKep= 7.94D-03 NBF= 20 4 10 10
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NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 10 10
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Leave Link 302 at Wed Mar 27 04:17:49 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 04:17:49 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -54.8582157502794
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SG) (SG) (SG) (PI) (PI)
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Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA)
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(DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
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(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (PHI) (PHI)
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(SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG)
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(SG) (PI) (PI) (SG)
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The electronic state of the initial guess is 3-SG.
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Leave Link 401 at Wed Mar 27 04:17:49 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2475875.
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IVT= 26774 IEndB= 26774 NGot= 33554432 MDV= 33266649
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LenX= 33266649 LenY= 33263708
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -54.9578982954832
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DIIS: error= 3.53D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -54.9578982954832 IErMin= 1 ErrMin= 3.53D-02
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ErrMax= 3.53D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-02 BMatP= 6.86D-02
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IDIUse=3 WtCom= 6.47D-01 WtEn= 3.53D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.279 Goal= None Shift= 0.000
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GapD= 0.279 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=2.15D-03 MaxDP=4.59D-02 OVMax= 3.48D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -54.9648537692477 Delta-E= -0.006955473764 Rises=F Damp=T
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DIIS: error= 1.90D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -54.9648537692477 IErMin= 2 ErrMin= 1.90D-02
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ErrMax= 1.90D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-02 BMatP= 6.86D-02
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IDIUse=3 WtCom= 8.10D-01 WtEn= 1.90D-01
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Coeff-Com: -0.103D+01 0.203D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.838D+00 0.184D+01
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Gap= 0.265 Goal= None Shift= 0.000
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RMSDP=1.02D-03 MaxDP=1.49D-02 DE=-6.96D-03 OVMax= 8.65D-03
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Cycle 3 Pass 1 IDiag 1:
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E= -54.9728770672177 Delta-E= -0.008023297970 Rises=F Damp=F
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DIIS: error= 3.41D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -54.9728770672177 IErMin= 3 ErrMin= 3.41D-03
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ErrMax= 3.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-04 BMatP= 1.83D-02
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IDIUse=3 WtCom= 9.66D-01 WtEn= 3.41D-02
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Coeff-Com: -0.387D+00 0.715D+00 0.671D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.373D+00 0.691D+00 0.682D+00
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Gap= 0.269 Goal= None Shift= 0.000
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RMSDP=3.62D-04 MaxDP=9.07D-03 DE=-8.02D-03 OVMax= 1.00D-02
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Cycle 4 Pass 1 IDiag 1:
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E= -54.9732115388106 Delta-E= -0.000334471593 Rises=F Damp=F
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DIIS: error= 1.14D-03 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -54.9732115388106 IErMin= 4 ErrMin= 1.14D-03
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ErrMax= 1.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-05 BMatP= 3.69D-04
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IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02
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Coeff-Com: -0.123D+00 0.228D+00-0.138D+00 0.103D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.122D+00 0.225D+00-0.137D+00 0.103D+01
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Gap= 0.267 Goal= None Shift= 0.000
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RMSDP=1.17D-04 MaxDP=2.28D-03 DE=-3.34D-04 OVMax= 3.16D-03
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Cycle 5 Pass 1 IDiag 1:
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E= -54.9732637460037 Delta-E= -0.000052207193 Rises=F Damp=F
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DIIS: error= 5.82D-04 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -54.9732637460037 IErMin= 5 ErrMin= 5.82D-04
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ErrMax= 5.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 4.99D-05
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IDIUse=3 WtCom= 9.94D-01 WtEn= 5.82D-03
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Coeff-Com: 0.671D-01-0.122D+00-0.265D+00 0.461D-01 0.127D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: 0.667D-01-0.122D+00-0.264D+00 0.458D-01 0.127D+01
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Gap= 0.268 Goal= None Shift= 0.000
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RMSDP=1.28D-04 MaxDP=2.92D-03 DE=-5.22D-05 OVMax= 3.51D-03
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Cycle 6 Pass 1 IDiag 1:
|
|
E= -54.9732784097963 Delta-E= -0.000014663793 Rises=F Damp=F
|
|
DIIS: error= 2.37D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -54.9732784097963 IErMin= 6 ErrMin= 2.37D-04
|
|
ErrMax= 2.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-06 BMatP= 1.03D-05
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03
|
|
Coeff-Com: 0.922D-02-0.183D-01 0.928D-01-0.119D-01-0.212D+00 0.114D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.920D-02-0.182D-01 0.926D-01-0.118D-01-0.211D+00 0.114D+01
|
|
Gap= 0.268 Goal= None Shift= 0.000
|
|
RMSDP=2.27D-05 MaxDP=6.37D-04 DE=-1.47D-05 OVMax= 5.70D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -54.9732793626288 Delta-E= -0.000000952832 Rises=F Damp=F
|
|
DIIS: error= 3.32D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -54.9732793626288 IErMin= 7 ErrMin= 3.32D-05
|
|
ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-08 BMatP= 1.36D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.300D-02-0.564D-02-0.354D-02 0.103D-02 0.261D-01-0.998D-01
|
|
Coeff-Com: 0.108D+01
|
|
Coeff: 0.300D-02-0.564D-02-0.354D-02 0.103D-02 0.261D-01-0.998D-01
|
|
Coeff: 0.108D+01
|
|
Gap= 0.268 Goal= None Shift= 0.000
|
|
RMSDP=2.91D-06 MaxDP=7.20D-05 DE=-9.53D-07 OVMax= 7.20D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -54.9732793852230 Delta-E= -0.000000022594 Rises=F Damp=F
|
|
DIIS: error= 1.00D-05 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -54.9732793852230 IErMin= 8 ErrMin= 1.00D-05
|
|
ErrMax= 1.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-09 BMatP= 3.06D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.239D-03 0.487D-03-0.428D-02 0.788D-03 0.145D-01-0.649D-01
|
|
Coeff-Com: -0.206D+00 0.126D+01
|
|
Coeff: -0.239D-03 0.487D-03-0.428D-02 0.788D-03 0.145D-01-0.649D-01
|
|
Coeff: -0.206D+00 0.126D+01
|
|
Gap= 0.268 Goal= None Shift= 0.000
|
|
