2797 lines
177 KiB
Plaintext
2797 lines
177 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=CH4.inp
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Output=CH4.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-101175.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 101176.
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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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4-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) aug-cc-pVDZ 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=16,7=10,11=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 Thu Apr 4 18:24:08 2019, MaxMem= 13421772800 cpu: 2.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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C
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H 1 RCH
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H 1 RCH 2 109.47122
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H 1 RCH 2 109.47122 3 109.47122 1
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H 1 RCH 2 109.47122 3 109.47122 -1
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Variables:
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RCH 1.09185
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5 tetrahedral angles replaced.
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NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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5 tetrahedral angles replaced.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3 4 5
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IAtWgt= 12 1 1 1 1
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AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250
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NucSpn= 0 1 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
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AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Thu Apr 4 18:24:08 2019, MaxMem= 13421772800 cpu: 1.2
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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 6 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 1.091854
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3 1 0 1.029410 0.000000 -0.363951
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4 1 0 -0.514705 0.891495 -0.363951
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5 1 0 -0.514705 -0.891495 -0.363951
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4 5
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1 C 0.000000
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2 H 1.091854 0.000000
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3 H 1.091854 1.782990 0.000000
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4 H 1.091854 1.782990 1.782990 0.000000
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5 H 1.091854 1.782990 1.782990 1.782990 0.000000
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Stoichiometry CH4
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Framework group TD[O(C),4C3(H)]
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Deg. of freedom 1
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Full point group TD NOp 24
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Largest Abelian subgroup D2 NOp 4
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Largest concise Abelian subgroup D2 NOp 4
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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 6 0 0.000000 0.000000 0.000000
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2 1 0 0.630382 0.630382 0.630382
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3 1 0 -0.630382 -0.630382 0.630382
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4 1 0 0.630382 -0.630382 -0.630382
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5 1 0 -0.630382 0.630382 -0.630382
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---------------------------------------------------------------------
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Rotational constants (GHZ): 157.7371648 157.7371648 157.7371648
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Leave Link 202 at Thu Apr 4 18:24:08 2019, MaxMem= 13421772800 cpu: 0.4
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 2 primitive shells out of 53 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.6665000000D+04 0.6935163173D-03
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0.1000000000D+04 0.5341502433D-02
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0.2280000000D+03 0.2713667141D-01
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0.6471000000D+02 0.1019923853D+00
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0.2106000000D+02 0.2755086365D+00
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0.7495000000D+01 0.4510864331D+00
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0.2797000000D+01 0.2875657448D+00
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Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.6665000000D+04 0.7733547404D-05
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0.2280000000D+03 0.2780721367D-03
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0.6471000000D+02 -0.2578756542D-02
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0.2106000000D+02 -0.8950876838D-02
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0.7495000000D+01 -0.1060588547D+00
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0.2797000000D+01 -0.1315176856D+00
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0.5215000000D+00 0.1099486598D+01
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Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.1596000000D+00 0.1000000000D+01
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Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.4690000000D-01 0.1000000000D+01
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Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
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0.9439000000D+01 0.5697925159D-01
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0.2002000000D+01 0.3132072115D+00
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0.5456000000D+00 0.7603767417D+00
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Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
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0.1517000000D+00 0.1000000000D+01
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Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
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0.4041000000D-01 0.1000000000D+01
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Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
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0.5500000000D+00 0.1000000000D+01
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Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000
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0.1510000000D+00 0.1000000000D+01
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Atom H2 Shell 10 S 3 bf 24 - 24 1.191249925884 1.191249925884 1.191249925884
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H2 Shell 11 S 1 bf 25 - 25 1.191249925884 1.191249925884 1.191249925884
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0.1220000000D+00 0.1000000000D+01
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Atom H2 Shell 12 S 1 bf 26 - 26 1.191249925884 1.191249925884 1.191249925884
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0.2974000000D-01 0.1000000000D+01
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Atom H2 Shell 13 P 1 bf 27 - 29 1.191249925884 1.191249925884 1.191249925884
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0.7270000000D+00 0.1000000000D+01
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Atom H2 Shell 14 P 1 bf 30 - 32 1.191249925884 1.191249925884 1.191249925884
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0.1410000000D+00 0.1000000000D+01
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Atom H3 Shell 15 S 3 bf 33 - 33 -1.191249925884 -1.191249925884 1.191249925884
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H3 Shell 16 S 1 bf 34 - 34 -1.191249925884 -1.191249925884 1.191249925884
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0.1220000000D+00 0.1000000000D+01
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Atom H3 Shell 17 S 1 bf 35 - 35 -1.191249925884 -1.191249925884 1.191249925884
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0.2974000000D-01 0.1000000000D+01
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Atom H3 Shell 18 P 1 bf 36 - 38 -1.191249925884 -1.191249925884 1.191249925884
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0.7270000000D+00 0.1000000000D+01
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Atom H3 Shell 19 P 1 bf 39 - 41 -1.191249925884 -1.191249925884 1.191249925884
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0.1410000000D+00 0.1000000000D+01
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Atom H4 Shell 20 S 3 bf 42 - 42 1.191249925884 -1.191249925884 -1.191249925884
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H4 Shell 21 S 1 bf 43 - 43 1.191249925884 -1.191249925884 -1.191249925884
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0.1220000000D+00 0.1000000000D+01
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Atom H4 Shell 22 S 1 bf 44 - 44 1.191249925884 -1.191249925884 -1.191249925884
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0.2974000000D-01 0.1000000000D+01
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Atom H4 Shell 23 P 1 bf 45 - 47 1.191249925884 -1.191249925884 -1.191249925884
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0.7270000000D+00 0.1000000000D+01
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Atom H4 Shell 24 P 1 bf 48 - 50 1.191249925884 -1.191249925884 -1.191249925884
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0.1410000000D+00 0.1000000000D+01
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Atom H5 Shell 25 S 3 bf 51 - 51 -1.191249925884 1.191249925884 -1.191249925884
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H5 Shell 26 S 1 bf 52 - 52 -1.191249925884 1.191249925884 -1.191249925884
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0.1220000000D+00 0.1000000000D+01
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Atom H5 Shell 27 S 1 bf 53 - 53 -1.191249925884 1.191249925884 -1.191249925884
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0.2974000000D-01 0.1000000000D+01
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Atom H5 Shell 28 P 1 bf 54 - 56 -1.191249925884 1.191249925884 -1.191249925884
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0.7270000000D+00 0.1000000000D+01
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Atom H5 Shell 29 P 1 bf 57 - 59 -1.191249925884 1.191249925884 -1.191249925884
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0.1410000000D+00 0.1000000000D+01
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There are 19 symmetry adapted cartesian basis functions of A symmetry.
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There are 14 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 14 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 14 symmetry adapted cartesian basis functions of B3 symmetry.
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There are 17 symmetry adapted basis functions of A symmetry.
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There are 14 symmetry adapted basis functions of B1 symmetry.
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There are 14 symmetry adapted basis functions of B2 symmetry.
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There are 14 symmetry adapted basis functions of B3 symmetry.
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59 basis functions, 87 primitive gaussians, 61 cartesian basis functions
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5 alpha electrons 5 beta electrons
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nuclear repulsion energy 13.4125731779 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= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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|
Two-electron integral symmetry is turned on.
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Leave Link 301 at Thu Apr 4 18:24:08 2019, MaxMem= 13421772800 cpu: 1.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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|
One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
|
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NBasis= 59 RedAO= T EigKep= 4.60D-04 NBF= 17 14 14 14
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NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 17 14 14 14
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Leave Link 302 at Thu Apr 4 18:24:09 2019, MaxMem= 13421772800 cpu: 3.6
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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 Thu Apr 4 18:24:09 2019, MaxMem= 13421772800 cpu: 0.8
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
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ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
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|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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.
|
||
|
Harris En= -40.3716685165543
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JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (A1) (A1) (T2) (T2) (T2)
|
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Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2)
|
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(T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1)
|
||
|
(A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2)
|
||
|
(T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1)
|
||
|
(T1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E)
|
||
|
(A1) (T2) (T2) (T2)
|
||
|
The electronic state of the initial guess is 1-A1.
|
||
|
Leave Link 401 at Thu Apr 4 18:24:09 2019, MaxMem= 13421772800 cpu: 4.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
|
Restricted open shell SCF:
|
||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||
|
Integral symmetry usage will be decided dynamically.
|
||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2453499.
|
||
|
IVT= 32497 IEndB= 32497 NGot= 13421772800 MDV= 13420949701
|
||
|
LenX= 13420949701 LenY= 13420945539
|
||
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||
|
Requested convergence on MAX density matrix=1.00D-06.
|
||
|
Requested convergence on energy=1.00D-06.
|
||
|
No special actions if energy rises.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -40.0762921007766
|
||
|
DIIS: error= 5.21D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -40.0762921007766 IErMin= 1 ErrMin= 5.21D-02
|
||
|
ErrMax= 5.21D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-01 BMatP= 1.25D-01
|
||
|
IDIUse=3 WtCom= 4.79D-01 WtEn= 5.21D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.519 Goal= None Shift= 0.000
|
||
|
GapD= 0.519 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||
|
RMSDP=9.15D-03 MaxDP=1.34D-01 OVMax= 1.45D-01
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -40.1801335767956 Delta-E= -0.103841476019 Rises=F Damp=F
|
||
|
DIIS: error= 2.30D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -40.1801335767956 IErMin= 2 ErrMin= 2.30D-02
|
||
|
ErrMax= 2.30D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-02 BMatP= 1.25D-01
|
||
|
IDIUse=3 WtCom= 7.70D-01 WtEn= 2.30D-01
|
||
|
Coeff-Com: 0.266D+00 0.734D+00
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: 0.205D+00 0.795D+00
|
||
|
Gap= 0.591 Goal= None Shift= 0.000
|
||
|
RMSDP=1.76D-03 MaxDP=3.45D-02 DE=-1.04D-01 OVMax= 4.43D-02
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -40.1992343403468 Delta-E= -0.019100763551 Rises=F Damp=F
|
||
|
DIIS: error= 2.24D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -40.1992343403468 IErMin= 3 ErrMin= 2.24D-03
|
||
|
ErrMax= 2.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-04 BMatP= 1.98D-02
|
||
|
IDIUse=3 WtCom= 9.78D-01 WtEn= 2.24D-02
|
||
|
Coeff-Com: -0.371D-01 0.219D-01 0.102D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.363D-01 0.214D-01 0.101D+01
|
||
|
Gap= 0.580 Goal= None Shift= 0.000
|
||
|
RMSDP=2.78D-04 MaxDP=4.89D-03 DE=-1.91D-02 OVMax= 6.51D-03
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -40.1996046406022 Delta-E= -0.000370300255 Rises=F Damp=F
|
||
|
DIIS: error= 4.92D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -40.1996046406022 IErMin= 4 ErrMin= 4.92D-04
|
||
|
ErrMax= 4.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-06 BMatP= 2.80D-04
|
||
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.92D-03
|
||
|
Coeff-Com: 0.115D-01-0.219D-01-0.405D+00 0.142D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.114D-01-0.218D-01-0.403D+00 0.141D+01
|
||
|
Gap= 0.580 Goal= None Shift= 0.000
|
||
|
RMSDP=5.11D-05 MaxDP=5.69D-04 DE=-3.70D-04 OVMax= 1.64D-03
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -40.1996167425889 Delta-E= -0.000012101987 Rises=F Damp=F
|
||
|
DIIS: error= 2.87D-05 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -40.1996167425889 IErMin= 5 ErrMin= 2.87D-05
|
||
|
ErrMax= 2.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-08 BMatP= 4.41D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.214D-02 0.429D-02 0.815D-01-0.333D+00 0.125D+01
|
||
|
Coeff: -0.214D-02 0.429D-02 0.815D-01-0.333D+00 0.125D+01
|
||
|
Gap= 0.580 Goal= None Shift= 0.000
|
||
|
RMSDP=5.97D-06 MaxDP=7.75D-05 DE=-1.21D-05 OVMax= 1.32D-04
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -40.1996168163879 Delta-E= -0.000000073799 Rises=F Damp=F
|
||
|
DIIS: error= 1.47D-06 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -40.1996168163879 IErMin= 6 ErrMin= 1.47D-06
|
||
|
ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 2.94D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.238D-03-0.446D-03-0.901D-02 0.377D-01-0.165D+00 0.114D+01
|
||
|
Coeff: 0.238D-03-0.446D-03-0.901D-02 0.377D-01-0.165D+00 0.114D+01
|
||
|
Gap= 0.580 Goal= None Shift= 0.000
|
||
|
RMSDP=1.68D-06 MaxDP=2.19D-05 DE=-7.38D-08 OVMax= 6.55D-06
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -40.1996168166433 Delta-E= -0.000000000255 Rises=F Damp=F
|
||
|
DIIS: error= 1.83D-07 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -40.1996168166433 IErMin= 7 ErrMin= 1.83D-07
|
||
|
ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-12 BMatP= 1.06D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.464D-06-0.871D-05-0.455D-04 0.179D-03-0.785D-03-0.131D+00
|
||
|
Coeff-Com: 0.113D+01
|
||
|
Coeff: 0.464D-06-0.871D-05-0.455D-04 0.179D-03-0.785D-03-0.131D+00
|
||
|
Coeff: 0.113D+01
|
||
|
Gap= 0.580 Goal= None Shift= 0.000
|
||
|
RMSDP=2.30D-07 MaxDP=2.90D-06 DE=-2.55D-10 OVMax= 9.59D-07
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -40.1996168166476 Delta-E= -0.000000000004 Rises=F Damp=F
|
||
|
DIIS: error= 1.64D-08 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -40.1996168166476 IErMin= 8 ErrMin= 1.64D-08
|
||
|
ErrMax= 1.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-15 BMatP= 1.72D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.257D-07 0.974D-06 0.510D-05-0.271D-04 0.226D-03 0.168D-01
|
||
|
Coeff-Com: -0.165D+00 0.115D+01
|
||
|
Coeff: 0.257D-07 0.974D-06 0.510D-05-0.271D-04 0.226D-03 0.168D-01
|
||
|
Coeff: -0.165D+00 0.115D+01
|
||
|
Gap= 0.580 Goal= None Shift= 0.000
|
||
|
RMSDP=6.38D-09 MaxDP=5.56D-08 DE=-4.36D-12 OVMax= 2.86D-08
|
||
|
|
||
|
SCF Done: E(ROHF) = -40.1996168166 A.U. after 8 cycles
|
||
|
NFock= 8 Conv=0.64D-08 -V/T= 2.0024
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 4.010502534002D+01 PE=-1.197515769392D+02 EE= 2.603436160464D+01
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Thu Apr 4 18:24:09 2019, MaxMem= 13421772800 cpu: 10.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 24 NOp2=4 NOpUse= 24 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= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
Largest valence mixing into a core orbital is 1.04D-04
|
||
|
Largest core mixing into a valence orbital is 3.24D-05
|
||
|
Largest valence mixing into a core orbital is 1.04D-04
|
||
|
Largest core mixing into a valence orbital is 3.24D-05
|
||
|
Range of M.O.s used for correlation: 2 59
|
||
|
NBasis= 59 NAE= 5 NBE= 5 NFC= 1 NFV= 0
|
||
|
NROrb= 58 NOA= 4 NOB= 4 NVA= 54 NVB= 54
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.19023770D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.19023770D+02
|
||
|
|
||
|
Singles contribution to E2= -0.4142900049D-16
|
||
|
Leave Link 801 at Thu Apr 4 18:24:10 2019, MaxMem= 13421772800 cpu: 4.4
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 4 MOrb= 4 LenV= 13421532384
|
||
|
LASXX= 91455 LTotXX= 91455 LenRXX= 188173
|
||
|
LTotAB= 96718 MaxLAS= 183976 LenRXY= 0
|
||
|
NonZer= 279628 LenScr= 786432 LnRSAI= 183976
|
||
|
LnScr1= 720896 LExtra= 0 Total= 1879477
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 24
|
||
|
JobTyp=1 Pass 1: I= 1 to 4.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 4 MOrb= 4 LenV= 13421532384
|
||
|
LASXX= 91455 LTotXX= 91455 LenRXX= 175401
|
||
|
LTotAB= 83946 MaxLAS= 183976 LenRXY= 0
|
||
|
NonZer= 266856 LenScr= 786432 LnRSAI= 183976
|
||
|
LnScr1= 720896 LExtra= 0 Total= 1866705
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 24
|
||
|
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 = 0.5809942179D-02 E2= -0.1593332812D-01
|
||
|
alpha-beta T2 = 0.4578542653D-01 E2= -0.1361399827D+00
|
||
|
beta-beta T2 = 0.5809942179D-02 E2= -0.1593332812D-01
|
||
|
ANorm= 0.1028302150D+01
|
||
|
E2 = -0.1680066390D+00 EUMP2 = -0.40367623455600D+02
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.40199616817D+02 E(PMP2)= -0.40367623456D+02
|
||
|
Leave Link 804 at Thu Apr 4 18:24:10 2019, MaxMem= 13421772800 cpu: 4.9
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 13421772800.
