2745 lines
172 KiB
Plaintext
2745 lines
172 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=NH2.inp
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Output=NH2.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193029.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193030.
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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 04:19:21 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 2
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N
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H 1 RBH
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H 1 RBH 2 HBH
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Variables:
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RBH 1.03128
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HBH 101.91771
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NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3
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IAtWgt= 14 1 1
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AtmWgt= 14.0030740 1.0078250 1.0078250
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NucSpn= 2 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000
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NQMom= 2.0440000 0.0000000 0.0000000
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NMagM= 0.4037610 2.7928460 2.7928460
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AtZNuc= 7.0000000 1.0000000 1.0000000
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Leave Link 101 at Wed Mar 27 04:19:21 2019, MaxMem= 33554432 cpu: 0.0
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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 1.031285
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3 1 0 1.009056 0.000000 -0.212967
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 N 0.000000
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2 H 1.031285 0.000000
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3 H 1.031285 1.601985 0.000000
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Stoichiometry H2N(2)
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Framework group C2V[C2(N),SGV(H2)]
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Deg. of freedom 2
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Full point group C2V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 7 0 0.000000 0.000000 0.144352
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2 1 0 0.000000 0.800992 -0.505232
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3 1 0 0.000000 -0.800992 -0.505232
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---------------------------------------------------------------------
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Rotational constants (GHZ): 679.7294715 390.7915833 248.1338925
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Leave Link 202 at Wed Mar 27 04:19:21 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 42 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 0.272785701268
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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 0.272785701268
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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 0.272785701268
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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 0.272785701268
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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 0.272785701268
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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 0.272785701268
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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 0.272785701268
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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 0.272785701268
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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 0.272785701268
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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 0.272785701268
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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 1.513656383558 -0.954749954440
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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 1.513656383558 -0.954749954440
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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 1.513656383558 -0.954749954440
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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 1.513656383558 -0.954749954440
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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 1.513656383558 -0.954749954440
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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 1.513656383558 -0.954749954440
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0.1057000000D+01 0.1000000000D+01
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Atom H3 Shell 17 S 3 bf 45 - 45 0.000000000000 -1.513656383558 -0.954749954440
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H3 Shell 18 S 1 bf 46 - 46 0.000000000000 -1.513656383558 -0.954749954440
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0.3258000000D+00 0.1000000000D+01
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Atom H3 Shell 19 S 1 bf 47 - 47 0.000000000000 -1.513656383558 -0.954749954440
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0.1027000000D+00 0.1000000000D+01
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Atom H3 Shell 20 P 1 bf 48 - 50 0.000000000000 -1.513656383558 -0.954749954440
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0.1407000000D+01 0.1000000000D+01
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Atom H3 Shell 21 P 1 bf 51 - 53 0.000000000000 -1.513656383558 -0.954749954440
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0.3880000000D+00 0.1000000000D+01
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Atom H3 Shell 22 D 1 bf 54 - 58 0.000000000000 -1.513656383558 -0.954749954440
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0.1057000000D+01 0.1000000000D+01
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There are 27 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 7 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 12 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 19 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 23 symmetry adapted basis functions of A1 symmetry.
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There are 7 symmetry adapted basis functions of A2 symmetry.
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There are 11 symmetry adapted basis functions of B1 symmetry.
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There are 17 symmetry adapted basis functions of B2 symmetry.
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58 basis functions, 86 primitive gaussians, 65 cartesian basis functions
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5 alpha electrons 4 beta electrons
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nuclear repulsion energy 7.5140656681 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= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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 04:19:21 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 58 RedAO= T EigKep= 3.96D-03 NBF= 23 7 11 17
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NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 11 17
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Leave Link 302 at Wed Mar 27 04:19:21 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 04:19:21 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(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= -55.5903375617146
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JPrj=0 DoOrth=F DoCkMO=F.
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|
Initial guess orbital symmetries:
|
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|
Occupied (A1) (A1) (B2) (A1) (B1)
|
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Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2)
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(B1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1)
|
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(B2) (B1) (B1) (A1) (A1) (A2) (B2) (B2) (B2) (B1)
|
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|
(A2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2)
|
||
|
(B1) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A2) (A1)
|
||
|
(B2) (B2) (A1)
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|
The electronic state of the initial guess is 2-B1.
|
||
|
Leave Link 401 at Wed Mar 27 04:19:21 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
|
Restricted open shell SCF:
|
||
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Using DIIS extrapolation, IDIIS= 1040.
|
||
|
Integral symmetry usage will be decided dynamically.
|
||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3462475.
|
||
|
IVT= 32227 IEndB= 32227 NGot= 33554432 MDV= 32763450
|
||
|
LenX= 32763450 LenY= 32758784
|
||
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||
|
Requested convergence on MAX density matrix=1.00D-06.
|
||
|
Requested convergence on energy=1.00D-06.
|
||
|
No special actions if energy rises.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
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|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -55.5408997765326
|
||
|
DIIS: error= 4.14D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -55.5408997765326 IErMin= 1 ErrMin= 4.14D-02
|
||
|
ErrMax= 4.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-01 BMatP= 1.05D-01
|
||
|
IDIUse=3 WtCom= 5.86D-01 WtEn= 4.14D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.228 Goal= None Shift= 0.000
|
||
|
GapD= 0.228 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||
|
Damping current iteration by 5.00D-01
|
||
|
RMSDP=2.34D-03 MaxDP=3.98D-02 OVMax= 8.26D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -55.5611920548991 Delta-E= -0.020292278366 Rises=F Damp=T
|
||
|
DIIS: error= 2.20D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -55.5611920548991 IErMin= 2 ErrMin= 2.20D-02
|
||
|
ErrMax= 2.20D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-02 BMatP= 1.05D-01
|
||
|
IDIUse=3 WtCom= 7.80D-01 WtEn= 2.20D-01
|
||
|
Coeff-Com: -0.594D+00 0.159D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.464D+00 0.146D+01
|
||
|
Gap= 0.261 Goal= None Shift= 0.000
|
||
|
RMSDP=1.11D-03 MaxDP=4.00D-02 DE=-2.03D-02 OVMax= 6.88D-02
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -55.5800414536593 Delta-E= -0.018849398760 Rises=F Damp=F
|
||
|
DIIS: error= 6.18D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -55.5800414536593 IErMin= 3 ErrMin= 6.18D-03
|
||
|
ErrMax= 6.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-04 BMatP= 2.24D-02
|
||
|
IDIUse=3 WtCom= 9.38D-01 WtEn= 6.18D-02
|
||
|
Coeff-Com: -0.163D+00 0.269D+00 0.894D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.153D+00 0.252D+00 0.900D+00
|
||
|
Gap= 0.251 Goal= None Shift= 0.000
|
||
|
RMSDP=2.86D-04 MaxDP=1.09D-02 DE=-1.88D-02 OVMax= 1.20D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -55.5806269580978 Delta-E= -0.000585504439 Rises=F Damp=F
|
||
|
DIIS: error= 5.26D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -55.5806269580978 IErMin= 4 ErrMin= 5.26D-04
|
||
|
ErrMax= 5.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 6.80D-04
|
||
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.26D-03
|
||
|
Coeff-Com: 0.265D-01-0.479D-01-0.882D-01 0.111D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.263D-01-0.477D-01-0.878D-01 0.111D+01
|
||
|
Gap= 0.252 Goal= None Shift= 0.000
|
||
|
RMSDP=5.76D-05 MaxDP=1.32D-03 DE=-5.86D-04 OVMax= 2.07D-03
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -55.5806422701874 Delta-E= -0.000015312090 Rises=F Damp=F
|
||
|
DIIS: error= 1.58D-04 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -55.5806422701874 IErMin= 5 ErrMin= 1.58D-04
|
||
|
ErrMax= 1.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-07 BMatP= 1.01D-05
|
||
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03
|
||
|
Coeff-Com: -0.372D-02 0.622D-02 0.136D-01-0.209D+00 0.119D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.372D-02 0.621D-02 0.136D-01-0.209D+00 0.119D+01
|
||
|
Gap= 0.252 Goal= None Shift= 0.000
|
||
|
RMSDP=1.88D-05 MaxDP=3.22D-04 DE=-1.53D-05 OVMax= 7.36D-04
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -55.5806434414414 Delta-E= -0.000001171254 Rises=F Damp=F
|
||
|
DIIS: error= 3.04D-05 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -55.5806434414414 IErMin= 6 ErrMin= 3.04D-05
|
||
|
ErrMax= 3.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-08 BMatP= 5.40D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.107D-02-0.181D-02-0.755D-02-0.778D-02-0.138D+00 0.115D+01
|
||
|
Coeff: 0.107D-02-0.181D-02-0.755D-02-0.778D-02-0.138D+00 0.115D+01
|
||
|
Gap= 0.252 Goal= None Shift= 0.000
|
||
|
RMSDP=6.85D-06 MaxDP=8.61D-05 DE=-1.17D-06 OVMax= 2.49D-04
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -55.5806435278294 Delta-E= -0.000000086388 Rises=F Damp=F
|
||
|
DIIS: error= 1.19D-05 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -55.5806435278294 IErMin= 7 ErrMin= 1.19D-05
|
||
|
ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 2.81D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.532D-03-0.954D-03-0.746D-03 0.153D-01-0.894D-02-0.231D+00
|
||
|
Coeff-Com: 0.123D+01
|
||
|
Coeff: 0.532D-03-0.954D-03-0.746D-03 0.153D-01-0.894D-02-0.231D+00
|
||
|
Coeff: 0.123D+01
|
||
|
Gap= 0.252 Goal= None Shift= 0.000
|
||
|
RMSDP=1.58D-06 MaxDP=3.45D-05 DE=-8.64D-08 OVMax= 4.46D-05
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -55.5806435310814 Delta-E= -0.000000003252 Rises=F Damp=F
|
||
|
DIIS: error= 3.48D-06 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -55.5806435310814 IErMin= 8 ErrMin= 3.48D-06
|
||
|
ErrMax= 3.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 1.43D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.188D-04 0.231D-04 0.190D-03 0.565D-03 0.208D-02-0.667D-02
|
||
|
Coeff-Com: -0.303D+00 0.131D+01
|
||
|
Coeff: -0.188D-04 0.231D-04 0.190D-03 0.565D-03 0.208D-02-0.667D-02
|
||
|
Coeff: -0.303D+00 0.131D+01
|
||
|
Gap= 0.252 Goal= None Shift= 0.000
|
||
|
RMSDP=4.23D-07 MaxDP=9.92D-06 DE=-3.25D-09 OVMax= 1.18D-05
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -55.5806435313337 Delta-E= -0.000000000252 Rises=F Damp=F
|
||
|
DIIS: error= 3.04D-07 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -55.5806435313337 IErMin= 9 ErrMin= 3.04D-07
|
||
|
ErrMax= 3.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-12 BMatP= 1.15D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.211D-04 0.403D-04-0.564D-04-0.112D-02 0.662D-04 0.220D-01
|
||
|
Coeff-Com: -0.289D-01-0.249D+00 0.126D+01
|
||
|
Coeff: -0.211D-04 0.403D-04-0.564D-04-0.112D-02 0.662D-04 0.220D-01
|
||
|
Coeff: -0.289D-01-0.249D+00 0.126D+01
|
||
|
Gap= 0.252 Goal= None Shift= 0.000
|
||
|
RMSDP=4.31D-08 MaxDP=7.46D-07 DE=-2.52D-10 OVMax= 1.73D-06
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -55.5806435313397 Delta-E= -0.000000000006 Rises=F Damp=F
|
||
|
DIIS: error= 1.43D-07 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -55.5806435313397 IErMin=10 ErrMin= 1.43D-07
|
||
|
ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-13 BMatP= 2.48D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.635D-05 0.110D-04 0.351D-04-0.699D-04 0.245D-03-0.200D-02
|
||
|
Coeff-Com: -0.799D-04 0.451D-01-0.271D+00 0.123D+01
|
||
|
Coeff: -0.635D-05 0.110D-04 0.351D-04-0.699D-04 0.245D-03-0.200D-02
|
||
|
Coeff: -0.799D-04 0.451D-01-0.271D+00 0.123D+01
|
||
|
Gap= 0.252 Goal= None Shift= 0.000
|
||
|
RMSDP=1.08D-08 MaxDP=2.65D-07 DE=-6.03D-12 OVMax= 3.46D-07
|
||
|
|
||
|
Cycle 11 Pass 1 IDiag 1:
|
||
|
E= -55.5806435313400 Delta-E= 0.000000000000 Rises=F Damp=F
|
||
|
DIIS: error= 4.24D-08 at cycle 11 NSaved= 11.
|
||
|
NSaved=11 IEnMin=11 EnMin= -55.5806435313400 IErMin=11 ErrMin= 4.24D-08
|
||
|
ErrMax= 4.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-14 BMatP= 1.61D-13
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.963D-06 0.172D-05 0.109D-05-0.216D-04 0.164D-04 0.322D-03
|
||
|
Coeff-Com: -0.250D-02 0.644D-02 0.875D-02-0.210D+00 0.120D+01
|
||
|
Coeff: -0.963D-06 0.172D-05 0.109D-05-0.216D-04 0.164D-04 0.322D-03
|
||
|
Coeff: -0.250D-02 0.644D-02 0.875D-02-0.210D+00 0.120D+01
|
||
|
Gap= 0.252 Goal= None Shift= 0.000
|
||
|
RMSDP=2.14D-09 MaxDP=9.92D-08 DE=-2.70D-13 OVMax= 1.19D-07
|
||
|
|
||
|
SCF Done: E(ROHF) = -55.5806435313 A.U. after 11 cycles
|
||
|
NFock= 11 Conv=0.21D-08 -V/T= 2.0012
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 5.551441120874D+01 PE=-1.456327396014D+02 EE= 2.702361919320D+01
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.7500, after 0.7500
|
||
|
Leave Link 502 at Wed Mar 27 04:19:22 2019, MaxMem= 33554432 cpu: 0.4
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
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
|
||
|
DSYEVD-2 returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 1118004 trying DSYEV.
|
||
|
Largest valence mixing into a core orbital is 1.78D-04
|
||
|
Largest core mixing into a valence orbital is 2.43D-05
|
||
|
Largest valence mixing into a core orbital is 2.02D-04
|
||
|
Largest core mixing into a valence orbital is 4.16D-05
|
||
|
Range of M.O.s used for correlation: 2 58
|
||
|
NBasis= 58 NAE= 5 NBE= 4 NFC= 1 NFV= 0
|
||
|
NROrb= 57 NOA= 4 NOB= 3 NVA= 53 NVB= 54
|
||
|
Singles contribution to E2= -0.3117954979D-02
|
||
|
Leave Link 801 at Wed Mar 27 04:19:23 2019, MaxMem= 33554432 cpu: 0.4
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 4 MOrb= 4 LenV= 33271047
|
||
|
LASXX= 88542 LTotXX= 88542 LenRXX= 183223
|
||
|
LTotAB= 94681 MaxLAS= 346788 LenRXY= 0
|
||
|
NonZer= 271765 LenScr= 786432 LnRSAI= 346788
|
||
|
LnScr1= 917504 LExtra= 0 Total= 2233947
|
||
|
MaxDsk= -1 SrtSym= T 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= 4 MOrb= 3 LenV= 33271047
|
||
|
LASXX= 68438 LTotXX= 68438 LenRXX= 131786
|
||
|
LTotAB= 63348 MaxLAS= 260091 LenRXY= 0
|
||
|
NonZer= 200224 LenScr= 720896 LnRSAI= 260091
|
||
|
LnScr1= 720896 LExtra= 0 Total= 1833669
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 3.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
Spin components of T(2) and E(2):
|
||
|
alpha-alpha T2 = 0.7905404363D-02 E2= -0.2797585203D-01
|
||
|
alpha-beta T2 = 0.3955715894D-01 E2= -0.1469313084D+00
|
||
|
beta-beta T2 = 0.3555087482D-02 E2= -0.1224187970D-01
|
||
|
ANorm= 0.1025893113D+01
|
||
|
E2 = -0.1902669952D+00 EUMP2 = -0.55770910526490D+02
|
||
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||
|
E(PUHF)= -0.55580643531D+02 E(PMP2)= -0.55770910526D+02
|
||
|
Leave Link 804 at Wed Mar 27 04:19:24 2019, MaxMem= 33554432 cpu: 0.7
|
||
|
(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=3411002.