RMSDP=1.52D-06 MaxDP=3.95D-05 DE=-2.26D-08 OVMax= 4.00D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -54.9732793878417 Delta-E= -0.000000002619 Rises=F Damp=F
|
|
DIIS: error= 9.02D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -54.9732793878417 IErMin= 9 ErrMin= 9.02D-07
|
|
ErrMax= 9.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-11 BMatP= 2.87D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.271D-04 0.462D-04 0.724D-03-0.875D-04-0.327D-02 0.154D-01
|
|
Coeff-Com: -0.522D-03-0.156D+00 0.114D+01
|
|
Coeff: -0.271D-04 0.462D-04 0.724D-03-0.875D-04-0.327D-02 0.154D-01
|
|
Coeff: -0.522D-03-0.156D+00 0.114D+01
|
|
Gap= 0.268 Goal= None Shift= 0.000
|
|
RMSDP=1.19D-07 MaxDP=2.92D-06 DE=-2.62D-09 OVMax= 2.86D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -54.9732793878629 Delta-E= -0.000000000021 Rises=F Damp=F
|
|
DIIS: error= 9.93D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -54.9732793878629 IErMin=10 ErrMin= 9.93D-08
|
|
ErrMax= 9.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-13 BMatP= 2.24D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.833D-06 0.234D-05-0.118D-03 0.455D-05 0.486D-03-0.246D-02
|
|
Coeff-Com: 0.912D-03 0.250D-01-0.218D+00 0.119D+01
|
|
Coeff: -0.833D-06 0.234D-05-0.118D-03 0.455D-05 0.486D-03-0.246D-02
|
|
Coeff: 0.912D-03 0.250D-01-0.218D+00 0.119D+01
|
|
Gap= 0.268 Goal= None Shift= 0.000
|
|
RMSDP=1.36D-08 MaxDP=3.38D-07 DE=-2.12D-11 OVMax= 3.39D-07
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -54.9732793878632 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 2.83D-09 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -54.9732793878632 IErMin=11 ErrMin= 2.83D-09
|
|
ErrMax= 2.83D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-16 BMatP= 2.61D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.334D-06-0.687D-06 0.879D-05 0.778D-06-0.347D-04 0.185D-03
|
|
Coeff-Com: 0.214D-04-0.236D-02 0.189D-01-0.200D+00 0.118D+01
|
|
Coeff: 0.334D-06-0.687D-06 0.879D-05 0.778D-06-0.347D-04 0.185D-03
|
|
Coeff: 0.214D-04-0.236D-02 0.189D-01-0.200D+00 0.118D+01
|
|
Gap= 0.268 Goal= None Shift= 0.000
|
|
RMSDP=7.20D-10 MaxDP=1.28D-08 DE=-3.06D-13 OVMax= 1.35D-08
|
|
|
|
SCF Done: E(ROHF) = -54.9732793879 A.U. after 11 cycles
|
|
NFock= 11 Conv=0.72D-09 -V/T= 2.0007
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 5.493343377737D+01 PE=-1.365184172947D+02 EE= 2.306606981978D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 2.0000, after 2.0000
|
|
Leave Link 502 at Wed Mar 27 04:17:50 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
ExpMin= 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 1.70D-04
|
|
Largest core mixing into a valence orbital is 2.21D-05
|
|
Largest valence mixing into a core orbital is 2.27D-04
|
|
Largest core mixing into a valence orbital is 6.16D-05
|
|
Range of M.O.s used for correlation: 2 44
|
|
NBasis= 44 NAE= 5 NBE= 3 NFC= 1 NFV= 0
|
|
NROrb= 43 NOA= 4 NOB= 2 NVA= 39 NVB= 41
|
|
Singles contribution to E2= -0.4641144630D-02
|
|
Leave Link 801 at Wed Mar 27 04:17:50 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 4 LenV= 33299554
|
|
LASXX= 37527 LTotXX= 37527 LenRXX= 37527
|
|
LTotAB= 41282 MaxLAS= 219300 LenRXY= 219300
|
|
NonZer= 237360 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 977723
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 2 LenV= 33299554
|
|
LASXX= 19919 LTotXX= 19919 LenRXX= 109650
|
|
LTotAB= 18113 MaxLAS= 109650 LenRXY= 18113
|
|
NonZer= 118680 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 848659
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 2.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.7699582630D-02 E2= -0.2907478951D-01
|
|
alpha-beta T2 = 0.2871763675D-01 E2= -0.1077550372D+00
|
|
beta-beta T2 = 0.1009386472D-02 E2= -0.3549583124D-02
|
|
ANorm= 0.1019739413D+01
|
|
E2 = -0.1450205545D+00 EUMP2 = -0.55118299942358D+02
|
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
|
E(PUHF)= -0.54973279388D+02 E(PMP2)= -0.55118299942D+02
|
|
Leave Link 804 at Wed Mar 27 04:17:51 2019, MaxMem= 33554432 cpu: 0.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2435395.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
MP4(R+Q)= 0.19419118D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.7351998D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1423164971
|
|
E3= -0.16693325D-01 EROMP3= -0.55134993268D+02
|
|
E4(SDQ)= -0.14392433D-02 ROMP4(SDQ)= -0.55136432511D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.14226175 E(Corr)= -55.115541140
|
|
NORM(A)= 0.10188144D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 1.1060962D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1448754178
|
|
DE(Corr)= -0.15861213 E(CORR)= -55.131891522 Delta=-1.64D-02
|
|
NORM(A)= 0.10196332D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 9.8013949D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1533922332
|
|
DE(Corr)= -0.15914186 E(CORR)= -55.132421244 Delta=-5.30D-04
|
|
NORM(A)= 0.10227930D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 5.4159298D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1664011235
|
|
DE(Corr)= -0.16104042 E(CORR)= -55.134319805 Delta=-1.90D-03
|
|
NORM(A)= 0.10287642D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 1.6361365D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1639169875
|
|
DE(Corr)= -0.16403371 E(CORR)= -55.137313098 Delta=-2.99D-03
|
|
NORM(A)= 0.10275972D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 3.1117246D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1633842927
|
|
DE(Corr)= -0.16349453 E(CORR)= -55.136773923 Delta= 5.39D-04
|
|
NORM(A)= 0.10273548D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 4.6628051D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1633867123
|
|
DE(Corr)= -0.16338210 E(CORR)= -55.136661490 Delta= 1.12D-04
|
|
NORM(A)= 0.10273575D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 1.8248246D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1633813344
|
|
DE(Corr)= -0.16338272 E(CORR)= -55.136662105 Delta=-6.14D-07
|
|
NORM(A)= 0.10273540D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 8.3983719D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1633813043
|
|
DE(Corr)= -0.16338138 E(CORR)= -55.136660773 Delta= 1.33D-06
|
|
NORM(A)= 0.10273539D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 2.8146867D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1633813993
|
|
DE(Corr)= -0.16338141 E(CORR)= -55.136660796 Delta=-2.29D-08
|
|
NORM(A)= 0.10273542D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 1.1055115D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1633816870
|
|
DE(Corr)= -0.16338154 E(CORR)= -55.136660925 Delta=-1.29D-07
|
|
NORM(A)= 0.10273546D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 1.2605091D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1633817055
|
|
DE(Corr)= -0.16338169 E(CORR)= -55.136661083 Delta=-1.58D-07
|
|
NORM(A)= 0.10273546D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 5.8320468D-07 conv= 1.00D-05.
|
|
RLE energy= -0.1633817160
|
|
DE(Corr)= -0.16338171 E(CORR)= -55.136661098 Delta=-1.55D-08
|
|
NORM(A)= 0.10273546D+01
|
|
CI/CC converged in 13 iterations to DelEn=-1.55D-08 Conv= 1.00D-07 ErrA1= 5.83D-07 Conv= 1.00D-05
|
|
Largest amplitude= 4.41D-02
|
|
Time for triples= 14.01 seconds.
|
|
T4(CCSD)= -0.39206070D-02
|
|
T5(CCSD)= 0.57481723D-05
|
|
CCSD(T)= -0.55140575957D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Mar 27 04:19:20 2019, MaxMem= 33554432 cpu: 16.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SG) (SG) (SG) (PI) (PI)
|
|
Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
|
|
(DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
|
|
(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (PHI) (PHI)
|
|
(SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG)
|
|
(PI) (PI) (SG) (SG)
|
|
The electronic state is 3-SG.