|
||
|
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=2394068.
|
||
|
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= 1770 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)= 0.23411181D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 2.6009626D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1650859951
|
||
|
E3= -0.20438866D-01 EROMP3= -0.40388062321D+02
|
||
|
E4(SDQ)= -0.26495036D-02 ROMP4(SDQ)= -0.40390711825D+02
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.16503432 E(Corr)= -40.364651141
|
||
|
NORM(A)= 0.10272193D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 1.9351957D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1684364769
|
||
|
DE(Corr)= -0.18513709 E(CORR)= -40.384753906 Delta=-2.01D-02
|
||
|
NORM(A)= 0.10283510D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 1.7030650D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1824582001
|
||
|
DE(Corr)= -0.18589526 E(CORR)= -40.385512072 Delta=-7.58D-04
|
||
|
NORM(A)= 0.10339262D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 6.9458084D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1932210740
|
||
|
DE(Corr)= -0.18917488 E(CORR)= -40.388791695 Delta=-3.28D-03
|
||
|
NORM(A)= 0.10391276D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 1.3650208D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1918451561
|
||
|
DE(Corr)= -0.19182214 E(CORR)= -40.391438953 Delta=-2.65D-03
|
||
|
NORM(A)= 0.10384609D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 3.2880969D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.1913987628
|
||
|
DE(Corr)= -0.19150331 E(CORR)= -40.391120131 Delta= 3.19D-04
|
||
|
NORM(A)= 0.10382411D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 2.1254114D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.1914019876
|
||
|
DE(Corr)= -0.19140017 E(CORR)= -40.391016987 Delta= 1.03D-04
|
||
|
NORM(A)= 0.10382430D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 4.8344061D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1914009349
|
||
|
DE(Corr)= -0.19140139 E(CORR)= -40.391018209 Delta=-1.22D-06
|
||
|
NORM(A)= 0.10382421D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 1.1949440D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1914009044
|
||
|
DE(Corr)= -0.19140087 E(CORR)= -40.391017690 Delta= 5.19D-07
|
||
|
NORM(A)= 0.10382421D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 3.5327922D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.1914009022
|
||
|
DE(Corr)= -0.19140090 E(CORR)= -40.391017721 Delta=-3.01D-08
|
||
|
NORM(A)= 0.10382421D+01
|
||
|
CI/CC converged in 10 iterations to DelEn=-3.01D-08 Conv= 1.00D-07 ErrA1= 3.53D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 2.06D-02
|
||
|
Time for triples= 2993.25 seconds.
|
||
|
T4(CCSD)= -0.46167363D-02
|
||
|
T5(CCSD)= 0.10896391D-03
|
||
|
CCSD(T)= -0.40395525493D+02
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Thu Apr 4 18:26:28 2019, MaxMem= 13421772800 cpu: 3196.5
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (A1) (A1) (T2) (T2) (T2)
|
||
|
Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2)
|
||
|
(T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1)
|
||
|
(A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2)
|
||
|
(T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1)
|
||
|
(T1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E)
|
||
|
(A1) (T2) (T2) (T2)
|
||
|
The electronic state is 1-A1.
|
||
|
Alpha occ. eigenvalues -- -11.21670 -0.94255 -0.54322 -0.54322 -0.54322
|
||
|
Alpha virt. eigenvalues -- 0.03697 0.06372 0.06372 0.06372 0.14615
|
||
|
Alpha virt. eigenvalues -- 0.14615 0.14615 0.17426 0.30003 0.30003
|
||
|
Alpha virt. eigenvalues -- 0.30003 0.30617 0.30617 0.41772 0.44016
|
||
|
Alpha virt. eigenvalues -- 0.44016 0.44016 0.52242 0.52242 0.52242
|
||
|
Alpha virt. eigenvalues -- 0.56743 0.60722 0.60722 0.60722 0.66711
|
||
|
Alpha virt. eigenvalues -- 0.66711 0.66711 0.73355 0.73355 0.98623
|
||
|
Alpha virt. eigenvalues -- 0.98623 0.98623 1.12279 1.34483 1.34483
|
||
|
Alpha virt. eigenvalues -- 1.34483 1.74040 1.74040 1.88901 1.88901
|
||
|
Alpha virt. eigenvalues -- 1.88901 1.98568 2.20795 2.20795 2.20795
|
||
|
Alpha virt. eigenvalues -- 2.28794 2.28794 2.28794 2.63095 2.63095
|
||
|
Alpha virt. eigenvalues -- 2.82285 2.92309 2.92309 2.92309
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1)--O (A1)--O (T2)--O (T2)--O (T2)--O
|
||
|
Eigenvalues -- -11.21670 -0.94255 -0.54322 -0.54322 -0.54322
|
||
|
1 1 C 1S 0.99757 -0.18675 0.00000 0.00000 0.00000
|
||
|
2 2S 0.02078 0.37247 0.00000 0.00000 0.00000
|
||
|
3 3S -0.02963 0.13190 0.00000 0.00000 0.00000
|
||
|
4 4S -0.00866 0.00158 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.42598 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.42598 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.42598
|
||
|
8 6PX 0.00000 0.00000 0.10993 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.10993 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.10993
|
||
|
11 7PX 0.00000 0.00000 -0.01265 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 -0.01265 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.01265
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.02758 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.02758 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 0.02758
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 -0.02790 0.00000
|
||
|
21 9D-1 0.00000 0.00000 -0.02790 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 -0.02790
|
||
|
24 2 H 1S 0.00042 0.18711 0.22856 0.22856 0.22856
|
||
|
25 2S 0.00740 0.04713 0.18939 0.18939 0.18939
|
||
|
26 3S 0.00082 0.00087 0.01851 0.01851 0.01851
|
||
|
27 4PX 0.00017 -0.01492 0.00179 -0.01173 -0.01173
|
||
|
28 4PY 0.00017 -0.01492 -0.01173 0.00179 -0.01173
|
||
|
29 4PZ 0.00017 -0.01492 -0.01173 -0.01173 0.00179
|
||
|
30 5PX -0.00130 -0.00916 -0.02383 -0.01793 -0.01793
|
||
|
31 5PY -0.00130 -0.00916 -0.01793 -0.02383 -0.01793
|
||
|
32 5PZ -0.00130 -0.00916 -0.01793 -0.01793 -0.02383
|
||
|
33 3 H 1S 0.00042 0.18711 -0.22856 -0.22856 0.22856
|
||
|
34 2S 0.00740 0.04713 -0.18939 -0.18939 0.18939
|
||
|
35 3S 0.00082 0.00087 -0.01851 -0.01851 0.01851
|
||
|
36 4PX -0.00017 0.01492 0.00179 -0.01173 0.01173
|
||
|
37 4PY -0.00017 0.01492 -0.01173 0.00179 0.01173
|
||
|
38 4PZ 0.00017 -0.01492 0.01173 0.01173 0.00179
|
||
|
39 5PX 0.00130 0.00916 -0.02383 -0.01793 0.01793
|
||
|
40 5PY 0.00130 0.00916 -0.01793 -0.02383 0.01793
|
||
|
41 5PZ -0.00130 -0.00916 0.01793 0.01793 -0.02383
|
||
|
42 4 H 1S 0.00042 0.18711 0.22856 -0.22856 -0.22856
|
||
|
43 2S 0.00740 0.04713 0.18939 -0.18939 -0.18939
|
||
|
44 3S 0.00082 0.00087 0.01851 -0.01851 -0.01851
|
||
|
45 4PX 0.00017 -0.01492 0.00179 0.01173 0.01173
|
||
|
46 4PY -0.00017 0.01492 0.01173 0.00179 -0.01173
|
||
|
47 4PZ -0.00017 0.01492 0.01173 -0.01173 0.00179
|
||
|
48 5PX -0.00130 -0.00916 -0.02383 0.01793 0.01793
|
||
|
49 5PY 0.00130 0.00916 0.01793 -0.02383 -0.01793
|
||
|
50 5PZ 0.00130 0.00916 0.01793 -0.01793 -0.02383
|
||
|
51 5 H 1S 0.00042 0.18711 -0.22856 0.22856 -0.22856
|
||
|
52 2S 0.00740 0.04713 -0.18939 0.18939 -0.18939
|
||
|
53 3S 0.00082 0.00087 -0.01851 0.01851 -0.01851
|
||
|
54 4PX -0.00017 0.01492 0.00179 0.01173 -0.01173
|
||
|
55 4PY 0.00017 -0.01492 0.01173 0.00179 0.01173
|
||
|
56 4PZ -0.00017 0.01492 -0.01173 0.01173 0.00179
|
||
|
57 5PX 0.00130 0.00916 -0.02383 0.01793 -0.01793
|
||
|
58 5PY -0.00130 -0.00916 0.01793 -0.02383 0.01793
|
||
|
59 5PZ 0.00130 0.00916 -0.01793 0.01793 -0.02383
|
||
|
6 7 8 9 10
|
||
|
(A1)--V (T2)--V (T2)--V (T2)--V (T2)--V
|
||
|
Eigenvalues -- 0.03697 0.06372 0.06372 0.06372 0.14615
|
||
|
1 1 C 1S -0.03851 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.02903 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 1.02152 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 3.48101 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 -0.06995 0.00000 -0.08248
|
||
|
6 5PY 0.00000 -0.06995 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 -0.06995 0.00000
|
||
|
8 6PX 0.00000 0.00000 -0.12689 0.00000 1.53029
|
||
|
9 6PY 0.00000 -0.12689 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 -0.12689 0.00000
|
||
|
11 7PX 0.00000 0.00000 -1.50323 0.00000 3.99111
|
||
|
12 7PY 0.00000 -1.50323 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 -1.50323 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 -0.00038 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 -0.00038 0.00000 -0.00977
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 -0.00038 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.03142 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.03142 0.00000 0.33656
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.03142 0.00000
|
||
|
24 2 H 1S 0.00541 -0.01645 -0.01645 -0.01645 -0.07240
|
||
|
25 2S -0.52639 0.00833 0.00833 0.00833 -1.97626
|
||
|
26 3S -0.88111 2.88796 2.88796 2.88796 -3.30706
|
||
|
27 4PX -0.00045 0.00531 -0.00014 0.00531 0.01029
|
||
|
28 4PY -0.00045 -0.00014 0.00531 0.00531 0.00511
|
||
|
29 4PZ -0.00045 0.00531 0.00531 -0.00014 0.00511
|
||
|
30 5PX 0.06123 -0.04013 0.03821 -0.04013 0.14947
|
||
|
31 5PY 0.06123 0.03821 -0.04013 -0.04013 0.28482
|
||
|
32 5PZ 0.06123 -0.04013 -0.04013 0.03821 0.28482
|
||
|
33 3 H 1S 0.00541 0.01645 0.01645 -0.01645 0.07240
|
||
|
34 2S -0.52639 -0.00833 -0.00833 0.00833 1.97626
|
||
|
35 3S -0.88111 -2.88796 -2.88796 2.88796 3.30706
|
||
|
36 4PX 0.00045 0.00531 -0.00014 -0.00531 0.01029
|
||
|
37 4PY 0.00045 -0.00014 0.00531 -0.00531 0.00511
|
||
|
38 4PZ -0.00045 -0.00531 -0.00531 -0.00014 -0.00511
|
||
|
39 5PX -0.06123 -0.04013 0.03821 0.04013 0.14947
|
||
|
40 5PY -0.06123 0.03821 -0.04013 0.04013 0.28482
|
||
|
41 5PZ 0.06123 0.04013 0.04013 0.03821 -0.28482
|
||
|
42 4 H 1S 0.00541 0.01645 -0.01645 0.01645 -0.07240
|
||
|
43 2S -0.52639 -0.00833 0.00833 -0.00833 -1.97626
|
||
|
44 3S -0.88111 -2.88796 2.88796 -2.88796 -3.30706
|
||
|
45 4PX -0.00045 -0.00531 -0.00014 -0.00531 0.01029
|
||
|
46 4PY 0.00045 -0.00014 -0.00531 0.00531 -0.00511
|
||
|
47 4PZ 0.00045 0.00531 -0.00531 -0.00014 -0.00511
|
||
|
48 5PX 0.06123 0.04013 0.03821 0.04013 0.14947
|
||
|
49 5PY -0.06123 0.03821 0.04013 -0.04013 -0.28482
|
||
|
50 5PZ -0.06123 -0.04013 0.04013 0.03821 -0.28482
|
||
|
51 5 H 1S 0.00541 -0.01645 0.01645 0.01645 0.07240
|
||
|
52 2S -0.52639 0.00833 -0.00833 -0.00833 1.97626
|
||
|
53 3S -0.88111 2.88796 -2.88796 -2.88796 3.30706
|
||
|
54 4PX 0.00045 -0.00531 -0.00014 0.00531 0.01029
|
||
|
55 4PY -0.00045 -0.00014 -0.00531 -0.00531 -0.00511
|
||
|
56 4PZ 0.00045 -0.00531 0.00531 -0.00014 0.00511
|
||
|
57 5PX -0.06123 0.04013 0.03821 -0.04013 0.14947
|
||
|
58 5PY 0.06123 0.03821 0.04013 0.04013 -0.28482
|
||
|
59 5PZ -0.06123 0.04013 -0.04013 0.03821 0.28482
|
||
|
11 12 13 14 15
|
||
|
(T2)--V (T2)--V (A1)--V (T2)--V (T2)--V
|
||
|
Eigenvalues -- 0.14615 0.14615 0.17426 0.30003 0.30003
|
||
|
1 1 C 1S 0.00000 0.00000 0.04454 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.28710 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 2.51238 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 8.18413 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY -0.08248 0.00000 0.00000 0.00000 0.27888
|
||
|
7 5PZ 0.00000 -0.08248 0.00000 0.27888 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 1.53029 0.00000 0.00000 0.00000 0.73380
|
||
|
10 6PZ 0.00000 1.53029 0.00000 0.73380 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 3.99111 0.00000 0.00000 0.00000 -1.02591
|
||
|
13 7PZ 0.00000 3.99111 0.00000 -1.02591 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 -0.00977 0.00000 0.00000 0.00000 -0.02999
|
||
|