|
||
|
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= 1711 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= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
MP4(R+Q)= 0.19016097D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 2.4474375D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1867274644
|
||
|
E3= -0.15426148D-01 EROMP3= -0.55786336675D+02
|
||
|
E4(SDQ)= -0.12451447D-02 ROMP4(SDQ)= -0.55787581820D+02
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.18665847 E(Corr)= -55.767302003
|
||
|
NORM(A)= 0.10247246D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 1.3844412D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1891952773
|
||
|
DE(Corr)= -0.20176242 E(CORR)= -55.782405951 Delta=-1.51D-02
|
||
|
NORM(A)= 0.10254893D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 1.2240883D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1981775122
|
||
|
DE(Corr)= -0.20240189 E(CORR)= -55.783045424 Delta=-6.39D-04
|
||
|
NORM(A)= 0.10287543D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 6.4717507D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.2068775404
|
||
|
DE(Corr)= -0.20465710 E(CORR)= -55.785300631 Delta=-2.26D-03
|
||
|
NORM(A)= 0.10327573D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 4.2836262D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.2078524332
|
||
|
DE(Corr)= -0.20707507 E(CORR)= -55.787718603 Delta=-2.42D-03
|
||
|
NORM(A)= 0.10333009D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 4.9952353D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.2071691241
|
||
|
DE(Corr)= -0.20734488 E(CORR)= -55.787988414 Delta=-2.70D-04
|
||
|
NORM(A)= 0.10329827D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 5.1045174D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.2071739903
|
||
|
DE(Corr)= -0.20717163 E(CORR)= -55.787815160 Delta= 1.73D-04
|
||
|
NORM(A)= 0.10329861D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 1.6156123D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.2071727971
|
||
|
DE(Corr)= -0.20717276 E(CORR)= -55.787816287 Delta=-1.13D-06
|
||
|
NORM(A)= 0.10329853D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 6.7790610D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.2071729358
|
||
|
DE(Corr)= -0.20717254 E(CORR)= -55.787816069 Delta= 2.18D-07
|
||
|
NORM(A)= 0.10329857D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 3.1785749D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.2071726556
|
||
|
DE(Corr)= -0.20717274 E(CORR)= -55.787816274 Delta=-2.05D-07
|
||
|
NORM(A)= 0.10329855D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 1.1044458D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.2071728233
|
||
|
DE(Corr)= -0.20717276 E(CORR)= -55.787816288 Delta=-1.42D-08
|
||
|
NORM(A)= 0.10329856D+01
|
||
|
Iteration Nr. 12
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 2.7879086D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.2071727837
|
||
|
DE(Corr)= -0.20717279 E(CORR)= -55.787816321 Delta=-3.28D-08
|
||
|
NORM(A)= 0.10329856D+01
|
||
|
CI/CC converged in 12 iterations to DelEn=-3.28D-08 Conv= 1.00D-07 ErrA1= 2.79D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 3.00D-02
|
||
|
Time for triples= 28.56 seconds.
|
||
|
T4(CCSD)= -0.58324062D-02
|
||
|
T5(CCSD)= 0.79604034D-04
|
||
|
CCSD(T)= -0.55793569123D+02
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Wed Mar 27 04:22:16 2019, MaxMem= 33554432 cpu: 32.5
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (A1) (A1) (B2) (A1) (B1)
|
||
|
Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2)
|
||
|
(B1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1)
|
||
|
(B2) (B1) (B1) (A1) (A2) (A1) (B2) (B2) (A2) (B1)
|
||
|
(B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2)
|
||
|
(B1) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (A1)
|
||
|
(B2) (B2) (A1)
|
||
|
The electronic state is 2-B1.
|
||
|
Alpha occ. eigenvalues -- -15.59032 -1.15055 -0.63831 -0.50466 -0.50141
|
||
|
Alpha virt. eigenvalues -- 0.13743 0.20715 0.47478 0.55836 0.60582
|
||
|
Alpha virt. eigenvalues -- 0.60729 0.71304 0.75423 0.80779 0.81528
|
||
|
Alpha virt. eigenvalues -- 0.89068 1.16187 1.41891 1.42482 1.55468
|
||
|
Alpha virt. eigenvalues -- 1.56505 1.73561 1.76483 1.84654 2.51386
|
||
|
Alpha virt. eigenvalues -- 2.65484 3.19178 3.25173 3.33812 3.45680
|
||
|
Alpha virt. eigenvalues -- 3.53214 3.54185 3.68548 3.75279 3.76128
|
||
|
Alpha virt. eigenvalues -- 3.77363 3.83998 3.99459 4.12373 4.14928
|
||
|
Alpha virt. eigenvalues -- 4.23120 4.31265 4.45153 4.51614 4.61831
|
||
|
Alpha virt. eigenvalues -- 4.85999 5.02200 5.03894 5.19561 5.54606
|
||
|
Alpha virt. eigenvalues -- 5.77264 5.81778 5.85116 6.00828 6.16347
|
||
|
Alpha virt. eigenvalues -- 6.25544 7.14168 11.45071
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
|
||
|
Eigenvalues -- -15.59032 -1.15055 -0.63831 -0.50466 -0.50141
|
||
|
1 1 N 1S 0.97797 -0.18905 0.00000 -0.07943 0.00000
|
||
|
2 2S -0.00879 0.46313 0.00000 0.21687 0.00000
|
||
|
3 3S 0.04203 0.11882 0.00000 0.06251 0.00000
|
||
|
4 4S 0.00112 0.24399 0.00000 0.32151 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.34614
|
||
|
6 5PY 0.00000 0.00000 0.25592 0.00000 0.00000
|
||
|
7 5PZ -0.00239 -0.05767 0.00000 0.28572 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.46329
|
||
|
9 6PY 0.00000 0.00000 0.30814 0.00000 0.00000
|
||
|
10 6PZ 0.00177 -0.08118 0.00000 0.35494 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.37019
|
||
|
12 7PY 0.00000 0.00000 0.15171 0.00000 0.00000
|
||
|
13 7PZ 0.00017 -0.01693 0.00000 0.29094 0.00000
|
||
|
14 8D 0 0.00013 0.00238 0.00000 -0.00683 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00668
|
||
|
16 8D-1 0.00000 0.00000 -0.01735 0.00000 0.00000
|
||
|
17 8D+2 -0.00026 -0.00622 0.00000 0.00395 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.00020 0.00594 0.00000 -0.02249 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.02657
|
||
|
21 9D-1 0.00000 0.00000 -0.02386 0.00000 0.00000
|
||
|
22 9D+2 0.00036 -0.01028 0.00000 0.00628 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00007 0.00115 0.00000 -0.00057 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00329
|
||
|
26 10F-1 0.00000 0.00000 -0.00046 0.00000 0.00000
|
||
|
27 10F+2 0.00003 0.00347 0.00000 -0.00084 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 0.00201
|
||
|
30 10F-3 0.00000 0.00000 -0.00089 0.00000 0.00000
|
||
|
31 2 H 1S 0.00039 0.09943 0.14167 -0.07807 0.00000
|
||
|
32 2S 0.00128 0.10726 0.23887 -0.13839 0.00000
|
||
|
33 3S -0.00025 0.01190 0.08673 -0.04734 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00845
|
||
|
35 4PY -0.00006 -0.00972 -0.00898 0.00794 0.00000
|
||
|
36 4PZ -0.00003 0.00713 0.01196 0.00049 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.02107
|
||
|
38 5PY -0.00057 -0.01075 -0.01786 0.01803 0.00000
|
||
|
39 5PZ 0.00031 0.00482 0.02268 0.00994 0.00000
|
||
|
40 6D 0 -0.00010 0.00008 0.00149 0.00190 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00232
|
||
|
42 6D-1 0.00025 -0.00214 -0.00597 0.00155 0.00000
|
||
|
43 6D+2 0.00007 -0.00132 -0.00270 0.00256 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00261
|
||
|
45 3 H 1S 0.00039 0.09943 -0.14167 -0.07807 0.00000
|
||
|
46 2S 0.00128 0.10726 -0.23887 -0.13839 0.00000
|
||
|
47 3S -0.00025 0.01190 -0.08673 -0.04734 0.00000
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00845
|
||
|
49 4PY 0.00006 0.00972 -0.00898 -0.00794 0.00000
|
||
|
50 4PZ -0.00003 0.00713 -0.01196 0.00049 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.02107
|
||
|
52 5PY 0.00057 0.01075 -0.01786 -0.01803 0.00000
|
||
|
53 5PZ 0.00031 0.00482 -0.02268 0.00994 0.00000
|
||
|
54 6D 0 -0.00010 0.00008 -0.00149 0.00190 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00232
|
||
|
56 6D-1 -0.00025 0.00214 -0.00597 -0.00155 0.00000
|
||
|
57 6D+2 0.00007 -0.00132 0.00270 0.00256 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00261
|
||
|
6 7 8 9 10
|
||
|
(A1)--V (B2)--V (B2)--V (A1)--V (A1)--V
|
||
|
Eigenvalues -- 0.13743 0.20715 0.47478 0.55836 0.60582
|
||
|
1 1 N 1S -0.06506 0.00000 0.00000 -0.03330 0.05389
|
||
|
2 2S 0.15002 0.00000 0.00000 0.21967 -0.01000
|
||
|
3 3S 0.03608 0.00000 0.00000 -0.00412 -0.05494
|
||
|
4 4S 2.10148 0.00000 0.00000 2.56244 3.01438
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 -0.14330 0.04150 0.00000 0.00000
|
||
|
7 5PZ -0.07626 0.00000 0.00000 0.05609 0.26216
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 -0.25179 0.34137 0.00000 0.00000
|
||
|
10 6PZ -0.25930 0.00000 0.00000 -0.05461 0.16685
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 -1.04857 1.69482 0.00000 0.00000
|
||
|
13 7PZ -0.73273 0.00000 0.00000 -1.91068 -1.86009
|
||
|
14 8D 0 -0.00142 0.00000 0.00000 -0.00871 -0.02484
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 -0.00317 0.03221 0.00000 0.00000
|
||
|
17 8D+2 0.00371 0.00000 0.00000 0.02472 -0.00081
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.03893 0.00000 0.00000 0.07841 0.16135
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.10331 -0.30112 0.00000 0.00000
|
||
|
22 9D+2 -0.09485 0.00000 0.00000 -0.14422 -0.25810
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00511 0.00000 0.00000 0.01300 -0.00450
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 -0.00199 0.02785 0.00000 0.00000
|
||
|
27 10F+2 0.01331 0.00000 0.00000 0.03655 0.02599
|
||
|
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 0.00264 -0.02314 0.00000 0.00000
|
||
|
31 2 H 1S -0.01008 0.01583 -0.08180 -0.04043 0.08380
|
||
|
32 2S -0.37859 0.12720 -1.66190 -1.96734 -0.80510
|
||
|
33 3S -1.20587 1.90530 0.17877 -0.03020 -0.94439
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 4PY -0.00950 0.01228 0.04378 0.02474 -0.00934
|
||
|
36 4PZ 0.00449 -0.01274 -0.02470 -0.01663 -0.00482
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 5PY 0.19235 -0.13530 0.17422 0.20244 0.77729
|
||
|
39 5PZ -0.13105 0.11323 -0.12645 -0.22022 -0.26021
|
||
|
40 6D 0 -0.00225 -0.00117 0.00418 -0.00275 0.01421
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.01639 -0.00918 0.03633 0.02209 0.02617
|
||
|
43 6D+2 0.01071 -0.00723 0.01678 0.02643 0.03546
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 3 H 1S -0.01008 -0.01583 0.08180 -0.04043 0.08380
|
||
|
46 2S -0.37859 -0.12720 1.66190 -1.96734 -0.80510
|
||
|
47 3S -1.20587 -1.90530 -0.17877 -0.03020 -0.94439
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 4PY 0.00950 0.01228 0.04378 -0.02474 0.00934
|
||
|
50 4PZ 0.00449 0.01274 0.02470 -0.01663 -0.00482
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY -0.19235 -0.13530 0.17422 -0.20244 -0.77729
|
||
|
53 5PZ -0.13105 -0.11323 0.12645 -0.22022 -0.26021
|
||
|
54 6D 0 -0.00225 0.00117 -0.00418 -0.00275 0.01421
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6D-1 -0.01639 -0.00918 0.03633 -0.02209 -0.02617
|
||
|
57 6D+2 0.01071 0.00723 -0.01678 0.02643 0.03546
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
(B1)--V (B2)--V (A1)--V (A1)--V (A2)--V
|
||
|
Eigenvalues -- 0.60729 0.71304 0.75423 0.80779 0.81528
|
||
|
1 1 N 1S 0.00000 0.00000 0.06671 0.06202 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.36627 -0.53481 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.12298 -0.20043 0.00000
|
||
|
4 4S 0.00000 0.00000 2.79143 5.24374 0.00000
|
||
|
5 5PX -0.22786 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 -0.31182 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.06620 -0.07226 0.00000
|
||
|
8 6PX -0.79605 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.08017 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 -0.33855 -1.12148 0.00000
|
||
|
11 7PX 1.33832 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 2.67231 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.03781 -1.50794 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.02987 -0.00927 0.00000
|
||
|
15 8D+1 0.01523 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00956 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00739 -0.01198 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.02144
|
||
|
19 9D 0 0.00000 0.00000 -0.05900 0.04433 0.00000
|
||
|
20 9D+1 -0.05929 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 -0.66106 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 -0.30648 -0.25265 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.08215
