1864 lines
114 KiB
Plaintext
1864 lines
114 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=HF.inp
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Output=HF.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192854.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192855.
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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 03:45:48 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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F
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H 1 R
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Variables:
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R 0.91946
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NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2
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IAtWgt= 19 1
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AtmWgt= 18.9984033 1.0078250
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NucSpn= 1 1
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000
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NMagM= 2.6288670 2.7928460
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AtZNuc= 9.0000000 1.0000000
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Leave Link 101 at Wed Mar 27 03:45:49 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 9 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 0.919458
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---------------------------------------------------------------------
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Stoichiometry FH
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Framework group C*V[C*(HF)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 9 0 0.000000 0.000000 0.091946
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2 1 0 0.000000 0.000000 -0.827512
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 624.6208053 624.6208053
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Leave Link 202 at Wed Mar 27 03:45:49 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 3 primitive shells out of 34 were deleted.
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AO basis set (Overlap normalization):
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Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.173752367841
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0.1950000000D+05 0.5190024441D-03
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0.2923000000D+04 0.4015781354D-02
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0.6645000000D+03 0.2067746110D-01
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0.1875000000D+03 0.8086901703D-01
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0.6062000000D+02 0.2358075463D+00
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0.2142000000D+02 0.4425823060D+00
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0.7950000000D+01 0.3569628672D+00
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Atom F1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.173752367841
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0.6645000000D+03 -0.3735980873D-04
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0.1875000000D+03 -0.1277472297D-02
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0.6062000000D+02 -0.1082201399D-01
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0.2142000000D+02 -0.7004820894D-01
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0.7950000000D+01 -0.1697466078D+00
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0.8815000000D+00 0.1073026608D+01
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Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.173752367841
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0.2257000000D+01 0.1000000000D+01
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Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.173752367841
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0.3041000000D+00 0.1000000000D+01
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Atom F1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.173752367841
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0.4388000000D+02 0.4190462069D-01
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0.9926000000D+01 0.2626978417D+00
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0.2930000000D+01 0.7977593735D+00
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Atom F1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.173752367841
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0.9132000000D+00 0.1000000000D+01
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Atom F1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.173752367841
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0.2672000000D+00 0.1000000000D+01
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Atom F1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.173752367841
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0.3107000000D+01 0.1000000000D+01
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Atom F1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.173752367841
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0.8550000000D+00 0.1000000000D+01
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Atom F1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.173752367841
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0.1917000000D+01 0.1000000000D+01
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Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 0.000000000000 -1.563771310569
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 0.000000000000 -1.563771310569
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0.3258000000D+00 0.1000000000D+01
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Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.563771310569
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0.1027000000D+00 0.1000000000D+01
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Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.563771310569
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0.1407000000D+01 0.1000000000D+01
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Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 0.000000000000 -1.563771310569
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0.3880000000D+00 0.1000000000D+01
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Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 0.000000000000 -1.563771310569
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0.1057000000D+01 0.1000000000D+01
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There are 24 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 11 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 11 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 20 symmetry adapted basis functions of A1 symmetry.
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There are 4 symmetry adapted basis functions of A2 symmetry.
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There are 10 symmetry adapted basis functions of B1 symmetry.
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There are 10 symmetry adapted basis functions of B2 symmetry.
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44 basis functions, 69 primitive gaussians, 50 cartesian basis functions
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5 alpha electrons 5 beta electrons
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nuclear repulsion energy 5.1797855257 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Wed Mar 27 03:45:49 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 44 RedAO= T EigKep= 7.59D-03 NBF= 20 4 10 10
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NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 10 10
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Leave Link 302 at Wed Mar 27 03:45:49 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Wed Mar 27 03:45:49 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.03D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+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= -100.055663281210
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SG) (SG) (SG) (PI) (PI)
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Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA)
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(DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI)
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(PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PHI)
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(PHI) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA)
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(PI) (PI) (SG) (SG)
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The electronic state of the initial guess is 1-SG.
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Leave Link 401 at Wed Mar 27 03:45:49 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2475875.
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IVT= 26774 IEndB= 26774 NGot= 33554432 MDV= 33266649
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LenX= 33266649 LenY= 33263708
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -100.024099493520
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DIIS: error= 4.74D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -100.024099493520 IErMin= 1 ErrMin= 4.74D-02
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ErrMax= 4.74D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-01 BMatP= 1.29D-01
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IDIUse=3 WtCom= 5.26D-01 WtEn= 4.74D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.718 Goal= None Shift= 0.000
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GapD= 0.718 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=2.56D-03 MaxDP=3.10D-02 OVMax= 7.09D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -100.048284083561 Delta-E= -0.024184590041 Rises=F Damp=F
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DIIS: error= 2.40D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -100.048284083561 IErMin= 2 ErrMin= 2.40D-02
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ErrMax= 2.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-02 BMatP= 1.29D-01
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IDIUse=3 WtCom= 7.60D-01 WtEn= 2.40D-01
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Coeff-Com: 0.223D+00 0.777D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.169D+00 0.831D+00