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 -0.00977 0.00000 -0.02999 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.33656 0.00000 0.00000 0.00000 0.30076
|
||
|
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 0.33656 0.00000 0.30076 0.00000
|
||
|
24 2 H 1S -0.07240 -0.07240 -0.00075 -0.06275 -0.06275
|
||
|
25 2S -1.97626 -1.97626 -1.64232 -1.12199 -1.12199
|
||
|
26 3S -3.30706 -3.30706 -1.19169 1.45007 1.45007
|
||
|
27 4PX 0.00511 0.00511 0.01593 0.00162 0.00162
|
||
|
28 4PY 0.01029 0.00511 0.01593 0.00162 0.00157
|
||
|
29 4PZ 0.00511 0.01029 0.01593 0.00157 0.00162
|
||
|
30 5PX 0.28482 0.28482 0.22885 -0.19337 -0.19337
|
||
|
31 5PY 0.14947 0.28482 0.22885 -0.19337 0.19895
|
||
|
32 5PZ 0.28482 0.14947 0.22885 0.19895 -0.19337
|
||
|
33 3 H 1S 0.07240 -0.07240 -0.00075 -0.06275 0.06275
|
||
|
34 2S 1.97626 -1.97626 -1.64232 -1.12199 1.12199
|
||
|
35 3S 3.30706 -3.30706 -1.19169 1.45007 -1.45007
|
||
|
36 4PX 0.00511 -0.00511 -0.01593 -0.00162 0.00162
|
||
|
37 4PY 0.01029 -0.00511 -0.01593 -0.00162 0.00157
|
||
|
38 4PZ -0.00511 0.01029 0.01593 0.00157 -0.00162
|
||
|
39 5PX 0.28482 -0.28482 -0.22885 0.19337 -0.19337
|
||
|
40 5PY 0.14947 -0.28482 -0.22885 0.19337 0.19895
|
||
|
41 5PZ -0.28482 0.14947 0.22885 0.19895 0.19337
|
||
|
42 4 H 1S 0.07240 0.07240 -0.00075 0.06275 0.06275
|
||
|
43 2S 1.97626 1.97626 -1.64232 1.12199 1.12199
|
||
|
44 3S 3.30706 3.30706 -1.19169 -1.45007 -1.45007
|
||
|
45 4PX -0.00511 -0.00511 0.01593 -0.00162 -0.00162
|
||
|
46 4PY 0.01029 0.00511 -0.01593 0.00162 0.00157
|
||
|
47 4PZ 0.00511 0.01029 -0.01593 0.00157 0.00162
|
||
|
48 5PX -0.28482 -0.28482 0.22885 0.19337 0.19337
|
||
|
49 5PY 0.14947 0.28482 -0.22885 -0.19337 0.19895
|
||
|
50 5PZ 0.28482 0.14947 -0.22885 0.19895 -0.19337
|
||
|
51 5 H 1S -0.07240 0.07240 -0.00075 0.06275 -0.06275
|
||
|
52 2S -1.97626 1.97626 -1.64232 1.12199 -1.12199
|
||
|
53 3S -3.30706 3.30706 -1.19169 -1.45007 1.45007
|
||
|
54 4PX -0.00511 0.00511 -0.01593 0.00162 -0.00162
|
||
|
55 4PY 0.01029 -0.00511 0.01593 -0.00162 0.00157
|
||
|
56 4PZ -0.00511 0.01029 -0.01593 0.00157 -0.00162
|
||
|
57 5PX -0.28482 0.28482 -0.22885 -0.19337 0.19337
|
||
|
58 5PY 0.14947 -0.28482 0.22885 0.19337 0.19895
|
||
|
59 5PZ -0.28482 0.14947 -0.22885 0.19895 0.19337
|
||
|
16 17 18 19 20
|
||
|
(T2)--V (E)--V (E)--V (A1)--V (T2)--V
|
||
|
Eigenvalues -- 0.30003 0.30617 0.30617 0.41772 0.44016
|
||
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.09601 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.14771 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.80948 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 6.84379 0.00000
|
||
|
5 5PX 0.27888 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.11038
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.73380 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 4.77037
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX -1.02591 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 2.91685
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.01356 -0.08729 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.07444
|
||
|
16 8D-1 -0.02999 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 -0.08729 -0.01356 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -0.20429 1.31492 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.95380
|
||
|
21 9D-1 0.30076 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 1.31492 0.20429 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S -0.06275 0.00000 0.00000 -0.05625 0.04875
|
||
|
25 2S -1.12199 0.00000 0.00000 -1.89770 -4.70834
|
||
|
26 3S 1.45007 0.00000 0.00000 -0.65871 -1.68741
|
||
|
27 4PX 0.00157 -0.00606 0.00235 0.01000 0.01654
|
||
|
28 4PY 0.00162 0.00506 0.00407 0.01000 0.00647
|
||
|
29 4PZ 0.00162 0.00100 -0.00642 0.01000 0.01654
|
||
|
30 5PX 0.19895 -0.88140 0.34132 -0.24097 0.87879
|
||
|
31 5PY -0.19337 0.73630 0.59266 -0.24097 0.17716
|
||
|
32 5PZ -0.19337 0.14511 -0.93398 -0.24097 0.87879
|
||
|
33 3 H 1S 0.06275 0.00000 0.00000 -0.05625 -0.04875
|
||
|
34 2S 1.12199 0.00000 0.00000 -1.89770 4.70834
|
||
|
35 3S -1.45007 0.00000 0.00000 -0.65871 1.68741
|
||
|
36 4PX 0.00157 0.00606 -0.00235 -0.01000 0.01654
|
||
|
37 4PY 0.00162 -0.00506 -0.00407 -0.01000 0.00647
|
||
|
38 4PZ -0.00162 0.00100 -0.00642 0.01000 -0.01654
|
||
|
39 5PX 0.19895 0.88140 -0.34132 0.24097 0.87879
|
||
|
40 5PY -0.19337 -0.73630 -0.59266 0.24097 0.17716
|
||
|
41 5PZ 0.19337 0.14511 -0.93398 -0.24097 -0.87879
|
||
|
42 4 H 1S -0.06275 0.00000 0.00000 -0.05625 -0.04875
|
||
|
43 2S -1.12199 0.00000 0.00000 -1.89770 4.70834
|
||
|
44 3S 1.45007 0.00000 0.00000 -0.65871 1.68741
|
||
|
45 4PX 0.00157 -0.00606 0.00235 0.01000 -0.01654
|
||
|
46 4PY -0.00162 -0.00506 -0.00407 -0.01000 0.00647
|
||
|
47 4PZ -0.00162 -0.00100 0.00642 -0.01000 0.01654
|
||
|
48 5PX 0.19895 -0.88140 0.34132 -0.24097 -0.87879
|
||
|
49 5PY 0.19337 -0.73630 -0.59266 0.24097 0.17716
|
||
|
50 5PZ 0.19337 -0.14511 0.93398 0.24097 0.87879
|
||
|
51 5 H 1S 0.06275 0.00000 0.00000 -0.05625 0.04875
|
||
|
52 2S 1.12199 0.00000 0.00000 -1.89770 -4.70834
|
||
|
53 3S -1.45007 0.00000 0.00000 -0.65871 -1.68741
|
||
|
54 4PX 0.00157 0.00606 -0.00235 -0.01000 -0.01654
|
||
|
55 4PY -0.00162 0.00506 0.00407 0.01000 0.00647
|
||
|
56 4PZ 0.00162 -0.00100 0.00642 -0.01000 -0.01654
|
||
|
57 5PX 0.19895 0.88140 -0.34132 0.24097 -0.87879
|
||
|
58 5PY 0.19337 0.73630 0.59266 -0.24097 0.17716
|
||
|
59 5PZ -0.19337 -0.14511 0.93398 0.24097 -0.87879
|
||
|
21 22 23 24 25
|
||
|
(T2)--V (T2)--V (T1)--V (T1)--V (T1)--V
|
||
|
Eigenvalues -- 0.44016 0.44016 0.52242 0.52242 0.52242
|
||
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.11038 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.11038 0.00000 0.00000 0.00000
|
||
|
8 6PX 4.77037 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 4.77037 0.00000 0.00000 0.00000
|
||
|
11 7PX 2.91685 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 2.91685 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 0.07444 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 0.07444 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 0.95380 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 0.95380 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.04875 0.04875 0.00000 0.00000 0.00000
|
||
|
25 2S -4.70834 -4.70834 0.00000 0.00000 0.00000
|
||
|
26 3S -1.68741 -1.68741 0.00000 0.00000 0.00000
|
||
|
27 4PX 0.00647 0.01654 0.00000 -0.01978 -0.01978
|
||
|
28 4PY 0.01654 0.01654 -0.01978 0.01978 0.00000
|
||
|
29 4PZ 0.01654 0.00647 0.01978 0.00000 0.01978
|
||
|
30 5PX 0.17716 0.87879 0.00000 0.82605 0.82605
|
||
|
31 5PY 0.87879 0.87879 0.82605 -0.82605 0.00000
|
||
|
32 5PZ 0.87879 0.17716 -0.82605 0.00000 -0.82605
|
||
|
33 3 H 1S -0.04875 0.04875 0.00000 0.00000 0.00000
|
||
|
34 2S 4.70834 -4.70834 0.00000 0.00000 0.00000
|
||
|
35 3S 1.68741 -1.68741 0.00000 0.00000 0.00000
|
||
|
36 4PX 0.00647 -0.01654 0.00000 0.01978 -0.01978
|
||
|
37 4PY 0.01654 -0.01654 -0.01978 -0.01978 0.00000
|
||
|
38 4PZ -0.01654 0.00647 -0.01978 0.00000 -0.01978
|
||
|
39 5PX 0.17716 -0.87879 0.00000 -0.82605 0.82605
|
||
|
40 5PY 0.87879 -0.87879 0.82605 0.82605 0.00000
|
||
|
41 5PZ -0.87879 0.17716 0.82605 0.00000 0.82605
|
||
|
42 4 H 1S 0.04875 -0.04875 0.00000 0.00000 0.00000
|
||
|
43 2S -4.70834 4.70834 0.00000 0.00000 0.00000
|
||
|
44 3S -1.68741 1.68741 0.00000 0.00000 0.00000
|
||
|
45 4PX 0.00647 -0.01654 0.00000 0.01978 0.01978
|
||
|
46 4PY -0.01654 0.01654 0.01978 0.01978 0.00000
|
||
|
47 4PZ -0.01654 0.00647 -0.01978 0.00000 0.01978
|
||
|
48 5PX 0.17716 -0.87879 0.00000 -0.82605 -0.82605
|
||
|
49 5PY -0.87879 0.87879 -0.82605 -0.82605 0.00000
|
||
|
50 5PZ -0.87879 0.17716 0.82605 0.00000 -0.82605
|
||
|
51 5 H 1S -0.04875 -0.04875 0.00000 0.00000 0.00000
|
||
|
52 2S 4.70834 4.70834 0.00000 0.00000 0.00000
|
||
|
53 3S 1.68741 1.68741 0.00000 0.00000 0.00000
|
||
|
54 4PX 0.00647 0.01654 0.00000 -0.01978 0.01978
|
||
|
55 4PY -0.01654 -0.01654 0.01978 -0.01978 0.00000
|
||
|
56 4PZ 0.01654 0.00647 0.01978 0.00000 -0.01978
|
||
|
57 5PX 0.17716 0.87879 0.00000 0.82605 -0.82605
|
||
|
58 5PY -0.87879 -0.87879 -0.82605 0.82605 0.00000
|
||
|
59 5PZ 0.87879 0.17716 -0.82605 0.00000 0.82605
|
||
|
26 27 28 29 30
|
||
|
(A1)--V (T2)--V (T2)--V (T2)--V (T2)--V
|
||
|
Eigenvalues -- 0.56743 0.60722 0.60722 0.60722 0.66711
|
||
|
1 1 C 1S -0.16476 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.13076 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 11.75518 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 6.32260 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.19589 0.15245
|
||
|
6 5PY 0.00000 0.19589 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.19589 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 3.95609 -6.64470
|
||
|
9 6PY 0.00000 3.95609 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 3.95609 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.91735 0.42052
|
||
|
12 7PY 0.00000 0.91735 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.91735 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.05070 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.05070 0.00905
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.05070 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 -1.55893 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 -1.55893 -2.61234
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 -1.55893 0.00000 0.00000
|
||
|
24 2 H 1S -0.01712 -0.08730 -0.08730 -0.08730 -0.02818
|
||
|
25 2S -3.79664 -2.57200 -2.57200 -2.57200 10.64287
|
||
|
26 3S -0.70919 -0.81311 -0.81311 -0.81311 -0.47016
|
||
|
27 4PX 0.00189 0.00248 0.00248 0.00714 0.03279
|
||
|
28 4PY 0.00189 0.00714 0.00248 0.00248 -0.01453
|
||
|
29 4PZ 0.00189 0.00248 0.00714 0.00248 -0.01453
|
||
|
30 5PX 0.93337 1.29151 1.29151 0.22493 -3.78361
|
||
|
31 5PY 0.93337 0.22493 1.29151 1.29151 -1.80924
|
||
|
32 5PZ 0.93337 1.29151 0.22493 1.29151 -1.80924
|
||
|
33 3 H 1S -0.01712 0.08730 -0.08730 0.08730 0.02818
|
||
|
34 2S -3.79664 2.57200 -2.57200 2.57200 -10.64287
|
||
|
35 3S -0.70919 0.81311 -0.81311 0.81311 0.47016
|
||
|
36 4PX -0.00189 0.00248 -0.00248 0.00714 0.03279
|
||
|
37 4PY -0.00189 0.00714 -0.00248 0.00248 -0.01453
|
||
|
38 4PZ 0.00189 -0.00248 0.00714 -0.00248 0.01453
|
||
|
39 5PX -0.93337 1.29151 -1.29151 0.22493 -3.78361
|
||
|
40 5PY -0.93337 0.22493 -1.29151 1.29151 -1.80924
|
||
|
41 5PZ 0.93337 -1.29151 0.22493 -1.29151 1.80924
|
||
|
42 4 H 1S -0.01712 0.08730 0.08730 -0.08730 -0.02818
|
||
|
43 2S -3.79664 2.57200 2.57200 -2.57200 10.64287
|
||
|
44 3S -0.70919 0.81311 0.81311 -0.81311 -0.47016
|
||
|
45 4PX 0.00189 -0.00248 -0.00248 0.00714 0.03279
|
||
|
46 4PY -0.00189 0.00714 0.00248 -0.00248 0.01453
|
||
|
47 4PZ -0.00189 0.00248 0.00714 -0.00248 0.01453
|
||
|
48 5PX 0.93337 -1.29151 -1.29151 0.22493 -3.78361
|
||
|
49 5PY -0.93337 0.22493 1.29151 -1.29151 1.80924
|
||
|
50 5PZ -0.93337 1.29151 0.22493 -1.29151 1.80924
|
||
|
51 5 H 1S -0.01712 -0.08730 0.08730 0.08730 0.02818
|
||
|
52 2S -3.79664 -2.57200 2.57200 2.57200 -10.64287
|
||
|
53 3S -0.70919 -0.81311 0.81311 0.81311 0.47016
|
||
|
54 4PX -0.00189 -0.00248 0.00248 0.00714 0.03279
|
||
|
55 4PY 0.00189 0.00714 -0.00248 -0.00248 0.01453
|
||
|
56 4PZ -0.00189 -0.00248 0.00714 0.00248 -0.01453
|
||
|
57 5PX -0.93337 -1.29151 1.29151 0.22493 -3.78361
|
||
|
58 5PY 0.93337 0.22493 -1.29151 -1.29151 1.80924
|
||
|
59 5PZ -0.93337 -1.29151 0.22493 1.29151 -1.80924
|
||
|
31 32 33 34 35
|
||
|
(T2)--V (T2)--V (E)--V (E)--V (T2)--V
|
||
|
Eigenvalues -- 0.66711 0.66711 0.73355 0.73355 0.98623
|
||
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.79450
|
||
|