|
||
|
24 10F 0 0.00000 0.00000 0.04121 0.02482 0.00000
|
||
|
25 10F+1 0.00636 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.03869 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.04566 0.07339 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.02211
|
||
|
29 10F+3 -0.01139 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 -0.03108 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S 0.00000 0.06015 0.02388 0.04237 0.00000
|
||
|
32 2S 0.00000 -1.15428 -0.57014 -2.16200 0.00000
|
||
|
33 3S 0.00000 -1.74522 -0.69474 -0.75883 0.00000
|
||
|
34 4PX 0.00724 0.00000 0.00000 0.00000 -0.06072
|
||
|
35 4PY 0.00000 0.02385 0.04341 0.02344 0.00000
|
||
|
36 4PZ 0.00000 -0.01270 0.01891 -0.05857 0.00000
|
||
|
37 5PX -0.13585 0.00000 0.00000 0.00000 0.77241
|
||
|
38 5PY 0.00000 0.75564 0.06362 0.94069 0.00000
|
||
|
39 5PZ 0.00000 -0.73212 -0.92856 -0.18689 0.00000
|
||
|
40 6D 0 0.00000 -0.00385 -0.03901 -0.00698 0.00000
|
||
|
41 6D+1 -0.00789 0.00000 0.00000 0.00000 0.01543
|
||
|
42 6D-1 0.00000 0.07050 0.07062 0.08302 0.00000
|
||
|
43 6D+2 0.00000 0.04146 0.01275 0.07079 0.00000
|
||
|
44 6D-2 0.01477 0.00000 0.00000 0.00000 -0.00486
|
||
|
45 3 H 1S 0.00000 -0.06015 0.02388 0.04237 0.00000
|
||
|
46 2S 0.00000 1.15428 -0.57014 -2.16200 0.00000
|
||
|
47 3S 0.00000 1.74522 -0.69474 -0.75883 0.00000
|
||
|
48 4PX 0.00724 0.00000 0.00000 0.00000 0.06072
|
||
|
49 4PY 0.00000 0.02385 -0.04341 -0.02344 0.00000
|
||
|
50 4PZ 0.00000 0.01270 0.01891 -0.05857 0.00000
|
||
|
51 5PX -0.13585 0.00000 0.00000 0.00000 -0.77241
|
||
|
52 5PY 0.00000 0.75564 -0.06362 -0.94069 0.00000
|
||
|
53 5PZ 0.00000 0.73212 -0.92856 -0.18689 0.00000
|
||
|
54 6D 0 0.00000 0.00385 -0.03901 -0.00698 0.00000
|
||
|
55 6D+1 -0.00789 0.00000 0.00000 0.00000 -0.01543
|
||
|
56 6D-1 0.00000 0.07050 -0.07062 -0.08302 0.00000
|
||
|
57 6D+2 0.00000 -0.04146 0.01275 0.07079 0.00000
|
||
|
58 6D-2 -0.01477 0.00000 0.00000 0.00000 -0.00486
|
||
|
16 17 18 19 20
|
||
|
(B1)--V (B2)--V (B2)--V (A1)--V (B1)--V
|
||
|
Eigenvalues -- 0.89068 1.16187 1.41891 1.42482 1.55468
|
||
|
1 1 N 1S 0.00000 0.00000 0.00000 0.01344 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 -0.68696 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 -0.26529 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.97830 0.00000
|
||
|
5 5PX -0.06357 0.00000 0.00000 0.00000 -0.02415
|
||
|
6 5PY 0.00000 0.04785 0.14119 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.09256 0.00000
|
||
|
8 6PX -0.23423 0.00000 0.00000 0.00000 -0.19224
|
||
|
9 6PY 0.00000 0.26702 1.18010 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.20831 0.00000
|
||
|
11 7PX -0.66361 0.00000 0.00000 0.00000 -0.73528
|
||
|
12 7PY 0.00000 1.14903 0.19821 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 -0.63451 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00062 0.00000
|
||
|
15 8D+1 -0.01449 0.00000 0.00000 0.00000 -0.02714
|
||
|
16 8D-1 0.00000 -0.00338 -0.01451 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 -0.00013 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.10161 0.00000
|
||
|
20 9D+1 -0.15438 0.00000 0.00000 0.00000 1.29891
|
||
|
21 9D-1 0.00000 -0.04519 0.34544 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 -0.96062 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.03955 0.00000
|
||
|
25 10F+1 -0.00364 0.00000 0.00000 0.00000 -0.02479
|
||
|
26 10F-1 0.00000 -0.01719 -0.02362 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.08164 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.02091 0.00000 0.00000 0.00000 0.02033
|
||
|
30 10F-3 0.00000 -0.01643 0.00176 0.00000 0.00000
|
||
|
31 2 H 1S 0.00000 0.01560 -0.12050 0.08422 0.00000
|
||
|
32 2S 0.00000 -0.59349 -0.58609 -0.75315 0.00000
|
||
|
33 3S 0.00000 -0.10359 -0.72400 0.13063 0.00000
|
||
|
34 4PX -0.06964 0.00000 0.00000 0.00000 -0.04403
|
||
|
35 4PY 0.00000 0.05968 -0.08088 0.10439 0.00000
|
||
|
36 4PZ 0.00000 0.05887 0.06103 -0.08655 0.00000
|
||
|
37 5PX 0.85079 0.00000 0.00000 0.00000 0.88288
|
||
|
38 5PY 0.00000 -0.65789 1.16038 -0.46255 0.00000
|
||
|
39 5PZ 0.00000 -0.91683 -0.88604 0.31045 0.00000
|
||
|
40 6D 0 0.00000 -0.01480 -0.00583 -0.02249 0.00000
|
||
|
41 6D+1 -0.00219 0.00000 0.00000 0.00000 0.04955
|
||
|
42 6D-1 0.00000 0.00428 0.06066 0.05861 0.00000
|
||
|
43 6D+2 0.00000 0.00282 0.02485 0.00355 0.00000
|
||
|
44 6D-2 -0.02129 0.00000 0.00000 0.00000 -0.03071
|
||
|
45 3 H 1S 0.00000 -0.01560 0.12050 0.08422 0.00000
|
||
|
46 2S 0.00000 0.59349 0.58609 -0.75315 0.00000
|
||
|
47 3S 0.00000 0.10359 0.72400 0.13063 0.00000
|
||
|
48 4PX -0.06964 0.00000 0.00000 0.00000 -0.04403
|
||
|
49 4PY 0.00000 0.05968 -0.08088 -0.10439 0.00000
|
||
|
50 4PZ 0.00000 -0.05887 -0.06103 -0.08655 0.00000
|
||
|
51 5PX 0.85079 0.00000 0.00000 0.00000 0.88288
|
||
|
52 5PY 0.00000 -0.65789 1.16038 0.46255 0.00000
|
||
|
53 5PZ 0.00000 0.91683 0.88604 0.31045 0.00000
|
||
|
54 6D 0 0.00000 0.01480 0.00583 -0.02249 0.00000
|
||
|
55 6D+1 -0.00219 0.00000 0.00000 0.00000 0.04955
|
||
|
56 6D-1 0.00000 0.00428 0.06066 -0.05861 0.00000
|
||
|
57 6D+2 0.00000 -0.00282 -0.02485 0.00355 0.00000
|
||
|
58 6D-2 0.02129 0.00000 0.00000 0.00000 0.03071
|
||
|
21 22 23 24 25
|
||
|
(A2)--V (A1)--V (B2)--V (A1)--V (A1)--V
|
||
|
Eigenvalues -- 1.56505 1.73561 1.76483 1.84654 2.51386
|
||
|
1 1 N 1S 0.00000 -0.00575 0.00000 -0.02013 -0.05417
|
||
|
2 2S 0.00000 0.10768 0.00000 1.07165 -0.75493
|
||
|
3 3S 0.00000 0.01376 0.00000 0.32252 -0.15456
|
||
|
4 4S 0.00000 2.48618 0.00000 4.99858 -2.84068
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 -0.14858 0.00000 0.00000
|
||
|
7 5PZ 0.00000 -0.08610 0.00000 -0.25697 -0.10374
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 -2.58045 0.00000 0.00000
|
||
|
10 6PZ 0.00000 -0.55346 0.00000 -1.11065 0.88469
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 -2.74129 0.00000 0.00000
|
||
|
13 7PZ 0.00000 -1.59332 0.00000 -1.58619 1.21363
|
||
|
14 8D 0 0.00000 -0.02055 0.00000 0.00419 -0.00530
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.03936 0.00000 0.00000
|
||
|
17 8D+2 0.00000 -0.00208 0.00000 0.02740 0.08469
|
||
|
18 8D-2 -0.02960 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 1.62889 0.00000 -0.19205 -0.26854
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 2.34118 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.07300 0.00000 -1.41006 0.23718
|
||
|
23 9D-2 1.38846 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 -0.04437 0.00000 0.01832 -0.10251
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 -0.13756 0.00000 0.00000
|
||
|
27 10F+2 0.00000 -0.00914 0.00000 0.02523 -0.23089
|
||
|
28 10F-2 -0.05016 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 0.08897 0.00000 0.00000
|
||
|
31 2 H 1S 0.00000 -0.03748 -0.18149 -0.09213 -0.97490
|
||
|
32 2S 0.00000 -1.37267 4.60779 -2.94342 2.88197
|
||
|
33 3S 0.00000 -0.31277 0.67374 -0.68609 -0.02211
|
||
|
34 4PX 0.03929 0.00000 0.00000 0.00000 0.00000
|
||
|
35 4PY 0.00000 -0.04805 -0.07136 -0.03439 -0.10541
|
||
|
36 4PZ 0.00000 -0.03110 0.07682 0.06170 0.03984
|
||
|
37 5PX -0.79722 0.00000 0.00000 0.00000 0.00000
|
||
|
38 5PY 0.00000 0.99592 -1.94835 1.17172 -0.71914
|
||
|
39 5PZ 0.00000 0.42292 1.46902 -1.33338 0.45116
|
||
|
40 6D 0 0.00000 0.06627 0.00059 -0.02631 0.00728
|
||
|
41 6D+1 -0.03204 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.00000 -0.01008 -0.19708 0.03594 0.02073
|
||
|
43 6D+2 0.00000 0.06266 -0.11345 -0.01539 -0.14041
|
||
|
44 6D-2 0.06115 0.00000 0.00000 0.00000 0.00000
|
||
|
45 3 H 1S 0.00000 -0.03748 0.18149 -0.09213 -0.97490
|
||
|
46 2S 0.00000 -1.37267 -4.60779 -2.94342 2.88197
|
||
|
47 3S 0.00000 -0.31277 -0.67374 -0.68609 -0.02211
|
||
|
48 4PX -0.03929 0.00000 0.00000 0.00000 0.00000
|
||
|
49 4PY 0.00000 0.04805 -0.07136 0.03439 0.10541
|
||
|
50 4PZ 0.00000 -0.03110 -0.07682 0.06170 0.03984
|
||
|
51 5PX 0.79722 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 -0.99592 -1.94835 -1.17172 0.71914
|
||
|
53 5PZ 0.00000 0.42292 -1.46902 -1.33338 0.45116
|
||
|
54 6D 0 0.00000 0.06627 -0.00059 -0.02631 0.00728
|
||
|
55 6D+1 0.03204 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6D-1 0.00000 0.01008 -0.19708 -0.03594 -0.02073
|
||
|
57 6D+2 0.00000 0.06266 0.11345 -0.01539 -0.14041
|
||
|
58 6D-2 0.06115 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
(B2)--V (B1)--V (B1)--V (A1)--V (A2)--V
|
||
|
Eigenvalues -- 2.65484 3.19178 3.25173 3.33812 3.45680
|
||
|
1 1 N 1S 0.00000 0.00000 0.00000 -0.02002 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.17839 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.10327 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 1.09531 0.00000
|
||
|
5 5PX 0.00000 -1.11162 -0.43189 0.00000 0.00000
|
||
|
6 5PY 0.35755 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.21763 0.00000
|
||
|
8 6PX 0.00000 1.17582 0.48712 0.00000 0.00000
|
||
|
9 6PY -1.05733 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 -0.37158 0.00000
|
||
|
11 7PX 0.00000 -0.36717 -0.28261 0.00000 0.00000
|
||
|
12 7PY 0.05687 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 -0.33482 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.10880 0.00000
|
||
|
15 8D+1 0.00000 -0.05876 0.01574 0.00000 0.00000
|
||
|
16 8D-1 0.09078 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.04381 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.19708
|
||
|
19 9D 0 0.00000 0.00000 0.00000 -0.35339 0.00000
|
||
|
20 9D+1 0.00000 -0.03308 0.27223 0.00000 0.00000
|
||
|
21 9D-1 -0.24213 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 -0.09508 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.13467
|
||
|
24 10F 0 0.00000 0.00000 0.00000 -0.19652 0.00000
|
||
|
25 10F+1 0.00000 -0.07691 0.24857 0.00000 0.00000
|
||
|
26 10F-1 -0.17685 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.17547 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.27468
|
||
|
29 10F+3 0.00000 -0.05279 0.18450 0.00000 0.00000
|
||
|
30 10F-3 0.18600 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S -0.93418 0.00000 0.00000 0.23915 0.00000
|
||
|
32 2S 1.63346 0.00000 0.00000 -0.89207 0.00000
|
||
|
33 3S -0.52218 0.00000 0.00000 -0.05745 0.00000
|
||
|
34 4PX 0.00000 0.19616 -0.04532 0.00000 0.48168
|
||
|
35 4PY -0.09681 0.00000 0.00000 0.00552 0.00000
|
||
|
36 4PZ 0.09712 0.00000 0.00000 -0.14676 0.00000
|
||
|
37 5PX 0.00000 -0.18178 0.10127 0.00000 -0.25615
|
||
|
38 5PY -0.39479 0.00000 0.00000 0.23461 0.00000
|
||
|
39 5PZ 0.30081 0.00000 0.00000 -0.19560 0.00000
|
||
|
40 6D 0 -0.03885 0.00000 0.00000 0.07922 0.00000
|
||
|
41 6D+1 0.00000 0.22155 -0.43224 0.00000 -0.15834
|
||
|
42 6D-1 -0.16807 0.00000 0.00000 0.30845 0.00000
|
||
|
43 6D+2 0.04481 0.00000 0.00000 -0.51748 0.00000
|
||
|
44 6D-2 0.00000 0.00648 -0.35389 0.00000 -0.41972
|
||
|
45 3 H 1S 0.93418 0.00000 0.00000 0.23915 0.00000
|
||
|
46 2S -1.63346 0.00000 0.00000 -0.89207 0.00000
|
||
|
47 3S 0.52218 0.00000 0.00000 -0.05745 0.00000
|
||
|
48 4PX 0.00000 0.19616 -0.04532 0.00000 -0.48168
|
||
|
49 4PY -0.09681 0.00000 0.00000 -0.00552 0.00000
|
||
|
50 4PZ -0.09712 0.00000 0.00000 -0.14676 0.00000
|
||
|
51 5PX 0.00000 -0.18178 0.10127 0.00000 0.25615
|
||
|
52 5PY -0.39479 0.00000 0.00000 -0.23461 0.00000
|
||
|
53 5PZ -0.30081 0.00000 0.00000 -0.19560 0.00000
|
||
|
54 6D 0 0.03885 0.00000 0.00000 0.07922 0.00000
|
||
|
55 6D+1 0.00000 0.22155 -0.43224 0.00000 0.15834
|
||
|
56 6D-1 -0.16807 0.00000 0.00000 -0.30845 0.00000
|
||
|
57 6D+2 -0.04481 0.00000 0.00000 -0.51748 0.00000
|
||
|
58 6D-2 0.00000 -0.00648 0.35389 0.00000 -0.41972
|
||
|
31 32 33 34 35
|
||
|
(A1)--V (B2)--V (B2)--V (A2)--V (B1)--V
|
||
|
Eigenvalues -- 3.53214 3.54185 3.68548 3.75279 3.76128
|
||
|
1 1 N 1S -0.11561 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.49581 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.50754 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 3.08242 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.33679
|
||
|
6 5PY 0.00000 0.11038 0.19081 0.00000 0.00000
|
||
|
7 5PZ 1.10373 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.52650
|
||
|
9 6PY 0.00000 -0.26356 -0.40077 0.00000 0.00000
|
||
|
10 6PZ -2.15909 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.39636
|
||
|