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Gap= 0.812 Goal= None Shift= 0.000
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RMSDP=1.37D-03 MaxDP=1.83D-02 DE=-2.42D-02 OVMax= 2.92D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -100.056744848660 Delta-E= -0.008460765100 Rises=F Damp=F
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DIIS: error= 8.08D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -100.056744848660 IErMin= 3 ErrMin= 8.08D-03
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ErrMax= 8.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-03 BMatP= 2.05D-02
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IDIUse=3 WtCom= 9.19D-01 WtEn= 8.08D-02
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Coeff-Com: -0.245D-01 0.233D+00 0.792D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.225D-01 0.214D+00 0.808D+00
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Gap= 0.783 Goal= None Shift= 0.000
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RMSDP=3.52D-04 MaxDP=4.03D-03 DE=-8.46D-03 OVMax= 1.04D-02
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Cycle 4 Pass 1 IDiag 1:
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E= -100.057877870696 Delta-E= -0.001133022035 Rises=F Damp=F
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DIIS: error= 5.54D-04 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -100.057877870696 IErMin= 4 ErrMin= 5.54D-04
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ErrMax= 5.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 2.37D-03
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IDIUse=3 WtCom= 9.94D-01 WtEn= 5.54D-03
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Coeff-Com: 0.517D-02-0.787D-01-0.191D+00 0.126D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: 0.515D-02-0.783D-01-0.190D+00 0.126D+01
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Gap= 0.785 Goal= None Shift= 0.000
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RMSDP=5.66D-05 MaxDP=6.25D-04 DE=-1.13D-03 OVMax= 1.52D-03
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Cycle 5 Pass 1 IDiag 1:
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E= -100.057890197419 Delta-E= -0.000012326724 Rises=F Damp=F
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DIIS: error= 1.13D-04 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -100.057890197419 IErMin= 5 ErrMin= 1.13D-04
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ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-07 BMatP= 1.13D-05
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IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03
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Coeff-Com: 0.751D-03-0.386D-02-0.150D-01-0.159D+00 0.118D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: 0.750D-03-0.385D-02-0.150D-01-0.158D+00 0.118D+01
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Gap= 0.785 Goal= None Shift= 0.000
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RMSDP=1.24D-05 MaxDP=1.19D-04 DE=-1.23D-05 OVMax= 4.57D-04
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Cycle 6 Pass 1 IDiag 1:
|
|
E= -100.057890876282 Delta-E= -0.000000678863 Rises=F Damp=F
|
|
DIIS: error= 2.47D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -100.057890876282 IErMin= 6 ErrMin= 2.47D-05
|
|
ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 3.82D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.271D-03 0.322D-02 0.868D-02-0.205D-01-0.235D+00 0.124D+01
|
|
Coeff: -0.271D-03 0.322D-02 0.868D-02-0.205D-01-0.235D+00 0.124D+01
|
|
Gap= 0.786 Goal= None Shift= 0.000
|
|
RMSDP=2.58D-06 MaxDP=2.56D-05 DE=-6.79D-07 OVMax= 9.76D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -100.057890898860 Delta-E= -0.000000022578 Rises=F Damp=F
|
|
DIIS: error= 2.76D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -100.057890898860 IErMin= 7 ErrMin= 2.76D-06
|
|
ErrMax= 2.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-10 BMatP= 1.10D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.102D-04-0.303D-03-0.858D-03 0.941D-02-0.147D-01-0.996D-01
|
|
Coeff-Com: 0.111D+01
|
|
Coeff: 0.102D-04-0.303D-03-0.858D-03 0.941D-02-0.147D-01-0.996D-01
|
|
Coeff: 0.111D+01
|
|
Gap= 0.786 Goal= None Shift= 0.000
|
|
RMSDP=2.52D-07 MaxDP=3.09D-06 DE=-2.26D-08 OVMax= 6.39D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -100.057890899029 Delta-E= -0.000000000168 Rises=F Damp=F
|
|
DIIS: error= 2.25D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -100.057890899029 IErMin= 8 ErrMin= 2.25D-07
|
|
ErrMax= 2.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-12 BMatP= 2.50D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.321D-06 0.360D-04 0.128D-03-0.187D-02 0.423D-02 0.178D-01
|
|
Coeff-Com: -0.292D+00 0.127D+01
|
|
Coeff: 0.321D-06 0.360D-04 0.128D-03-0.187D-02 0.423D-02 0.178D-01
|
|
Coeff: -0.292D+00 0.127D+01
|
|
Gap= 0.786 Goal= None Shift= 0.000
|
|
RMSDP=4.42D-08 MaxDP=4.90D-07 DE=-1.68D-10 OVMax= 9.14D-07
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -100.057890899031 Delta-E= -0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 1.76D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -100.057890899031 IErMin= 9 ErrMin= 1.76D-08
|
|
ErrMax= 1.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-15 BMatP= 1.88D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.180D-06-0.139D-05-0.755D-05 0.160D-03-0.377D-03-0.141D-02
|
|
Coeff-Com: 0.285D-01-0.171D+00 0.114D+01
|
|
Coeff: -0.180D-06-0.139D-05-0.755D-05 0.160D-03-0.377D-03-0.141D-02
|
|
Coeff: 0.285D-01-0.171D+00 0.114D+01
|
|
Gap= 0.786 Goal= None Shift= 0.000
|
|
RMSDP=5.14D-09 MaxDP=6.21D-08 DE=-2.36D-12 OVMax= 9.99D-08
|
|
|
|
SCF Done: E(ROHF) = -100.057890899 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.51D-08 -V/T= 2.0004
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.000200921245D+02 PE=-2.506452498724D+02 EE= 4.538748132318D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Wed Mar 27 03:45:50 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 1.03D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 9.75D-05
|
|
Largest core mixing into a valence orbital is 1.65D-05
|
|
Largest valence mixing into a core orbital is 9.75D-05
|
|
Largest core mixing into a valence orbital is 1.65D-05
|
|
Range of M.O.s used for correlation: 2 44
|
|
NBasis= 44 NAE= 5 NBE= 5 NFC= 1 NFV= 0
|
|
NROrb= 43 NOA= 4 NOB= 4 NVA= 39 NVB= 39
|
|
Singles contribution to E2= -0.3604028587D-16
|
|
Leave Link 801 at Wed Mar 27 03:45:50 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 4 LenV= 33300334
|
|
LASXX= 37527 LTotXX= 37527 LenRXX= 37527
|
|
LTotAB= 41282 MaxLAS= 219300 LenRXY= 219300
|
|
NonZer= 237360 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 977723
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 4 LenV= 33300334
|
|
LASXX= 37527 LTotXX= 37527 LenRXX= 219300
|
|
LTotAB= 33942 MaxLAS= 219300 LenRXY= 33942
|
|
NonZer= 237360 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 974138
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 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.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.6474733843D-02 E2= -0.3470222068D-01
|
|
alpha-beta T2 = 0.3590570321D-01 E2= -0.2024883332D+00
|
|
beta-beta T2 = 0.6474733843D-02 E2= -0.3470222068D-01
|
|
ANorm= 0.1024136305D+01
|
|
E2 = -0.2718927745D+00 EUMP2 = -0.10032978367355D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.10005789090D+03 E(PMP2)= -0.10032978367D+03
|
|
Leave Link 804 at Wed Mar 27 03:45:51 2019, MaxMem= 33554432 cpu: 0.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2435395.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
MP4(R+Q)= 0.28517114D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.7951677D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2692286809
|
|
E3= -0.16125585D-03 EROMP3= -0.10032994493D+03
|
|
E4(SDQ)= -0.24841137D-02 ROMP4(SDQ)= -0.10033242904D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.26920232 E(Corr)= -100.32709322
|
|
NORM(A)= 0.10235663D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.3843646D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2692356176
|
|
DE(Corr)= -0.26923826 E(CORR)= -100.32712916 Delta=-3.59D-05
|
|
NORM(A)= 0.10234790D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.1926559D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2718365850
|
|
DE(Corr)= -0.26988327 E(CORR)= -100.32777417 Delta=-6.45D-04
|
|
NORM(A)= 0.10240895D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 6.1742403D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2749341552
|
|
DE(Corr)= -0.27190683 E(CORR)= -100.32979773 Delta=-2.02D-03
|
|
NORM(A)= 0.10254913D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.5522399D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2739124686
|
|
DE(Corr)= -0.27497395 E(CORR)= -100.33286485 Delta=-3.07D-03
|
|
NORM(A)= 0.10249824D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 5.2371872D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2740801540
|
|
DE(Corr)= -0.27389877 E(CORR)= -100.33178967 Delta= 1.08D-03
|
|
NORM(A)= 0.10250702D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 9.9991321D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2740819176
|
|
DE(Corr)= -0.27408245 E(CORR)= -100.33197334 Delta=-1.84D-04
|
|
NORM(A)= 0.10250709D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.4090873D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2740821677
|
|
DE(Corr)= -0.27408212 E(CORR)= -100.33197302 Delta= 3.30D-07
|
|
NORM(A)= 0.10250711D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 8.0226750D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2740821240
|
|
DE(Corr)= -0.27408211 E(CORR)= -100.33197300 Delta= 1.05D-08
|
|
NORM(A)= 0.10250712D+01
|
|
CI/CC converged in 9 iterations to DelEn= 1.05D-08 Conv= 1.00D-07 ErrA1= 8.02D-06 Conv= 1.00D-05
|
|
Largest amplitude= 4.02D-02
|
|
Time for triples= 28.43 seconds.
|
|
T4(CCSD)= -0.66139617D-02
|
|
T5(CCSD)= 0.23620587D-03
|
|
CCSD(T)= -0.10033835076D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Mar 27 03:48:34 2019, MaxMem= 33554432 cpu: 31.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SG) (SG) (SG) (PI) (PI)
|
|
Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA)
|
|
(DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI)
|
|
(PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PHI)
|
|
(PHI) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA)
|
|
(PI) (PI) (SG) (SG)
|
|
The electronic state is 1-SG.