6 5PY 0.15245 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.15245 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 2.32802
|
||
|
9 6PY -6.64470 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 -6.64470 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.17907
|
||
|
12 7PY 0.42052 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.42052 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 -0.00130 -0.02794 0.00000
|
||
|
15 8D+1 0.00905 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.37323
|
||
|
17 8D+2 0.00000 0.00000 -0.02794 0.00130 0.00000
|
||
|
18 8D-2 0.00000 0.00905 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.18583 3.99093 0.00000
|
||
|
20 9D+1 -2.61234 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 -1.21980
|
||
|
22 9D+2 0.00000 0.00000 3.99093 -0.18583 0.00000
|
||
|
23 9D-2 0.00000 -2.61234 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S -0.02818 -0.02818 0.00000 0.00000 0.27196
|
||
|
25 2S 10.64287 10.64287 0.00000 0.00000 -0.30850
|
||
|
26 3S -0.47016 -0.47016 0.00000 0.00000 0.18345
|
||
|
27 4PX -0.01453 -0.01453 0.00697 -0.00447 0.05111
|
||
|
28 4PY 0.03279 -0.01453 -0.00735 -0.00380 0.14109
|
||
|
29 4PZ -0.01453 0.03279 0.00038 0.00826 0.14109
|
||
|
30 5PX -1.80924 -1.80924 -1.29910 0.83292 -0.67291
|
||
|
31 5PY -3.78361 -1.80924 1.37087 0.70859 0.21295
|
||
|
32 5PZ -1.80924 -3.78361 -0.07178 -1.54151 0.21295
|
||
|
33 3 H 1S 0.02818 -0.02818 0.00000 0.00000 -0.27196
|
||
|
34 2S -10.64287 10.64287 0.00000 0.00000 0.30850
|
||
|
35 3S 0.47016 -0.47016 0.00000 0.00000 -0.18345
|
||
|
36 4PX -0.01453 0.01453 -0.00697 0.00447 0.05111
|
||
|
37 4PY 0.03279 0.01453 0.00735 0.00380 0.14109
|
||
|
38 4PZ 0.01453 0.03279 0.00038 0.00826 -0.14109
|
||
|
39 5PX -1.80924 1.80924 1.29910 -0.83292 -0.67291
|
||
|
40 5PY -3.78361 1.80924 -1.37087 -0.70859 0.21295
|
||
|
41 5PZ 1.80924 -3.78361 -0.07178 -1.54151 -0.21295
|
||
|
42 4 H 1S 0.02818 0.02818 0.00000 0.00000 0.27196
|
||
|
43 2S -10.64287 -10.64287 0.00000 0.00000 -0.30850
|
||
|
44 3S 0.47016 0.47016 0.00000 0.00000 0.18345
|
||
|
45 4PX 0.01453 0.01453 0.00697 -0.00447 0.05111
|
||
|
46 4PY 0.03279 -0.01453 0.00735 0.00380 -0.14109
|
||
|
47 4PZ -0.01453 0.03279 -0.00038 -0.00826 -0.14109
|
||
|
48 5PX 1.80924 1.80924 -1.29910 0.83292 -0.67291
|
||
|
49 5PY -3.78361 -1.80924 -1.37087 -0.70859 -0.21295
|
||
|
50 5PZ -1.80924 -3.78361 0.07178 1.54151 -0.21295
|
||
|
51 5 H 1S -0.02818 0.02818 0.00000 0.00000 -0.27196
|
||
|
52 2S 10.64287 -10.64287 0.00000 0.00000 0.30850
|
||
|
53 3S -0.47016 0.47016 0.00000 0.00000 -0.18345
|
||
|
54 4PX 0.01453 -0.01453 -0.00697 0.00447 0.05111
|
||
|
55 4PY 0.03279 0.01453 -0.00735 -0.00380 -0.14109
|
||
|
56 4PZ 0.01453 0.03279 -0.00038 -0.00826 0.14109
|
||
|
57 5PX 1.80924 -1.80924 1.29910 -0.83292 -0.67291
|
||
|
58 5PY -3.78361 1.80924 1.37087 0.70859 -0.21295
|
||
|
59 5PZ 1.80924 -3.78361 0.07178 1.54151 0.21295
|
||
|
36 37 38 39 40
|
||
|
(T2)--V (T2)--V (A1)--V (T2)--V (T2)--V
|
||
|
Eigenvalues -- 0.98623 0.98623 1.12279 1.34483 1.34483
|
||
|
1 1 C 1S 0.00000 0.00000 0.05925 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.69510 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 2.50253 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 4.76396 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY -0.79450 0.00000 0.00000 -0.63054 0.00000
|
||
|
7 5PZ 0.00000 -0.79450 0.00000 0.00000 -0.63054
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 2.32802 0.00000 0.00000 7.70224 0.00000
|
||
|
10 6PZ 0.00000 2.32802 0.00000 0.00000 7.70224
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.17907 0.00000 0.00000 1.60538 0.00000
|
||
|
13 7PZ 0.00000 0.17907 0.00000 0.00000 1.60538
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.37323 0.00000 0.00000 -0.40565 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 0.37323 0.00000 0.00000 -0.40565
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 -1.21980 0.00000 0.00000 2.27399 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 -1.21980 0.00000 0.00000 2.27399
|
||
|
24 2 H 1S 0.27196 0.27196 0.70151 -0.59942 -0.59942
|
||
|
25 2S -0.30850 -0.30850 -2.00407 -6.30193 -6.30193
|
||
|
26 3S 0.18345 0.18345 -0.43232 -0.82762 -0.82762
|
||
|
27 4PX 0.14109 0.14109 0.10748 -0.01971 -0.01971
|
||
|
28 4PY 0.05111 0.14109 0.10748 0.10727 -0.01971
|
||
|
29 4PZ 0.14109 0.05111 0.10748 -0.01971 0.10727
|
||
|
30 5PX 0.21295 0.21295 -0.01171 1.02370 1.02370
|
||
|
31 5PY -0.67291 0.21295 -0.01171 0.80108 1.02370
|
||
|
32 5PZ 0.21295 -0.67291 -0.01171 1.02370 0.80108
|
||
|
33 3 H 1S -0.27196 0.27196 0.70151 0.59942 -0.59942
|
||
|
34 2S 0.30850 -0.30850 -2.00407 6.30193 -6.30193
|
||
|
35 3S -0.18345 0.18345 -0.43232 0.82762 -0.82762
|
||
|
36 4PX 0.14109 -0.14109 -0.10748 -0.01971 0.01971
|
||
|
37 4PY 0.05111 -0.14109 -0.10748 0.10727 0.01971
|
||
|
38 4PZ -0.14109 0.05111 0.10748 0.01971 0.10727
|
||
|
39 5PX 0.21295 -0.21295 0.01171 1.02370 -1.02370
|
||
|
40 5PY -0.67291 -0.21295 0.01171 0.80108 -1.02370
|
||
|
41 5PZ -0.21295 -0.67291 -0.01171 -1.02370 0.80108
|
||
|
42 4 H 1S -0.27196 -0.27196 0.70151 0.59942 0.59942
|
||
|
43 2S 0.30850 0.30850 -2.00407 6.30193 6.30193
|
||
|
44 3S -0.18345 -0.18345 -0.43232 0.82762 0.82762
|
||
|
45 4PX -0.14109 -0.14109 0.10748 0.01971 0.01971
|
||
|
46 4PY 0.05111 0.14109 -0.10748 0.10727 -0.01971
|
||
|
47 4PZ 0.14109 0.05111 -0.10748 -0.01971 0.10727
|
||
|
48 5PX -0.21295 -0.21295 -0.01171 -1.02370 -1.02370
|
||
|
49 5PY -0.67291 0.21295 0.01171 0.80108 1.02370
|
||
|
50 5PZ 0.21295 -0.67291 0.01171 1.02370 0.80108
|
||
|
51 5 H 1S 0.27196 -0.27196 0.70151 -0.59942 0.59942
|
||
|
52 2S -0.30850 0.30850 -2.00407 -6.30193 6.30193
|
||
|
53 3S 0.18345 -0.18345 -0.43232 -0.82762 0.82762
|
||
|
54 4PX -0.14109 0.14109 -0.10748 0.01971 -0.01971
|
||
|
55 4PY 0.05111 -0.14109 0.10748 0.10727 0.01971
|
||
|
56 4PZ -0.14109 0.05111 -0.10748 0.01971 0.10727
|
||
|
57 5PX -0.21295 0.21295 0.01171 -1.02370 1.02370
|
||
|
58 5PY -0.67291 -0.21295 -0.01171 0.80108 -1.02370
|
||
|
59 5PZ -0.21295 -0.67291 0.01171 -1.02370 0.80108
|
||
|
41 42 43 44 45
|
||
|
(T2)--V (E)--V (E)--V (T1)--V (T1)--V
|
||
|
Eigenvalues -- 1.34483 1.74040 1.74040 1.88901 1.88901
|
||
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5PX -0.63054 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 7.70224 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 1.60538 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 -0.08791 -0.90910 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 -0.40565 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 -0.90910 0.08791 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.29590 3.05999 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 2.27399 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 3.05999 -0.29590 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S -0.59942 0.00000 0.00000 0.00000 0.00000
|
||
|
25 2S -6.30193 0.00000 0.00000 0.00000 0.00000
|
||
|
26 3S -0.82762 0.00000 0.00000 0.00000 0.00000
|
||
|
27 4PX 0.10727 -0.20427 0.14583 0.40892 0.40892
|
||
|
28 4PY -0.01971 0.22842 0.10399 0.00000 -0.40892
|
||
|
29 4PZ -0.01971 -0.02416 -0.24981 -0.40892 0.00000
|
||
|
30 5PX 0.80108 -0.77849 0.55577 -0.34808 -0.34808
|
||
|
31 5PY 1.02370 0.87056 0.39631 0.00000 0.34808
|
||
|
32 5PZ 1.02370 -0.09207 -0.95208 0.34808 0.00000
|
||
|
33 3 H 1S 0.59942 0.00000 0.00000 0.00000 0.00000
|
||
|
34 2S 6.30193 0.00000 0.00000 0.00000 0.00000
|
||
|
35 3S 0.82762 0.00000 0.00000 0.00000 0.00000
|
||
|
36 4PX 0.10727 0.20427 -0.14583 0.40892 -0.40892
|
||
|
37 4PY -0.01971 -0.22842 -0.10399 0.00000 0.40892
|
||
|
38 4PZ 0.01971 -0.02416 -0.24981 0.40892 0.00000
|
||
|
39 5PX 0.80108 0.77849 -0.55577 -0.34808 0.34808
|
||
|
40 5PY 1.02370 -0.87056 -0.39631 0.00000 -0.34808
|
||
|
41 5PZ -1.02370 -0.09207 -0.95208 -0.34808 0.00000
|
||
|
42 4 H 1S -0.59942 0.00000 0.00000 0.00000 0.00000
|
||
|
43 2S -6.30193 0.00000 0.00000 0.00000 0.00000
|
||
|
44 3S -0.82762 0.00000 0.00000 0.00000 0.00000
|
||
|
45 4PX 0.10727 -0.20427 0.14583 -0.40892 -0.40892
|
||
|
46 4PY 0.01971 -0.22842 -0.10399 0.00000 -0.40892
|
||
|
47 4PZ 0.01971 0.02416 0.24981 -0.40892 0.00000
|
||
|
48 5PX 0.80108 -0.77849 0.55577 0.34808 0.34808
|
||
|
49 5PY -1.02370 -0.87056 -0.39631 0.00000 0.34808
|
||
|
50 5PZ -1.02370 0.09207 0.95208 0.34808 0.00000
|
||
|
51 5 H 1S 0.59942 0.00000 0.00000 0.00000 0.00000
|
||
|
52 2S 6.30193 0.00000 0.00000 0.00000 0.00000
|
||
|
53 3S 0.82762 0.00000 0.00000 0.00000 0.00000
|
||
|
54 4PX 0.10727 0.20427 -0.14583 -0.40892 0.40892
|
||
|
55 4PY 0.01971 0.22842 0.10399 0.00000 0.40892
|
||
|
56 4PZ -0.01971 0.02416 0.24981 0.40892 0.00000
|
||
|
57 5PX 0.80108 0.77849 -0.55577 0.34808 -0.34808
|
||
|
58 5PY -1.02370 0.87056 0.39631 0.00000 -0.34808
|
||
|
59 5PZ 1.02370 0.09207 0.95208 -0.34808 0.00000
|
||
|
46 47 48 49 50
|
||
|
(T1)--V (A1)--V (T2)--V (T2)--V (T2)--V
|
||
|
Eigenvalues -- 1.88901 1.98568 2.20795 2.20795 2.20795
|
||
|
1 1 C 1S 0.00000 -0.27427 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 -3.01902 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 19.02377 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 5.79220 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.47460
|
||
|
6 5PY 0.00000 0.00000 -0.47460 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 -0.47460 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 7.51223
|
||
|
9 6PY 0.00000 0.00000 7.51223 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 7.51223 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.48362
|
||
|
12 7PY 0.00000 0.00000 0.48362 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.48362 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.39387 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.39387
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.39387 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 1.44130 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 1.44130
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 1.44130 0.00000
|
||
|
24 2 H 1S 0.00000 -0.67784 -0.73835 -0.73835 -0.73835
|
||
|
25 2S 0.00000 -4.88386 -6.34634 -6.34634 -6.34634
|
||
|
26 3S 0.00000 -0.55574 -0.16789 -0.16789 -0.16789
|
||
|
27 4PX 0.00000 0.06956 -0.01368 -0.01368 -0.47060
|
||
|
28 4PY 0.40892 0.06956 -0.47060 -0.01368 -0.01368
|
||
|
29 4PZ -0.40892 0.06956 -0.01368 -0.47060 -0.01368
|
||
|
30 5PX 0.00000 0.94232 1.23165 1.23165 1.37565
|
||
|
31 5PY -0.34808 0.94232 1.37565 1.23165 1.23165
|
||
|
32 5PZ 0.34808 0.94232 1.23165 1.37565 1.23165
|
||
|
33 3 H 1S 0.00000 -0.67784 0.73835 -0.73835 0.73835
|
||
|
34 2S 0.00000 -4.88386 6.34634 -6.34634 6.34634
|
||
|
35 3S 0.00000 -0.55574 0.16789 -0.16789 0.16789
|
||
|
36 4PX 0.00000 -0.06956 -0.01368 0.01368 -0.47060
|
||
|
37 4PY 0.40892 -0.06956 -0.47060 0.01368 -0.01368
|
||
|
38 4PZ 0.40892 0.06956 0.01368 -0.47060 0.01368
|
||
|
39 5PX 0.00000 -0.94232 1.23165 -1.23165 1.37565
|
||
|
40 5PY -0.34808 -0.94232 1.37565 -1.23165 1.23165
|
||
|
41 5PZ -0.34808 0.94232 -1.23165 1.37565 -1.23165
|
||
|
42 4 H 1S 0.00000 -0.67784 0.73835 0.73835 -0.73835
|
||
|
43 2S 0.00000 -4.88386 6.34634 6.34634 -6.34634
|
||
|
44 3S 0.00000 -0.55574 0.16789 0.16789 -0.16789
|
||
|
45 4PX 0.00000 0.06956 0.01368 0.01368 -0.47060
|
||
|
46 4PY -0.40892 -0.06956 -0.47060 -0.01368 0.01368
|
||
|
47 4PZ 0.40892 -0.06956 -0.01368 -0.47060 0.01368
|
||
|
48 5PX 0.00000 0.94232 -1.23165 -1.23165 1.37565
|
||
|
49 5PY 0.34808 -0.94232 1.37565 1.23165 -1.23165
|
||
|
50 5PZ -0.34808 -0.94232 1.23165 1.37565 -1.23165
|
||
|
51 5 H 1S 0.00000 -0.67784 -0.73835 0.73835 0.73835
|
||
|
52 2S 0.00000 -4.88386 -6.34634 6.34634 6.34634
|
||
|
53 3S 0.00000 -0.55574 -0.16789 0.16789 0.16789
|
||
|