12 7PY 0.00000 0.24176 -0.57265 0.00000 0.00000
|
||
|
13 7PZ -0.50825 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.09035 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.21450
|
||
|
16 8D-1 0.00000 -0.05203 -0.17804 0.00000 0.00000
|
||
|
17 8D+2 -0.04747 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.12604 0.00000
|
||
|
19 9D 0 -0.00720 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.21589
|
||
|
21 9D-1 0.00000 -0.24236 0.44198 0.00000 0.00000
|
||
|
22 9D+2 -0.66513 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 -0.41438 0.00000
|
||
|
24 10F 0 0.03333 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.33069
|
||
|
26 10F-1 0.00000 -0.11240 0.27547 0.00000 0.00000
|
||
|
27 10F+2 -0.06257 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 -0.23813 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.35251
|
||
|
30 10F-3 0.00000 -0.22375 0.06155 0.00000 0.00000
|
||
|
31 2 H 1S -0.06915 -0.24650 -0.11923 0.00000 0.00000
|
||
|
32 2S -1.85486 0.18219 0.74971 0.00000 0.00000
|
||
|
33 3S -0.36140 -0.15885 -0.08268 0.00000 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.37683 0.61448
|
||
|
35 4PY -0.15769 -0.05845 -0.61733 0.00000 0.00000
|
||
|
36 4PZ -0.14506 0.12793 -0.29228 0.00000 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 -0.12582 -0.37429
|
||
|
38 5PY 0.90259 -0.05419 0.31318 0.00000 0.00000
|
||
|
39 5PZ -0.62528 -0.08413 0.40679 0.00000 0.00000
|
||
|
40 6D 0 -0.19191 0.48163 -0.09511 0.00000 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.55946 0.00307
|
||
|
42 6D-1 0.11247 0.31219 0.19829 0.00000 0.00000
|
||
|
43 6D+2 0.17969 -0.23454 -0.12702 0.00000 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.30249 -0.16872
|
||
|
45 3 H 1S -0.06915 0.24650 0.11923 0.00000 0.00000
|
||
|
46 2S -1.85486 -0.18219 -0.74971 0.00000 0.00000
|
||
|
47 3S -0.36140 0.15885 0.08268 0.00000 0.00000
|
||
|
48 4PX 0.00000 0.00000 0.00000 -0.37683 0.61448
|
||
|
49 4PY 0.15769 -0.05845 -0.61733 0.00000 0.00000
|
||
|
50 4PZ -0.14506 -0.12793 0.29228 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.12582 -0.37429
|
||
|
52 5PY -0.90259 -0.05419 0.31318 0.00000 0.00000
|
||
|
53 5PZ -0.62528 0.08413 -0.40679 0.00000 0.00000
|
||
|
54 6D 0 -0.19191 -0.48163 0.09511 0.00000 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 -0.55946 0.00307
|
||
|
56 6D-1 -0.11247 0.31219 0.19829 0.00000 0.00000
|
||
|
57 6D+2 0.17969 0.23454 0.12702 0.00000 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.30249 0.16872
|
||
|
36 37 38 39 40
|
||
|
(B2)--V (A1)--V (A1)--V (A2)--V (B1)--V
|
||
|
Eigenvalues -- 3.77363 3.83998 3.99459 4.12373 4.14928
|
||
|
1 1 N 1S 0.00000 -0.02380 0.08108 0.00000 0.00000
|
||
|
2 2S 0.00000 0.35381 0.24047 0.00000 0.00000
|
||
|
3 3S 0.00000 0.29052 0.04985 0.00000 0.00000
|
||
|
4 4S 0.00000 0.95819 0.31301 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.13242
|
||
|
6 5PY -0.82744 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.22415 -0.00190 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.71721
|
||
|
9 6PY 2.03908 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 -0.59388 -0.35198 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.32956
|
||
|
12 7PY 0.53153 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.05641 -0.27360 0.00000 0.00000
|
||
|
14 8D 0 0.00000 -0.08769 -0.05087 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.15201
|
||
|
16 8D-1 -0.35939 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 -0.15399 -0.34905 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 -0.20335 0.00000
|
||
|
19 9D 0 0.00000 -0.03075 0.55677 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.61222
|
||
|
21 9D-1 -0.20580 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 -0.01367 0.68389 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.79489 0.00000
|
||
|
24 10F 0 0.00000 0.29721 -0.18937 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.14549
|
||
|
26 10F-1 -0.08479 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.15760 0.20474 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 -0.06538 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.08458
|
||
|
30 10F-3 0.02788 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S 0.00708 -0.10789 -0.03183 0.00000 0.00000
|
||
|
32 2S -1.48888 -0.45517 0.01257 0.00000 0.00000
|
||
|
33 3S -0.38982 -0.20928 -0.18324 0.00000 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.54047 -0.53565
|
||
|
35 4PY -0.29610 0.25189 -0.58701 0.00000 0.00000
|
||
|
36 4PZ 0.49300 0.67534 0.14602 0.00000 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 -0.76702 0.76030
|
||
|
38 5PY 1.03486 0.19754 0.70810 0.00000 0.00000
|
||
|
39 5PZ -1.08060 -0.71944 0.12530 0.00000 0.00000
|
||
|
40 6D 0 -0.14710 -0.10582 0.47804 0.00000 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 -0.51122 0.42453
|
||
|
42 6D-1 0.20181 0.33137 0.16520 0.00000 0.00000
|
||
|
43 6D+2 0.19693 -0.06172 0.24722 0.00000 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.51223 -0.53784
|
||
|
45 3 H 1S -0.00708 -0.10789 -0.03183 0.00000 0.00000
|
||
|
46 2S 1.48888 -0.45517 0.01257 0.00000 0.00000
|
||
|
47 3S 0.38982 -0.20928 -0.18324 0.00000 0.00000
|
||
|
48 4PX 0.00000 0.00000 0.00000 -0.54047 -0.53565
|
||
|
49 4PY -0.29610 -0.25189 0.58701 0.00000 0.00000
|
||
|
50 4PZ -0.49300 0.67534 0.14602 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.76702 0.76030
|
||
|
52 5PY 1.03486 -0.19754 -0.70810 0.00000 0.00000
|
||
|
53 5PZ 1.08060 -0.71944 0.12530 0.00000 0.00000
|
||
|
54 6D 0 0.14710 -0.10582 0.47804 0.00000 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.51122 0.42453
|
||
|
56 6D-1 0.20181 -0.33137 -0.16520 0.00000 0.00000
|
||
|
57 6D+2 -0.19693 -0.06172 0.24722 0.00000 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.51223 0.53784
|
||
|
41 42 43 44 45
|
||
|
(B2)--V (A1)--V (B2)--V (A1)--V (B2)--V
|
||
|
Eigenvalues -- 4.23120 4.31265 4.45153 4.51614 4.61831
|
||
|
1 1 N 1S 0.00000 -0.05329 0.00000 -0.21813 0.00000
|
||
|
2 2S 0.00000 -0.24095 0.00000 0.71079 0.00000
|
||
|
3 3S 0.00000 -0.02268 0.00000 0.82277 0.00000
|
||
|
4 4S 0.00000 0.28914 0.00000 2.75516 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY -0.76206 0.00000 0.14454 0.00000 -0.17599
|
||
|
7 5PZ 0.00000 0.35634 0.00000 -0.10279 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 1.83289 0.00000 -3.04921 0.00000 1.10761
|
||
|
10 6PZ 0.00000 -0.76339 0.00000 -1.35127 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.26450 0.00000 -1.51854 0.00000 0.48037
|
||
|
13 7PZ 0.00000 -0.25303 0.00000 -0.91074 0.00000
|
||
|
14 8D 0 0.00000 -0.32235 0.00000 -0.18185 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.18043 0.00000 -0.37084 0.00000 0.13805
|
||
|
17 8D+2 0.00000 -0.00238 0.00000 0.48886 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.86592 0.00000 0.36821 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 -1.05084 0.00000 1.80363 0.00000 -0.48182
|
||
|
22 9D+2 0.00000 0.44665 0.00000 -0.84111 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.34213 0.00000 0.16085 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 -0.04909 0.00000 -0.32618 0.00000 -0.14728
|
||
|
27 10F+2 0.00000 -0.41554 0.00000 0.55149 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 0.45794 0.00000 0.31585 0.00000 0.42892
|
||
|
31 2 H 1S -0.03930 0.06558 0.13730 -0.17032 -0.07462
|
||
|
32 2S -1.64357 -0.21526 3.46058 -1.92172 -0.76707
|
||
|
33 3S 0.01410 0.03598 0.44443 -0.27797 0.00451
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 4PY -0.09132 0.18672 -0.18053 0.28253 0.38411
|
||
|
36 4PZ -0.52077 -0.11194 0.17236 -0.37112 0.16477
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 5PY 0.95734 0.19521 -1.69072 0.74994 -0.16141
|
||
|
39 5PZ -0.10439 0.49633 1.24746 -0.39886 -0.62463
|
||
|
40 6D 0 0.37806 0.64353 0.08521 0.05447 -0.29330
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 -0.00533 -0.08602 -0.72565 0.53488 0.44081
|
||
|
43 6D+2 0.09337 -0.07725 -0.63251 0.40867 -0.47744
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 3 H 1S 0.03930 0.06558 -0.13730 -0.17032 0.07462
|
||
|
46 2S 1.64357 -0.21526 -3.46058 -1.92172 0.76707
|
||
|
47 3S -0.01410 0.03598 -0.44443 -0.27797 -0.00451
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 4PY -0.09132 -0.18672 -0.18053 -0.28253 0.38411
|
||
|
50 4PZ 0.52077 -0.11194 -0.17236 -0.37112 -0.16477
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.95734 -0.19521 -1.69072 -0.74994 -0.16141
|
||
|
53 5PZ 0.10439 0.49633 -1.24746 -0.39886 0.62463
|
||
|
54 6D 0 -0.37806 0.64353 -0.08521 0.05447 0.29330
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6D-1 -0.00533 0.08602 -0.72565 -0.53488 0.44081
|
||
|
57 6D+2 -0.09337 -0.07725 0.63251 0.40867 0.47744
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
(B1)--V (B1)--V (A2)--V (A1)--V (A1)--V
|
||
|
Eigenvalues -- 4.85999 5.02200 5.03894 5.19561 5.54606
|
||
|
1 1 N 1S 0.00000 0.00000 0.00000 -0.05045 0.38316
|
||
|
2 2S 0.00000 0.00000 0.00000 -0.26615 0.74171
|
||
|
3 3S 0.00000 0.00000 0.00000 -0.03318 -0.64969
|
||
|
4 4S 0.00000 0.00000 0.00000 0.46684 0.93313
|
||
|
5 5PX 0.00884 -0.10781 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.21563 -0.07174
|
||
|
8 6PX -0.01258 0.32347 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 -0.37747 0.44867
|
||
|
11 7PX -0.07484 0.23856 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 -0.42483 -0.43616
|
||
|
14 8D 0 0.00000 0.00000 0.00000 -1.00527 -0.49393
|
||
|
15 8D+1 -0.45765 0.98738 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 -0.23114 0.71258
|
||
|
18 8D-2 0.00000 0.00000 1.08458 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 1.12845 -0.25645
|
||
|
20 9D+1 0.14561 -0.92784 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 0.21769 -0.54217
|
||
|
23 9D-2 0.00000 0.00000 -0.85730 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 -0.57845 0.19336
|
||
|
25 10F+1 0.67705 0.61011 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 0.17233 -0.41887
|
||
|
28 10F-2 0.00000 0.00000 0.53384 0.00000 0.00000
|
||
|
29 10F+3 0.65518 -0.19599 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 -0.05366 0.37124
|
||
|
32 2S 0.00000 0.00000 0.00000 -0.21865 -0.74454
|
||
|
33 3S 0.00000 0.00000 0.00000 -0.01252 -0.15940
|
||
|
34 4PX 0.02364 -0.07964 0.13902 0.00000 0.00000
|
||
|
35 4PY 0.00000 0.00000 0.00000 0.23852 -0.64623
|
||
|
36 4PZ 0.00000 0.00000 0.00000 0.03865 0.26069
|
||
|
37 5PX 0.07794 -0.35102 0.24160 0.00000 0.00000
|
||
|
38 5PY 0.00000 0.00000 0.00000 0.13825 0.37726
|
||
|
39 5PZ 0.00000 0.00000 0.00000 0.40069 -0.54308
|
||
|
40 6D 0 0.00000 0.00000 0.00000 0.00242 -0.27112
|
||
|
41 6D+1 0.31238 0.11105 0.03582 0.00000 0.00000
|
||
|
42 6D-1 0.00000 0.00000 0.00000 -0.21783 0.03410
|
||
|
43 6D+2 0.00000 0.00000 0.00000 0.11110 -0.25197
|
||
|
44 6D-2 0.28764 0.27541 0.00801 0.00000 0.00000
|
||
|
45 3 H 1S 0.00000 0.00000 0.00000 -0.05366 0.37124
|
||
|
46 2S 0.00000 0.00000 0.00000 -0.21865 -0.74454
|
||
|
47 3S 0.00000 0.00000 0.00000 -0.01252 -0.15940
|
||
|
48 4PX 0.02364 -0.07964 -0.13902 0.00000 0.00000
|
||
|
49 4PY 0.00000 0.00000 0.00000 -0.23852 0.64623
|
||
|
50 4PZ 0.00000 0.00000 0.00000 0.03865 0.26069
|
||
|
51 5PX 0.07794 -0.35102 -0.24160 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 -0.13825 -0.37726
|
||
|
53 5PZ 0.00000 0.00000 0.00000 0.40069 -0.54308
|
||
|
54 6D 0 0.00000 0.00000 0.00000 0.00242 -0.27112
|
||
|
55 6D+1 0.31238 0.11105 -0.03582 0.00000 0.00000
|
||
|
56 6D-1 0.00000 0.00000 0.00000 0.21783 -0.03410
|
||
|
57 6D+2 0.00000 0.00000 0.00000 0.11110 -0.25197
|
||
|
58 6D-2 -0.28764 -0.27541 0.00801 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
(B2)--V (B1)--V (A1)--V (A2)--V (A1)--V
|
||
|
Eigenvalues -- 5.77264 5.81778 5.85116 6.00828 6.16347
|
||
|
1 1 N 1S 0.00000 0.00000 -0.05879 0.00000 -0.23014
|
||
|
2 2S 0.00000 0.00000 0.77680 0.00000 -0.96912
|
||
|
3 3S 0.00000 0.00000 0.65899 0.00000 0.14809
|
||
|
4 4S 0.00000 0.00000 0.09022 0.00000 -0.81438
|
||
|
5 5PX 0.00000 -0.34086 0.00000 0.00000 0.00000
|
||
|
6 5PY -0.72394 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 -0.53453 0.00000 -0.10618
|
||
|
8 6PX 0.00000 1.16771 0.00000 0.00000 0.00000
|
||
|
9 6PY 1.47018 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.21607 0.00000 0.99182