|
|
Alpha occ. eigenvalues -- -26.28634 -1.59343 -0.75937 -0.64298 -0.64298
|
|
Alpha virt. eigenvalues -- 0.14259 0.56041 0.81768 0.85102 0.85102
|
|
Alpha virt. eigenvalues -- 0.98992 0.98992 1.44093 1.55217 2.22970
|
|
Alpha virt. eigenvalues -- 2.22970 2.28792 2.53211 2.53211 3.20477
|
|
Alpha virt. eigenvalues -- 3.54084 3.54084 3.85315 3.85315 4.23493
|
|
Alpha virt. eigenvalues -- 4.29475 4.29475 5.10964 5.35072 5.35072
|
|
Alpha virt. eigenvalues -- 6.25400 7.41069 7.41069 7.59630 7.59630
|
|
Alpha virt. eigenvalues -- 8.43074 8.43074 8.49696 8.90862 8.90862
|
|
Alpha virt. eigenvalues -- 9.33042 9.33042 9.68585 12.45248
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -26.28634 -1.59343 -0.75937 -0.64298 -0.64298
|
|
1 1 F 1S 0.97662 -0.21621 -0.05268 0.00000 0.00000
|
|
2 2S -0.00802 0.52713 0.12812 0.00000 0.00000
|
|
3 3S 0.04368 0.15674 0.04495 0.00000 0.00000
|
|
4 4S 0.00235 0.32904 0.20954 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.38205
|
|
6 5PY 0.00000 0.00000 0.00000 0.38205 0.00000
|
|
7 5PZ -0.00131 -0.03391 0.32250 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.46628
|
|
9 6PY 0.00000 0.00000 0.00000 0.46628 0.00000
|
|
10 6PZ 0.00126 -0.04855 0.39497 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.35208
|
|
12 7PY 0.00000 0.00000 0.00000 0.35208 0.00000
|
|
13 7PZ -0.00017 -0.00966 0.23443 0.00000 0.00000
|
|
14 8D 0 -0.00001 0.00278 -0.00783 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00356
|
|
16 8D-1 0.00000 0.00000 0.00000 -0.00356 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 -0.00054 0.00701 -0.02138 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01269
|
|
21 9D-1 0.00000 0.00000 0.00000 -0.01269 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 0.00015 -0.00161 0.00398 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00275
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00275 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 0.00061 0.08630 -0.16281 0.00000 0.00000
|
|
32 2S 0.00065 0.05980 -0.22352 0.00000 0.00000
|
|
33 3S -0.00052 0.00605 -0.02165 0.00000 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.01104
|
|
35 4PY 0.00000 0.00000 0.00000 0.01104 0.00000
|
|
36 4PZ 0.00067 0.01528 -0.01634 0.00000 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.03212
|
|
38 5PY 0.00000 0.00000 0.00000 0.03212 0.00000
|
|
39 5PZ 0.00030 0.01293 -0.02074 0.00000 0.00000
|
|
40 6D 0 0.00018 0.00317 -0.00288 0.00000 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00655
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00655 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
V V V V V
|
|
Eigenvalues -- 0.14259 0.56041 0.81768 0.85102 0.85102
|
|
1 1 F 1S 0.05942 0.02753 0.03461 0.00000 0.00000
|
|
2 2S -0.05771 -0.08503 -0.18644 0.00000 0.00000
|
|
3 3S -0.03937 -0.01706 -0.01230 0.00000 0.00000
|
|
4 4S -0.74250 -0.07611 -3.06249 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 -0.17151 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.17151
|
|
7 5PZ 0.10464 0.17323 -0.18183 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 -0.42814 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 -0.42814
|
|
10 6PZ 0.14082 0.24747 -0.11677 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.09078 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.09078
|
|
13 7PZ 0.30327 0.48607 2.83924 0.00000 0.00000
|
|
14 8D 0 0.00017 0.01281 0.03278 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 -0.01368 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01368
|
|
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 -0.01276 -0.00980 -0.25044 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00931 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00931
|
|
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 0.00255 0.00928 0.01916 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 -0.00209 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 -0.00209
|
|
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 0.05714 0.13205 0.02499 0.00000 0.00000
|
|
32 2S 0.05891 1.68206 3.46194 0.00000 0.00000
|
|
33 3S 1.36566 -1.13109 0.21542 0.00000 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 -0.08651 0.00000
|
|
35 4PY 0.00000 0.00000 0.00000 0.00000 -0.08651
|
|
36 4PZ -0.01289 0.04912 0.04821 0.00000 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 1.04156 0.00000
|
|
38 5PY 0.00000 0.00000 0.00000 0.00000 1.04156
|
|
39 5PZ 0.07821 -0.37605 1.78576 0.00000 0.00000
|
|
40 6D 0 0.00941 0.00807 0.14773 0.00000 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00612 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00612
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.98992 0.98992 1.44093 1.55217 2.22970
|
|
1 1 F 1S 0.00000 0.00000 -0.03571 0.01034 0.00000
|
|
2 2S 0.00000 0.00000 1.08571 -0.78275 0.00000
|
|
3 3S 0.00000 0.00000 0.24770 -0.19774 0.00000
|
|
4 4S 0.00000 0.00000 -0.81839 5.46983 0.00000
|
|
5 5PX 0.00000 -0.19325 0.00000 0.00000 0.00000
|
|
6 5PY -0.19325 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.17657 -0.13003 0.00000
|
|
8 6PX 0.00000 -0.58996 0.00000 0.00000 0.00000
|
|
9 6PY -0.58996 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 -0.35964 -0.96473 0.00000
|
|
11 7PX 0.00000 1.43895 0.00000 0.00000 0.00000
|
|
12 7PY 1.43895 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.41260 -1.78659 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00645 -0.01638 0.00000
|
|
15 8D+1 0.00000 0.01875 0.00000 0.00000 0.00000
|
|
16 8D-1 0.01875 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 -0.00995
|
|
19 9D 0 0.00000 0.00000 -0.09765 0.11437 0.00000
|
|
20 9D+1 0.00000 -0.02623 0.00000 0.00000 0.00000
|
|
21 9D-1 -0.02623 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 0.94971
|
|
24 10F 0 0.00000 0.00000 0.03558 -0.02688 0.00000
|
|
25 10F+1 0.00000 0.00942 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00942 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 -0.00606
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.00000 0.00000 -0.08087 -0.10233 0.00000
|
|
32 2S 0.00000 0.00000 -0.13198 -3.78617 0.00000
|
|
33 3S 0.00000 0.00000 0.20152 -0.78548 0.00000
|
|
34 4PX 0.00000 0.03582 0.00000 0.00000 0.00000
|
|
35 4PY 0.03582 0.00000 0.00000 0.00000 0.00000
|
|
36 4PZ 0.00000 0.00000 0.22879 -0.04133 0.00000
|
|
37 5PX 0.00000 -0.81995 0.00000 0.00000 0.00000
|
|
38 5PY -0.81995 0.00000 0.00000 0.00000 0.00000
|
|
39 5PZ 0.00000 0.00000 -0.96913 -2.79212 0.00000
|
|
40 6D 0 0.00000 0.00000 0.07802 -0.25586 0.00000
|
|
41 6D+1 0.00000 -0.05882 0.00000 0.00000 0.00000
|
|
42 6D-1 -0.05882 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 0.17300
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 2.22970 2.28792 2.53211 2.53211 3.20477
|
|
1 1 F 1S 0.00000 -0.03826 0.00000 0.00000 0.00750
|
|
2 2S 0.00000 -0.10817 0.00000 0.00000 -0.20028
|
|
3 3S 0.00000 0.09937 0.00000 0.00000 -0.09307
|
|
4 4S 0.00000 -4.74215 0.00000 0.00000 2.59807
|
|
5 5PX 0.00000 0.00000 0.04484 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.04484 0.00000
|
|
7 5PZ 0.00000 -0.07653 0.00000 0.00000 -0.17546
|
|
8 6PX 0.00000 0.00000 0.05816 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.05816 0.00000
|
|