54 4PX 0.00000 -0.06956 0.01368 -0.01368 -0.47060
|
||
|
55 4PY -0.40892 0.06956 -0.47060 0.01368 0.01368
|
||
|
56 4PZ -0.40892 -0.06956 0.01368 -0.47060 -0.01368
|
||
|
57 5PX 0.00000 -0.94232 -1.23165 1.23165 1.37565
|
||
|
58 5PY 0.34808 0.94232 1.37565 -1.23165 -1.23165
|
||
|
59 5PZ 0.34808 -0.94232 -1.23165 1.37565 1.23165
|
||
|
51 52 53 54 55
|
||
|
(T2)--V (T2)--V (T2)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 2.28794 2.28794 2.28794 2.63095 2.63095
|
||
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5PX -0.50474 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 -0.50474 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 -0.50474 0.00000 0.00000
|
||
|
8 6PX -0.00133 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 -0.00133 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 -0.00133 0.00000 0.00000
|
||
|
11 7PX 0.50146 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.50146 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.50146 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 -0.11971 1.22087
|
||
|
15 8D+1 0.00000 0.78182 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.78182 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 1.22087 0.11971
|
||
|
18 8D-2 0.00000 0.00000 0.78182 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 -0.01291 0.13171
|
||
|
20 9D+1 0.00000 -0.47713 0.00000 0.00000 0.00000
|
||
|
21 9D-1 -0.47713 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.13171 0.01291
|
||
|
23 9D-2 0.00000 0.00000 -0.47713 0.00000 0.00000
|
||
|
24 2 H 1S -0.07847 -0.07847 -0.07847 0.00000 0.00000
|
||
|
25 2S 0.56968 0.56968 0.56968 0.00000 0.00000
|
||
|
26 3S -0.48099 -0.48099 -0.48099 0.00000 0.00000
|
||
|
27 4PX 0.33017 -0.34563 -0.34563 -0.53120 0.24097
|
||
|
28 4PY -0.34563 0.33017 -0.34563 0.47428 0.33955
|
||
|
29 4PZ -0.34563 -0.34563 0.33017 0.05692 -0.58052
|
||
|
30 5PX -0.35783 0.13243 0.13243 0.05684 -0.02578
|
||
|
31 5PY 0.13243 -0.35783 0.13243 -0.05075 -0.03633
|
||
|
32 5PZ 0.13243 0.13243 -0.35783 -0.00609 0.06211
|
||
|
33 3 H 1S 0.07847 0.07847 -0.07847 0.00000 0.00000
|
||
|
34 2S -0.56968 -0.56968 0.56968 0.00000 0.00000
|
||
|
35 3S 0.48099 0.48099 -0.48099 0.00000 0.00000
|
||
|
36 4PX 0.33017 -0.34563 0.34563 0.53120 -0.24097
|
||
|
37 4PY -0.34563 0.33017 0.34563 -0.47428 -0.33955
|
||
|
38 4PZ 0.34563 0.34563 0.33017 0.05692 -0.58052
|
||
|
39 5PX -0.35783 0.13243 -0.13243 -0.05684 0.02578
|
||
|
40 5PY 0.13243 -0.35783 -0.13243 0.05075 0.03633
|
||
|
41 5PZ -0.13243 -0.13243 -0.35783 -0.00609 0.06211
|
||
|
42 4 H 1S -0.07847 0.07847 0.07847 0.00000 0.00000
|
||
|
43 2S 0.56968 -0.56968 -0.56968 0.00000 0.00000
|
||
|
44 3S -0.48099 0.48099 0.48099 0.00000 0.00000
|
||
|
45 4PX 0.33017 0.34563 0.34563 -0.53120 0.24097
|
||
|
46 4PY 0.34563 0.33017 -0.34563 -0.47428 -0.33955
|
||
|
47 4PZ 0.34563 -0.34563 0.33017 -0.05692 0.58052
|
||
|
48 5PX -0.35783 -0.13243 -0.13243 0.05684 -0.02578
|
||
|
49 5PY -0.13243 -0.35783 0.13243 0.05075 0.03633
|
||
|
50 5PZ -0.13243 0.13243 -0.35783 0.00609 -0.06211
|
||
|
51 5 H 1S 0.07847 -0.07847 0.07847 0.00000 0.00000
|
||
|
52 2S -0.56968 0.56968 -0.56968 0.00000 0.00000
|
||
|
53 3S 0.48099 -0.48099 0.48099 0.00000 0.00000
|
||
|
54 4PX 0.33017 0.34563 -0.34563 0.53120 -0.24097
|
||
|
55 4PY 0.34563 0.33017 0.34563 0.47428 0.33955
|
||
|
56 4PZ -0.34563 0.34563 0.33017 -0.05692 0.58052
|
||
|
57 5PX -0.35783 -0.13243 0.13243 -0.05684 0.02578
|
||
|
58 5PY -0.13243 -0.35783 -0.13243 -0.05075 -0.03633
|
||
|
59 5PZ 0.13243 -0.13243 -0.35783 0.00609 -0.06211
|
||
|
56 57 58 59
|
||
|
(A1)--V (T2)--V (T2)--V (T2)--V
|
||
|
Eigenvalues -- 2.82285 2.92309 2.92309 2.92309
|
||
|
1 1 C 1S -0.06417 0.00000 0.00000 0.00000
|
||
|
2 2S 1.36848 0.00000 0.00000 0.00000
|
||
|
3 3S 2.73280 0.00000 0.00000 0.00000
|
||
|
4 4S 1.70493 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 1.21990
|
||
|
6 5PY 0.00000 1.21990 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 1.21990 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 2.69149
|
||
|
9 6PY 0.00000 2.69149 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 2.69149 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.37312
|
||
|
12 7PY 0.00000 0.37312 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.37312 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 1.66514 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 1.66514
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 1.66514 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 -0.27481 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 -0.27481
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 -0.27481 0.00000
|
||
|
24 2 H 1S -0.58569 -1.08312 -1.08312 -1.08312
|
||
|
25 2S -0.98156 -0.90171 -0.90171 -0.90171
|
||
|
26 3S -0.13649 -0.11040 -0.11040 -0.11040
|
||
|
27 4PX 0.49341 0.44340 0.44340 0.54466
|
||
|
28 4PY 0.49341 0.54466 0.44340 0.44340
|
||
|
29 4PZ 0.49341 0.44340 0.54466 0.44340
|
||
|
30 5PX -0.00024 0.25181 0.25181 -0.31781
|
||
|
31 5PY -0.00024 -0.31781 0.25181 0.25181
|
||
|
32 5PZ -0.00024 0.25181 -0.31781 0.25181
|
||
|
33 3 H 1S -0.58569 1.08312 -1.08312 1.08312
|
||
|
34 2S -0.98156 0.90171 -0.90171 0.90171
|
||
|
35 3S -0.13649 0.11040 -0.11040 0.11040
|
||
|
36 4PX -0.49341 0.44340 -0.44340 0.54466
|
||
|
37 4PY -0.49341 0.54466 -0.44340 0.44340
|
||
|
38 4PZ 0.49341 -0.44340 0.54466 -0.44340
|
||
|
39 5PX 0.00024 0.25181 -0.25181 -0.31781
|
||
|
40 5PY 0.00024 -0.31781 -0.25181 0.25181
|
||
|
41 5PZ -0.00024 -0.25181 -0.31781 -0.25181
|
||
|
42 4 H 1S -0.58569 1.08312 1.08312 -1.08312
|
||
|
43 2S -0.98156 0.90171 0.90171 -0.90171
|
||
|
44 3S -0.13649 0.11040 0.11040 -0.11040
|
||
|
45 4PX 0.49341 -0.44340 -0.44340 0.54466
|
||
|
46 4PY -0.49341 0.54466 0.44340 -0.44340
|
||
|
47 4PZ -0.49341 0.44340 0.54466 -0.44340
|
||
|
48 5PX -0.00024 -0.25181 -0.25181 -0.31781
|
||
|
49 5PY 0.00024 -0.31781 0.25181 -0.25181
|
||
|
50 5PZ 0.00024 0.25181 -0.31781 -0.25181
|
||
|
51 5 H 1S -0.58569 -1.08312 1.08312 1.08312
|
||
|
52 2S -0.98156 -0.90171 0.90171 0.90171
|
||
|
53 3S -0.13649 -0.11040 0.11040 0.11040
|
||
|
54 4PX -0.49341 -0.44340 0.44340 0.54466
|
||
|
55 4PY 0.49341 0.54466 -0.44340 -0.44340
|
||
|
56 4PZ -0.49341 -0.44340 0.54466 0.44340
|
||
|
57 5PX 0.00024 -0.25181 0.25181 -0.31781
|
||
|
58 5PY -0.00024 -0.31781 -0.25181 -0.25181
|
||
|
59 5PZ 0.00024 -0.25181 -0.31781 0.25181
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 1.03002
|
||
|
2 2S -0.04883 0.13917
|
||
|
3 3S -0.05419 0.04851 0.01828
|
||
|
4 4S -0.00893 0.00041 0.00047 0.00008
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.18146
|
||
|
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 0.04683
|
||
|
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 -0.00539
|
||
|
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 0.01175
|
||
|
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 -0.01188
|
||
|
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 2 H 1S -0.03452 0.06970 0.02467 0.00029 0.09736
|
||
|
25 2S -0.00142 0.01771 0.00600 0.00001 0.08067
|
||
|
26 3S 0.00065 0.00034 0.00009 -0.00001 0.00788
|
||
|
27 4PX 0.00296 -0.00555 -0.00197 -0.00003 0.00076
|
||
|
28 4PY 0.00296 -0.00555 -0.00197 -0.00003 -0.00500
|
||
|
29 4PZ 0.00296 -0.00555 -0.00197 -0.00003 -0.00500
|
||
|
30 5PX 0.00041 -0.00344 -0.00117 0.00000 -0.01015
|
||
|
31 5PY 0.00041 -0.00344 -0.00117 0.00000 -0.00764
|
||
|
32 5PZ 0.00041 -0.00344 -0.00117 0.00000 -0.00764
|
||
|
33 3 H 1S -0.03452 0.06970 0.02467 0.00029 -0.09736
|
||
|
34 2S -0.00142 0.01771 0.00600 0.00001 -0.08067
|
||
|
35 3S 0.00065 0.00034 0.00009 -0.00001 -0.00788
|
||
|
36 4PX -0.00296 0.00555 0.00197 0.00003 0.00076
|
||
|
37 4PY -0.00296 0.00555 0.00197 0.00003 -0.00500
|
||
|
38 4PZ 0.00296 -0.00555 -0.00197 -0.00003 0.00500
|
||
|
39 5PX -0.00041 0.00344 0.00117 0.00000 -0.01015
|
||
|
40 5PY -0.00041 0.00344 0.00117 0.00000 -0.00764
|
||
|
41 5PZ 0.00041 -0.00344 -0.00117 0.00000 0.00764
|
||
|
42 4 H 1S -0.03452 0.06970 0.02467 0.00029 0.09736
|
||
|
43 2S -0.00142 0.01771 0.00600 0.00001 0.08067
|
||
|
44 3S 0.00065 0.00034 0.00009 -0.00001 0.00788
|
||
|
45 4PX 0.00296 -0.00555 -0.00197 -0.00003 0.00076
|
||
|
46 4PY -0.00296 0.00555 0.00197 0.00003 0.00500
|
||
|
47 4PZ -0.00296 0.00555 0.00197 0.00003 0.00500
|
||
|
48 5PX 0.00041 -0.00344 -0.00117 0.00000 -0.01015
|
||
|
49 5PY -0.00041 0.00344 0.00117 0.00000 0.00764
|
||
|
50 5PZ -0.00041 0.00344 0.00117 0.00000 0.00764
|
||
|
51 5 H 1S -0.03452 0.06970 0.02467 0.00029 -0.09736
|
||
|
52 2S -0.00142 0.01771 0.00600 0.00001 -0.08067
|
||
|
53 3S 0.00065 0.00034 0.00009 -0.00001 -0.00788
|
||
|
54 4PX -0.00296 0.00555 0.00197 0.00003 0.00076
|
||
|
55 4PY 0.00296 -0.00555 -0.00197 -0.00003 0.00500
|
||
|
56 4PZ -0.00296 0.00555 0.00197 0.00003 -0.00500
|
||
|
57 5PX -0.00041 0.00344 0.00117 0.00000 -0.01015
|
||
|
58 5PY 0.00041 -0.00344 -0.00117 0.00000 0.00764
|
||
|
59 5PZ -0.00041 0.00344 0.00117 0.00000 -0.00764
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.18146
|
||
|
7 5PZ 0.00000 0.18146
|
||
|
8 6PX 0.00000 0.00000 0.01208
|
||
|
9 6PY 0.04683 0.00000 0.00000 0.01208
|
||
|
10 6PZ 0.00000 0.04683 0.00000 0.00000 0.01208
|
||
|
11 7PX 0.00000 0.00000 -0.00139 0.00000 0.00000
|
||
|
12 7PY -0.00539 0.00000 0.00000 -0.00139 0.00000
|
||
|
13 7PZ 0.00000 -0.00539 0.00000 0.00000 -0.00139
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.01175 0.00000 0.00000 0.00303 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00303 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.01175 0.00000 0.00000 0.00303
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 -0.01188 0.00000 0.00000 -0.00307 0.00000
|
||
|
21 9D-1 0.00000 0.00000 -0.00307 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 -0.01188 0.00000 0.00000 -0.00307
|
||
|
24 2 H 1S 0.09736 0.09736 0.02513 0.02513 0.02513
|
||
|
25 2S 0.08067 0.08067 0.02082 0.02082 0.02082
|
||
|
26 3S 0.00788 0.00788 0.00203 0.00203 0.00203
|
||
|
27 4PX -0.00500 -0.00500 0.00020 -0.00129 -0.00129
|
||
|
28 4PY 0.00076 -0.00500 -0.00129 0.00020 -0.00129
|
||
|
29 4PZ -0.00500 0.00076 -0.00129 -0.00129 0.00020
|
||
|
30 5PX -0.00764 -0.00764 -0.00262 -0.00197 -0.00197
|
||
|
31 5PY -0.01015 -0.00764 -0.00197 -0.00262 -0.00197
|
||
|
32 5PZ -0.00764 -0.01015 -0.00197 -0.00197 -0.00262
|
||
|
33 3 H 1S -0.09736 0.09736 -0.02513 -0.02513 0.02513
|
||
|
34 2S -0.08067 0.08067 -0.02082 -0.02082 0.02082
|
||
|
35 3S -0.00788 0.00788 -0.00203 -0.00203 0.00203
|
||
|
36 4PX -0.00500 0.00500 0.00020 -0.00129 0.00129
|
||
|
37 4PY 0.00076 0.00500 -0.00129 0.00020 0.00129
|
||
|
38 4PZ 0.00500 0.00076 0.00129 0.00129 0.00020
|
||
|
39 5PX -0.00764 0.00764 -0.00262 -0.00197 0.00197
|
||
|
40 5PY -0.01015 0.00764 -0.00197 -0.00262 0.00197
|
||
|
41 5PZ 0.00764 -0.01015 0.00197 0.00197 -0.00262
|
||
|
42 4 H 1S -0.09736 -0.09736 0.02513 -0.02513 -0.02513
|
||
|
43 2S -0.08067 -0.08067 0.02082 -0.02082 -0.02082
|
||
|
44 3S -0.00788 -0.00788 0.00203 -0.00203 -0.00203
|
||
|
45 4PX 0.00500 0.00500 0.00020 0.00129 0.00129
|
||
|
46 4PY 0.00076 -0.00500 0.00129 0.00020 -0.00129
|
||
|
47 4PZ -0.00500 0.00076 0.00129 -0.00129 0.00020
|
||
|
48 5PX 0.00764 0.00764 -0.00262 0.00197 0.00197
|
||
|
49 5PY -0.01015 -0.00764 0.00197 -0.00262 -0.00197
|
||
|
50 5PZ -0.00764 -0.01015 0.00197 -0.00197 -0.00262
|
||
|
51 5 H 1S 0.09736 -0.09736 -0.02513 0.02513 -0.02513
|
||
|
52 2S 0.08067 -0.08067 -0.02082 0.02082 -0.02082
|
||
|
53 3S 0.00788 -0.00788 -0.00203 0.00203 -0.00203
|
||
|
54 4PX 0.00500 -0.00500 0.00020 0.00129 -0.00129
|
||
|
55 4PY 0.00076 0.00500 0.00129 0.00020 0.00129
|
||
|
56 4PZ 0.00500 0.00076 -0.00129 0.00129 0.00020
|
||
|
57 5PX 0.00764 -0.00764 -0.00262 0.00197 -0.00197