|
|
Alpha occ. eigenvalues -- -15.63528 -1.15420 -0.58489 -0.53506 -0.53506
|
|
Alpha virt. eigenvalues -- 0.14704 0.50369 0.59617 0.59617 0.62686
|
|
Alpha virt. eigenvalues -- 0.76274 0.83311 0.83311 1.19859 1.19859
|
|
Alpha virt. eigenvalues -- 1.41064 1.55164 1.55164 1.83341 2.53895
|
|
Alpha virt. eigenvalues -- 3.16953 3.16953 3.36281 3.36281 3.61280
|
|
Alpha virt. eigenvalues -- 3.61280 3.64134 3.95964 4.11054 4.11054
|
|
Alpha virt. eigenvalues -- 4.19708 4.19708 4.36847 4.56860 4.56860
|
|
Alpha virt. eigenvalues -- 4.79843 4.79843 4.98991 4.98991 5.69190
|
|
Alpha virt. eigenvalues -- 5.84803 5.84803 5.90708 9.38204
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -15.63528 -1.15420 -0.58489 -0.53506 -0.53506
|
|
1 1 N 1S 0.97820 -0.19406 -0.08316 0.00000 0.00000
|
|
2 2S -0.00925 0.48659 0.22716 0.00000 0.00000
|
|
3 3S 0.04166 0.12873 0.06527 0.00000 0.00000
|
|
4 4S 0.00126 0.27889 0.32674 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.35796
|
|
6 5PY 0.00000 0.00000 0.00000 0.35796 0.00000
|
|
7 5PZ -0.00209 -0.06411 0.26955 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.48202
|
|
9 6PY 0.00000 0.00000 0.00000 0.48202 0.00000
|
|
10 6PZ 0.00203 -0.08588 0.32888 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.35210
|
|
12 7PY 0.00000 0.00000 0.00000 0.35210 0.00000
|
|
13 7PZ 0.00021 -0.02101 0.21860 0.00000 0.00000
|
|
14 8D 0 0.00023 0.00819 -0.01254 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00586
|
|
16 8D-1 0.00000 0.00000 0.00000 -0.00586 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 -0.00073 0.01378 -0.02144 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.02202
|
|
21 9D-1 0.00000 0.00000 0.00000 -0.02202 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 0.00011 -0.00257 0.00068 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00280
|
|
26 10F-1 0.00000 0.00000 0.00000 -0.00280 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 H 1S 0.00047 0.12170 -0.14378 0.00000 0.00000
|
|
32 2S 0.00228 0.14573 -0.27256 0.00000 0.00000
|
|
33 3S -0.00043 0.01976 -0.08932 0.00000 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00787
|
|
35 4PY 0.00000 0.00000 0.00000 0.00787 0.00000
|
|
36 4PZ 0.00023 0.01492 -0.01268 0.00000 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.02132
|
|
38 5PY 0.00000 0.00000 0.00000 0.02132 0.00000
|
|
39 5PZ 0.00116 0.01745 -0.02555 0.00000 0.00000
|
|
40 6D 0 -0.00012 0.00398 -0.00616 0.00000 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00332
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00332 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
V V V V V
|
|
Eigenvalues -- 0.14704 0.50369 0.59617 0.59617 0.62686
|
|
1 1 N 1S 0.05735 0.02654 0.00000 0.00000 -0.02118
|
|
2 2S -0.11719 -0.12091 0.00000 0.00000 -0.20381
|
|
3 3S -0.03416 0.00493 0.00000 0.00000 0.00640
|
|
4 4S -1.45905 -1.26411 0.00000 0.00000 -1.86051
|
|
5 5PX 0.00000 0.00000 0.00000 -0.22506 0.00000
|
|
6 5PY 0.00000 0.00000 -0.22506 0.00000 0.00000
|
|
7 5PZ 0.10573 0.05568 0.00000 0.00000 -0.28993
|
|
8 6PX 0.00000 0.00000 0.00000 -0.80597 0.00000
|
|
9 6PY 0.00000 0.00000 -0.80597 0.00000 0.00000
|
|
10 6PZ 0.25158 0.26004 0.00000 0.00000 -0.29739
|
|
11 7PX 0.00000 0.00000 0.00000 1.27448 0.00000
|
|
12 7PY 0.00000 0.00000 1.27448 0.00000 0.00000
|
|
13 7PZ 0.79477 1.53791 0.00000 0.00000 1.98177
|
|
14 8D 0 0.00318 0.02950 0.00000 0.00000 0.02000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.01134 0.00000
|
|
16 8D-1 0.00000 0.00000 0.01134 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 -0.10898 -0.17870 0.00000 0.00000 -0.38974
|
|
20 9D+1 0.00000 0.00000 0.00000 -0.04094 0.00000
|
|
21 9D-1 0.00000 0.00000 -0.04094 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 0.00898 0.03428 0.00000 0.00000 0.03262
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00930 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00930 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 H 1S 0.02307 0.10004 0.00000 0.00000 -0.07018
|
|
32 2S 0.32233 2.37669 0.00000 0.00000 1.11879
|
|
33 3S 1.96363 -0.31047 0.00000 0.00000 1.36306
|
|
34 4PX 0.00000 0.00000 0.00000 0.00374 0.00000
|
|
35 4PY 0.00000 0.00000 0.00374 0.00000 0.00000
|
|
36 4PZ -0.01806 0.05333 0.00000 0.00000 0.00336
|
|
37 5PX 0.00000 0.00000 0.00000 -0.09854 0.00000
|
|
38 5PY 0.00000 0.00000 -0.09854 0.00000 0.00000
|
|
39 5PZ 0.27243 0.20245 0.00000 0.00000 1.01763
|
|
40 6D 0 0.02255 0.04319 0.00000 0.00000 0.05720
|
|
41 6D+1 0.00000 0.00000 0.00000 -0.01583 0.00000
|
|
42 6D-1 0.00000 0.00000 -0.01583 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.76274 0.83311 0.83311 1.19859 1.19859
|
|
1 1 N 1S 0.07469 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.92820 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.25629 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 4.46163 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 -0.04127 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 -0.04127 0.00000 0.00000
|
|
7 5PZ 0.04703 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 -0.13683 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 -0.13683 0.00000 0.00000
|
|
10 6PZ -0.99195 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 -0.46340 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 -0.46340 0.00000 0.00000
|
|
13 7PZ -1.41256 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.01362 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 -0.01840 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.01840 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 -0.02193 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.02193
|
|
19 9D 0 0.53273 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 -0.11697 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 -0.11697 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 1.00657 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 1.00657
|
|
24 10F 0 -0.08225 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 -0.01985 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 -0.01985 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 -0.01033 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.01033
|
|
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 H 1S 0.07879 0.00000 0.00000 0.00000 0.00000
|
|
32 2S -2.35635 0.00000 0.00000 0.00000 0.00000
|
|
33 3S -1.64606 0.00000 0.00000 0.00000 0.00000
|
|
34 4PX 0.00000 -0.09153 0.00000 0.00000 0.00000
|
|
35 4PY 0.00000 0.00000 -0.09153 0.00000 0.00000
|
|
36 4PZ -0.07551 0.00000 0.00000 0.00000 0.00000
|
|
37 5PX 0.00000 1.13903 0.00000 0.00000 0.00000
|
|
38 5PY 0.00000 0.00000 1.13903 0.00000 0.00000
|
|
39 5PZ -1.46444 0.00000 0.00000 0.00000 0.00000
|
|