10 6PZ 0.00000 0.93745 0.00000 0.00000 -0.22420
|
|
11 7PX 0.00000 0.00000 -0.40124 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 -0.40124 0.00000
|
|
13 7PZ 0.00000 2.45809 0.00000 0.00000 -1.34918
|
|
14 8D 0 0.00000 0.01010 0.00000 0.00000 0.01985
|
|
15 8D+1 0.00000 0.00000 0.00070 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00070 0.00000
|
|
17 8D+2 -0.00995 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 -1.01196 0.00000 0.00000 1.11664
|
|
20 9D+1 0.00000 0.00000 1.03017 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 1.03017 0.00000
|
|
22 9D+2 0.94971 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 0.10913 0.00000 0.00000 0.02918
|
|
25 10F+1 0.00000 0.00000 0.00541 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00541 0.00000
|
|
27 10F+2 -0.00606 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 -1.11859 0.00000 0.00000 -0.98682
|
|
32 2S 0.00000 6.32048 0.00000 0.00000 -1.58759
|
|
33 3S 0.00000 -0.46592 0.00000 0.00000 -0.43508
|
|
34 4PX 0.00000 0.00000 -0.16561 0.00000 0.00000
|
|
35 4PY 0.00000 0.00000 0.00000 -0.16561 0.00000
|
|
36 4PZ 0.00000 0.32020 0.00000 0.00000 0.21961
|
|
37 5PX 0.00000 0.00000 0.69225 0.00000 0.00000
|
|
38 5PY 0.00000 0.00000 0.00000 0.69225 0.00000
|
|
39 5PZ 0.00000 2.54878 0.00000 0.00000 -1.35471
|
|
40 6D 0 0.00000 0.38913 0.00000 0.00000 -0.33576
|
|
41 6D+1 0.00000 0.00000 -0.09860 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 -0.09860 0.00000
|
|
43 6D+2 0.17300 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 3.54084 3.54084 3.85315 3.85315 4.23493
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 -0.08328
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.49595
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.07507
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -1.53757
|
|
5 5PX 0.00000 0.00000 -0.12411 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 -0.12411 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.44535
|
|
8 6PX 0.00000 0.00000 0.20261 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.20261 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.91306
|
|
11 7PX 0.00000 0.00000 0.23754 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.23754 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.26435
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.05943
|
|
15 8D+1 0.00000 0.00000 -0.00390 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 -0.00390 0.00000
|
|
17 8D+2 -0.00217 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 -0.00217 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.40871
|
|
20 9D+1 0.00000 0.00000 -0.00646 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 -0.00646 0.00000
|
|
22 9D+2 -0.40524 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 -0.40524 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.06941
|
|
25 10F+1 0.00000 0.00000 0.09926 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.09926 0.00000
|
|
27 10F+2 -0.04486 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 -0.04486 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.49016
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 1.78616
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.14330
|
|
34 4PX 0.00000 0.00000 1.19032 0.00000 0.00000
|
|
35 4PY 0.00000 0.00000 0.00000 1.19032 0.00000
|
|
36 4PZ 0.00000 0.00000 0.00000 0.00000 -0.91724
|
|
37 5PX 0.00000 0.00000 -0.87640 0.00000 0.00000
|
|
38 5PY 0.00000 0.00000 0.00000 -0.87640 0.00000
|
|
39 5PZ 0.00000 0.00000 0.00000 0.00000 1.88080
|
|
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.89137
|
|
41 6D+1 0.00000 0.00000 -0.41596 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 -0.41596 0.00000
|
|
43 6D+2 1.00385 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 1.00385 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 4.29475 4.29475 5.10964 5.35072 5.35072
|
|
1 1 F 1S 0.00000 0.00000 0.03580 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.82679 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.31029 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -2.41430 0.00000 0.00000
|
|
5 5PX -0.47666 0.00000 0.00000 0.00000 -1.11530
|
|
6 5PY 0.00000 -0.47666 0.00000 -1.11530 0.00000
|
|
7 5PZ 0.00000 0.00000 0.54061 0.00000 0.00000
|
|
8 6PX 0.11293 0.00000 0.00000 0.00000 1.52086
|
|
9 6PY 0.00000 0.11293 0.00000 1.52086 0.00000
|
|
10 6PZ 0.00000 0.00000 0.93510 0.00000 0.00000
|
|
11 7PX -0.55996 0.00000 0.00000 0.00000 -0.40918
|
|
12 7PY 0.00000 -0.55996 0.00000 -0.40918 0.00000
|
|
13 7PZ 0.00000 0.00000 1.15390 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.10462 0.00000 0.00000
|
|
15 8D+1 -0.03903 0.00000 0.00000 0.00000 0.02295
|
|
16 8D-1 0.00000 -0.03903 0.00000 0.02295 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 -0.64328 0.00000 0.00000
|
|
20 9D+1 0.93622 0.00000 0.00000 0.00000 -0.43770
|
|
21 9D-1 0.00000 0.93622 0.00000 -0.43770 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 0.18530 0.00000 0.00000
|
|
25 10F+1 -0.00166 0.00000 0.00000 0.00000 -0.12015
|
|
26 10F-1 0.00000 -0.00166 0.00000 -0.12015 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.00000 0.00000 0.01603 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 3.19934 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 -0.07118 0.00000 0.00000
|
|
34 4PX 0.28850 0.00000 0.00000 0.00000 -0.28968
|
|
35 4PY 0.00000 0.28850 0.00000 -0.28968 0.00000
|
|
36 4PZ 0.00000 0.00000 0.91211 0.00000 0.00000
|
|
37 5PX 0.53262 0.00000 0.00000 0.00000 -0.11967
|
|
38 5PY 0.00000 0.53262 0.00000 -0.11967 0.00000
|
|
39 5PZ 0.00000 0.00000 1.64247 0.00000 0.00000
|
|
40 6D 0 0.00000 0.00000 1.43204 0.00000 0.00000
|
|
41 6D+1 1.19214 0.00000 0.00000 0.00000 -0.59063
|
|
42 6D-1 0.00000 1.19214 0.00000 -0.59063 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 6.25400 7.41069 7.41069 7.59630 7.59630
|
|
1 1 F 1S 0.16675 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.12003 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.36179 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -3.86319 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -1.00118 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 2.65031 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 1.24697 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.07005 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 -0.08444 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.08444
|
|
19 9D 0 -1.12181 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 -0.01645 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.01645
|
|
24 10F 0 -0.21588 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 1.01441 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 1.01441
|
|
29 10F+3 0.00000 0.00000 1.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 1.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.49493 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 3.94590 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.02526 0.00000 0.00000 0.00000 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 4PZ 1.12099 0.00000 0.00000 0.00000 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5PZ 2.03786 0.00000 0.00000 0.00000 0.00000
|
|