|
||
|
58 5PY -0.01015 0.00764 0.00197 -0.00262 0.00197
|
||
|
59 5PZ 0.00764 -0.01015 -0.00197 0.00197 -0.00262
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00016
|
||
|
12 7PY 0.00000 0.00016
|
||
|
13 7PZ 0.00000 0.00000 0.00016
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 -0.00035 0.00000 0.00000 0.00076
|
||
|
16 8D-1 -0.00035 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 -0.00035 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00035 0.00000 0.00000 -0.00077
|
||
|
21 9D-1 0.00035 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 0.00035 0.00000 0.00000
|
||
|
24 2 H 1S -0.00289 -0.00289 -0.00289 0.00000 0.00630
|
||
|
25 2S -0.00240 -0.00240 -0.00240 0.00000 0.00522
|
||
|
26 3S -0.00023 -0.00023 -0.00023 0.00000 0.00051
|
||
|
27 4PX -0.00002 0.00015 0.00015 0.00000 -0.00032
|
||
|
28 4PY 0.00015 -0.00002 0.00015 0.00000 0.00005
|
||
|
29 4PZ 0.00015 0.00015 -0.00002 0.00000 -0.00032
|
||
|
30 5PX 0.00030 0.00023 0.00023 0.00000 -0.00049
|
||
|
31 5PY 0.00023 0.00030 0.00023 0.00000 -0.00066
|
||
|
32 5PZ 0.00023 0.00023 0.00030 0.00000 -0.00049
|
||
|
33 3 H 1S 0.00289 0.00289 -0.00289 0.00000 -0.00630
|
||
|
34 2S 0.00240 0.00240 -0.00240 0.00000 -0.00522
|
||
|
35 3S 0.00023 0.00023 -0.00023 0.00000 -0.00051
|
||
|
36 4PX -0.00002 0.00015 -0.00015 0.00000 -0.00032
|
||
|
37 4PY 0.00015 -0.00002 -0.00015 0.00000 0.00005
|
||
|
38 4PZ -0.00015 -0.00015 -0.00002 0.00000 0.00032
|
||
|
39 5PX 0.00030 0.00023 -0.00023 0.00000 -0.00049
|
||
|
40 5PY 0.00023 0.00030 -0.00023 0.00000 -0.00066
|
||
|
41 5PZ -0.00023 -0.00023 0.00030 0.00000 0.00049
|
||
|
42 4 H 1S -0.00289 0.00289 0.00289 0.00000 -0.00630
|
||
|
43 2S -0.00240 0.00240 0.00240 0.00000 -0.00522
|
||
|
44 3S -0.00023 0.00023 0.00023 0.00000 -0.00051
|
||
|
45 4PX -0.00002 -0.00015 -0.00015 0.00000 0.00032
|
||
|
46 4PY -0.00015 -0.00002 0.00015 0.00000 0.00005
|
||
|
47 4PZ -0.00015 0.00015 -0.00002 0.00000 -0.00032
|
||
|
48 5PX 0.00030 -0.00023 -0.00023 0.00000 0.00049
|
||
|
49 5PY -0.00023 0.00030 0.00023 0.00000 -0.00066
|
||
|
50 5PZ -0.00023 0.00023 0.00030 0.00000 -0.00049
|
||
|
51 5 H 1S 0.00289 -0.00289 0.00289 0.00000 0.00630
|
||
|
52 2S 0.00240 -0.00240 0.00240 0.00000 0.00522
|
||
|
53 3S 0.00023 -0.00023 0.00023 0.00000 0.00051
|
||
|
54 4PX -0.00002 -0.00015 0.00015 0.00000 0.00032
|
||
|
55 4PY -0.00015 -0.00002 -0.00015 0.00000 0.00005
|
||
|
56 4PZ 0.00015 -0.00015 -0.00002 0.00000 0.00032
|
||
|
57 5PX 0.00030 -0.00023 0.00023 0.00000 0.00049
|
||
|
58 5PY -0.00023 0.00030 -0.00023 0.00000 -0.00066
|
||
|
59 5PZ 0.00023 -0.00023 0.00030 0.00000 0.00049
|
||
|
16 17 18 19 20
|
||
|
16 8D-1 0.00076
|
||
|
17 8D+2 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00076
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00078
|
||
|
21 9D-1 -0.00077 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 -0.00077 0.00000 0.00000
|
||
|
24 2 H 1S 0.00630 0.00000 0.00630 0.00000 -0.00638
|
||
|
25 2S 0.00522 0.00000 0.00522 0.00000 -0.00528
|
||
|
26 3S 0.00051 0.00000 0.00051 0.00000 -0.00052
|
||
|
27 4PX 0.00005 0.00000 -0.00032 0.00000 0.00033
|
||
|
28 4PY -0.00032 0.00000 -0.00032 0.00000 -0.00005
|
||
|
29 4PZ -0.00032 0.00000 0.00005 0.00000 0.00033
|
||
|
30 5PX -0.00066 0.00000 -0.00049 0.00000 0.00050
|
||
|
31 5PY -0.00049 0.00000 -0.00049 0.00000 0.00066
|
||
|
32 5PZ -0.00049 0.00000 -0.00066 0.00000 0.00050
|
||
|
33 3 H 1S -0.00630 0.00000 0.00630 0.00000 0.00638
|
||
|
34 2S -0.00522 0.00000 0.00522 0.00000 0.00528
|
||
|
35 3S -0.00051 0.00000 0.00051 0.00000 0.00052
|
||
|
36 4PX 0.00005 0.00000 0.00032 0.00000 0.00033
|
||
|
37 4PY -0.00032 0.00000 0.00032 0.00000 -0.00005
|
||
|
38 4PZ 0.00032 0.00000 0.00005 0.00000 -0.00033
|
||
|
39 5PX -0.00066 0.00000 0.00049 0.00000 0.00050
|
||
|
40 5PY -0.00049 0.00000 0.00049 0.00000 0.00066
|
||
|
41 5PZ 0.00049 0.00000 -0.00066 0.00000 -0.00050
|
||
|
42 4 H 1S 0.00630 0.00000 -0.00630 0.00000 0.00638
|
||
|
43 2S 0.00522 0.00000 -0.00522 0.00000 0.00528
|
||
|
44 3S 0.00051 0.00000 -0.00051 0.00000 0.00052
|
||
|
45 4PX 0.00005 0.00000 0.00032 0.00000 -0.00033
|
||
|
46 4PY 0.00032 0.00000 -0.00032 0.00000 -0.00005
|
||
|
47 4PZ 0.00032 0.00000 0.00005 0.00000 0.00033
|
||
|
48 5PX -0.00066 0.00000 0.00049 0.00000 -0.00050
|
||
|
49 5PY 0.00049 0.00000 -0.00049 0.00000 0.00066
|
||
|
50 5PZ 0.00049 0.00000 -0.00066 0.00000 0.00050
|
||
|
51 5 H 1S -0.00630 0.00000 -0.00630 0.00000 -0.00638
|
||
|
52 2S -0.00522 0.00000 -0.00522 0.00000 -0.00528
|
||
|
53 3S -0.00051 0.00000 -0.00051 0.00000 -0.00052
|
||
|
54 4PX 0.00005 0.00000 -0.00032 0.00000 -0.00033
|
||
|
55 4PY 0.00032 0.00000 0.00032 0.00000 -0.00005
|
||
|
56 4PZ -0.00032 0.00000 0.00005 0.00000 -0.00033
|
||
|
57 5PX -0.00066 0.00000 -0.00049 0.00000 -0.00050
|
||
|
58 5PY 0.00049 0.00000 0.00049 0.00000 0.00066
|
||
|
59 5PZ -0.00049 0.00000 -0.00066 0.00000 -0.00050
|
||
|
21 22 23 24 25
|
||
|
21 9D-1 0.00078
|
||
|
22 9D+2 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00078
|
||
|
24 2 H 1S -0.00638 0.00000 -0.00638 0.19173
|
||
|
25 2S -0.00528 0.00000 -0.00528 0.13868 0.10988
|
||
|
26 3S -0.00052 0.00000 -0.00052 0.01285 0.01056
|
||
|
27 4PX -0.00005 0.00000 0.00033 -0.00774 -0.00481
|
||
|
28 4PY 0.00033 0.00000 0.00033 -0.00774 -0.00481
|
||
|
29 4PZ 0.00033 0.00000 -0.00005 -0.00774 -0.00481
|
||
|
30 5PX 0.00066 0.00000 0.00050 -0.01536 -0.01174
|
||
|
31 5PY 0.00050 0.00000 0.00050 -0.01536 -0.01174
|
||
|
32 5PZ 0.00050 0.00000 0.00066 -0.01536 -0.01174
|
||
|
33 3 H 1S 0.00638 0.00000 -0.00638 -0.01723 -0.03446
|
||
|
34 2S 0.00528 0.00000 -0.00528 -0.03446 -0.03359
|
||
|
35 3S 0.00052 0.00000 -0.00052 -0.00407 -0.00346
|
||
|
36 4PX -0.00005 0.00000 -0.00033 0.00320 0.00104
|
||
|
37 4PY 0.00033 0.00000 -0.00033 0.00320 0.00104
|
||
|
38 4PZ -0.00033 0.00000 -0.00005 0.00298 0.00408
|
||
|
39 5PX 0.00066 0.00000 -0.00050 -0.00373 -0.00407
|
||
|
40 5PY 0.00050 0.00000 -0.00050 -0.00373 -0.00407
|
||
|
41 5PZ -0.00050 0.00000 0.00066 0.00104 0.00184
|
||
|
42 4 H 1S -0.00638 0.00000 0.00638 -0.01723 -0.03446
|
||
|
43 2S -0.00528 0.00000 0.00528 -0.03446 -0.03359
|
||
|
44 3S -0.00052 0.00000 0.00052 -0.00407 -0.00346
|
||
|
45 4PX -0.00005 0.00000 -0.00033 0.00298 0.00408
|
||
|
46 4PY -0.00033 0.00000 0.00033 0.00320 0.00104
|
||
|
47 4PZ -0.00033 0.00000 -0.00005 0.00320 0.00104
|
||
|
48 5PX 0.00066 0.00000 -0.00050 0.00104 0.00184
|
||
|
49 5PY -0.00050 0.00000 0.00050 -0.00373 -0.00407
|
||
|
50 5PZ -0.00050 0.00000 0.00066 -0.00373 -0.00407
|
||
|
51 5 H 1S 0.00638 0.00000 0.00638 -0.01723 -0.03446
|
||
|
52 2S 0.00528 0.00000 0.00528 -0.03446 -0.03359
|
||
|
53 3S 0.00052 0.00000 0.00052 -0.00407 -0.00346
|
||
|
54 4PX -0.00005 0.00000 0.00033 0.00320 0.00104
|
||
|
55 4PY -0.00033 0.00000 -0.00033 0.00298 0.00408
|
||
|
56 4PZ 0.00033 0.00000 -0.00005 0.00320 0.00104
|
||
|
57 5PX 0.00066 0.00000 0.00050 -0.00373 -0.00407
|
||
|
58 5PY -0.00050 0.00000 -0.00050 0.00104 0.00184
|
||
|
59 5PZ 0.00050 0.00000 0.00066 -0.00373 -0.00407
|
||
|
26 27 28 29 30
|
||
|
26 3S 0.00103
|
||
|
27 4PX -0.00041 0.00050
|
||
|
28 4PY -0.00041 0.00032 0.00050
|
||
|
29 4PZ -0.00041 0.00032 0.00032 0.00050
|
||
|
30 5PX -0.00111 0.00051 0.00059 0.00059 0.00130
|
||
|
31 5PY -0.00111 0.00059 0.00051 0.00059 0.00126
|
||
|
32 5PZ -0.00111 0.00059 0.00059 0.00051 0.00126
|
||
|
33 3 H 1S -0.00407 -0.00320 -0.00320 0.00298 0.00373
|
||
|
34 2S -0.00346 -0.00104 -0.00104 0.00408 0.00407
|
||
|
35 3S -0.00034 -0.00005 -0.00005 0.00045 0.00043
|
||
|
36 4PX 0.00005 -0.00022 -0.00040 -0.00009 -0.00018
|
||
|
37 4PY 0.00005 -0.00040 -0.00022 -0.00009 -0.00010
|
||
|
38 4PZ 0.00045 0.00009 0.00009 -0.00005 -0.00039
|
||
|
39 5PX -0.00043 -0.00018 -0.00010 0.00039 0.00048
|
||
|
40 5PY -0.00043 -0.00010 -0.00018 0.00039 0.00045
|
||
|
41 5PZ 0.00021 0.00024 0.00024 -0.00033 -0.00024
|
||
|
42 4 H 1S -0.00407 0.00298 -0.00320 -0.00320 0.00104
|
||
|
43 2S -0.00346 0.00408 -0.00104 -0.00104 0.00184
|
||
|
44 3S -0.00034 0.00045 -0.00005 -0.00005 0.00021
|
||
|
45 4PX 0.00045 -0.00005 0.00009 0.00009 -0.00033
|
||
|
46 4PY 0.00005 -0.00009 -0.00022 -0.00040 -0.00024
|
||
|
47 4PZ 0.00005 -0.00009 -0.00040 -0.00022 -0.00024
|
||
|
48 5PX 0.00021 -0.00033 0.00024 0.00024 0.00001
|
||
|
49 5PY -0.00043 0.00039 -0.00018 -0.00010 0.00024
|
||
|
50 5PZ -0.00043 0.00039 -0.00010 -0.00018 0.00024
|
||
|
51 5 H 1S -0.00407 -0.00320 0.00298 -0.00320 0.00373
|
||
|
52 2S -0.00346 -0.00104 0.00408 -0.00104 0.00407
|
||
|
53 3S -0.00034 -0.00005 0.00045 -0.00005 0.00043
|
||
|
54 4PX 0.00005 -0.00022 -0.00009 -0.00040 -0.00018
|
||
|
55 4PY 0.00045 0.00009 -0.00005 0.00009 -0.00039
|
||
|
56 4PZ 0.00005 -0.00040 -0.00009 -0.00022 -0.00010
|
||
|
57 5PX -0.00043 -0.00018 0.00039 -0.00010 0.00048
|
||
|
58 5PY 0.00021 0.00024 -0.00033 0.00024 -0.00024
|
||
|
59 5PZ -0.00043 -0.00010 0.00039 -0.00018 0.00045
|
||
|
31 32 33 34 35
|
||
|
31 5PY 0.00130
|
||
|
32 5PZ 0.00126 0.00130
|
||
|
33 3 H 1S 0.00373 0.00104 0.19173
|
||
|
34 2S 0.00407 0.00184 0.13868 0.10988
|
||
|
35 3S 0.00043 0.00021 0.01285 0.01056 0.00103
|
||
|
36 4PX -0.00010 -0.00024 0.00774 0.00481 0.00041
|
||
|
37 4PY -0.00018 -0.00024 0.00774 0.00481 0.00041
|
||
|
38 4PZ -0.00039 -0.00033 -0.00774 -0.00481 -0.00041
|
||
|
39 5PX 0.00045 0.00024 0.01536 0.01174 0.00111
|
||
|
40 5PY 0.00048 0.00024 0.01536 0.01174 0.00111
|
||
|
41 5PZ -0.00024 0.00001 -0.01536 -0.01174 -0.00111
|
||
|
42 4 H 1S 0.00373 0.00373 -0.01723 -0.03446 -0.00407
|
||
|
43 2S 0.00407 0.00407 -0.03446 -0.03359 -0.00346
|
||
|
44 3S 0.00043 0.00043 -0.00407 -0.00346 -0.00034
|
||
|
45 4PX -0.00039 -0.00039 -0.00320 -0.00104 -0.00005
|
||
|
46 4PY -0.00018 -0.00010 -0.00298 -0.00408 -0.00045
|
||
|
47 4PZ -0.00010 -0.00018 0.00320 0.00104 0.00005
|
||
|
48 5PX -0.00024 -0.00024 0.00373 0.00407 0.00043
|
||
|
49 5PY 0.00048 0.00045 -0.00104 -0.00184 -0.00021
|
||
|
50 5PZ 0.00045 0.00048 -0.00373 -0.00407 -0.00043
|
||
|
51 5 H 1S 0.00104 0.00373 -0.01723 -0.03446 -0.00407
|
||
|
52 2S 0.00184 0.00407 -0.03446 -0.03359 -0.00346
|
||
|
53 3S 0.00021 0.00043 -0.00407 -0.00346 -0.00034
|
||
|
54 4PX -0.00024 -0.00010 -0.00298 -0.00408 -0.00045
|
||
|
55 4PY -0.00033 -0.00039 -0.00320 -0.00104 -0.00005
|
||
|
56 4PZ -0.00024 -0.00018 0.00320 0.00104 0.00005
|
||
|
57 5PX 0.00024 0.00045 -0.00104 -0.00184 -0.00021
|
||
|
58 5PY 0.00001 -0.00024 0.00373 0.00407 0.00043
|
||
|
59 5PZ 0.00024 0.00048 -0.00373 -0.00407 -0.00043
|
||
|
36 37 38 39 40
|
||
|
36 4PX 0.00050
|
||
|
37 4PY 0.00032 0.00050
|
||
|
38 4PZ -0.00032 -0.00032 0.00050
|
||
|
39 5PX 0.00051 0.00059 -0.00059 0.00130
|
||
|
40 5PY 0.00059 0.00051 -0.00059 0.00126 0.00130
|
||
|
41 5PZ -0.00059 -0.00059 0.00051 -0.00126 -0.00126
|
||
|
42 4 H 1S 0.00320 -0.00298 -0.00320 -0.00373 -0.00104
|
||
|
43 2S 0.00104 -0.00408 -0.00104 -0.00407 -0.00184
|
||
|
44 3S 0.00005 -0.00045 -0.00005 -0.00043 -0.00021
|
||
|
45 4PX -0.00022 -0.00009 0.00040 -0.00018 -0.00024
|
||
|
46 4PY 0.00009 -0.00005 -0.00009 -0.00039 -0.00033
|
||
|
47 4PZ 0.00040 0.00009 -0.00022 0.00010 0.00024
|
||
|
48 5PX -0.00018 0.00039 0.00010 0.00048 0.00024
|
||
|
49 5PY 0.00024 -0.00033 -0.00024 -0.00024 0.00001
|
||
|
50 5PZ 0.00010 -0.00039 -0.00018 -0.00045 -0.00024
|
||
|
51 5 H 1S -0.00298 0.00320 -0.00320 -0.00104 -0.00373
|
||
|
52 2S -0.00408 0.00104 -0.00104 -0.00184 -0.00407
|
||
|
53 3S -0.00045 0.00005 -0.00005 -0.00021 -0.00043
|
||
|
54 4PX -0.00005 0.00009 -0.00009 -0.00033 -0.00039
|
||
|
55 4PY -0.00009 -0.00022 0.00040 -0.00024 -0.00018
|
||
|
56 4PZ 0.00009 0.00040 -0.00022 0.00024 0.00010
|
||
|
57 5PX -0.00033 0.00024 -0.00024 0.00001 -0.00024
|
||
|
58 5PY 0.00039 -0.00018 0.00010 0.00024 0.00048