|
||
|
11 7PX 0.00000 0.10495 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.42639 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.07550 0.00000 0.46567
|
||
|
14 8D 0 0.00000 0.00000 -0.16093 0.00000 -0.26790
|
||
|
15 8D+1 0.00000 -0.43550 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.36874 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 -0.73277 0.00000 -0.25653
|
||
|
18 8D-2 0.00000 0.00000 0.00000 -0.43886 0.00000
|
||
|
19 9D 0 0.00000 0.00000 -0.41630 0.00000 -0.88230
|
||
|
20 9D+1 0.00000 -0.59444 0.00000 0.00000 0.00000
|
||
|
21 9D-1 -0.83779 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.33080 0.00000 -0.46443
|
||
|
23 9D-2 0.00000 0.00000 0.00000 -0.75523 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.14441 0.00000 0.95627
|
||
|
25 10F+1 0.00000 0.42695 0.00000 0.00000 0.00000
|
||
|
26 10F-1 -0.44099 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 -0.53809 0.00000 0.63208
|
||
|
28 10F-2 0.00000 0.00000 0.00000 1.22691 0.00000
|
||
|
29 10F+3 0.00000 -0.95819 0.00000 0.00000 0.00000
|
||
|
30 10F-3 -0.88386 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S -0.55357 0.00000 0.47948 0.00000 -0.50826
|
||
|
32 2S -0.44902 0.00000 -0.61276 0.00000 1.03197
|
||
|
33 3S 0.01523 0.00000 -0.00917 0.00000 0.06335
|
||
|
34 4PX 0.00000 -0.44475 0.00000 0.49008 0.00000
|
||
|
35 4PY 0.12736 0.00000 -0.16053 0.00000 -0.08595
|
||
|
36 4PZ -0.41493 0.00000 -0.08521 0.00000 -0.56278
|
||
|
37 5PX 0.00000 -0.41570 0.00000 0.37533 0.00000
|
||
|
38 5PY -0.29680 0.00000 0.38541 0.00000 -0.76748
|
||
|
39 5PZ -0.22315 0.00000 -0.52556 0.00000 0.13289
|
||
|
40 6D 0 -0.54348 0.00000 -0.30556 0.00000 -0.51014
|
||
|
41 6D+1 0.00000 -0.51196 0.00000 0.52982 0.00000
|
||
|
42 6D-1 -0.14566 0.00000 0.67639 0.00000 -0.02145
|
||
|
43 6D+2 -0.42928 0.00000 0.08340 0.00000 -0.52282
|
||
|
44 6D-2 0.00000 0.66864 0.00000 -0.61477 0.00000
|
||
|
45 3 H 1S 0.55357 0.00000 0.47948 0.00000 -0.50826
|
||
|
46 2S 0.44902 0.00000 -0.61276 0.00000 1.03197
|
||
|
47 3S -0.01523 0.00000 -0.00917 0.00000 0.06335
|
||
|
48 4PX 0.00000 -0.44475 0.00000 -0.49008 0.00000
|
||
|
49 4PY 0.12736 0.00000 0.16053 0.00000 0.08595
|
||
|
50 4PZ 0.41493 0.00000 -0.08521 0.00000 -0.56278
|
||
|
51 5PX 0.00000 -0.41570 0.00000 -0.37533 0.00000
|
||
|
52 5PY -0.29680 0.00000 -0.38541 0.00000 0.76748
|
||
|
53 5PZ 0.22315 0.00000 -0.52556 0.00000 0.13289
|
||
|
54 6D 0 0.54348 0.00000 -0.30556 0.00000 -0.51014
|
||
|
55 6D+1 0.00000 -0.51196 0.00000 -0.52982 0.00000
|
||
|
56 6D-1 -0.14566 0.00000 -0.67639 0.00000 0.02145
|
||
|
57 6D+2 0.42928 0.00000 0.08340 0.00000 -0.52282
|
||
|
58 6D-2 0.00000 -0.66864 0.00000 -0.61477 0.00000
|
||
|
56 57 58
|
||
|
(B2)--V (B2)--V (A1)--V
|
||
|
Eigenvalues -- 6.25544 7.14168 11.45071
|
||
|
1 1 N 1S 0.00000 0.00000 1.67794
|
||
|
2 2S 0.00000 0.00000 7.03420
|
||
|
3 3S 0.00000 0.00000 -2.60323
|
||
|
4 4S 0.00000 0.00000 4.19790
|
||
|
5 5PX 0.00000 0.00000 0.00000
|
||
|
6 5PY -0.38355 -0.41555 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.41208
|
||
|
8 6PX 0.00000 0.00000 0.00000
|
||
|
9 6PY -0.21346 3.56968 0.00000
|
||
|
10 6PZ 0.00000 0.00000 -3.71630
|
||
|
11 7PX 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.30910 0.81771 0.00000
|
||
|
13 7PZ 0.00000 0.00000 -1.56482
|
||
|
14 8D 0 0.00000 0.00000 0.05813
|
||
|
15 8D+1 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.61005 -1.15095 0.00000
|
||
|
17 8D+2 0.00000 0.00000 -0.40505
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.12773
|
||
|
20 9D+1 0.00000 0.00000 0.00000
|
||
|
21 9D-1 -1.08050 -1.45254 0.00000
|
||
|
22 9D+2 0.00000 0.00000 -1.48365
|
||
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.40734
|
||
|
25 10F+1 0.00000 0.00000 0.00000
|
||
|
26 10F-1 1.17085 0.75374 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.78548
|
||
|
28 10F-2 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.07897 -0.35336 0.00000
|
||
|
31 2 H 1S -0.65925 -0.56444 -0.35665
|
||
|
32 2S 0.26150 -2.98709 -4.83480
|
||
|
33 3S -0.05328 0.01537 -0.24479
|
||
|
34 4PX 0.00000 0.00000 0.00000
|
||
|
35 4PY 0.35975 0.93840 0.71906
|
||
|
36 4PZ 0.20764 -0.64260 -0.65907
|
||
|
37 5PX 0.00000 0.00000 0.00000
|
||
|
38 5PY -0.30330 1.16620 1.88645
|
||
|
39 5PZ 0.35431 -0.86590 -1.59691
|
||
|
40 6D 0 0.49972 0.05668 -0.15970
|
||
|
41 6D+1 0.00000 0.00000 0.00000
|
||
|
42 6D-1 -0.40825 0.61446 0.80629
|
||
|
43 6D+2 -0.14073 0.47360 0.42371
|
||
|
44 6D-2 0.00000 0.00000 0.00000
|
||
|
45 3 H 1S 0.65925 0.56444 -0.35665
|
||
|
46 2S -0.26150 2.98709 -4.83480
|
||
|
47 3S 0.05328 -0.01537 -0.24479
|
||
|
48 4PX 0.00000 0.00000 0.00000
|
||
|
49 4PY 0.35975 0.93840 -0.71906
|
||
|
50 4PZ -0.20764 0.64260 -0.65907
|
||
|
51 5PX 0.00000 0.00000 0.00000
|
||
|
52 5PY -0.30330 1.16620 -1.88645
|
||
|
53 5PZ -0.35431 0.86590 -1.59691
|
||
|
54 6D 0 -0.49972 -0.05668 -0.15970
|
||
|
55 6D+1 0.00000 0.00000 0.00000
|
||
|
56 6D-1 -0.40825 0.61446 -0.80629
|
||
|
57 6D+2 0.14073 -0.47360 0.42371
|
||
|
58 6D-2 0.00000 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 N 1S 0.99846
|
||
|
2 2S -0.11337 0.26160
|
||
|
3 3S 0.01367 0.06822 0.01979
|
||
|
4 4S -0.07056 0.18271 0.04914 0.16290
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.11981
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ -0.01413 0.03528 0.01091 0.07779 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.16036
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ -0.01111 0.03937 0.01262 0.09431 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.12814
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ -0.01974 0.05525 0.01618 0.08941 0.00000
|
||
|
14 8D 0 0.00022 -0.00038 -0.00014 -0.00162 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00231
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00061 -0.00202 -0.00050 -0.00025 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00047 -0.00212 -0.00071 -0.00578 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00920
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00180 -0.00340 -0.00081 -0.00049 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 -0.00010 0.00041 0.00010 0.00010 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00114
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 -0.00056 0.00142 0.00036 0.00058 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 0.00070
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S -0.01222 0.02912 0.00695 -0.00084 0.00000
|
||
|
32 2S -0.00803 0.01965 0.00415 -0.01832 0.00000
|
||
|
33 3S 0.00127 -0.00475 -0.00156 -0.01232 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00292
|
||
|
35 4PY 0.00115 -0.00278 -0.00066 0.00018 0.00000
|
||
|
36 4PZ -0.00141 0.00341 0.00088 0.00190 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00729
|
||
|
38 5PY 0.00005 -0.00106 -0.00017 0.00318 0.00000
|
||
|
39 5PZ -0.00139 0.00438 0.00121 0.00437 0.00000
|
||
|
40 6D 0 -0.00026 0.00045 0.00012 0.00063 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00080
|
||
|
42 6D-1 0.00053 -0.00066 -0.00015 -0.00002 0.00000
|
||
|
43 6D+2 0.00011 -0.00006 0.00001 0.00050 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00090
|
||
|
45 3 H 1S -0.01222 0.02912 0.00695 -0.00084 0.00000
|
||
|
46 2S -0.00803 0.01965 0.00415 -0.01832 0.00000
|
||
|
47 3S 0.00127 -0.00475 -0.00156 -0.01232 0.00000
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00292
|
||
|
49 4PY -0.00115 0.00278 0.00066 -0.00018 0.00000
|
||
|
50 4PZ -0.00141 0.00341 0.00088 0.00190 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00729
|
||
|
52 5PY -0.00005 0.00106 0.00017 -0.00318 0.00000
|
||
|
53 5PZ -0.00139 0.00438 0.00121 0.00437 0.00000
|
||
|
54 6D 0 -0.00026 0.00045 0.00012 0.00063 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00080
|
||
|
56 6D-1 -0.00053 0.00066 0.00015 0.00002 0.00000
|
||
|
57 6D+2 0.00011 -0.00006 0.00001 0.00050 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00090
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.06549
|
||
|
7 5PZ 0.00000 0.08497
|
||
|
8 6PX 0.00000 0.00000 0.21464
|
||
|
9 6PY 0.07886 0.00000 0.00000 0.09495
|
||
|
10 6PZ 0.00000 0.10609 0.00000 0.00000 0.13258
|
||
|
11 7PX 0.00000 0.00000 0.17150 0.00000 0.00000
|
||
|
12 7PY 0.03882 0.00000 0.00000 0.04675 0.00000
|
||
|
13 7PZ 0.00000 0.08410 0.00000 0.00000 0.10464
|
||
|
14 8D 0 0.00000 -0.00209 0.00000 0.00000 -0.00262
|
||
|
15 8D+1 0.00000 0.00000 -0.00309 0.00000 0.00000
|
||
|
16 8D-1 -0.00444 0.00000 0.00000 -0.00535 0.00000
|
||
|
17 8D+2 0.00000 0.00149 0.00000 0.00000 0.00191
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -0.00677 0.00000 0.00000 -0.00847
|
||
|
20 9D+1 0.00000 0.00000 -0.01231 0.00000 0.00000
|
||
|
21 9D-1 -0.00611 0.00000 0.00000 -0.00735 0.00000
|
||
|
22 9D+2 0.00000 0.00239 0.00000 0.00000 0.00307
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 -0.00023 0.00000 0.00000 -0.00029
|
||
|
25 10F+1 0.00000 0.00000 -0.00152 0.00000 0.00000
|
||
|
26 10F-1 -0.00012 0.00000 0.00000 -0.00014 0.00000
|
||
|
27 10F+2 0.00000 -0.00044 0.00000 0.00000 -0.00058
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00093 0.00000 0.00000
|
||
|
30 10F-3 -0.00023 0.00000 0.00000 -0.00027 0.00000
|
||
|
31 2 H 1S 0.03626 -0.02804 0.00000 0.04366 -0.03578
|
||
|
32 2S 0.06113 -0.04573 0.00000 0.07361 -0.05783
|
||
|
33 3S 0.02220 -0.01421 0.00000 0.02673 -0.01777
|
||
|
34 4PX 0.00000 0.00000 0.00391 0.00000 0.00000
|
||
|
35 4PY -0.00230 0.00283 0.00000 -0.00277 0.00361
|
||
|
36 4PZ 0.00306 -0.00027 0.00000 0.00369 -0.00041
|
||
|
37 5PX 0.00000 0.00000 0.00976 0.00000 0.00000
|
||
|
38 5PY -0.00457 0.00577 0.00000 -0.00550 0.00727
|
||
|
39 5PZ 0.00580 0.00256 0.00000 0.00699 0.00314
|
||
|
40 6D 0 0.00038 0.00054 0.00000 0.00046 0.00067
|
||
|
41 6D+1 0.00000 0.00000 0.00108 0.00000 0.00000
|
||
|
42 6D-1 -0.00153 0.00057 0.00000 -0.00184 0.00073
|
||
|
43 6D+2 -0.00069 0.00081 0.00000 -0.00083 0.00102
|
||
|
44 6D-2 0.00000 0.00000 -0.00121 0.00000 0.00000
|
||
|
45 3 H 1S -0.03626 -0.02804 0.00000 -0.04366 -0.03578
|
||
|
46 2S -0.06113 -0.04573 0.00000 -0.07361 -0.05783
|
||
|
47 3S -0.02220 -0.01421 0.00000 -0.02673 -0.01777
|
||
|
48 4PX 0.00000 0.00000 0.00391 0.00000 0.00000
|
||
|
49 4PY -0.00230 -0.00283 0.00000 -0.00277 -0.00361
|
||
|
50 4PZ -0.00306 -0.00027 0.00000 -0.00369 -0.00041
|
||
|
51 5PX 0.00000 0.00000 0.00976 0.00000 0.00000
|
||
|
52 5PY -0.00457 -0.00577 0.00000 -0.00550 -0.00727
|
||
|
53 5PZ -0.00580 0.00256 0.00000 -0.00699 0.00314
|
||
|
54 6D 0 -0.00038 0.00054 0.00000 -0.00046 0.00067
|
||
|
55 6D+1 0.00000 0.00000 0.00108 0.00000 0.00000
|
||
|
56 6D-1 -0.00153 -0.00057 0.00000 -0.00184 -0.00073
|
||
|
57 6D+2 0.00069 0.00081 0.00000 0.00083 0.00102
|
||
|
58 6D-2 0.00000 0.00000 0.00121 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.13704
|
||
|
12 7PY 0.00000 0.02302
|
||
|
13 7PZ 0.00000 0.00000 0.08493
|
||
|
14 8D 0 0.00000 0.00000 -0.00203 0.00005
|
||
|
15 8D+1 -0.00247 0.00000 0.00000 0.00000 0.00004
|
||
|
16 8D-1 0.00000 -0.00263 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00125 -0.00004 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 -0.00664 0.00017 0.00000
|
||
|
20 9D+1 -0.00984 0.00000 0.00000 0.00000 0.00018
|
||
|
21 9D-1 0.00000 -0.00362 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00200 -0.00007 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 -0.00018 0.00001 0.00000
|
||
|
25 10F+1 -0.00122 0.00000 0.00000 0.00000 0.00002
|
||
|
26 10F-1 0.00000 -0.00007 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 -0.00030 0.00001 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00075 0.00000 0.00000 0.00000 -0.00001
|
||
|
30 10F-3 0.00000 -0.00014 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S 0.00000 0.02149 -0.02440 0.00077 0.00000
|
||
|
32 2S 0.00000 0.03624 -0.04208 0.00120 0.00000
|
||
|
33 3S 0.00000 0.01316 -0.01397 0.00035 0.00000
|
||
|
34 4PX 0.00313 0.00000 0.00000 0.00000 -0.00006
|
||
|
35 4PY 0.00000 -0.00136 0.00248 -0.00008 0.00000
|
||
|
36 4PZ 0.00000 0.00181 0.00002 0.00001 0.00000
|
||
|
37 5PX 0.00780 0.00000 0.00000 0.00000 -0.00014
|
||
|
38 5PY 0.00000 -0.00271 0.00543 -0.00015 0.00000
|
||
|
39 5PZ 0.00000 0.00344 0.00281 -0.00006 0.00000
|
||
|
40 6D 0 0.00000 0.00023 0.00055 -0.00001 0.00000
|
||
|