40 6D 0 0.80359 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 0.24122 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.24122
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 8.43074 8.43074 8.49696 8.90862 8.90862
|
|
1 1 F 1S 0.00000 0.00000 -0.46871 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.95344 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.88827 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 1.38711 0.00000 0.00000
|
|
5 5PX -0.17419 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 -0.17419 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.31451 0.00000 0.00000
|
|
8 6PX 0.41500 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.41500 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 -0.90759 0.00000 0.00000
|
|
11 7PX 0.03739 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.03739 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 -0.32356 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.39989 0.00000 0.00000
|
|
15 8D+1 -0.54245 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.54245 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 1.15891 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 1.15891
|
|
19 9D 0 0.00000 0.00000 0.42139 0.00000 0.00000
|
|
20 9D+1 -0.16812 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 -0.16812 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 -0.60111 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.60111
|
|
24 10F 0 0.00000 0.00000 -0.92845 0.00000 0.00000
|
|
25 10F+1 0.96537 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.96537 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.08869 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.08869
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.00000 0.00000 -0.71570 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 -0.60722 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 -0.15734 0.00000 0.00000
|
|
34 4PX -0.42713 0.00000 0.00000 0.00000 0.00000
|
|
35 4PY 0.00000 -0.42713 0.00000 0.00000 0.00000
|
|
36 4PZ 0.00000 0.00000 -0.77810 0.00000 0.00000
|
|
37 5PX -0.07225 0.00000 0.00000 0.00000 0.00000
|
|
38 5PY 0.00000 -0.07225 0.00000 0.00000 0.00000
|
|
39 5PZ 0.00000 0.00000 -0.15099 0.00000 0.00000
|
|
40 6D 0 0.00000 0.00000 -0.18748 0.00000 0.00000
|
|
41 6D+1 -0.56763 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 -0.56763 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.10040 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.10040
|
|
41 42 43 44
|
|
V V V V
|
|
Eigenvalues -- 9.33042 9.33042 9.68585 12.45248
|
|
1 1 F 1S 0.00000 0.00000 0.00838 1.26204
|
|
2 2S 0.00000 0.00000 -0.13693 3.76706
|
|
3 3S 0.00000 0.00000 -0.15868 -2.41612
|
|
4 4S 0.00000 0.00000 1.42231 0.48603
|
|
5 5PX 0.00000 -0.11207 0.00000 0.00000
|
|
6 5PY -0.11207 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.27207 0.40769
|
|
8 6PX 0.00000 0.30585 0.00000 0.00000
|
|
9 6PY 0.30585 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 -0.55780 -2.01670
|
|
11 7PX 0.00000 0.22504 0.00000 0.00000
|
|
12 7PY 0.22504 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 -0.78974 -0.48390
|
|
14 8D 0 0.00000 0.00000 -1.13636 0.22764
|
|
15 8D+1 0.00000 1.06088 0.00000 0.00000
|
|
16 8D-1 1.06088 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 1.18072 0.83901
|
|
20 9D+1 0.00000 -1.01529 0.00000 0.00000
|
|
21 9D-1 -1.01529 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 -0.50086 -0.54356
|
|
25 10F+1 0.00000 0.61554 0.00000 0.00000
|
|
26 10F-1 0.61554 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.00000 0.00000 -0.66977 -0.68413
|
|
32 2S 0.00000 0.00000 -1.13868 -2.37384
|
|
33 3S 0.00000 0.00000 -0.03331 0.40519
|
|
34 4PX 0.00000 -0.31682 0.00000 0.00000
|
|
35 4PY -0.31682 0.00000 0.00000 0.00000
|
|
36 4PZ 0.00000 0.00000 -0.39484 -1.36812
|
|
37 5PX 0.00000 -0.36631 0.00000 0.00000
|
|
38 5PY -0.36631 0.00000 0.00000 0.00000
|
|
39 5PZ 0.00000 0.00000 -0.36663 -1.14731
|
|
40 6D 0 0.00000 0.00000 0.13484 -0.94722
|
|
41 6D+1 0.00000 -0.49204 0.00000 0.00000
|
|
42 6D-1 -0.49204 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 F 1S 1.00331
|
|
2 2S -0.12855 0.29434
|
|
3 3S 0.00640 0.08803 0.02850
|
|
4 4S -0.07988 0.20028 0.06110 0.15218
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.14596
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.01093 0.02345 0.00912 0.05642 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.17814
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.00907 0.02500 0.01020 0.06679 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.13451
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.01042 0.02495 0.00902 0.04594 0.00000
|
|
14 8D 0 -0.00020 0.00046 0.00008 -0.00073 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00136
|
|
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 -0.00091 0.00096 0.00011 -0.00217 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00485
|
|
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 0.00029 -0.00034 -0.00007 0.00030 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00105
|
|
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 -0.00949 0.02463 0.00623 -0.00572 0.00000
|
|
32 2S -0.00052 0.00288 -0.00065 -0.02716 0.00000
|
|
33 3S -0.00068 0.00042 -0.00005 -0.00255 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00422
|
|
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 4PZ -0.00179 0.00596 0.00169 0.00161 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.01227
|
|
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5PZ -0.00141 0.00416 0.00111 -0.00009 0.00000
|
|
40 6D 0 -0.00036 0.00130 0.00037 0.00044 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00250
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.14596
|
|
7 5PZ 0.00000 0.10516
|
|
8 6PX 0.00000 0.00000 0.21742
|
|
9 6PY 0.17814 0.00000 0.00000 0.21742
|
|
10 6PZ 0.00000 0.12902 0.00000 0.00000 0.15836
|
|
11 7PX 0.00000 0.00000 0.16417 0.00000 0.00000
|
|
12 7PY 0.13451 0.00000 0.00000 0.16417 0.00000
|
|
13 7PZ 0.00000 0.07593 0.00000 0.00000 0.09306
|
|
14 8D 0 0.00000 -0.00262 0.00000 0.00000 -0.00323
|
|
15 8D+1 0.00000 0.00000 -0.00166 0.00000 0.00000
|
|
16 8D-1 -0.00136 0.00000 0.00000 -0.00166 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 -0.00713 0.00000 0.00000 -0.00879
|
|
20 9D+1 0.00000 0.00000 -0.00592 0.00000 0.00000
|
|
21 9D-1 -0.00485 0.00000 0.00000 -0.00592 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 0.00134 0.00000 0.00000 0.00165
|
|
25 10F+1 0.00000 0.00000 0.00128 0.00000 0.00000
|
|
26 10F-1 0.00105 0.00000 0.00000 0.00128 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 -0.05543 0.00000 0.00000 -0.06849
|
|
32 2S 0.00000 -0.07411 0.00000 0.00000 -0.09118
|
|
33 3S 0.00000 -0.00719 0.00000 0.00000 -0.00884
|
|
34 4PX 0.00000 0.00000 0.00515 0.00000 0.00000
|
|
35 4PY 0.00422 0.00000 0.00000 0.00515 0.00000
|
|
36 4PZ 0.00000 -0.00579 0.00000 0.00000 -0.00719
|
|
37 5PX 0.00000 0.00000 0.01498 0.00000 0.00000
|
|
38 5PY 0.01227 0.00000 0.00000 0.01498 0.00000
|
|
39 5PZ 0.00000 -0.00713 0.00000 0.00000 -0.00882
|
|
40 6D 0 0.00000 -0.00104 0.00000 0.00000 -0.00129
|
|
41 6D+1 0.00000 0.00000 0.00305 0.00000 0.00000
|
|