40 6D 0 -0.18333 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+1 0.00000 0.01846 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.01846 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.02044 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.02044
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 1.41064 1.55164 1.55164 1.83341 2.53895
|
|
1 1 N 1S 0.00176 0.00000 0.00000 -0.00459 -0.03443
|
|
2 2S -0.66489 0.00000 0.00000 -0.94256 -0.58174
|
|
3 3S -0.20766 0.00000 0.00000 -0.22035 -0.14174
|
|
4 4S -0.23445 0.00000 0.00000 -4.18357 -0.90836
|
|
5 5PX 0.00000 0.00000 -0.00811 0.00000 0.00000
|
|
6 5PY 0.00000 -0.00811 0.00000 0.00000 0.00000
|
|
7 5PZ 0.14958 0.00000 0.00000 0.21997 -0.25357
|
|
8 6PX 0.00000 0.00000 -0.11700 0.00000 0.00000
|
|
9 6PY 0.00000 -0.11700 0.00000 0.00000 0.00000
|
|
10 6PZ 0.60010 0.00000 0.00000 1.69779 0.91709
|
|
11 7PX 0.00000 0.00000 -0.47971 0.00000 0.00000
|
|
12 7PY 0.00000 -0.47971 0.00000 0.00000 0.00000
|
|
13 7PZ -0.26976 0.00000 0.00000 2.42551 0.51861
|
|
14 8D 0 0.00278 0.00000 0.00000 -0.00127 -0.08204
|
|
15 8D+1 0.00000 0.00000 -0.02680 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.02680 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 0.66442 0.00000 0.00000 -1.87627 0.01216
|
|
20 9D+1 0.00000 0.00000 1.33798 0.00000 0.00000
|
|
21 9D-1 0.00000 1.33798 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 -0.05473 0.00000 0.00000 0.10030 0.26332
|
|
25 10F+1 0.00000 0.00000 -0.03862 0.00000 0.00000
|
|
26 10F-1 0.00000 -0.03862 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 H 1S 0.18058 0.00000 0.00000 -0.09930 -1.40316
|
|
32 2S -0.15947 0.00000 0.00000 5.36269 2.96820
|
|
33 3S 0.54067 0.00000 0.00000 0.99551 -0.35132
|
|
34 4PX 0.00000 0.00000 -0.06113 0.00000 0.00000
|
|
35 4PY 0.00000 -0.06113 0.00000 0.00000 0.00000
|
|
36 4PZ -0.18065 0.00000 0.00000 0.01633 0.15999
|
|
37 5PX 0.00000 0.00000 1.15393 0.00000 0.00000
|
|
38 5PY 0.00000 1.15393 0.00000 0.00000 0.00000
|
|
39 5PZ 1.37904 0.00000 0.00000 2.85991 0.91167
|
|
40 6D 0 -0.01791 0.00000 0.00000 0.15729 0.10919
|
|
41 6D+1 0.00000 0.00000 0.07921 0.00000 0.00000
|
|
42 6D-1 0.00000 0.07921 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 3.16953 3.16953 3.36281 3.36281 3.61280
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 -1.20128 0.00000 0.00000 0.00000
|
|
6 5PY -1.20128 0.00000 0.00000 0.00000 0.34936
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 1.32210 0.00000 0.00000 0.00000
|
|
9 6PY 1.32210 0.00000 0.00000 0.00000 -0.55293
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 -0.51125 0.00000 0.00000 0.00000
|
|
12 7PY -0.51125 0.00000 0.00000 0.00000 0.30219
|
|
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 -0.04950 0.00000 0.00000 0.00000
|
|
16 8D-1 -0.04950 0.00000 0.00000 0.00000 -0.22746
|
|
17 8D+2 0.00000 0.00000 0.00044 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00044 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.08112 0.00000 0.00000 0.00000
|
|
21 9D-1 0.08112 0.00000 0.00000 0.00000 0.27580
|
|
22 9D+2 0.00000 0.00000 -0.21355 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 -0.21355 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.01511 0.00000 0.00000 0.00000
|
|
26 10F-1 0.01511 0.00000 0.00000 0.00000 0.41228
|
|
27 10F+2 0.00000 0.00000 -0.32958 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 -0.32958 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4PX 0.00000 0.22386 0.00000 0.00000 0.00000
|
|
35 4PY 0.22386 0.00000 0.00000 0.00000 0.82566
|
|
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PX 0.00000 -0.13581 0.00000 0.00000 0.00000
|
|
38 5PY -0.13581 0.00000 0.00000 0.00000 -0.42026
|
|
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+1 0.00000 0.16773 0.00000 0.00000 0.00000
|
|
42 6D-1 0.16773 0.00000 0.00000 0.00000 0.32325
|
|
43 6D+2 0.00000 0.00000 0.88354 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.88354 0.00000
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 3.61280 3.64134 3.95964 4.11054 4.11054
|
|
1 1 N 1S 0.00000 0.11952 0.14135 0.00000 0.00000
|
|
2 2S 0.00000 -0.36718 0.17987 0.00000 0.00000
|
|
3 3S 0.00000 -0.51720 -0.17968 0.00000 0.00000
|
|
4 4S 0.00000 -2.27719 -0.62138 0.00000 0.00000
|
|
5 5PX 0.34936 0.00000 0.00000 0.00000 0.09351
|
|
6 5PY 0.00000 0.00000 0.00000 0.09351 0.00000
|
|
7 5PZ 0.00000 -1.12026 -0.45657 0.00000 0.00000
|
|
8 6PX -0.55293 0.00000 0.00000 0.00000 -0.48498
|
|
9 6PY 0.00000 0.00000 0.00000 -0.48498 0.00000
|
|
10 6PZ 0.00000 2.49805 0.90908 0.00000 0.00000
|
|
11 7PX 0.30219 0.00000 0.00000 0.00000 -0.22968
|
|
12 7PY 0.00000 0.00000 0.00000 -0.22968 0.00000
|
|
13 7PZ 0.00000 0.50267 0.18700 0.00000 0.00000
|
|
14 8D 0 0.00000 -0.18949 0.37068 0.00000 0.00000
|
|
15 8D+1 -0.22746 0.00000 0.00000 0.00000 -0.16468
|
|
16 8D-1 0.00000 0.00000 0.00000 -0.16468 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 -0.60372 -0.69381 0.00000 0.00000
|
|
20 9D+1 0.27580 0.00000 0.00000 0.00000 0.65917
|
|
21 9D-1 0.00000 0.00000 0.00000 0.65917 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 -0.05423 -0.35988 0.00000 0.00000
|
|
25 10F+1 0.41228 0.00000 0.00000 0.00000 0.02843
|
|
26 10F-1 0.00000 0.00000 0.00000 0.02843 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 H 1S 0.00000 0.17586 -0.04942 0.00000 0.00000
|
|
32 2S 0.00000 2.52993 1.12498 0.00000 0.00000
|
|
33 3S 0.00000 0.61665 -0.17200 0.00000 0.00000
|
|
34 4PX 0.82566 0.00000 0.00000 0.00000 -0.81714
|
|
35 4PY 0.00000 0.00000 0.00000 -0.81714 0.00000
|
|
36 4PZ 0.00000 -0.36869 0.92262 0.00000 0.00000
|
|
37 5PX -0.42026 0.00000 0.00000 0.00000 1.07065
|
|
38 5PY 0.00000 0.00000 0.00000 1.07065 0.00000
|
|
39 5PZ 0.00000 2.02934 -0.21147 0.00000 0.00000
|
|
40 6D 0 0.00000 0.43400 -0.26998 0.00000 0.00000
|
|
41 6D+1 0.32325 0.00000 0.00000 0.00000 0.96415
|
|
42 6D-1 0.00000 0.00000 0.00000 0.96415 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 4.19708 4.19708 4.36847 4.56860 4.56860
|
|
1 1 N 1S 0.00000 0.00000 0.20284 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.55896 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.74938 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -2.36535 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.09143 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 1.72832 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 1.06835 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.40192 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 -0.25006
|
|
18 8D-2 0.00000 0.00000 0.00000 -0.25006 0.00000
|
|
19 9D 0 0.00000 0.00000 -1.22748 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 0.00890
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00890 0.00000
|
|