41 6D+1 0.00086 0.00000 0.00000 0.00000 -0.00002
|
||
|
42 6D-1 0.00000 -0.00091 0.00049 -0.00002 0.00000
|
||
|
43 6D+2 0.00000 -0.00041 0.00077 -0.00002 0.00000
|
||
|
44 6D-2 -0.00097 0.00000 0.00000 0.00000 0.00002
|
||
|
45 3 H 1S 0.00000 -0.02149 -0.02440 0.00077 0.00000
|
||
|
46 2S 0.00000 -0.03624 -0.04208 0.00120 0.00000
|
||
|
47 3S 0.00000 -0.01316 -0.01397 0.00035 0.00000
|
||
|
48 4PX 0.00313 0.00000 0.00000 0.00000 -0.00006
|
||
|
49 4PY 0.00000 -0.00136 -0.00248 0.00008 0.00000
|
||
|
50 4PZ 0.00000 -0.00181 0.00002 0.00001 0.00000
|
||
|
51 5PX 0.00780 0.00000 0.00000 0.00000 -0.00014
|
||
|
52 5PY 0.00000 -0.00271 -0.00543 0.00015 0.00000
|
||
|
53 5PZ 0.00000 -0.00344 0.00281 -0.00006 0.00000
|
||
|
54 6D 0 0.00000 -0.00023 0.00055 -0.00001 0.00000
|
||
|
55 6D+1 0.00086 0.00000 0.00000 0.00000 -0.00002
|
||
|
56 6D-1 0.00000 -0.00091 -0.00049 0.00002 0.00000
|
||
|
57 6D+2 0.00000 0.00041 0.00077 -0.00002 0.00000
|
||
|
58 6D-2 0.00097 0.00000 0.00000 0.00000 -0.00002
|
||
|
16 17 18 19 20
|
||
|
16 8D-1 0.00030
|
||
|
17 8D+2 0.00000 0.00005
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -0.00013 0.00000 0.00054
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00071
|
||
|
21 9D-1 0.00041 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00009 0.00000 -0.00020 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 -0.00001 0.00000 0.00002 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00009
|
||
|
26 10F-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 -0.00002 0.00000 0.00004 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 -0.00005
|
||
|
30 10F-3 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S -0.00246 -0.00093 0.00000 0.00235 0.00000
|
||
|
32 2S -0.00414 -0.00121 0.00000 0.00375 0.00000
|
||
|
33 3S -0.00150 -0.00026 0.00000 0.00114 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 -0.00022
|
||
|
35 4PY 0.00016 0.00009 0.00000 -0.00024 0.00000
|
||
|
36 4PZ -0.00021 -0.00004 0.00000 0.00003 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 -0.00056
|
||
|
38 5PY 0.00031 0.00014 0.00000 -0.00047 0.00000
|
||
|
39 5PZ -0.00039 0.00001 0.00000 -0.00020 0.00000
|
||
|
40 6D 0 -0.00003 0.00001 0.00000 -0.00004 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00006
|
||
|
42 6D-1 0.00010 0.00002 0.00000 -0.00005 0.00000
|
||
|
43 6D+2 0.00005 0.00002 0.00000 -0.00007 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00007
|
||
|
45 3 H 1S 0.00246 -0.00093 0.00000 0.00235 0.00000
|
||
|
46 2S 0.00414 -0.00121 0.00000 0.00375 0.00000
|
||
|
47 3S 0.00150 -0.00026 0.00000 0.00114 0.00000
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 -0.00022
|
||
|
49 4PY 0.00016 -0.00009 0.00000 0.00024 0.00000
|
||
|
50 4PZ 0.00021 -0.00004 0.00000 0.00003 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 -0.00056
|
||
|
52 5PY 0.00031 -0.00014 0.00000 0.00047 0.00000
|
||
|
53 5PZ 0.00039 0.00001 0.00000 -0.00020 0.00000
|
||
|
54 6D 0 0.00003 0.00001 0.00000 -0.00004 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00006
|
||
|
56 6D-1 0.00010 -0.00002 0.00000 0.00005 0.00000
|
||
|
57 6D+2 -0.00005 0.00002 0.00000 -0.00007 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00007
|
||
|
21 22 23 24 25
|
||
|
21 9D-1 0.00057
|
||
|
22 9D+2 0.00000 0.00015
|
||
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 -0.00002 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
26 10F-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 -0.00004 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 -0.00001
|
||
|
30 10F-3 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S -0.00338 -0.00151 0.00000 0.00016 0.00000
|
||
|
32 2S -0.00570 -0.00197 0.00000 0.00020 0.00000
|
||
|
33 3S -0.00207 -0.00042 0.00000 0.00004 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 -0.00003
|
||
|
35 4PY 0.00021 0.00015 0.00000 -0.00002 0.00000
|
||
|
36 4PZ -0.00029 -0.00007 0.00000 0.00001 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 -0.00007
|
||
|
38 5PY 0.00043 0.00022 0.00000 -0.00002 0.00000
|
||
|
39 5PZ -0.00054 0.00001 0.00000 0.00000 0.00000
|
||
|
40 6D 0 -0.00004 0.00001 0.00000 0.00000 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
42 6D-1 0.00014 0.00003 0.00000 0.00000 0.00000
|
||
|
43 6D+2 0.00006 0.00003 0.00000 0.00000 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
45 3 H 1S 0.00338 -0.00151 0.00000 0.00016 0.00000
|
||
|
46 2S 0.00570 -0.00197 0.00000 0.00020 0.00000
|
||
|
47 3S 0.00207 -0.00042 0.00000 0.00004 0.00000
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 -0.00003
|
||
|
49 4PY 0.00021 -0.00015 0.00000 0.00002 0.00000
|
||
|
50 4PZ 0.00029 -0.00007 0.00000 0.00001 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 -0.00007
|
||
|
52 5PY 0.00043 -0.00022 0.00000 0.00002 0.00000
|
||
|
53 5PZ 0.00054 0.00001 0.00000 0.00000 0.00000
|
||
|
54 6D 0 0.00004 0.00001 0.00000 0.00000 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
56 6D-1 0.00014 -0.00003 0.00000 0.00000 0.00000
|
||
|
57 6D+2 -0.00006 0.00003 0.00000 0.00000 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
26 27 28 29 30
|
||
|
26 10F-1 0.00000
|
||
|
27 10F+2 0.00000 0.00001
|
||
|
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 -0.00007 0.00041 0.00000 0.00000 -0.00013
|
||
|
32 2S -0.00011 0.00049 0.00000 0.00000 -0.00021
|
||
|
33 3S -0.00004 0.00008 0.00000 0.00000 -0.00008
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
35 4PY 0.00000 -0.00004 0.00000 0.00000 0.00001
|
||
|
36 4PZ -0.00001 0.00002 0.00000 0.00000 -0.00001
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00004 0.00000
|
||
|
38 5PY 0.00001 -0.00005 0.00000 0.00000 0.00002
|
||
|
39 5PZ -0.00001 0.00001 0.00000 0.00000 -0.00002
|
||
|
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 -0.00001 0.00000 0.00000 0.00001
|
||
|
43 6D+2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
45 3 H 1S 0.00007 0.00041 0.00000 0.00000 0.00013
|
||
|
46 2S 0.00011 0.00049 0.00000 0.00000 0.00021
|
||
|
47 3S 0.00004 0.00008 0.00000 0.00000 0.00008
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
49 4PY 0.00000 0.00004 0.00000 0.00000 0.00001
|
||
|
50 4PZ 0.00001 0.00002 0.00000 0.00000 0.00001
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00004 0.00000
|
||
|
52 5PY 0.00001 0.00005 0.00000 0.00000 0.00002
|
||
|
53 5PZ 0.00001 0.00001 0.00000 0.00000 0.00002
|
||
|
54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6D-1 0.00000 0.00001 0.00000 0.00000 0.00001
|
||
|
57 6D+2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 2 H 1S 0.03605
|
||
|
32 2S 0.05531 0.08772
|
||
|
33 3S 0.01717 0.02855 0.00991
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00007
|
||
|
35 4PY -0.00286 -0.00429 -0.00127 0.00000 0.00024
|
||
|
36 4PZ 0.00237 0.00355 0.00110 0.00000 -0.00017
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00018 0.00000
|
||
|
38 5PY -0.00501 -0.00791 -0.00253 0.00000 0.00041
|
||
|
39 5PZ 0.00292 0.00456 0.00155 0.00000 -0.00017
|
||
|
40 6D 0 0.00007 0.00010 0.00004 0.00000 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
42 6D-1 -0.00118 -0.00187 -0.00062 0.00000 0.00009
|
||
|
43 6D+2 -0.00071 -0.00114 -0.00037 0.00000 0.00006
|
||
|
44 6D-2 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
45 3 H 1S -0.00409 -0.01237 -0.00741 0.00000 -0.00031
|
||
|
46 2S -0.01237 -0.02640 -0.01289 0.00000 0.00000
|
||
|
47 3S -0.00741 -0.01289 -0.00514 0.00000 0.00029
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00007 0.00000
|
||
|
49 4PY 0.00031 0.00000 -0.00029 0.00000 -0.00008
|
||
|
50 4PZ -0.00102 -0.00216 -0.00098 0.00000 0.00004
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00018 0.00000
|
||
|
52 5PY -0.00005 -0.00062 -0.00057 0.00000 -0.00009
|
||
|
53 5PZ -0.00351 -0.00628 -0.00238 0.00000 0.00024
|
||
|
54 6D 0 -0.00035 -0.00061 -0.00022 0.00000 0.00003
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
56 6D-1 -0.00051 -0.00098 -0.00042 0.00000 0.00002
|
||
|
57 6D+2 0.00005 0.00015 0.00010 0.00000 0.00001
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 4PZ 0.00019
|
||
|
37 5PX 0.00000 0.00044
|
||
|
38 5PY -0.00028 0.00000 0.00076
|
||
|
39 5PZ 0.00031 0.00000 -0.00028 0.00064
|
||
|
40 6D 0 0.00002 0.00000 0.00001 0.00005 0.00001
|
||
|
41 6D+1 0.00000 0.00005 0.00000 0.00000 0.00000
|
||
|
42 6D-1 -0.00009 0.00000 0.00016 -0.00013 -0.00001
|
||
|
43 6D+2 -0.00004 0.00000 0.00011 -0.00004 0.00000
|
||
|
44 6D-2 0.00000 -0.00005 0.00000 0.00000 0.00000
|
||
|
45 3 H 1S -0.00102 0.00000 0.00005 -0.00351 -0.00035
|
||
|
46 2S -0.00216 0.00000 0.00062 -0.00628 -0.00061
|
||
|
47 3S -0.00098 0.00000 0.00057 -0.00238 -0.00022
|
||
|
48 4PX 0.00000 0.00018 0.00000 0.00000 0.00000
|
||
|
49 4PY -0.00004 0.00000 -0.00009 -0.00024 -0.00003
|
||
|
50 4PZ -0.00009 0.00000 0.00015 -0.00023 -0.00002
|
||
|
51 5PX 0.00000 0.00044 0.00000 0.00000 0.00000
|
||
|
52 5PY -0.00015 0.00000 -0.00012 -0.00053 -0.00006
|
||
|
53 5PZ -0.00023 0.00000 0.00053 -0.00039 -0.00001
|
||
|
54 6D 0 -0.00002 0.00000 0.00006 -0.00001 0.00000
|
||
|
55 6D+1 0.00000 0.00005 0.00000 0.00000 0.00000
|
||
|
56 6D-1 -0.00006 0.00000 0.00006 -0.00014 -0.00001
|
||
|
57 6D+2 0.00002 0.00000 0.00001 0.00008 0.00001
|
||
|
58 6D-2 0.00000 0.00005 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 6D+1 0.00001
|
||
|
42 6D-1 0.00000 0.00004
|
||
|
43 6D+2 0.00000 0.00002 0.00002
|
||
|
44 6D-2 -0.00001 0.00000 0.00000 0.00001
|
||
|
45 3 H 1S 0.00000 0.00051 0.00005 0.00000 0.03605
|
||
|
46 2S 0.00000 0.00098 0.00015 0.00000 0.05531
|
||
|
47 3S 0.00000 0.00042 0.00010 0.00000 0.01717
|
||
|
48 4PX 0.00002 0.00000 0.00000 -0.00002 0.00000
|
||
|
49 4PY 0.00000 0.00002 -0.00001 0.00000 0.00286
|
||
|
50 4PZ 0.00000 0.00006 0.00002 0.00000 0.00237
|
||
|
51 5PX 0.00005 0.00000 0.00000 -0.00005 0.00000
|
||
|
52 5PY 0.00000 0.00006 -0.00001 0.00000 0.00501
|
||
|
53 5PZ 0.00000 0.00014 0.00008 0.00000 0.00292
|
||
|
54 6D 0 0.00000 0.00001 0.00001 0.00000 0.00007
|
||
|
55 6D+1 0.00001 0.00000 0.00000 -0.00001 0.00000
|
||
|
56 6D-1 0.00000 0.00003 0.00001 0.00000 0.00118
|
||
|
57 6D+2 0.00000 -0.00001 0.00000 0.00000 -0.00071
|
||
|
58 6D-2 0.00001 0.00000 0.00000 -0.00001 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 2S 0.08772
|
||
|
47 3S 0.02855 0.00991
|
||
|
48 4PX 0.00000 0.00000 0.00007
|
||
|
49 4PY 0.00429 0.00127 0.00000 0.00024
|
||
|
50 4PZ 0.00355 0.00110 0.00000 0.00017 0.00019
|
||
|
51 5PX 0.00000 0.00000 0.00018 0.00000 0.00000
|
||
|
52 5PY 0.00791 0.00253 0.00000 0.00041 0.00028
|
||
|
53 5PZ 0.00456 0.00155 0.00000 0.00017 0.00031
|
||
|
54 6D 0 0.00010 0.00004 0.00000 0.00000 0.00002
|
||
|
55 6D+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
56 6D-1 0.00187 0.00062 0.00000 0.00009 0.00009
|
||
|
57 6D+2 -0.00114 -0.00037 0.00000 -0.00006 -0.00004
|
||
|
58 6D-2 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 5PX 0.00044
|
||
|
52 5PY 0.00000 0.00076
|
||
|
53 5PZ 0.00000 0.00028 0.00064
|
||
|
54 6D 0 0.00000 -0.00001 0.00005 0.00001
|
||
|
55 6D+1 0.00005 0.00000 0.00000 0.00000 0.00001
|
||
|
56 6D-1 0.00000 0.00016 0.00013 0.00001 0.00000
|
||
|
57 6D+2 0.00000 -0.00011 -0.00004 0.00000 0.00000
|
||
|
58 6D-2 0.00005 0.00000 0.00000 0.00000 0.00001
|
||
|
56 57 58
|
||
|
56 6D-1 0.00004
|
||
|
57 6D+2 -0.00002 0.00002
|
||
|
58 6D-2 0.00000 0.00000 0.00001
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 N 1S 0.99846
|
||
|
2 2S -0.11337 0.26160
|
||
|
3 3S 0.01367 0.06822 0.01979
|
||
|
4 4S -0.07056 0.18271 0.04914 0.16290
|
||
|
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 -0.01413 0.03528 0.01091 0.07779 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 -0.01111 0.03937 0.01262 0.09431 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 -0.01974 0.05525 0.01618 0.08941 0.00000
|
||
|
14 8D 0 0.00022 -0.00038 -0.00014 -0.00162 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 0.00061 -0.00202 -0.00050 -0.00025 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00047 -0.00212 -0.00071 -0.00578 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 0.00180 -0.00340 -0.00081 -0.00049 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 -0.00010 0.00041 0.00010 0.00010 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 -0.00056 0.00142 0.00036 0.00058 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 -0.01222 0.02912 0.00695 -0.00084 0.00000