|
||
|
59 5PZ -0.00039 0.00010 -0.00018 -0.00024 -0.00045
|
||
|
41 42 43 44 45
|
||
|
41 5PZ 0.00130
|
||
|
42 4 H 1S 0.00373 0.19173
|
||
|
43 2S 0.00407 0.13868 0.10988
|
||
|
44 3S 0.00043 0.01285 0.01056 0.00103
|
||
|
45 4PX 0.00010 -0.00774 -0.00481 -0.00041 0.00050
|
||
|
46 4PY 0.00039 0.00774 0.00481 0.00041 -0.00032
|
||
|
47 4PZ -0.00018 0.00774 0.00481 0.00041 -0.00032
|
||
|
48 5PX -0.00045 -0.01536 -0.01174 -0.00111 0.00051
|
||
|
49 5PY 0.00024 0.01536 0.01174 0.00111 -0.00059
|
||
|
50 5PZ 0.00048 0.01536 0.01174 0.00111 -0.00059
|
||
|
51 5 H 1S 0.00373 -0.01723 -0.03446 -0.00407 -0.00320
|
||
|
52 2S 0.00407 -0.03446 -0.03359 -0.00346 -0.00104
|
||
|
53 3S 0.00043 -0.00407 -0.00346 -0.00034 -0.00005
|
||
|
54 4PX 0.00039 0.00320 0.00104 0.00005 -0.00022
|
||
|
55 4PY 0.00010 -0.00320 -0.00104 -0.00005 0.00040
|
||
|
56 4PZ -0.00018 -0.00298 -0.00408 -0.00045 -0.00009
|
||
|
57 5PX 0.00024 -0.00373 -0.00407 -0.00043 -0.00018
|
||
|
58 5PY -0.00045 0.00373 0.00407 0.00043 0.00010
|
||
|
59 5PZ 0.00048 -0.00104 -0.00184 -0.00021 -0.00024
|
||
|
46 47 48 49 50
|
||
|
46 4PY 0.00050
|
||
|
47 4PZ 0.00032 0.00050
|
||
|
48 5PX -0.00059 -0.00059 0.00130
|
||
|
49 5PY 0.00051 0.00059 -0.00126 0.00130
|
||
|
50 5PZ 0.00059 0.00051 -0.00126 0.00126 0.00130
|
||
|
51 5 H 1S 0.00320 -0.00298 0.00373 -0.00373 -0.00104
|
||
|
52 2S 0.00104 -0.00408 0.00407 -0.00407 -0.00184
|
||
|
53 3S 0.00005 -0.00045 0.00043 -0.00043 -0.00021
|
||
|
54 4PX 0.00040 0.00009 -0.00018 0.00010 0.00024
|
||
|
55 4PY -0.00022 -0.00009 0.00010 -0.00018 -0.00024
|
||
|
56 4PZ 0.00009 -0.00005 0.00039 -0.00039 -0.00033
|
||
|
57 5PX 0.00010 -0.00039 0.00048 -0.00045 -0.00024
|
||
|
58 5PY -0.00018 0.00039 -0.00045 0.00048 0.00024
|
||
|
59 5PZ 0.00024 -0.00033 0.00024 -0.00024 0.00001
|
||
|
51 52 53 54 55
|
||
|
51 5 H 1S 0.19173
|
||
|
52 2S 0.13868 0.10988
|
||
|
53 3S 0.01285 0.01056 0.00103
|
||
|
54 4PX 0.00774 0.00481 0.00041 0.00050
|
||
|
55 4PY -0.00774 -0.00481 -0.00041 -0.00032 0.00050
|
||
|
56 4PZ 0.00774 0.00481 0.00041 0.00032 -0.00032
|
||
|
57 5PX 0.01536 0.01174 0.00111 0.00051 -0.00059
|
||
|
58 5PY -0.01536 -0.01174 -0.00111 -0.00059 0.00051
|
||
|
59 5PZ 0.01536 0.01174 0.00111 0.00059 -0.00059
|
||
|
56 57 58 59
|
||
|
56 4PZ 0.00050
|
||
|
57 5PX 0.00059 0.00130
|
||
|
58 5PY -0.00059 -0.00126 0.00130
|
||
|
59 5PZ 0.00051 0.00126 -0.00126 0.00130
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 1.03002
|
||
|
2 2S -0.04883 0.13917
|
||
|
3 3S -0.05419 0.04851 0.01828
|
||
|
4 4S -0.00893 0.00041 0.00047 0.00008
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.18146
|
||
|
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 0.04683
|
||
|
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 -0.00539
|
||
|
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
|
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|
||
|
32 5PZ -0.00111 0.00059 0.00059 0.00051 0.00126
|
||
|
33 3 H 1S -0.00407 -0.00320 -0.00320 0.00298 0.00373
|
||
|
34 2S -0.00346 -0.00104 -0.00104 0.00408 0.00407
|
||
|
35 3S -0.00034 -0.00005 -0.00005 0.00045 0.00043
|
||
|
36 4PX 0.00005 -0.00022 -0.00040 -0.00009 -0.00018
|
||
|
37 4PY 0.00005 -0.00040 -0.00022 -0.00009 -0.00010
|
||
|
38 4PZ 0.00045 0.00009 0.00009 -0.00005 -0.00039
|
||
|
39 5PX -0.00043 -0.00018 -0.00010 0.00039 0.00048
|
||
|
40 5PY -0.00043 -0.00010 -0.00018 0.00039 0.00045
|
||
|
41 5PZ 0.00021 0.00024 0.00024 -0.00033 -0.00024
|
||
|
42 4 H 1S -0.00407 0.00298 -0.00320 -0.00320 0.00104
|
||
|
43 2S -0.00346 0.00408 -0.00104 -0.00104 0.00184
|
||
|
44 3S -0.00034 0.00045 -0.00005 -0.00005 0.00021
|
||
|
45 4PX 0.00045 -0.00005 0.00009 0.00009 -0.00033
|
||
|
46 4PY 0.00005 -0.00009 -0.00022 -0.00040 -0.00024
|
||
|
47 4PZ 0.00005 -0.00009 -0.00040 -0.00022 -0.00024
|
||
|
48 5PX 0.00021 -0.00033 0.00024 0.00024 0.00001
|
||
|
49 5PY -0.00043 0.00039 -0.00018 -0.00010 0.00024
|
||
|
50 5PZ -0.00043 0.00039 -0.00010 -0.00018 0.00024
|
||
|
51 5 H 1S -0.00407 -0.00320 0.00298 -0.00320 0.00373
|
||
|
52 2S -0.00346 -0.00104 0.00408 -0.00104 0.00407
|
||
|
53 3S -0.00034 -0.00005 0.00045 -0.00005 0.00043
|
||
|
54 4PX 0.00005 -0.00022 -0.00009 -0.00040 -0.00018
|
||
|
55 4PY 0.00045 0.00009 -0.00005 0.00009 -0.00039
|
||
|
56 4PZ 0.00005 -0.00040 -0.00009 -0.00022 -0.00010
|
||
|
57 5PX -0.00043 -0.00018 0.00039 -0.00010 0.00048
|
||
|
58 5PY 0.00021 0.00024 -0.00033 0.00024 -0.00024
|
||
|
59 5PZ -0.00043 -0.00010 0.00039 -0.00018 0.00045
|
||
|
31 32 33 34 35
|
||
|
31 5PY 0.00130
|
||
|
32 5PZ 0.00126 0.00130
|
||
|
33 3 H 1S 0.00373 0.00104 0.19173
|
||
|
34 2S 0.00407 0.00184 0.13868 0.10988
|
||
|
35 3S 0.00043 0.00021 0.01285 0.01056 0.00103
|
||
|
36 4PX -0.00010 -0.00024 0.00774 0.00481 0.00041
|
||
|
37 4PY -0.00018 -0.00024 0.00774 0.00481 0.00041
|
||
|
38 4PZ -0.00039 -0.00033 -0.00774 -0.00481 -0.00041
|
||
|
39 5PX 0.00045 0.00024 0.01536 0.01174 0.00111
|
||
|
40 5PY 0.00048 0.00024 0.01536 0.01174 0.00111
|
||
|
41 5PZ -0.00024 0.00001 -0.01536 -0.01174 -0.00111
|
||
|
42 4 H 1S 0.00373 0.00373 -0.01723 -0.03446 -0.00407
|
||
|
43 2S 0.00407 0.00407 -0.03446 -0.03359 -0.00346
|
||
|
44 3S 0.00043 0.00043 -0.00407 -0.00346 -0.00034
|
||
|
45 4PX -0.00039 -0.00039 -0.00320 -0.00104 -0.00005
|
||
|
46 4PY -0.00018 -0.00010 -0.00298 -0.00408 -0.00045
|
||
|
47 4PZ -0.00010 -0.00018 0.00320 0.00104 0.00005
|
||
|
48 5PX -0.00024 -0.00024 0.00373 0.00407 0.00043
|
||
|
49 5PY 0.00048 0.00045 -0.00104 -0.00184 -0.00021
|
||
|
50 5PZ 0.00045 0.00048 -0.00373 -0.00407 -0.00043
|
||
|
51 5 H 1S 0.00104 0.00373 -0.01723 -0.03446 -0.00407
|
||
|
52 2S 0.00184 0.00407 -0.03446 -0.03359 -0.00346
|
||
|
53 3S 0.00021 0.00043 -0.00407 -0.00346 -0.00034
|
||
|
54 4PX -0.00024 -0.00010 -0.00298 -0.00408 -0.00045
|
||
|
55 4PY -0.00033 -0.00039 -0.00320 -0.00104 -0.00005
|
||
|
56 4PZ -0.00024 -0.00018 0.00320 0.00104 0.00005
|
||
|
57 5PX 0.00024 0.00045 -0.00104 -0.00184 -0.00021
|
||
|
58 5PY 0.00001 -0.00024 0.00373 0.00407 0.00043
|
||
|
59 5PZ 0.00024 0.00048 -0.00373 -0.00407 -0.00043
|
||
|
36 37 38 39 40
|
||
|
36 4PX 0.00050
|
||
|
37 4PY 0.00032 0.00050
|
||
|
38 4PZ -0.00032 -0.00032 0.00050
|
||
|
39 5PX 0.00051 0.00059 -0.00059 0.00130
|
||
|
40 5PY 0.00059 0.00051 -0.00059 0.00126 0.00130
|
||
|
41 5PZ -0.00059 -0.00059 0.00051 -0.00126 -0.00126
|
||
|
42 4 H 1S 0.00320 -0.00298 -0.00320 -0.00373 -0.00104
|
||
|
43 2S 0.00104 -0.00408 -0.00104 -0.00407 -0.00184
|
||
|
44 3S 0.00005 -0.00045 -0.00005 -0.00043 -0.00021
|
||
|
45 4PX -0.00022 -0.00009 0.00040 -0.00018 -0.00024
|
||
|
46 4PY 0.00009 -0.00005 -0.00009 -0.00039 -0.00033
|
||
|
47 4PZ 0.00040 0.00009 -0.00022 0.00010 0.00024
|
||
|
48 5PX -0.00018 0.00039 0.00010 0.00048 0.00024
|
||
|
49 5PY 0.00024 -0.00033 -0.00024 -0.00024 0.00001
|
||
|
50 5PZ 0.00010 -0.00039 -0.00018 -0.00045 -0.00024
|
||
|
51 5 H 1S -0.00298 0.00320 -0.00320 -0.00104 -0.00373
|
||
|
52 2S -0.00408 0.00104 -0.00104 -0.00184 -0.00407
|
||
|
53 3S -0.00045 0.00005 -0.00005 -0.00021 -0.00043
|
||
|
54 4PX -0.00005 0.00009 -0.00009 -0.00033 -0.00039
|
||
|
55 4PY -0.00009 -0.00022 0.00040 -0.00024 -0.00018
|
||
|
56 4PZ 0.00009 0.00040 -0.00022 0.00024 0.00010
|
||
|
57 5PX -0.00033 0.00024 -0.00024 0.00001 -0.00024
|
||
|
58 5PY 0.00039 -0.00018 0.00010 0.00024 0.00048
|
||
|
59 5PZ -0.00039 0.00010 -0.00018 -0.00024 -0.00045
|
||
|
41 42 43 44 45
|
||
|
41 5PZ 0.00130
|
||
|
42 4 H 1S 0.00373 0.19173
|
||
|
43 2S 0.00407 0.13868 0.10988
|
||
|
44 3S 0.00043 0.01285 0.01056 0.00103
|
||
|
45 4PX 0.00010 -0.00774 -0.00481 -0.00041 0.00050
|
||
|
46 4PY 0.00039 0.00774 0.00481 0.00041 -0.00032
|
||
|
47 4PZ -0.00018 0.00774 0.00481 0.00041 -0.00032
|
||
|
48 5PX -0.00045 -0.01536 -0.01174 -0.00111 0.00051
|
||
|
49 5PY 0.00024 0.01536 0.01174 0.00111 -0.00059
|
||
|
50 5PZ 0.00048 0.01536 0.01174 0.00111 -0.00059
|
||
|
51 5 H 1S 0.00373 -0.01723 -0.03446 -0.00407 -0.00320
|
||
|
52 2S 0.00407 -0.03446 -0.03359 -0.00346 -0.00104
|
||
|
53 3S 0.00043 -0.00407 -0.00346 -0.00034 -0.00005
|
||
|
54 4PX 0.00039 0.00320 0.00104 0.00005 -0.00022
|
||
|
55 4PY 0.00010 -0.00320 -0.00104 -0.00005 0.00040
|
||
|
56 4PZ -0.00018 -0.00298 -0.00408 -0.00045 -0.00009
|
||
|
57 5PX 0.00024 -0.00373 -0.00407 -0.00043 -0.00018
|
||
|
58 5PY -0.00045 0.00373 0.00407 0.00043 0.00010
|
||
|
59 5PZ 0.00048 -0.00104 -0.00184 -0.00021 -0.00024
|
||
|
46 47 48 49 50
|
||
|
46 4PY 0.00050
|
||
|
47 4PZ 0.00032 0.00050
|
||
|
48 5PX -0.00059 -0.00059 0.00130
|
||
|
49 5PY 0.00051 0.00059 -0.00126 0.00130
|
||
|
50 5PZ 0.00059 0.00051 -0.00126 0.00126 0.00130
|
||
|
51 5 H 1S 0.00320 -0.00298 0.00373 -0.00373 -0.00104
|
||
|
52 2S 0.00104 -0.00408 0.00407 -0.00407 -0.00184
|
||
|
53 3S 0.00005 -0.00045 0.00043 -0.00043 -0.00021
|
||
|
54 4PX 0.00040 0.00009 -0.00018 0.00010 0.00024
|
||
|
55 4PY -0.00022 -0.00009 0.00010 -0.00018 -0.00024
|
||
|
56 4PZ 0.00009 -0.00005 0.00039 -0.00039 -0.00033
|
||
|
57 5PX 0.00010 -0.00039 0.00048 -0.00045 -0.00024
|
||
|
58 5PY -0.00018 0.00039 -0.00045 0.00048 0.00024
|
||
|
59 5PZ 0.00024 -0.00033 0.00024 -0.00024 0.00001
|
||
|
51 52 53 54 55
|
||
|
51 5 H 1S 0.19173
|
||
|
52 2S 0.13868 0.10988
|
||
|
53 3S 0.01285 0.01056 0.00103
|
||
|
54 4PX 0.00774 0.00481 0.00041 0.00050
|
||
|
55 4PY -0.00774 -0.00481 -0.00041 -0.00032 0.00050
|
||
|
56 4PZ 0.00774 0.00481 0.00041 0.00032 -0.00032
|
||
|
57 5PX 0.01536 0.01174 0.00111 0.00051 -0.00059
|
||
|
58 5PY -0.01536 -0.01174 -0.00111 -0.00059 0.00051
|
||
|
59 5PZ 0.01536 0.01174 0.00111 0.00059 -0.00059
|
||
|
56 57 58 59
|
||
|
56 4PZ 0.00050
|
||
|
57 5PX 0.00059 0.00130
|
||
|
58 5PY -0.00059 -0.00126 0.00130
|
||
|
59 5PZ 0.00051 0.00126 -0.00126 0.00130
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 2.06003
|
||
|
2 2S -0.02013 0.27834
|
||
|
3 3S -0.01947 0.07766 0.03655
|
||
|
4 4S -0.00133 0.00035 0.00071 0.00015
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.36292
|
||
|
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 0.04971
|
||
|
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 -0.00164
|
||
|
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 2 H 1S -0.00360 0.04705 0.02261 0.00020 0.04420
|
||
|
25 2S -0.00025 0.01673 0.00882 0.00002 0.01950
|
||
|
26 3S 0.00006 0.00019 0.00010 -0.00001 0.00031
|
||
|
27 4PX -0.00034 0.00258 0.00056 0.00000 0.00002
|
||
|
28 4PY -0.00034 0.00258 0.00056 0.00000 0.00211
|
||
|
29 4PZ -0.00034 0.00258 0.00056 0.00000 0.00211
|
||
|
30 5PX -0.00007 0.00229 0.00081 0.00000 -0.00424
|
||
|
31 5PY -0.00007 0.00229 0.00081 0.00000 0.00153
|
||
|
32 5PZ -0.00007 0.00229 0.00081 0.00000 0.00153
|
||
|
33 3 H 1S -0.00360 0.04705 0.02261 0.00020 0.04420
|
||
|
34 2S -0.00025 0.01673 0.00882 0.00002 0.01950
|
||
|
35 3S 0.00006 0.00019 0.00010 -0.00001 0.00031
|
||
|
36 4PX -0.00034 0.00258 0.00056 0.00000 0.00002
|
||
|
37 4PY -0.00034 0.00258 0.00056 0.00000 0.00211
|
||
|
38 4PZ -0.00034 0.00258 0.00056 0.00000 0.00211
|
||
|
39 5PX -0.00007 0.00229 0.00081 0.00000 -0.00424
|
||
|
40 5PY -0.00007 0.00229 0.00081 0.00000 0.00153
|
||
|
41 5PZ -0.00007 0.00229 0.00081 0.00000 0.00153
|
||
|
42 4 H 1S -0.00360 0.04705 0.02261 0.00020 0.04420
|
||
|
43 2S -0.00025 0.01673 0.00882 0.00002 0.01950
|
||
|
44 3S 0.00006 0.00019 0.00010 -0.00001 0.00031
|
||
|
45 4PX -0.00034 0.00258 0.00056 0.00000 0.00002
|
||
|
46 4PY -0.00034 0.00258 0.00056 0.00000 0.00211
|
||
|
47 4PZ -0.00034 0.00258 0.00056 0.00000 0.00211
|
||
|
48 5PX -0.00007 0.00229 0.00081 0.00000 -0.00424
|
||
|
49 5PY -0.00007 0.00229 0.00081 0.00000 0.00153
|
||
|
50 5PZ -0.00007 0.00229 0.00081 0.00000 0.00153
|
||
|
51 5 H 1S -0.00360 0.04705 0.02261 0.00020 0.04420
|
||
|
52 2S -0.00025 0.01673 0.00882 0.00002 0.01950
|
||