42 6D-1 0.00250 0.00000 0.00000 0.00305 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.12396
|
|
12 7PY 0.00000 0.12396
|
|
13 7PZ 0.00000 0.00000 0.05505
|
|
14 8D 0 0.00000 0.00000 -0.00186 0.00007
|
|
15 8D+1 -0.00125 0.00000 0.00000 0.00000 0.00001
|
|
16 8D-1 0.00000 -0.00125 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 -0.00508 0.00019 0.00000
|
|
20 9D+1 -0.00447 0.00000 0.00000 0.00000 0.00005
|
|
21 9D-1 0.00000 -0.00447 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 0.00095 -0.00004 0.00000
|
|
25 10F+1 0.00097 0.00000 0.00000 0.00000 -0.00001
|
|
26 10F-1 0.00000 0.00097 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.00000 0.00000 -0.03900 0.00152 0.00000
|
|
32 2S 0.00000 0.00000 -0.05298 0.00192 0.00000
|
|
33 3S 0.00000 0.00000 -0.00513 0.00019 0.00000
|
|
34 4PX 0.00389 0.00000 0.00000 0.00000 -0.00004
|
|
35 4PY 0.00000 0.00389 0.00000 0.00000 0.00000
|
|
36 4PZ 0.00000 0.00000 -0.00398 0.00017 0.00000
|
|
37 5PX 0.01131 0.00000 0.00000 0.00000 -0.00011
|
|
38 5PY 0.00000 0.01131 0.00000 0.00000 0.00000
|
|
39 5PZ 0.00000 0.00000 -0.00499 0.00020 0.00000
|
|
40 6D 0 0.00000 0.00000 -0.00071 0.00003 0.00000
|
|
41 6D+1 0.00230 0.00000 0.00000 0.00000 -0.00002
|
|
42 6D-1 0.00000 0.00230 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00001
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00051
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00016
|
|
21 9D-1 0.00005 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 -0.00010 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
26 10F-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.00000 0.00000 0.00000 0.00409 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00520 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00051 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 -0.00014
|
|
35 4PY -0.00004 0.00000 0.00000 0.00000 0.00000
|
|
36 4PZ 0.00000 0.00000 0.00000 0.00046 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 -0.00041
|
|
38 5PY -0.00011 0.00000 0.00000 0.00000 0.00000
|
|
39 5PZ 0.00000 0.00000 0.00000 0.00053 0.00000
|
|
40 6D 0 0.00000 0.00000 0.00000 0.00008 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00008
|
|
42 6D-1 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00016
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00002
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
26 10F-1 -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.00000 0.00000 0.00000 -0.00079 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 -0.00099 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 -0.00010 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
35 4PY -0.00014 0.00000 0.00000 0.00000 0.00000
|
|
36 4PZ 0.00000 0.00000 0.00000 -0.00009 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
38 5PY -0.00041 0.00000 0.00000 0.00000 0.00000
|
|
39 5PZ 0.00000 0.00000 0.00000 -0.00010 0.00000
|
|
40 6D 0 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
42 6D-1 -0.00008 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 10F-1 0.00001
|
|
27 10F+2 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 4PY 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 5PY 0.00009 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 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 2 H 1S 0.03395
|
|
32 2S 0.04155 0.05354
|
|
33 3S 0.00405 0.00520 0.00051
|
|
34 4PX 0.00000 0.00000 0.00000 0.00012
|
|
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00012
|
|
36 4PZ 0.00398 0.00457 0.00045 0.00000 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00035 0.00000
|
|
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00035
|
|
39 5PZ 0.00449 0.00541 0.00053 0.00000 0.00000
|
|
40 6D 0 0.00074 0.00083 0.00008 0.00000 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00007 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 4PZ 0.00050
|
|
37 5PX 0.00000 0.00103
|
|
38 5PY 0.00000 0.00000 0.00103
|
|
39 5PZ 0.00054 0.00000 0.00000 0.00060
|
|
40 6D 0 0.00010 0.00000 0.00000 0.00010 0.00002
|
|
41 6D+1 0.00000 0.00021 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00021 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44
|
|
41 6D+1 0.00004
|
|
42 6D-1 0.00000 0.00004
|
|
43 6D+2 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 F 1S 1.00331
|
|
2 2S -0.12855 0.29434
|
|
3 3S 0.00640 0.08803 0.02850
|
|
4 4S -0.07988 0.20028 0.06110 0.15218
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.14596
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.01093 0.02345 0.00912 0.05642 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.17814
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.00907 0.02500 0.01020 0.06679 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.13451
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.01042 0.02495 0.00902 0.04594 0.00000
|
|
14 8D 0 -0.00020 0.00046 0.00008 -0.00073 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00136
|
|
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 -0.00091 0.00096 0.00011 -0.00217 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00485
|
|
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 0.00029 -0.00034 -0.00007 0.00030 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00105
|
|
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 -0.00949 0.02463 0.00623 -0.00572 0.00000
|
|
32 2S -0.00052 0.00288 -0.00065 -0.02716 0.00000
|
|
33 3S -0.00068 0.00042 -0.00005 -0.00255 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00422
|
|
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 4PZ -0.00179 0.00596 0.00169 0.00161 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.01227
|
|
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5PZ -0.00141 0.00416 0.00111 -0.00009 0.00000
|
|
40 6D 0 -0.00036 0.00130 0.00037 0.00044 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00250
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.14596
|
|
7 5PZ 0.00000 0.10516
|
|
8 6PX 0.00000 0.00000 0.21742
|
|
9 6PY 0.17814 0.00000 0.00000 0.21742
|
|
10 6PZ 0.00000 0.12902 0.00000 0.00000 0.15836
|
|
11 7PX 0.00000 0.00000 0.16417 0.00000 0.00000
|
|
12 7PY 0.13451 0.00000 0.00000 0.16417 0.00000
|
|
13 7PZ 0.00000 0.07593 0.00000 0.00000 0.09306
|
|
14 8D 0 0.00000 -0.00262 0.00000 0.00000 -0.00323
|
|
15 8D+1 0.00000 0.00000 -0.00166 0.00000 0.00000
|
|
16 8D-1 -0.00136 0.00000 0.00000 -0.00166 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 -0.00713 0.00000 0.00000 -0.00879
|
|
20 9D+1 0.00000 0.00000 -0.00592 0.00000 0.00000
|
|
21 9D-1 -0.00485 0.00000 0.00000 -0.00592 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 0.00134 0.00000 0.00000 0.00165
|
|
25 10F+1 0.00000 0.00000 0.00128 0.00000 0.00000
|
|
26 10F-1 0.00105 0.00000 0.00000 0.00128 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 -0.05543 0.00000 0.00000 -0.06849
|
|
32 2S 0.00000 -0.07411 0.00000 0.00000 -0.09118
|
|
33 3S 0.00000 -0.00719 0.00000 0.00000 -0.00884
|
|
34 4PX 0.00000 0.00000 0.00515 0.00000 0.00000
|
|
35 4PY 0.00422 0.00000 0.00000 0.00515 0.00000
|
|
36 4PZ 0.00000 -0.00579 0.00000 0.00000 -0.00719
|
|
37 5PX 0.00000 0.00000 0.01498 0.00000 0.00000
|
|
38 5PY 0.01227 0.00000 0.00000 0.01498 0.00000
|
|
39 5PZ 0.00000 -0.00713 0.00000 0.00000 -0.00882
|
|