|
||
|
32 2S -0.00803 0.01965 0.00415 -0.01832 0.00000
|
||
|
33 3S 0.00127 -0.00475 -0.00156 -0.01232 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 4PY 0.00115 -0.00278 -0.00066 0.00018 0.00000
|
||
|
36 4PZ -0.00141 0.00341 0.00088 0.00190 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 5PY 0.00005 -0.00106 -0.00017 0.00318 0.00000
|
||
|
39 5PZ -0.00139 0.00438 0.00121 0.00437 0.00000
|
||
|
40 6D 0 -0.00026 0.00045 0.00012 0.00063 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.00053 -0.00066 -0.00015 -0.00002 0.00000
|
||
|
43 6D+2 0.00011 -0.00006 0.00001 0.00050 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 3 H 1S -0.01222 0.02912 0.00695 -0.00084 0.00000
|
||
|
46 2S -0.00803 0.01965 0.00415 -0.01832 0.00000
|
||
|
47 3S 0.00127 -0.00475 -0.00156 -0.01232 0.00000
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 4PY -0.00115 0.00278 0.00066 -0.00018 0.00000
|
||
|
50 4PZ -0.00141 0.00341 0.00088 0.00190 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY -0.00005 0.00106 0.00017 -0.00318 0.00000
|
||
|
53 5PZ -0.00139 0.00438 0.00121 0.00437 0.00000
|
||
|
54 6D 0 -0.00026 0.00045 0.00012 0.00063 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6D-1 -0.00053 0.00066 0.00015 0.00002 0.00000
|
||
|
57 6D+2 0.00011 -0.00006 0.00001 0.00050 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.06549
|
||
|
7 5PZ 0.00000 0.08497
|
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47 3S -0.00098 0.00000 0.00057 -0.00238 -0.00022
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 4PY -0.00004 0.00000 -0.00009 -0.00024 -0.00003
|
||
|
50 4PZ -0.00009 0.00000 0.00015 -0.00023 -0.00002
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY -0.00015 0.00000 -0.00012 -0.00053 -0.00006
|
||
|
53 5PZ -0.00023 0.00000 0.00053 -0.00039 -0.00001
|
||
|
54 6D 0 -0.00002 0.00000 0.00006 -0.00001 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6D-1 -0.00006 0.00000 0.00006 -0.00014 -0.00001
|
||
|
57 6D+2 0.00002 0.00000 0.00001 0.00008 0.00001
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 6D+1 0.00000
|
||
|
42 6D-1 0.00000 0.00004
|
||
|
43 6D+2 0.00000 0.00002 0.00002
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 3 H 1S 0.00000 0.00051 0.00005 0.00000 0.03605
|
||
|
46 2S 0.00000 0.00098 0.00015 0.00000 0.05531
|
||
|
47 3S 0.00000 0.00042 0.00010 0.00000 0.01717
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 4PY 0.00000 0.00002 -0.00001 0.00000 0.00286
|
||
|
50 4PZ 0.00000 0.00006 0.00002 0.00000 0.00237
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00006 -0.00001 0.00000 0.00501
|
||
|
53 5PZ 0.00000 0.00014 0.00008 0.00000 0.00292
|
||
|
54 6D 0 0.00000 0.00001 0.00001 0.00000 0.00007
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6D-1 0.00000 0.00003 0.00001 0.00000 0.00118
|
||
|
57 6D+2 0.00000 -0.00001 0.00000 0.00000 -0.00071
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 2S 0.08772
|
||
|
47 3S 0.02855 0.00991
|
||
|
48 4PX 0.00000 0.00000 0.00000
|
||
|
49 4PY 0.00429 0.00127 0.00000 0.00024
|
||
|
50 4PZ 0.00355 0.00110 0.00000 0.00017 0.00019
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00791 0.00253 0.00000 0.00041 0.00028
|
||
|
53 5PZ 0.00456 0.00155 0.00000 0.00017 0.00031
|
||
|
54 6D 0 0.00010 0.00004 0.00000 0.00000 0.00002
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6D-1 0.00187 0.00062 0.00000 0.00009 0.00009
|
||
|
57 6D+2 -0.00114 -0.00037 0.00000 -0.00006 -0.00004
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 5PX 0.00000
|
||
|
52 5PY 0.00000 0.00076
|
||
|
53 5PZ 0.00000 0.00028 0.00064
|
||
|
54 6D 0 0.00000 -0.00001 0.00005 0.00001
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6D-1 0.00000 0.00016 0.00013 0.00001 0.00000
|
||
|
57 6D+2 0.00000 -0.00011 -0.00004 0.00000 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58
|
||
|
56 6D-1 0.00004
|
||
|
57 6D+2 -0.00002 0.00002
|
||
|
58 6D-2 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 N 1S 1.99692
|
||
|
2 2S -0.02327 0.52320
|
||
|
3 3S 0.01433 0.10347 0.03959
|
||
|
4 4S -0.02080 0.30395 0.05189 0.32580
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.11981
|
||
|
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 0.09774
|
||
|
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 0.02784
|
||
|
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 -0.00024 0.01295 0.00120 -0.00048 0.00000
|
||
|
32 2S -0.00111 0.01818 0.00222 -0.02212 0.00000
|
||
|
33 3S 0.00017 -0.00454 -0.00082 -0.01817 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00013
|
||
|
35 4PY -0.00004 0.00110 0.00018 -0.00004 0.00000
|
||
|
36 4PZ -0.00004 0.00110 0.00019 0.00034 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00100
|
||
|
38 5PY -0.00001 0.00096 0.00013 -0.00213 0.00000
|
||
|
39 5PZ -0.00025 0.00323 0.00071 0.00237 0.00000
|
||
|
40 6D 0 -0.00001 0.00002 0.00001 0.00001 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00008
|
||
|
42 6D-1 -0.00009 0.00025 0.00008 0.00000 0.00000
|
||
|
43 6D+2 -0.00001 0.00001 0.00000 -0.00003 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00012
|
||
|
45 3 H 1S -0.00024 0.01295 0.00120 -0.00048 0.00000
|
||
|
46 2S -0.00111 0.01818 0.00222 -0.02212 0.00000
|
||
|
47 3S 0.00017 -0.00454 -0.00082 -0.01817 0.00000
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00013
|
||
|
49 4PY -0.00004 0.00110 0.00018 -0.00004 0.00000
|
||
|
50 4PZ -0.00004 0.00110 0.00019 0.00034 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00100
|
||
|
52 5PY -0.00001 0.00096 0.00013 -0.00213 0.00000
|
||
|
53 5PZ -0.00025 0.00323 0.00071 0.00237 0.00000
|
||
|
54 6D 0 -0.00001 0.00002 0.00001 0.00001 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00008
|
||
|
56 6D-1 -0.00009 0.00025 0.00008 0.00000 0.00000
|
||
|
57 6D+2 -0.00001 0.00001 0.00000 -0.00003 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00012
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.13099
|
||
|
7 5PZ 0.00000 0.16993
|
||
|
8 6PX 0.00000 0.00000 0.21464
|
||
|
9 6PY 0.09613 0.00000 0.00000 0.18991
|
||
|
10 6PZ 0.00000 0.12932 0.00000 0.00000 0.26516
|
||
|
11 7PX 0.00000 0.00000 0.11445 0.00000 0.00000
|
||
|
12 7PY 0.01687 0.00000 0.00000 0.06239 0.00000
|
||
|
13 7PZ 0.00000 0.03654 0.00000 0.00000 0.13966
|
||
|
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 0.00601 0.00377 0.00000 0.02710 0.01801
|
||
|
32 2S 0.01478 0.00896 0.00000 0.05343 0.03404
|
||
|
33 3S 0.00185 0.00096 0.00000 0.00838 0.00452
|
||
|
34 4PX 0.00000 0.00000 0.00066 0.00000 0.00000
|
||
|
35 4PY 0.00053 0.00072 0.00000 0.00077 0.00181
|
||
|
36 4PZ 0.00078 0.00003 0.00000 0.00185 0.00003
|
||
|
37 5PX 0.00000 0.00000 0.00394 0.00000 0.00000
|
||
|
38 5PY 0.00059 0.00189 0.00000 0.00021 0.00498
|
||
|
39 5PZ 0.00190 0.00002 0.00000 0.00479 0.00079
|
||
|
40 6D 0 0.00008 0.00010 0.00000 0.00016 0.00026
|
||
|
41 6D+1 0.00000 0.00000 0.00021 0.00000 0.00000
|
||
|
42 6D-1 0.00067 0.00015 0.00000 0.00047 0.00003
|
||
|
43 6D+2 0.00010 0.00026 0.00000 -0.00007 0.00033
|
||
|
44 6D-2 0.00000 0.00000 0.00029 0.00000 0.00000
|
||
|
45 3 H 1S 0.00601 0.00377 0.00000 0.02710 0.01801
|
||
|
46 2S 0.01478 0.00896 0.00000 0.05343 0.03404
|
||
|
47 3S 0.00185 0.00096 0.00000 0.00838 0.00452
|
||
|
48 4PX 0.00000 0.00000 0.00066 0.00000 0.00000
|
||
|
49 4PY 0.00053 0.00072 0.00000 0.00077 0.00181
|
||
|
50 4PZ 0.00078 0.00003 0.00000 0.00185 0.00003
|
||
|
51 5PX 0.00000 0.00000 0.00394 0.00000 0.00000
|
||
|
52 5PY 0.00059 0.00189 0.00000 0.00021 0.00498
|
||
|
53 5PZ 0.00190 0.00002 0.00000 0.00479 0.00079
|
||
|
54 6D 0 0.00008 0.00010 0.00000 0.00016 0.00026
|
||
|
55 6D+1 0.00000 0.00000 0.00021 0.00000 0.00000
|
||
|
56 6D-1 0.00067 0.00015 0.00000 0.00047 0.00003
|
||
|
57 6D+2 0.00010 0.00026 0.00000 -0.00007 0.00033
|
||
|
58 6D-2 0.00000 0.00000 0.00029 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.13704
|
||
|
12 7PY 0.00000 0.04603
|
||
|
13 7PZ 0.00000 0.00000 0.16986
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00010
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00004
|
||
|
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 0.00017 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00009
|
||
|
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 0.01364 0.01255 0.00002 0.00000
|
||
|
32 2S 0.00000 0.03603 0.03393 0.00002 0.00000
|
||
|
33 3S 0.00000 0.00920 0.00792 0.00000 0.00000
|
||
|
34 4PX 0.00054 0.00000 0.00000 0.00000 0.00000
|
||
|
35 4PY 0.00000 -0.00014 0.00048 0.00001 0.00000
|
||
|
36 4PZ 0.00000 0.00036 0.00000 0.00000 0.00000
|
||
|
37 5PX 0.00406 0.00000 0.00000 0.00000 0.00001
|
||
|
38 5PY 0.00000 -0.00128 0.00251 0.00003 0.00000
|
||
|
39 5PZ 0.00000 0.00159 0.00187 0.00001 0.00000
|
||
|
40 6D 0 0.00000 0.00003 0.00010 0.00001 0.00000
|
||
|
41 6D+1 0.00007 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.00000 -0.00005 -0.00005 0.00000 0.00000
|
||
|
43 6D+2 0.00000 -0.00005 0.00004 0.00001 0.00000
|
||
|
44 6D-2 0.00010 0.00000 0.00000 0.00000 0.00000
|
||
|
45 3 H 1S 0.00000 0.01364 0.01255 0.00002 0.00000
|
||
|
46 2S 0.00000 0.03603 0.03393 0.00002 0.00000
|
||
|
47 3S 0.00000 0.00920 0.00792 0.00000 0.00000
|
||
|
48 4PX 0.00054 0.00000 0.00000 0.00000 0.00000
|
||
|
49 4PY 0.00000 -0.00014 0.00048 0.00001 0.00000
|
||
|
50 4PZ 0.00000 0.00036 0.00000 0.00000 0.00000
|
||
|
51 5PX 0.00406 0.00000 0.00000 0.00000 0.00001
|
||
|
52 5PY 0.00000 -0.00128 0.00251 0.00003 0.00000
|
||
|
53 5PZ 0.00000 0.00159 0.00187 0.00001 0.00000
|
||
|
54 6D 0 0.00000 0.00003 0.00010 0.00001 0.00000
|
||
|
55 6D+1 0.00007 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6D-1 0.00000 -0.00005 -0.00005 0.00000 0.00000
|
||
|
57 6D+2 0.00000 -0.00005 0.00004 0.00001 0.00000
|
||
|
58 6D-2 0.00010 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 8D-1 0.00060
|
||
|
17 8D+2 0.00000 0.00011
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00108
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00071
|
||
|
21 9D-1 0.00043 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00009 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 0.00069 0.00016 0.00000 0.00022 0.00000
|
||
|
32 2S 0.00063 0.00011 0.00000 0.00023 0.00000
|
||
|
33 3S 0.00003 0.00000 0.00000 0.00001 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00005
|
||
|
35 4PY 0.00006 0.00001 0.00000 0.00010 0.00000
|
||
|
36 4PZ 0.00005 0.00001 0.00000 -0.00001 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00019
|
||
|
38 5PY 0.00003 -0.00001 0.00000 0.00026 0.00000
|
||
|
39 5PZ -0.00001 0.00000 0.00000 0.00014 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 0.00003 0.00000 0.00000 -0.00001 0.00000
|
||
|
43 6D+2 0.00001 0.00000 0.00000 0.00003 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
45 3 H 1S 0.00069 0.00016 0.00000 0.00022 0.00000
|
||
|
46 2S 0.00063 0.00011 0.00000 0.00023 0.00000
|
||
|
47 3S 0.00003 0.00000 0.00000 0.00001 0.00000
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00005
|
||
|
49 4PY 0.00006 0.00001 0.00000 0.00010 0.00000
|
||
|
50 4PZ 0.00005 0.00001 0.00000 -0.00001 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00019
|
||
|
52 5PY 0.00003 -0.00001 0.00000 0.00026 0.00000
|
||
|
53 5PZ -0.00001 0.00000 0.00000 0.00014 0.00000
|
||
|
54 6D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6D-1 0.00003 0.00000 0.00000 -0.00001 0.00000
|
||
|
57 6D+2 0.00001 0.00000 0.00000 0.00003 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
21 22 23 24 25
|
||
|
21 9D-1 0.00114
|
||
|
22 9D+2 0.00000 0.00029
|
||
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
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 0.00278 0.00077 0.00000 0.00003 0.00000
|
||
|
32 2S 0.00314 0.00067 0.00000 0.00001 0.00000
|
||
|
33 3S 0.00023 0.00003 0.00000 0.00000 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 4PY 0.00006 -0.00002 0.00000 0.00000 0.00000
|
||
|
36 4PZ 0.00001 0.00003 0.00000 0.00000 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 5PY -0.00001 -0.00010 0.00000 0.00000 0.00000
|
||
|
39 5PZ -0.00016 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6D 0 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 3 H 1S 0.00278 0.00077 0.00000 0.00003 0.00000
|
||
|
46 2S 0.00314 0.00067 0.00000 0.00001 0.00000
|
||
|
47 3S 0.00023 0.00003 0.00000 0.00000 0.00000