|
53 3S 0.00006 0.00019 0.00010 -0.00001 0.00031
|
||
|
54 4PX -0.00034 0.00258 0.00056 0.00000 0.00002
|
||
|
55 4PY -0.00034 0.00258 0.00056 0.00000 0.00211
|
||
|
56 4PZ -0.00034 0.00258 0.00056 0.00000 0.00211
|
||
|
57 5PX -0.00007 0.00229 0.00081 0.00000 -0.00424
|
||
|
58 5PY -0.00007 0.00229 0.00081 0.00000 0.00153
|
||
|
59 5PZ -0.00007 0.00229 0.00081 0.00000 0.00153
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.36292
|
||
|
7 5PZ 0.00000 0.36292
|
||
|
8 6PX 0.00000 0.00000 0.02417
|
||
|
9 6PY 0.04971 0.00000 0.00000 0.02417
|
||
|
10 6PZ 0.00000 0.04971 0.00000 0.00000 0.02417
|
||
|
11 7PX 0.00000 0.00000 -0.00167 0.00000 0.00000
|
||
|
12 7PY -0.00164 0.00000 0.00000 -0.00167 0.00000
|
||
|
13 7PZ 0.00000 -0.00164 0.00000 0.00000 -0.00167
|
||
|
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 2 H 1S 0.04420 0.04420 0.01636 0.01636 0.01636
|
||
|
25 2S 0.01950 0.01950 0.01280 0.01280 0.01280
|
||
|
26 3S 0.00031 0.00031 0.00035 0.00035 0.00035
|
||
|
27 4PX 0.00211 0.00211 0.00007 0.00027 0.00027
|
||
|
28 4PY 0.00002 0.00211 0.00027 0.00007 0.00027
|
||
|
29 4PZ 0.00211 0.00002 0.00027 0.00027 0.00007
|
||
|
30 5PX 0.00153 0.00153 -0.00304 0.00060 0.00060
|
||
|
31 5PY -0.00424 0.00153 0.00060 -0.00304 0.00060
|
||
|
32 5PZ 0.00153 -0.00424 0.00060 0.00060 -0.00304
|
||
|
33 3 H 1S 0.04420 0.04420 0.01636 0.01636 0.01636
|
||
|
34 2S 0.01950 0.01950 0.01280 0.01280 0.01280
|
||
|
35 3S 0.00031 0.00031 0.00035 0.00035 0.00035
|
||
|
36 4PX 0.00211 0.00211 0.00007 0.00027 0.00027
|
||
|
37 4PY 0.00002 0.00211 0.00027 0.00007 0.00027
|
||
|
38 4PZ 0.00211 0.00002 0.00027 0.00027 0.00007
|
||
|
39 5PX 0.00153 0.00153 -0.00304 0.00060 0.00060
|
||
|
40 5PY -0.00424 0.00153 0.00060 -0.00304 0.00060
|
||
|
41 5PZ 0.00153 -0.00424 0.00060 0.00060 -0.00304
|
||
|
42 4 H 1S 0.04420 0.04420 0.01636 0.01636 0.01636
|
||
|
43 2S 0.01950 0.01950 0.01280 0.01280 0.01280
|
||
|
44 3S 0.00031 0.00031 0.00035 0.00035 0.00035
|
||
|
45 4PX 0.00211 0.00211 0.00007 0.00027 0.00027
|
||
|
46 4PY 0.00002 0.00211 0.00027 0.00007 0.00027
|
||
|
47 4PZ 0.00211 0.00002 0.00027 0.00027 0.00007
|
||
|
48 5PX 0.00153 0.00153 -0.00304 0.00060 0.00060
|
||
|
49 5PY -0.00424 0.00153 0.00060 -0.00304 0.00060
|
||
|
50 5PZ 0.00153 -0.00424 0.00060 0.00060 -0.00304
|
||
|
51 5 H 1S 0.04420 0.04420 0.01636 0.01636 0.01636
|
||
|
52 2S 0.01950 0.01950 0.01280 0.01280 0.01280
|
||
|
53 3S 0.00031 0.00031 0.00035 0.00035 0.00035
|
||
|
54 4PX 0.00211 0.00211 0.00007 0.00027 0.00027
|
||
|
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||
|
51 5 H 1S 0.00034 0.00000 -0.00218 -0.00218 0.00000
|
||
|
52 2S 0.00022 0.00000 -0.00320 -0.00320 0.00000
|
||
|
53 3S 0.00000 0.00000 -0.00013 -0.00013 0.00000
|
||
|
54 4PX 0.00005 0.00000 0.00001 0.00003 0.00000
|
||
|
55 4PY 0.00002 0.00000 0.00003 0.00001 0.00000
|
||
|
56 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00008
|
||
|
57 5PX 0.00003 0.00000 0.00009 -0.00032 0.00000
|
||
|
58 5PY 0.00001 0.00000 -0.00032 0.00009 0.00000
|
||
|
59 5PZ 0.00000 -0.00008 0.00000 0.00000 0.00001
|
||
|
51 52 53 54 55
|
||
|
51 5 H 1S 0.38347
|
||
|
52 2S 0.18996 0.21975
|
||
|
53 3S 0.00781 0.01494 0.00206
|
||
|
54 4PX 0.00000 0.00000 0.00000 0.00100
|
||
|
55 4PY 0.00000 0.00000 0.00000 0.00000 0.00100
|
||
|
56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 5PX 0.00000 0.00000 0.00000 0.00048 0.00000
|
||
|
58 5PY 0.00000 0.00000 0.00000 0.00000 0.00048
|
||
|
59 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59
|
||
|
56 4PZ 0.00100
|
||
|
57 5PX 0.00000 0.00259
|
||
|
58 5PY 0.00000 0.00000 0.00259
|
||
|
59 5PZ 0.00048 0.00000 0.00000 0.00259
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 C 1S 1.99909 0.99954 0.99954 0.00000
|
||
|
2 2S 0.65053 0.32526 0.32526 0.00000
|
||
|
3 3S 0.23794 0.11897 0.11897 0.00000
|
||
|
4 4S 0.00073 0.00037 0.00037 0.00000
|
||
|
5 5PX 0.67923 0.33961 0.33961 0.00000
|
||
|
6 5PY 0.67923 0.33961 0.33961 0.00000
|
||
|
7 5PZ 0.67923 0.33961 0.33961 0.00000
|
||
|
8 6PX 0.18534 0.09267 0.09267 0.00000
|
||
|
9 6PY 0.18534 0.09267 0.09267 0.00000
|
||
|
10 6PZ 0.18534 0.09267 0.09267 0.00000
|
||
|
11 7PX -0.01045 -0.00523 -0.00523 0.00000
|
||
|
12 7PY -0.01045 -0.00523 -0.00523 0.00000
|
||
|
13 7PZ -0.01045 -0.00523 -0.00523 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.01369 0.00685 0.00685 0.00000
|
||
|
16 8D-1 0.01369 0.00685 0.00685 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.01369 0.00685 0.00685 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 -0.01399 -0.00699 -0.00699 0.00000
|
||
|
21 9D-1 -0.01399 -0.00699 -0.00699 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 -0.01399 -0.00699 -0.00699 0.00000
|
||
|
24 2 H 1S 0.75769 0.37885 0.37885 0.00000
|
||
|
25 2S 0.36396 0.18198 0.18198 0.00000
|
||
|
26 3S 0.00776 0.00388 0.00388 0.00000
|
||
|
27 4PX 0.01055 0.00527 0.00527 0.00000
|
||
|
28 4PY 0.01055 0.00527 0.00527 0.00000
|
||
|
29 4PZ 0.01055 0.00527 0.00527 0.00000
|
||
|
30 5PX -0.00783 -0.00392 -0.00392 0.00000
|
||
|
31 5PY -0.00783 -0.00392 -0.00392 0.00000
|
||
|
32 5PZ -0.00783 -0.00392 -0.00392 0.00000
|
||
|
33 3 H 1S 0.75769 0.37885 0.37885 0.00000
|
||
|
34 2S 0.36396 0.18198 0.18198 0.00000
|
||
|
35 3S 0.00776 0.00388 0.00388 0.00000
|
||
|
36 4PX 0.01055 0.00527 0.00527 0.00000
|
||
|
37 4PY 0.01055 0.00527 0.00527 0.00000
|
||
|
38 4PZ 0.01055 0.00527 0.00527 0.00000
|
||
|
39 5PX -0.00783 -0.00392 -0.00392 0.00000
|
||
|
40 5PY -0.00783 -0.00392 -0.00392 0.00000
|
||
|
41 5PZ -0.00783 -0.00392 -0.00392 0.00000
|
||
|
42 4 H 1S 0.75769 0.37885 0.37885 0.00000
|
||
|
43 2S 0.36396 0.18198 0.18198 0.00000
|
||
|
44 3S 0.00776 0.00388 0.00388 0.00000
|
||
|
45 4PX 0.01055 0.00527 0.00527 0.00000
|
||
|
46 4PY 0.01055 0.00527 0.00527 0.00000
|
||
|
47 4PZ 0.01055 0.00527 0.00527 0.00000
|
||
|
48 5PX -0.00783 -0.00392 -0.00392 0.00000
|
||
|
49 5PY -0.00783 -0.00392 -0.00392 0.00000
|
||
|
50 5PZ -0.00783 -0.00392 -0.00392 0.00000
|
||
|
51 5 H 1S 0.75769 0.37885 0.37885 0.00000
|
||
|
52 2S 0.36396 0.18198 0.18198 0.00000
|
||
|
53 3S 0.00776 0.00388 0.00388 0.00000
|
||
|
54 4PX 0.01055 0.00527 0.00527 0.00000
|
||
|
55 4PY 0.01055 0.00527 0.00527 0.00000
|
||
|
56 4PZ 0.01055 0.00527 0.00527 0.00000
|
||
|
57 5PX -0.00783 -0.00392 -0.00392 0.00000
|
||
|
58 5PY -0.00783 -0.00392 -0.00392 0.00000
|
||
|
59 5PZ -0.00783 -0.00392 -0.00392 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2 3 4 5
|
||
|
1 C 3.895876 0.388469 0.388469 0.388469 0.388469
|
||
|
2 H 0.388469 1.044362 -0.098423 -0.098423 -0.098423
|
||
|
3 H 0.388469 -0.098423 1.044362 -0.098423 -0.098423
|
||
|
4 H 0.388469 -0.098423 -0.098423 1.044362 -0.098423
|
||
|
5 H 0.388469 -0.098423 -0.098423 -0.098423 1.044362
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2 3 4 5
|
||
|
1 C 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
2 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
3 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
4 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
5 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 C 0.550248 0.000000
|
||
|
2 H -0.137562 0.000000
|
||
|
3 H -0.137562 0.000000
|
||
|
4 H -0.137562 0.000000
|
||
|
5 H -0.137562 0.000000
|
||
|
Sum of Mulliken charges = 0.00000 0.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 C 0.000000 0.000000
|
||
|
Electronic spatial extent (au): <R**2>= 35.8601
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -8.4429 YY= -8.4429 ZZ= -8.4429
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= 0.0000 XYZ= 0.7375
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -16.7901 YYYY= -16.7901 ZZZZ= -16.7901 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -5.0458 XXZZ= -5.0458 YYZZ= -5.0458
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 1.341257317792D+01 E-N=-1.197515770086D+02 KE= 4.010502534002D+01
|
||
|
Symmetry A KE= 3.448998313037D+01
|
||
|
Symmetry B1 KE= 1.871680736549D+00
|
||
|
Symmetry B2 KE= 1.871680736549D+00
|
||
|
Symmetry B3 KE= 1.871680736549D+00
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1)--O -11.216703 16.027276
|
||
|
2 (A1)--O -0.942548 1.217716
|
||
|
3 (T2)--O -0.543221 0.935840
|
||
|
4 (T2)--O -0.543221 0.935840
|
||
|
5 (T2)--O -0.543221 0.935840
|
||
|
6 (A1)--V 0.036967 0.077930
|
||
|
7 (T2)--V 0.063721 0.081653
|
||
|
8 (T2)--V 0.063721 0.081653
|
||
|
9 (T2)--V 0.063721 0.081653
|
||
|
10 (T2)--V 0.146148 0.176507
|
||
|
11 (T2)--V 0.146148 0.176507
|
||
|
12 (T2)--V 0.146148 0.176507
|
||
|
13 (A1)--V 0.174260 0.329049
|
||
|
14 (T2)--V 0.300026 0.595004
|
||
|
15 (T2)--V 0.300026 0.595004
|
||
|
16 (T2)--V 0.300026 0.595004
|
||
|
17 (E)--V 0.306170 0.355456
|
||
|
18 (E)--V 0.306170 0.355456
|
||
|
19 (A1)--V 0.417723 0.745250
|
||
|
20 (T2)--V 0.440160 0.593249
|
||
|
21 (T2)--V 0.440160 0.593249
|
||
|
22 (T2)--V 0.440160 0.593249
|
||
|
23 (T1)--V 0.522419 0.553949
|
||
|
24 (T1)--V 0.522419 0.553949
|
||
|
25 (T1)--V 0.522419 0.553949
|
||
|
26 (A1)--V 0.567427 0.984081
|
||
|
27 (T2)--V 0.607216 0.786788
|
||
|
28 (T2)--V 0.607216 0.786788
|
||
|
29 (T2)--V 0.607216 0.786788
|
||
|
30 (T2)--V 0.667111 0.723125
|
||
|
31 (T2)--V 0.667111 0.723125
|
||
|
32 (T2)--V 0.667111 0.723125
|
||
|
33 (E)--V 0.733547 0.871535
|
||
|
34 (E)--V 0.733547 0.871535
|
||
|
35 (T2)--V 0.986228 2.051208
|
||
|
36 (T2)--V 0.986228 2.051208
|
||
|
37 (T2)--V 0.986228 2.051208
|
||
|
38 (A1)--V 1.122788 2.205882
|
||
|
39 (T2)--V 1.344833 2.046483
|
||
|
40 (T2)--V 1.344833 2.046483
|
||
|
41 (T2)--V 1.344833 2.046483
|
||
|
42 (E)--V 1.740400 2.187718
|
||
|
43 (E)--V 1.740400 2.187718
|
||
|
44 (T1)--V 1.889012 2.240302
|
||
|
45 (T1)--V 1.889012 2.240302
|
||
|
46 (T1)--V 1.889012 2.240302
|
||
|
47 (A1)--V 1.985684 2.635179
|
||
|
48 (T2)--V 2.207945 2.829269
|
||
|
49 (T2)--V 2.207945 2.829269
|
||
|
50 (T2)--V 2.207945 2.829269
|
||
|
51 (T2)--V 2.287936 2.884702
|
||
|
52 (T2)--V 2.287936 2.884702
|
||
|
53 (T2)--V 2.287936 2.884702
|
||
|
54 (E)--V 2.630947 3.046728
|
||
|
55 (E)--V 2.630947 3.046728
|
||
|
56 (A1)--V 2.822855 4.042566
|
||
|
57 (T2)--V 2.923091 4.404593
|
||
|
58 (T2)--V 2.923091 4.404593
|
||
|
59 (T2)--V 2.923091 4.404593
|
||
|
Total kinetic energy from orbitals= 4.010502534002D+01
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
||
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
5 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
3 Atom 0.000000 0.000000 0.000000
|
||
|
4 Atom 0.000000 0.000000 0.000000
|
||
|
5 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
3 Atom 0.000000 0.000000 0.000000
|
||
|
4 Atom 0.000000 0.000000 0.000000
|
||
|
5 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
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 C(13) 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
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Thu Apr 4 18:26:29 2019, MaxMem= 13421772800 cpu: 5.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1H4\LOOS\04-Apr-2019
|
||
|
\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\C\H,1,1.0918541
|
||
|
9\H,1,1.09185419,2,109.47122063\H,1,1.09185419,2,109.47122063,3,109.47
|
||
|
122063,1\H,1,1.09185419,2,109.47122063,3,109.47122063,-1\\Version=ES64
|
||
|
L-G09RevD.01\State=1-A1\HF=-40.1996168\MP2=-40.3676235\MP3=-40.3880623
|
||
|
\PUHF=-40.1996168\PMP2-0=-40.3676235\MP4SDQ=-40.3907118\CCSD=-40.39101
|
||
|
77\CCSD(T)=-40.3955255\RMSD=6.384e-09\PG=TD [O(C1),4C3(H1)]\\@
|
||
|
|
||
|
|
||
|
YOU WILL NEVER "FIND" TIME FOR ANYTHING.
|
||
|
IF YOU WANT TIME, YOU MUST MAKE IT.
|
||
|
|
||
|
-- CHARLES BIXTON
|
||
|
Job cpu time: 0 days 0 hours 54 minutes 1.2 seconds.
|
||
|
File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Thu Apr 4 18:26:29 2019.
|