40 6D 0 0.00000 -0.00104 0.00000 0.00000 -0.00129
|
|
41 6D+1 0.00000 0.00000 0.00305 0.00000 0.00000
|
|
42 6D-1 0.00250 0.00000 0.00000 0.00305 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.12396
|
|
12 7PY 0.00000 0.12396
|
|
13 7PZ 0.00000 0.00000 0.05505
|
|
14 8D 0 0.00000 0.00000 -0.00186 0.00007
|
|
15 8D+1 -0.00125 0.00000 0.00000 0.00000 0.00001
|
|
16 8D-1 0.00000 -0.00125 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 -0.00508 0.00019 0.00000
|
|
20 9D+1 -0.00447 0.00000 0.00000 0.00000 0.00005
|
|
21 9D-1 0.00000 -0.00447 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 0.00095 -0.00004 0.00000
|
|
25 10F+1 0.00097 0.00000 0.00000 0.00000 -0.00001
|
|
26 10F-1 0.00000 0.00097 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.00000 0.00000 -0.03900 0.00152 0.00000
|
|
32 2S 0.00000 0.00000 -0.05298 0.00192 0.00000
|
|
33 3S 0.00000 0.00000 -0.00513 0.00019 0.00000
|
|
34 4PX 0.00389 0.00000 0.00000 0.00000 -0.00004
|
|
35 4PY 0.00000 0.00389 0.00000 0.00000 0.00000
|
|
36 4PZ 0.00000 0.00000 -0.00398 0.00017 0.00000
|
|
37 5PX 0.01131 0.00000 0.00000 0.00000 -0.00011
|
|
38 5PY 0.00000 0.01131 0.00000 0.00000 0.00000
|
|
39 5PZ 0.00000 0.00000 -0.00499 0.00020 0.00000
|
|
40 6D 0 0.00000 0.00000 -0.00071 0.00003 0.00000
|
|
41 6D+1 0.00230 0.00000 0.00000 0.00000 -0.00002
|
|
42 6D-1 0.00000 0.00230 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00001
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00051
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00016
|
|
21 9D-1 0.00005 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 -0.00010 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
26 10F-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.00000 0.00000 0.00000 0.00409 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00520 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00051 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 -0.00014
|
|
35 4PY -0.00004 0.00000 0.00000 0.00000 0.00000
|
|
36 4PZ 0.00000 0.00000 0.00000 0.00046 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 -0.00041
|
|
38 5PY -0.00011 0.00000 0.00000 0.00000 0.00000
|
|
39 5PZ 0.00000 0.00000 0.00000 0.00053 0.00000
|
|
40 6D 0 0.00000 0.00000 0.00000 0.00008 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00008
|
|
42 6D-1 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00016
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00002
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
26 10F-1 -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.00000 0.00000 0.00000 -0.00079 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 -0.00099 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 -0.00010 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
35 4PY -0.00014 0.00000 0.00000 0.00000 0.00000
|
|
36 4PZ 0.00000 0.00000 0.00000 -0.00009 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
38 5PY -0.00041 0.00000 0.00000 0.00000 0.00000
|
|
39 5PZ 0.00000 0.00000 0.00000 -0.00010 0.00000
|
|
40 6D 0 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
42 6D-1 -0.00008 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 10F-1 0.00001
|
|
27 10F+2 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 4PY 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 5PY 0.00009 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 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 2 H 1S 0.03395
|
|
32 2S 0.04155 0.05354
|
|
33 3S 0.00405 0.00520 0.00051
|
|
34 4PX 0.00000 0.00000 0.00000 0.00012
|
|
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00012
|
|
36 4PZ 0.00398 0.00457 0.00045 0.00000 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00035 0.00000
|
|
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00035
|
|
39 5PZ 0.00449 0.00541 0.00053 0.00000 0.00000
|
|
40 6D 0 0.00074 0.00083 0.00008 0.00000 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00007 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 4PZ 0.00050
|
|
37 5PX 0.00000 0.00103
|
|
38 5PY 0.00000 0.00000 0.00103
|
|
39 5PZ 0.00054 0.00000 0.00000 0.00060
|
|
40 6D 0 0.00010 0.00000 0.00000 0.00010 0.00002
|
|
41 6D+1 0.00000 0.00021 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00021 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44
|
|
41 6D+1 0.00004
|
|
42 6D-1 0.00000 0.00004
|
|
43 6D+2 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 F 1S 2.00663
|
|
2 2S -0.02599 0.58869
|
|
3 3S 0.00681 0.13238 0.05699
|
|
4 4S -0.02356 0.33166 0.06359 0.30437
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.29193
|
|
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 0.21219
|
|
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 0.05310
|
|
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 0.01022 0.00099 -0.00374 0.00000
|
|
32 2S -0.00006 0.00241 -0.00030 -0.03375 0.00000
|
|
33 3S -0.00007 0.00031 -0.00002 -0.00327 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00034
|
|
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 4PZ -0.00012 0.00366 0.00060 0.00074 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00250
|
|
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5PZ -0.00033 0.00494 0.00090 -0.00010 0.00000
|
|
40 6D 0 -0.00008 0.00089 0.00026 0.00012 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00080
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.29193
|
|
7 5PZ 0.00000 0.21032
|
|
8 6PX 0.00000 0.00000 0.43484
|
|
9 6PY 0.21219 0.00000 0.00000 0.43484
|
|
10 6PZ 0.00000 0.15368 0.00000 0.00000 0.31671
|
|
11 7PX 0.00000 0.00000 0.21041 0.00000 0.00000
|
|
12 7PY 0.05310 0.00000 0.00000 0.21041 0.00000
|
|
13 7PZ 0.00000 0.02997 0.00000 0.00000 0.11927
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.00000 0.00969 0.00000 0.00000 0.05035
|
|
32 2S 0.00000 0.01462 0.00000 0.00000 0.06372
|
|
33 3S 0.00000 0.00040 0.00000 0.00000 0.00210
|
|
34 4PX 0.00000 0.00000 0.00183 0.00000 0.00000
|
|
35 4PY 0.00034 0.00000 0.00000 0.00183 0.00000
|
|
36 4PZ 0.00000 0.00228 0.00000 0.00000 0.00598
|
|
37 5PX 0.00000 0.00000 0.01054 0.00000 0.00000
|
|
38 5PY 0.00250 0.00000 0.00000 0.01054 0.00000
|
|
39 5PZ 0.00000 0.00157 0.00000 0.00000 0.00400
|
|
40 6D 0 0.00000 0.00053 0.00000 0.00000 0.00054
|
|
41 6D+1 0.00000 0.00000 0.00229 0.00000 0.00000
|
|
42 6D-1 0.00080 0.00000 0.00000 0.00229 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.24792
|
|
12 7PY 0.00000 0.24792
|
|
13 7PZ 0.00000 0.00000 0.11010
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00014
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00019 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.00000 0.00000 0.03822 0.00028 0.00000
|
|
32 2S 0.00000 0.00000 0.06664 0.00014 0.00000
|
|
33 3S 0.00000 0.00000 0.00347 0.00000 0.00000
|
|
34 4PX 0.00181 0.00000 0.00000 0.00000 0.00001
|
|
35 4PY 0.00000 0.00181 0.00000 0.00000 0.00000
|
|
36 4PZ 0.00000 0.00000 0.00066 0.00006 0.00000
|
|
37 5PX 0.01343 0.00000 0.00000 0.00000 0.00002
|
|
38 5PY 0.00000 0.01343 0.00000 0.00000 0.00000
|
|
39 5PZ 0.00000 0.00000 -0.00026 0.00000 0.00000
|
|
40 6D 0 0.00000 0.00000 -0.00013 0.00001 0.00000
|
|
41 6D+1 0.00101 0.00000 0.00000 0.00000 0.00001
|
|
42 6D-1 0.00000 0.00101 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00003