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 4PY 0.00006 -0.00002 0.00000 0.00000 0.00000
|
||
|
50 4PZ 0.00001 0.00003 0.00000 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY -0.00001 -0.00010 0.00000 0.00000 0.00000
|
||
|
53 5PZ -0.00016 0.00000 0.00000 0.00000 0.00000
|
||
|
54 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 6D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
58 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 0.00003
|
||
|
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 -0.00002 0.00017 0.00000 0.00000 0.00003
|
||
|
32 2S -0.00001 0.00005 0.00000 0.00000 0.00001
|
||
|
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 0.00001 0.00000 0.00000 0.00000
|
||
|
36 4PZ 0.00000 0.00001 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
|
||
|
45 3 H 1S -0.00002 0.00017 0.00000 0.00000 0.00003
|
||
|
46 2S -0.00001 0.00005 0.00000 0.00000 0.00001
|
||
|
47 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 4PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
50 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 2 H 1S 0.07211
|
||
|
32 2S 0.07813 0.17544
|
||
|
33 3S 0.01282 0.04504 0.01981
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00007
|
||
|
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00048
|
||
|
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00011 0.00000
|
||
|
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00050
|
||
|
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
|
||
|
45 3 H 1S -0.00003 -0.00164 -0.00232 0.00000 0.00001
|
||
|
46 2S -0.00164 -0.01187 -0.00994 0.00000 0.00000
|
||
|
47 3S -0.00232 -0.00994 -0.00642 0.00000 -0.00004
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 4PY 0.00001 0.00000 -0.00004 0.00000 0.00000
|
||
|
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
52 5PY -0.00002 -0.00042 -0.00031 0.00000 0.00003
|
||
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 6D 0 0.00001 0.00006 0.00001 0.00000 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 6D+2 0.00000 -0.00003 -0.00001 0.00000 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 4PZ 0.00039
|
||
|
37 5PX 0.00000 0.00044
|
||
|
38 5PY 0.00000 0.00000 0.00152
|
||
|
39 5PZ 0.00038 0.00000 0.00000 0.00127
|
||
|
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
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
|
||
|
45 3 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00001
|
||
|
46 2S 0.00000 0.00000 -0.00042 0.00000 0.00006
|
||
|
47 3S 0.00000 0.00000 -0.00031 0.00000 0.00001
|
||
|
48 4PX 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
49 4PY 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
50 4PZ 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
51 5PX 0.00000 0.00008 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00011 0.00000 0.00001
|
||
|
53 5PZ -0.00002 0.00000 0.00000 -0.00013 0.00000
|
||
|
54 6D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6D-1 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 6D-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 6D+1 0.00001
|
||
|
42 6D-1 0.00000 0.00009
|
||
|
43 6D+2 0.00000 0.00000 0.00003
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00001
|
||
|
45 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.07211
|
||
|
46 2S 0.00000 0.00000 -0.00003 0.00000 0.07813
|
||
|
47 3S 0.00000 0.00000 -0.00001 0.00000 0.01282
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 -0.00003 0.00000 0.00000 0.00000
|
||
|
54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 2S 0.17544
|
||
|
47 3S 0.04504 0.01981
|
||
|
48 4PX 0.00000 0.00000 0.00007
|
||
|
49 4PY 0.00000 0.00000 0.00000 0.00048
|
||
|
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00039
|
||
|
51 5PX 0.00000 0.00000 0.00011 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00050 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00038
|
||
|
54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 5PX 0.00044
|
||
|
52 5PY 0.00000 0.00152
|
||
|
53 5PZ 0.00000 0.00000 0.00127
|
||
|
54 6D 0 0.00000 0.00000 0.00000 0.00001
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58
|
||
|
56 6D-1 0.00009
|
||
|
57 6D+2 0.00000 0.00003
|
||
|
58 6D-2 0.00000 0.00000 0.00001
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 N 1S 1.96392 0.98196 0.98196 0.00000
|
||
|
2 2S 0.97389 0.48695 0.48695 0.00000
|
||
|
3 3S 0.21703 0.10851 0.10851 0.00000
|
||
|
4 4S 0.58035 0.29018 0.29018 0.00000
|
||
|
5 5PX 0.24805 0.24805 0.00000 0.24805
|
||
|
6 5PY 0.29856 0.14928 0.14928 0.00000
|
||
|
7 5PZ 0.36955 0.18478 0.18478 0.00000
|
||
|
8 6PX 0.43702 0.43702 0.00000 0.43702
|
||
|
9 6PY 0.54260 0.27130 0.27130 0.00000
|
||
|
10 6PZ 0.66373 0.33187 0.33187 0.00000
|
||
|
11 7PX 0.28885 0.28885 0.00000 0.28885
|
||
|
12 7PY 0.24394 0.12197 0.12197 0.00000
|
||
|
13 7PZ 0.46479 0.23239 0.23239 0.00000
|
||
|
14 8D 0 0.00049 0.00024 0.00024 0.00000
|
||
|
15 8D+1 0.00018 0.00018 0.00000 0.00018
|
||
|
16 8D-1 0.00407 0.00203 0.00203 0.00000
|
||
|
17 8D+2 0.00079 0.00039 0.00039 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00321 0.00160 0.00160 0.00000
|
||
|
20 9D+1 0.00131 0.00131 0.00000 0.00131
|
||
|
21 9D-1 0.01364 0.00682 0.00682 0.00000
|
||
|
22 9D+2 0.00312 0.00156 0.00156 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00007 0.00004 0.00004 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 -0.00005 -0.00002 -0.00002 0.00000
|
||
|
27 10F+2 0.00048 0.00024 0.00024 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 -0.00001 -0.00001 0.00000 -0.00001
|
||
|
30 10F-3 0.00008 0.00004 0.00004 0.00000
|
||
|
31 2 H 1S 0.25842 0.12921 0.12921 0.00000
|
||
|
32 2S 0.45798 0.22899 0.22899 0.00000
|
||
|
33 3S 0.06841 0.03421 0.03421 0.00000
|
||
|
34 4PX 0.00157 0.00157 0.00000 0.00157
|
||
|
35 4PY 0.00659 0.00330 0.00330 0.00000
|
||
|
36 4PZ 0.00549 0.00274 0.00274 0.00000
|
||
|
37 5PX 0.00984 0.00984 0.00000 0.00984
|
||
|
38 5PY 0.00947 0.00474 0.00474 0.00000
|
||
|
39 5PZ 0.01849 0.00924 0.00924 0.00000
|
||
|
40 6D 0 0.00086 0.00043 0.00043 0.00000
|
||
|
41 6D+1 0.00037 0.00037 0.00000 0.00037
|
||
|
42 6D-1 0.00154 0.00077 0.00077 0.00000
|
||
|
43 6D+2 0.00061 0.00031 0.00031 0.00000
|
||
|
44 6D-2 0.00053 0.00053 0.00000 0.00053
|
||
|
45 3 H 1S 0.25842 0.12921 0.12921 0.00000
|
||
|
46 2S 0.45798 0.22899 0.22899 0.00000
|
||
|
47 3S 0.06841 0.03421 0.03421 0.00000
|
||
|
48 4PX 0.00157 0.00157 0.00000 0.00157
|
||
|
49 4PY 0.00659 0.00330 0.00330 0.00000
|
||
|
50 4PZ 0.00549 0.00274 0.00274 0.00000
|
||
|
51 5PX 0.00984 0.00984 0.00000 0.00984
|
||
|
52 5PY 0.00947 0.00474 0.00474 0.00000
|
||
|
53 5PZ 0.01849 0.00924 0.00924 0.00000
|
||
|
54 6D 0 0.00086 0.00043 0.00043 0.00000
|
||
|
55 6D+1 0.00037 0.00037 0.00000 0.00037
|
||
|
56 6D-1 0.00154 0.00077 0.00077 0.00000
|
||
|
57 6D+2 0.00061 0.00031 0.00031 0.00000
|
||
|
58 6D-2 0.00053 0.00053 0.00000 0.00053
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2 3
|
||
|
1 N 6.635588 0.342039 0.342039
|
||
|
2 H 0.342039 0.545647 -0.047518
|
||
|
3 H 0.342039 -0.047518 0.545647
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2 3
|
||
|
1 N 0.952488 0.011455 0.011455
|
||
|
2 H 0.011455 0.000746 0.000100
|
||
|
3 H 0.011455 0.000100 0.000746
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 N -0.319665 0.975397
|
||
|
2 H 0.159832 0.012301
|
||
|
3 H 0.159832 0.012301
|
||
|
Sum of Mulliken charges = 0.00000 1.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 N 0.000000 1.000000
|
||
|
Electronic spatial extent (au): <R**2>= 21.7011
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= -1.9356 Tot= 1.9356
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -7.0112 YY= -5.4651 ZZ= -7.3963
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -0.3870 YY= 1.1591 ZZ= -0.7721
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8529 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= -0.3882 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= -1.3715 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -5.9695 YYYY= -9.0780 ZZZZ= -10.0626 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -2.7949 XXZZ= -2.7112 YYZZ= -2.7904
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 7.514065668132D+00 E-N=-1.456327394272D+02 KE= 5.551441120874D+01
|
||
|
Symmetry A1 KE= 5.116719517651D+01
|
||
|
Symmetry A2 KE= 1.081496671021D-33
|
||
|
Symmetry B1 KE= 1.722392196335D+00
|
||
|
Symmetry B2 KE= 2.624823835893D+00
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1)--O -15.590322 22.130307
|
||
|
2 (A1)--O -1.150550 1.836413
|
||
|
3 (B2)--O -0.638309 1.312412
|
||
|
4 (A1)--O -0.504660 1.616878
|
||
|
5 (B1)--O -0.501408 1.722392
|
||
|
6 (A1)--V 0.137433 0.485295
|
||
|
7 (B2)--V 0.207153 0.519224
|
||
|
8 (B2)--V 0.474782 0.815429
|
||
|
9 (A1)--V 0.558361 0.957133
|
||
|
10 (A1)--V 0.605822 1.547255
|
||
|
11 (B1)--V 0.607289 1.402242
|
||
|
12 (B2)--V 0.713042 1.676568
|
||
|
13 (A1)--V 0.754233 1.267884
|
||
|
14 (A1)--V 0.807787 1.541393
|
||
|
15 (A2)--V 0.815275 1.083429
|
||
|
16 (B1)--V 0.890677 1.186767
|
||
|
17 (B2)--V 1.161867 1.357303
|
||
|
18 (B2)--V 1.418915 2.026219
|
||
|
19 (A1)--V 1.424817 2.041041
|
||
|
20 (B1)--V 1.554683 1.889585
|
||
|
21 (A2)--V 1.565052 1.901255
|
||
|
22 (A1)--V 1.735612 2.177597
|
||
|
23 (B2)--V 1.764825 2.408837
|
||
|
24 (A1)--V 1.846544 3.055997
|
||
|
25 (A1)--V 2.513863 3.681585
|
||
|
26 (B2)--V 2.654840 3.985925
|
||
|
27 (B1)--V 3.191782 6.584972
|
||
|
28 (B1)--V 3.251733 4.064953
|
||
|
29 (A1)--V 3.338120 3.910539
|
||
|
30 (A2)--V 3.456798 4.054974
|
||
|
31 (A1)--V 3.532140 6.981620
|
||
|
32 (B2)--V 3.541848 3.982010
|
||
|
33 (B2)--V 3.685478 4.398332
|
||
|
34 (A2)--V 3.752790 4.164657
|
||
|
35 (B1)--V 3.761283 4.640898
|
||
|
36 (B2)--V 3.773626 5.936668
|
||
|
37 (A1)--V 3.839975 4.578375
|
||
|
38 (A1)--V 3.994589 4.704133
|
||
|
39 (A2)--V 4.123727 4.597885
|
||
|
40 (B1)--V 4.149283 4.640413
|
||
|
41 (B2)--V 4.231196 5.750743
|
||
|
42 (A1)--V 4.312648 5.102141
|
||
|
43 (B2)--V 4.451525 5.224076
|
||
|
44 (A1)--V 4.516138 6.861860
|
||
|
45 (B2)--V 4.618309 5.139485
|
||
|
46 (B1)--V 4.859992 5.689888
|
||
|
47 (B1)--V 5.022003 6.403105
|
||
|
48 (A2)--V 5.038942 6.602426
|
||
|
49 (A1)--V 5.195606 6.646233
|
||
|
50 (A1)--V 5.546063 8.344600
|
||
|
51 (B2)--V 5.772640 7.200816
|
||
|
52 (B1)--V 5.817778 6.729561
|
||
|
53 (A1)--V 5.851163 7.540571
|
||
|
54 (A2)--V 6.008283 6.843415
|
||
|
55 (A1)--V 6.163466 7.391894
|
||
|
56 (B2)--V 6.255441 7.401880
|
||
|
57 (B2)--V 7.141683 8.841338
|
||
|
58 (A1)--V 11.450712 26.704706
|
||
|
Total kinetic energy from orbitals= 5.723680340507D+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
|
||
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 2.190247 -1.093622 -1.096625
|
||
|
2 Atom -0.010742 0.028726 -0.017983
|
||
|
3 Atom -0.010742 0.028726 -0.017983
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 -0.093461
|
||
|
3 Atom 0.000000 0.000000 0.093461
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
||
|
Baa -1.0966 -42.294 -15.092 -14.108 0.0000 0.0000 1.0000
|
||
|
1 N(14) Bbb -1.0936 -42.179 -15.050 -14.069 0.0000 1.0000 0.0000
|
||
|
Bcc 2.1902 84.473 30.142 28.177 1.0000 0.0000 0.0000
|
||
|
|
||
|
Baa -0.0910 -48.534 -17.318 -16.189 0.0000 0.6155 0.7882
|
||
|
2 H(1) Bbb -0.0107 -5.732 -2.045 -1.912 1.0000 0.0000 0.0000
|
||
|
Bcc 0.1017 54.265 19.363 18.101 0.0000 0.7882 -0.6155
|
||
|
|
||
|
Baa -0.0910 -48.534 -17.318 -16.189 0.0000 -0.6155 0.7882
|
||
|
3 H(1) Bbb -0.0107 -5.732 -2.045 -1.912 1.0000 0.0000 0.0000
|
||
|
Bcc 0.1017 54.265 19.363 18.101 0.0000 0.7882 0.6155
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Wed Mar 27 04:22:16 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\H2N1(2)\LOOS\27-Mar-2019\
|
||
|
0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\N\H,1,1.03128471\H,1
|
||
|
,1.03128471,2,101.91770685\\Version=ES64L-G09RevD.01\State=2-B1\HF=-55
|
||
|
.5806435\MP2=-55.7709105\MP3=-55.7863367\PUHF=-55.5806435\PMP2-0=-55.7
|
||
|
709105\MP4SDQ=-55.7875818\CCSD=-55.7878163\CCSD(T)=-55.7935691\RMSD=2.
|
||
|
141e-09\PG=C02V [C2(N1),SGV(H2)]\\@
|
||
|
|
||
|
|
||
|
Make no judgements where you have no compassion.
|
||
|
-- Anne McCaffrey
|
||
|
Job cpu time: 0 days 0 hours 0 minutes 34.8 seconds.
|
||
|
File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Wed Mar 27 04:22:16 2019.
|