24 10F 0 0.00000 0.00000 0.56540 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 0.95529
|
|
28 10F-2 0.00000 0.00000 0.00000 0.95529 0.00000
|
|
29 10F+3 1.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 1.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.00000 0.00000 0.24609 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 3.15285 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.51994 0.00000 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 4PZ 0.00000 0.00000 0.48717 0.00000 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5PZ 0.00000 0.00000 1.70786 0.00000 0.00000
|
|
40 6D 0 0.00000 0.00000 1.11951 0.00000 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.55910
|
|
44 6D-2 0.00000 0.00000 0.00000 0.55910 0.00000
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 4.79843 4.79843 4.98991 4.98991 5.69190
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.54545
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 1.53457
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.84611
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.20614
|
|
5 5PX 0.00000 0.00000 0.00000 -0.04909 0.00000
|
|
6 5PY 0.00000 0.00000 -0.04909 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.19265
|
|
8 6PX 0.00000 0.00000 0.00000 0.13493 0.00000
|
|
9 6PY 0.00000 0.00000 0.13493 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.03923
|
|
11 7PX 0.00000 0.00000 0.00000 0.15255 0.00000
|
|
12 7PY 0.00000 0.00000 0.15255 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.40650
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.51058
|
|
15 8D+1 0.00000 0.00000 0.00000 1.10057 0.00000
|
|
16 8D-1 0.00000 0.00000 1.10057 0.00000 0.00000
|
|
17 8D+2 0.00000 1.14501 0.00000 0.00000 0.00000
|
|
18 8D-2 1.14501 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00518
|
|
20 9D+1 0.00000 0.00000 0.00000 -0.84315 0.00000
|
|
21 9D-1 0.00000 0.00000 -0.84315 0.00000 0.00000
|
|
22 9D+2 0.00000 -0.61354 0.00000 0.00000 0.00000
|
|
23 9D-2 -0.61354 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.80879
|
|
25 10F+1 0.00000 0.00000 0.00000 0.49773 0.00000
|
|
26 10F-1 0.00000 0.00000 0.49773 0.00000 0.00000
|
|
27 10F+2 0.00000 0.22081 0.00000 0.00000 0.00000
|
|
28 10F-2 0.22081 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.91075
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 -1.41954
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 -0.11600
|
|
34 4PX 0.00000 0.00000 0.00000 -0.12534 0.00000
|
|
35 4PY 0.00000 0.00000 -0.12534 0.00000 0.00000
|
|
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.93786
|
|
37 5PX 0.00000 0.00000 0.00000 -0.39260 0.00000
|
|
38 5PY 0.00000 0.00000 -0.39260 0.00000 0.00000
|
|
39 5PZ 0.00000 0.00000 0.00000 0.00000 -1.29145
|
|
40 6D 0 0.00000 0.00000 0.00000 0.00000 -0.31115
|
|
41 6D+1 0.00000 0.00000 0.00000 -0.06819 0.00000
|
|
42 6D-1 0.00000 0.00000 -0.06819 0.00000 0.00000
|
|
43 6D+2 0.00000 0.17122 0.00000 0.00000 0.00000
|
|
44 6D-2 0.17122 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44
|
|
V V V V
|
|
Eigenvalues -- 5.84803 5.84803 5.90708 9.38204
|
|
1 1 N 1S 0.00000 0.00000 -0.22907 -1.36414
|
|
2 2S 0.00000 0.00000 0.03921 -5.23492
|
|
3 3S 0.00000 0.00000 0.77958 2.30236
|
|
4 4S 0.00000 0.00000 -0.23219 -2.07182
|
|
5 5PX 0.00000 0.23955 0.00000 0.00000
|
|
6 5PY 0.23955 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.47848 -0.52490
|
|
8 6PX 0.00000 -0.77750 0.00000 0.00000
|
|
9 6PY -0.77750 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 -0.02814 3.99291
|
|
11 7PX 0.00000 -0.06923 0.00000 0.00000
|
|
12 7PY -0.06923 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.32706 1.39577
|
|
14 8D 0 0.00000 0.00000 0.98471 -0.57207
|
|
15 8D+1 0.00000 0.39232 0.00000 0.00000
|
|
16 8D-1 0.39232 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.82976 -1.71485
|
|
20 9D+1 0.00000 0.66112 0.00000 0.00000
|
|
21 9D-1 0.66112 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.50253 0.74784
|
|
25 10F+1 0.00000 -1.14250 0.00000 0.00000
|
|
26 10F-1 -1.14250 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.00000 0.00000 0.62121 0.51600
|
|
32 2S 0.00000 0.00000 -0.25010 5.93822
|
|
33 3S 0.00000 0.00000 0.08462 0.14880
|
|
34 4PX 0.00000 0.62370 0.00000 0.00000
|
|
35 4PY 0.62370 0.00000 0.00000 0.00000
|
|
36 4PZ 0.00000 0.00000 -0.10631 1.33700
|
|
37 5PX 0.00000 0.54033 0.00000 0.00000
|
|
38 5PY 0.54033 0.00000 0.00000 0.00000
|
|
39 5PZ 0.00000 0.00000 -0.46940 3.12510
|
|
40 6D 0 0.00000 0.00000 -0.85447 1.21403
|
|
41 6D+1 0.00000 1.14469 0.00000 0.00000
|
|
42 6D-1 1.14469 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 1.00146
|
|
2 2S -0.12237 0.28846
|
|
3 3S 0.01034 0.07708 0.02257
|
|
4 4S -0.08007 0.20991 0.05728 0.18454
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.12813
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.01202 0.03005 0.00925 0.07019 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.17254
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.00870 0.03290 0.01049 0.08351 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.12603
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.01389 0.03943 0.01157 0.06557 0.00000
|
|
14 8D 0 -0.00032 0.00113 0.00024 -0.00181 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00210
|
|
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 -0.00161 0.00184 0.00034 -0.00316 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00788
|
|
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 0.00055 -0.00110 -0.00028 -0.00050 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00100
|
|
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 H 1S -0.01120 0.02655 0.00630 -0.01304 0.00000
|
|
32 2S -0.00338 0.00897 0.00106 -0.04841 0.00000
|
|
33 3S 0.00317 -0.01067 -0.00330 -0.02367 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00282
|
|
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 4PZ -0.00162 0.00438 0.00110 0.00002 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00763
|
|
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5PZ -0.00013 0.00268 0.00063 -0.00348 0.00000
|
|
40 6D 0 -0.00038 0.00054 0.00011 -0.00090 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00119
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.12813
|
|
7 5PZ 0.00000 0.07677
|
|
8 6PX 0.00000 0.00000 0.23234
|
|
9 6PY 0.17254 0.00000 0.00000 0.23234
|
|
10 6PZ 0.00000 0.09415 0.00000 0.00000 0.11554
|
|
11 7PX 0.00000 0.00000 0.16972 0.00000 0.00000
|
|
12 7PY 0.12603 0.00000 0.00000 0.16972 0.00000
|
|
13 7PZ 0.00000 0.06027 0.00000 0.00000 0.07370
|
|
14 8D 0 0.00000 -0.00391 0.00000 0.00000 -0.00483
|
|
15 8D+1 0.00000 0.00000 -0.00282 0.00000 0.00000
|
|