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00101
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00032
|
|
21 9D-1 0.00005 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.00000 0.00000 0.00000 0.00351 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00196 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
35 4PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
36 4PZ 0.00000 0.00000 0.00000 0.00024 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00030
|
|
38 5PY 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
39 5PZ 0.00000 0.00000 0.00000 -0.00009 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 0.00007
|
|
42 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00032
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00004
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.00000 0.00000 0.00000 0.00027 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
35 4PY 0.00010 0.00000 0.00000 0.00000 0.00000
|
|
36 4PZ 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
38 5PY 0.00030 0.00000 0.00000 0.00000 0.00000
|
|
39 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
42 6D-1 0.00007 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 10F-1 0.00002
|
|
27 10F+2 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 4PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 5PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 2 H 1S 0.06791
|
|
32 2S 0.05869 0.10707
|
|
33 3S 0.00302 0.00820 0.00101
|
|
34 4PX 0.00000 0.00000 0.00000 0.00024
|
|
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00024
|
|
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00044 0.00000
|
|
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00044
|
|
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 4PZ 0.00100
|
|
37 5PX 0.00000 0.00206
|
|
38 5PY 0.00000 0.00000 0.00206
|
|
39 5PZ 0.00066 0.00000 0.00000 0.00120
|
|
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44
|
|
41 6D+1 0.00009
|
|
42 6D-1 0.00000 0.00009
|
|
43 6D+2 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 F 1S 1.96297 0.98149 0.98149 0.00000
|
|
2 2S 1.04918 0.52459 0.52459 0.00000
|
|
3 3S 0.26220 0.13110 0.13110 0.00000
|
|
4 4S 0.63605 0.31803 0.31803 0.00000
|
|
5 5PX 0.56086 0.28043 0.28043 0.00000
|
|
6 5PY 0.56086 0.28043 0.28043 0.00000
|
|
7 5PZ 0.42306 0.21153 0.21153 0.00000
|
|
8 6PX 0.87210 0.43605 0.43605 0.00000
|
|
9 6PY 0.87210 0.43605 0.43605 0.00000
|
|
10 6PZ 0.71635 0.35818 0.35818 0.00000
|
|
11 7PX 0.52768 0.26384 0.26384 0.00000
|
|
12 7PY 0.52768 0.26384 0.26384 0.00000
|
|
13 7PZ 0.36794 0.18397 0.18397 0.00000
|
|
14 8D 0 0.00082 0.00041 0.00041 0.00000
|
|
15 8D+1 0.00010 0.00005 0.00005 0.00000
|
|
16 8D-1 0.00010 0.00005 0.00005 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00684 0.00342 0.00342 0.00000
|
|
20 9D+1 0.00085 0.00042 0.00042 0.00000
|
|
21 9D-1 0.00085 0.00042 0.00042 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00037 0.00019 0.00019 0.00000
|
|
25 10F+1 0.00005 0.00003 0.00003 0.00000
|
|
26 10F-1 0.00005 0.00003 0.00003 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.23918 0.11959 0.11959 0.00000
|
|
32 2S 0.28939 0.14469 0.14469 0.00000
|
|
33 3S 0.01520 0.00760 0.00760 0.00000
|
|
34 4PX 0.00479 0.00239 0.00239 0.00000
|
|
35 4PY 0.00479 0.00239 0.00239 0.00000
|
|
36 4PZ 0.01579 0.00789 0.00789 0.00000
|
|
37 5PX 0.02930 0.01465 0.01465 0.00000
|
|
38 5PY 0.02930 0.01465 0.01465 0.00000
|
|
39 5PZ 0.01247 0.00623 0.00623 0.00000
|
|
40 6D 0 0.00218 0.00109 0.00109 0.00000
|
|
41 6D+1 0.00427 0.00214 0.00214 0.00000
|
|
42 6D-1 0.00427 0.00214 0.00214 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 F 9.024083 0.325000
|
|
2 H 0.325000 0.325917
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 F 0.000000 0.000000
|
|
2 H 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 F -0.349083 0.000000
|
|
2 H 0.349083 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 F 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 13.5248
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -1.9458 Tot= 1.9458
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -5.5483 YY= -5.5483 ZZ= -3.4403
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.7027 YY= -0.7027 ZZ= 1.4053
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.9848 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.1497 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.1497 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -3.2865 YYYY= -3.2865 ZZZZ= -2.8301 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -1.0955 XXZZ= -1.2914 YYZZ= -1.2914
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 5.179785525706D+00 E-N=-2.506452497540D+02 KE= 1.000200921245D+02
|
|
Symmetry A1 KE= 8.743268703859D+01
|
|
Symmetry A2 KE= 1.515652150734D-51
|
|
Symmetry B1 KE= 6.293702542959D+00
|
|
Symmetry B2 KE= 6.293702542959D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -26.286343 37.241826
|
|
2 O -1.593432 3.751594
|
|
3 O -0.759372 2.722924
|
|
4 O -0.642976 3.146851
|
|
5 O -0.642976 3.146851
|
|
6 V 0.142590 0.657598
|
|
7 V 0.560409 1.588771
|
|
8 V 0.817676 1.548972
|
|
9 V 0.851017 1.635334
|
|
10 V 0.851017 1.635334
|
|
11 V 0.989923 1.850545
|
|
12 V 0.989923 1.850545
|
|
13 V 1.440927 3.435289
|
|
14 V 1.552167 2.768727
|
|
15 V 2.229696 2.918897
|
|
16 V 2.229696 2.918897
|
|
17 V 2.287924 3.250653
|
|
18 V 2.532114 3.320170
|
|
19 V 2.532114 3.320170
|
|
20 V 3.204768 4.472195
|
|
21 V 3.540835 3.921610
|
|
22 V 3.540835 3.921610
|
|
23 V 3.853148 4.546524
|
|
24 V 3.853148 4.546524
|
|
25 V 4.234928 5.895916
|
|
26 V 4.294749 6.022613
|
|
27 V 4.294749 6.022613
|
|
28 V 5.109641 8.106548
|
|
29 V 5.350715 10.938864
|
|
30 V 5.350715 10.938864
|
|
31 V 6.253999 11.195361
|
|
32 V 7.410689 8.626500
|
|
33 V 7.410689 8.626500
|
|
34 V 7.596304 8.863612
|
|
35 V 7.596304 8.863612
|
|
36 V 8.430736 10.449669
|
|
37 V 8.430736 10.449669
|
|
38 V 8.496958 14.013808
|
|
39 V 8.908621 12.444870
|
|
40 V 8.908621 12.444870
|
|
41 V 9.330421 12.315393
|
|
42 V 9.330421 12.315393
|
|
43 V 9.685849 13.028902
|
|
44 V 12.452481 32.741255
|
|
Total kinetic energy from orbitals= 1.000200921245D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 F(19) 0.00000 0.00000 0.00000 0.00000
|
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Wed Mar 27 03:48:34 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\F1H1\LOOS\27-Mar-2019\0\\
|
|
#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\F\H,1,0.91945793\\Versi
|
|
on=ES64L-G09RevD.01\State=1-SG\HF=-100.0578909\MP2=-100.3297837\MP3=-1
|
|
00.3299449\PUHF=-100.0578909\PMP2-0=-100.3297837\MP4SDQ=-100.332429\CC
|
|
SD=-100.331973\CCSD(T)=-100.3383508\RMSD=5.137e-09\PG=C*V [C*(H1F1)]\\
|
|
@
|
|
|
|
|
|
IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS.
|
|
WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE,
|
|
YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS.
|
|
SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS
|
|
TO THE CONVINCED.
|
|
|
|
-- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA
|
|
CHILDREN OF DUNE BY FRANK HERBERT
|
|
Job cpu time: 0 days 0 hours 0 minutes 33.2 seconds.
|
|
File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Mar 27 03:48:34 2019.
|