16 8D-1 -0.00210 0.00000 0.00000 -0.00282 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 -0.00666 0.00000 0.00000 -0.00823
|
|
20 9D+1 0.00000 0.00000 -0.01061 0.00000 0.00000
|
|
21 9D-1 -0.00788 0.00000 0.00000 -0.01061 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 0.00035 0.00000 0.00000 0.00044
|
|
25 10F+1 0.00000 0.00000 -0.00135 0.00000 0.00000
|
|
26 10F-1 -0.00100 0.00000 0.00000 -0.00135 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 H 1S 0.00000 -0.04656 0.00000 0.00000 -0.05774
|
|
32 2S 0.00000 -0.08282 0.00000 0.00000 -0.10215
|
|
33 3S 0.00000 -0.02534 0.00000 0.00000 -0.03107
|
|
34 4PX 0.00000 0.00000 0.00379 0.00000 0.00000
|
|
35 4PY 0.00282 0.00000 0.00000 0.00379 0.00000
|
|
36 4PZ 0.00000 -0.00438 0.00000 0.00000 -0.00545
|
|
37 5PX 0.00000 0.00000 0.01028 0.00000 0.00000
|
|
38 5PY 0.00763 0.00000 0.00000 0.01028 0.00000
|
|
39 5PZ 0.00000 -0.00801 0.00000 0.00000 -0.00990
|
|
40 6D 0 0.00000 -0.00192 0.00000 0.00000 -0.00237
|
|
41 6D+1 0.00000 0.00000 0.00160 0.00000 0.00000
|
|
42 6D-1 0.00119 0.00000 0.00000 0.00160 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.12397
|
|
12 7PY 0.00000 0.12397
|
|
13 7PZ 0.00000 0.00000 0.04823
|
|
14 8D 0 0.00000 0.00000 -0.00291 0.00022
|
|
15 8D+1 -0.00206 0.00000 0.00000 0.00000 0.00003
|
|
16 8D-1 0.00000 -0.00206 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 -0.00498 0.00038 0.00000
|
|
20 9D+1 -0.00775 0.00000 0.00000 0.00000 0.00013
|
|
21 9D-1 0.00000 -0.00775 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 0.00020 -0.00003 0.00000
|
|
25 10F+1 -0.00098 0.00000 0.00000 0.00000 0.00002
|
|
26 10F-1 0.00000 -0.00098 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 H 1S 0.00000 0.00000 -0.03399 0.00280 0.00000
|
|
32 2S 0.00000 0.00000 -0.06264 0.00461 0.00000
|
|
33 3S 0.00000 0.00000 -0.01994 0.00128 0.00000
|
|
34 4PX 0.00277 0.00000 0.00000 0.00000 -0.00005
|
|
35 4PY 0.00000 0.00277 0.00000 0.00000 0.00000
|
|
36 4PZ 0.00000 0.00000 -0.00309 0.00028 0.00000
|
|
37 5PX 0.00751 0.00000 0.00000 0.00000 -0.00012
|
|
38 5PY 0.00000 0.00751 0.00000 0.00000 0.00000
|
|
39 5PZ 0.00000 0.00000 -0.00595 0.00046 0.00000
|
|
40 6D 0 0.00000 0.00000 -0.00143 0.00011 0.00000
|
|
41 6D+1 0.00117 0.00000 0.00000 0.00000 -0.00002
|
|
42 6D-1 0.00000 0.00117 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00003
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00065
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00048
|
|
21 9D-1 0.00013 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 -0.00005 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
26 10F-1 0.00002 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 H 1S 0.00000 0.00000 0.00000 0.00476 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00785 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00219 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 -0.00017
|
|
35 4PY -0.00005 0.00000 0.00000 0.00000 0.00000
|
|
36 4PZ 0.00000 0.00000 0.00000 0.00048 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 -0.00047
|
|
38 5PY -0.00012 0.00000 0.00000 0.00000 0.00000
|
|
39 5PZ 0.00000 0.00000 0.00000 0.00079 0.00000
|
|
40 6D 0 0.00000 0.00000 0.00000 0.00019 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00007
|
|
42 6D-1 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00048
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00001
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
26 10F-1 0.00006 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 H 1S 0.00000 0.00000 0.00000 -0.00041 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 -0.00056 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 -0.00011 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
35 4PY -0.00017 0.00000 0.00000 0.00000 0.00000
|
|
36 4PZ 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 -0.00006
|
|
38 5PY -0.00047 0.00000 0.00000 0.00000 0.00000
|
|
39 5PZ 0.00000 0.00000 0.00000 -0.00006 0.00000
|
|
40 6D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
42 6D-1 -0.00007 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 10F-1 0.00001
|
|
27 10F+2 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 4PY -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 5PY -0.00006 0.00000 0.00000 0.00000 0.00000
|
|
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 2 H 1S 0.03548
|
|
32 2S 0.05692 0.09553
|
|
33 3S 0.01525 0.02722 0.00837
|
|
34 4PX 0.00000 0.00000 0.00000 0.00006
|
|
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
36 4PZ 0.00364 0.00563 0.00143 0.00000 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00017 0.00000
|
|
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00017
|
|
39 5PZ 0.00580 0.00951 0.00263 0.00000 0.00000
|
|
40 6D 0 0.00137 0.00226 0.00063 0.00000 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 4PZ 0.00038
|
|
37 5PX 0.00000 0.00045
|
|
38 5PY 0.00000 0.00000 0.00045
|
|
39 5PZ 0.00058 0.00000 0.00000 0.00096
|
|
40 6D 0 0.00014 0.00000 0.00000 0.00023 0.00005
|
|
41 6D+1 0.00000 0.00007 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44
|
|
41 6D+1 0.00001
|
|
42 6D-1 0.00000 0.00001
|
|
43 6D+2 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 1.00146
|
|
2 2S -0.12237 0.28846
|
|
3 3S 0.01034 0.07708 0.02257
|
|
4 4S -0.08007 0.20991 0.05728 0.18454
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.01202 0.03005 0.00925 0.07019 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.00870 0.03290 0.01049 0.08351 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.01389 0.03943 0.01157 0.06557 0.00000
|
|
14 8D 0 -0.00032 0.00113 0.00024 -0.00181 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 -0.00161 0.00184 0.00034 -0.00316 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 0.00055 -0.00110 -0.00028 -0.00050 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 H 1S -0.01120 0.02655 0.00630 -0.01304 0.00000
|
|
32 2S -0.00338 0.00897 0.00106 -0.04841 0.00000
|
|
33 3S 0.00317 -0.01067 -0.00330 -0.02367 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 4PZ -0.00162 0.00438 0.00110 0.00002 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5PZ -0.00013 0.00268 0.00063 -0.00348 0.00000
|
|
40 6D 0 -0.00038 0.00054 0.00011 -0.00090 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.00000
|
|
7 5PZ 0.00000 0.07677
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.09415 0.00000 0.00000 0.11554
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.06027 0.00000 0.00000 0.07370
|
|
14 8D 0 0.00000 -0.00391 0.00000 0.00000 -0.00483
|
|
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 -0.00666 0.00000 0.00000 -0.00823
|
|
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 0.00035 0.00000 0.00000 0.00044
|
|
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 H 1S 0.00000 -0.04656 0.00000 0.00000 -0.05774
|
|
32 2S 0.00000 -0.08282 0.00000 0.00000 -0.10215
|
|
33 3S 0.00000 -0.02534 0.00000 0.00000 -0.03107
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 4PZ 0.00000 -0.00438 0.00000 0.00000 -0.00545
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5PZ 0.00000 -0.00801 0.00000 0.00000 -0.00990
|
|
40 6D 0 0.00000 -0.00192 0.00000 0.00000 -0.00237
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.04823
|
|
14 8D 0 0.00000 0.00000 -0.00291 0.00022
|
|
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 -0.00498 0.00038 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 0.00020 -0.00003 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 H 1S 0.00000 0.00000 -0.03399 0.00280 0.00000
|
|
32 2S 0.00000 0.00000 -0.06264 0.00461 0.00000
|
|
33 3S 0.00000 0.00000 -0.01994 0.00128 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 4PZ 0.00000 0.00000 -0.00309 0.00028 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5PZ 0.00000 0.00000 -0.00595 0.00046 0.00000
|
|
40 6D 0 0.00000 0.00000 -0.00143 0.00011 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00065
|
|
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 -0.00005 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 H 1S 0.00000 0.00000 0.00000 0.00476 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00785 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00219 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 4PZ 0.00000 0.00000 0.00000 0.00048 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5PZ 0.00000 0.00000 0.00000 0.00079 0.00000
|
|
40 6D 0 0.00000 0.00000 0.00000 0.00019 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00001
|
|
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 H 1S 0.00000 0.00000 0.00000 -0.00041 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 -0.00056 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 -0.00011 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 4PZ 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5PZ 0.00000 0.00000 0.00000 -0.00006 0.00000
|
|
40 6D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 10F-1 0.00000
|
|
27 10F+2 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 2 H 1S 0.03548
|
|
32 2S 0.05692 0.09553
|
|
33 3S 0.01525 0.02722 0.00837
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000
|
|
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 4PZ 0.00364 0.00563 0.00143 0.00000 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5PZ 0.00580 0.00951 0.00263 0.00000 0.00000
|
|
40 6D 0 0.00137 0.00226 0.00063 0.00000 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 4PZ 0.00038
|
|
37 5PX 0.00000 0.00000
|
|
38 5PY 0.00000 0.00000 0.00000
|
|
39 5PZ 0.00058 0.00000 0.00000 0.00096
|
|
40 6D 0 0.00014 0.00000 0.00000 0.00023 0.00005
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44
|
|
41 6D+1 0.00000
|
|
42 6D-1 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 N 1S 2.00291
|
|
2 2S -0.02511 0.57691
|
|
3 3S 0.01084 0.11691 0.04513
|
|
4 4S -0.02360 0.34920 0.06048 0.36908
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.12813
|
|
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 0.10516
|
|
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 0.02738
|
|
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 H 1S -0.00020 0.01140 0.00102 -0.00739 0.00000
|
|
32 2S -0.00045 0.00814 0.00055 -0.05777 0.00000
|
|
33 3S 0.00042 -0.01011 -0.00172 -0.03469 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 4PZ -0.00007 0.00219 0.00036 0.00000 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00102
|
|
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5PZ -0.00004 0.00311 0.00057 -0.00300 0.00000
|
|
40 6D 0 -0.00007 0.00024 0.00006 -0.00012 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00019
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.12813
|
|
7 5PZ 0.00000 0.15354
|
|
8 6PX 0.00000 0.00000 0.23234
|
|
9 6PY 0.10516 0.00000 0.00000 0.23234
|
|
10 6PZ 0.00000 0.11476 0.00000 0.00000 0.23108
|
|
11 7PX 0.00000 0.00000 0.11326 0.00000 0.00000
|
|
12 7PY 0.02738 0.00000 0.00000 0.11326 0.00000
|
|
13 7PZ 0.00000 0.02618 0.00000 0.00000 0.09836
|
|
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 H 1S 0.00000 0.00937 0.00000 0.00000 0.04497
|
|
32 2S 0.00000 0.02540 0.00000 0.00000 0.09475
|
|
33 3S 0.00000 0.00272 0.00000 0.00000 0.01260
|
|
34 4PX 0.00000 0.00000 0.00062 0.00000 0.00000
|
|
35 4PY 0.00011 0.00000 0.00000 0.00062 0.00000
|
|
36 4PZ 0.00000 0.00182 0.00000 0.00000 0.00374
|
|
37 5PX 0.00000 0.00000 0.00405 0.00000 0.00000
|
|
38 5PY 0.00102 0.00000 0.00000 0.00405 0.00000
|
|
39 5PZ 0.00000 0.00320 0.00000 0.00000 0.00609
|
|
40 6D 0 0.00000 0.00114 0.00000 0.00000 0.00068
|
|
41 6D+1 0.00000 0.00000 0.00048 0.00000 0.00000
|
|
42 6D-1 0.00019 0.00000 0.00000 0.00048 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.12397
|
|
12 7PY 0.00000 0.12397
|
|
13 7PZ 0.00000 0.00000 0.09645
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00045
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
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 0.00040 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
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 H 1S 0.00000 0.00000 0.02770 0.00088 0.00000
|
|
32 2S 0.00000 0.00000 0.08033 0.00082 0.00000
|
|
33 3S 0.00000 0.00000 0.01807 0.00003 0.00000
|
|
34 4PX 0.00047 0.00000 0.00000 0.00000 0.00001
|
|
35 4PY 0.00000 0.00047 0.00000 0.00000 0.00000
|
|
36 4PZ 0.00000 0.00000 0.00021 0.00015 0.00000
|
|
37 5PX 0.00386 0.00000 0.00000 0.00000 0.00002
|
|
38 5PY 0.00000 0.00386 0.00000 0.00000 0.00000
|
|
39 5PZ 0.00000 0.00000 -0.00042 0.00004 0.00000
|
|
40 6D 0 0.00000 0.00000 -0.00018 0.00004 0.00000
|
|
41 6D+1 0.00015 0.00000 0.00000 0.00000 0.00001
|
|
42 6D-1 0.00000 0.00015 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00003
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00130
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00048
|
|
21 9D-1 0.00007 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 H 1S 0.00000 0.00000 0.00000 0.00459 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00513 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00029 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
35 4PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
36 4PZ 0.00000 0.00000 0.00000 0.00015 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00025
|
|
38 5PY 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
39 5PZ 0.00000 0.00000 0.00000 -0.00017 0.00000
|
|
40 6D 0 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
42 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00048
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00001
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
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 H 1S 0.00000 0.00000 0.00000 0.00023 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00007 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
35 4PY 0.00006 0.00000 0.00000 0.00000 0.00000
|
|
36 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
38 5PY 0.00025 0.00000 0.00000 0.00000 0.00000
|
|
39 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 10F-1 0.00001
|
|
27 10F+2 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 4PY -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 5PY -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 2 H 1S 0.07097
|
|
32 2S 0.08041 0.19106
|
|
33 3S 0.01139 0.04295 0.01674
|
|
34 4PX 0.00000 0.00000 0.00000 0.00006
|
|
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00010 0.00000
|
|
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 4PZ 0.00077
|
|
37 5PX 0.00000 0.00045
|
|
38 5PY 0.00000 0.00000 0.00045
|
|
39 5PZ 0.00072 0.00000 0.00000 0.00192
|
|
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44
|
|
41 6D+1 0.00001
|
|
42 6D-1 0.00000 0.00001
|
|
43 6D+2 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 N 1S 1.96463 0.98232 0.98232 0.00000
|
|
2 2S 1.03288 0.51644 0.51644 0.00000
|
|
3 3S 0.23422 0.11711 0.11711 0.00000
|
|
4 4S 0.65219 0.32610 0.32610 0.00000
|
|
5 5PX 0.26198 0.26198 0.00000 0.26198
|
|
6 5PY 0.26198 0.26198 0.00000 0.26198
|
|
7 5PZ 0.33813 0.16907 0.16907 0.00000
|
|
8 6PX 0.45591 0.45591 0.00000 0.45591
|
|
9 6PY 0.45591 0.45591 0.00000 0.45591
|
|
10 6PZ 0.60704 0.30352 0.30352 0.00000
|
|
11 7PX 0.26908 0.26908 0.00000 0.26908
|
|
12 7PY 0.26908 0.26908 0.00000 0.26908
|
|
13 7PZ 0.34670 0.17335 0.17335 0.00000
|
|
14 8D 0 0.00281 0.00141 0.00141 0.00000
|
|
15 8D+1 0.00013 0.00013 0.00000 0.00013
|
|
16 8D-1 0.00013 0.00013 0.00000 0.00013
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.01167 0.00583 0.00583 0.00000
|
|
20 9D+1 0.00089 0.00089 0.00000 0.00089
|
|
21 9D-1 0.00089 0.00089 0.00000 0.00089
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00033 0.00016 0.00016 0.00000
|
|
25 10F+1 -0.00001 -0.00001 0.00000 -0.00001
|
|
26 10F-1 -0.00001 -0.00001 0.00000 -0.00001
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.25533 0.12767 0.12767 0.00000
|
|
32 2S 0.47141 0.23570 0.23570 0.00000
|
|
33 3S 0.05868 0.02934 0.02934 0.00000
|
|
34 4PX 0.00143 0.00143 0.00000 0.00143
|
|
35 4PY 0.00143 0.00143 0.00000 0.00143
|
|
36 4PZ 0.01005 0.00503 0.00503 0.00000
|
|
37 5PX 0.00974 0.00974 0.00000 0.00974
|
|
38 5PY 0.00974 0.00974 0.00000 0.00974
|
|
39 5PZ 0.01201 0.00601 0.00601 0.00000
|
|
40 6D 0 0.00189 0.00095 0.00095 0.00000
|
|
41 6D+1 0.00085 0.00085 0.00000 0.00085
|
|
42 6D-1 0.00085 0.00085 0.00000 0.00085
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 N 6.887112 0.279462
|
|
2 H 0.279462 0.553965
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 N 1.953388 0.022572
|
|
2 H 0.022572 0.001467
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 N -0.166573 1.975960
|
|
2 H 0.166573 0.024040
|
|
Sum of Mulliken charges = 0.00000 2.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 N 0.000000 2.000000
|
|
Electronic spatial extent (au): <R**2>= 16.9204
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -1.6309 Tot= 1.6309
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -6.2120 YY= -6.2120 ZZ= -5.7473
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.1549 YY= -0.1549 ZZ= 0.3098
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.2732 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.3234 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.3234 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -5.2852 YYYY= -5.2852 ZZZZ= -8.4259 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -1.7617 XXZZ= -2.5392 YYZZ= -2.5392
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 3.545634309682D+00 E-N=-1.365184173275D+02 KE= 5.493343377737D+01
|
|
Symmetry A1 KE= 5.132835069295D+01
|
|
Symmetry A2 KE=-9.274271450638D-52
|
|
Symmetry B1 KE= 1.802541542209D+00
|
|
Symmetry B2 KE= 1.802541542209D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -15.635283 22.141893
|
|
2 O -1.154198 1.937157
|
|
3 O -0.584889 1.585125
|
|
4 O -0.535058 1.802542
|
|
5 O -0.535058 1.802542
|
|
6 V 0.147042 0.513376
|
|
7 V 0.503693 0.937606
|
|
8 V 0.596168 1.381591
|
|
9 V 0.596168 1.381591
|
|
10 V 0.626865 1.610239
|
|
11 V 0.762740 1.776248
|
|
12 V 0.833107 1.122480
|
|
13 V 0.833107 1.122480
|
|
14 V 1.198588 1.622114
|
|
15 V 1.198588 1.622114
|
|
16 V 1.410636 2.125144
|
|
17 V 1.551636 1.895770
|
|
18 V 1.551636 1.895770
|
|
19 V 1.833411 2.792590
|
|
20 V 2.538954 3.856717
|
|
21 V 3.169525 7.010134
|
|
22 V 3.169525 7.010134
|
|
23 V 3.362811 3.756460
|
|
24 V 3.362811 3.756460
|
|
25 V 3.612804 4.545343
|
|
26 V 3.612804 4.545343
|
|
27 V 3.641340 7.131505
|
|
28 V 3.959637 5.264967
|
|
29 V 4.110545 4.603777
|
|
30 V 4.110545 4.603777
|
|
31 V 4.197080 4.918500
|
|
32 V 4.197080 4.918500
|
|
33 V 4.368468 6.337105
|
|
34 V 4.568602 5.287993
|
|
35 V 4.568602 5.287993
|
|
36 V 4.798428 6.609251
|
|
37 V 4.798428 6.609251
|
|
38 V 4.989908 6.615932
|
|
39 V 4.989908 6.615932
|
|
40 V 5.691901 9.218036
|
|
41 V 5.848033 6.713406
|
|
42 V 5.848033 6.713406
|
|
43 V 5.907084 8.288214
|
|
44 V 9.382040 21.034112
|
|
Total kinetic energy from orbitals= 5.853851686179D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 N(14) 0.00000 0.00000 0.00000 0.00000
|
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 1.156869 1.156869 -2.313739
|
|
2 Atom -0.104886 -0.104886 0.209772
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -2.3137 -89.236 -31.842 -29.766 0.0000 0.0000 1.0000
|
|
1 N(14) Bbb 1.1569 44.618 15.921 14.883 1.0000 0.0000 0.0000
|
|
Bcc 1.1569 44.618 15.921 14.883 0.0000 1.0000 0.0000
|
|
|
|
Baa -0.1049 -55.962 -19.969 -18.667 1.0000 0.0000 0.0000
|
|
2 H(1) Bbb -0.1049 -55.962 -19.969 -18.667 0.0000 1.0000 0.0000
|
|
Bcc 0.2098 111.925 39.937 37.334 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Wed Mar 27 04:19:20 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\H1N1(3)\LOOS\27-Mar-2019\
|
|
0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,3\N\H,1,1.0447328\\Ver
|
|
sion=ES64L-G09RevD.01\State=3-SG\HF=-54.9732794\MP2=-55.1182999\MP3=-5
|
|
5.1349933\PUHF=-54.9732794\PMP2-0=-55.1182999\MP4SDQ=-55.1364325\CCSD=
|
|
-55.1366611\CCSD(T)=-55.140576\RMSD=7.199e-10\PG=C*V [C*(H1N1)]\\@
|
|
|
|
|
|
KNOWLEDGE IS EXPERIMENT'S DAUGHTER.
|
|
-- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492
|
|
Job cpu time: 0 days 0 hours 0 minutes 18.8 seconds.
|
|
File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Mar 27 04:19:20 2019.
|