2279 lines
141 KiB
Plaintext
2279 lines
141 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=CH3.inp
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Output=CH3.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-100250.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 100251.
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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 18:17:26 2019, MaxMem= 13421772800 cpu: 1.8
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 2
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C
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H 1 CH
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H 1 CH 2 120.
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H 1 CH 2 120. 3 180. 0
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Variables:
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CH 1.08131
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NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3 4
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IAtWgt= 12 1 1 1
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AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250
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NucSpn= 0 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 2.7928460 2.7928460 2.7928460
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AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Thu Apr 4 18:17:26 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 1.081308
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3 1 0 0.936440 0.000000 -0.540654
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4 1 0 -0.936440 0.000000 -0.540654
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4
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1 C 0.000000
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2 H 1.081308 0.000000
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3 H 1.081308 1.872881 0.000000
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4 H 1.081308 1.872881 1.872881 0.000000
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Stoichiometry CH3(2)
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Framework group D3H[O(C),3C2(H)]
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Deg. of freedom 1
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Full point group D3H NOp 12
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 1.081308 0.000000
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3 1 0 0.936440 -0.540654 0.000000
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4 1 0 -0.936440 -0.540654 0.000000
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---------------------------------------------------------------------
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Rotational constants (GHZ): 285.9181841 285.9181841 142.9590920
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Leave Link 202 at Thu Apr 4 18:17:26 2019, MaxMem= 13421772800 cpu: 0.7
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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 46 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 0.000000000000 2.043376419935 0.000000000000
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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 0.000000000000 2.043376419935 0.000000000000
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0.1220000000D+00 0.1000000000D+01
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Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 2.043376419935 0.000000000000
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0.2974000000D-01 0.1000000000D+01
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Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 2.043376419935 0.000000000000
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0.7270000000D+00 0.1000000000D+01
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Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 2.043376419935 0.000000000000
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0.1410000000D+00 0.1000000000D+01
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Atom H3 Shell 15 S 3 bf 33 - 33 1.769615889158 -1.021688209968 0.000000000000
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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 1.769615889158 -1.021688209968 0.000000000000
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0.1220000000D+00 0.1000000000D+01
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Atom H3 Shell 17 S 1 bf 35 - 35 1.769615889158 -1.021688209968 0.000000000000
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0.2974000000D-01 0.1000000000D+01
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Atom H3 Shell 18 P 1 bf 36 - 38 1.769615889158 -1.021688209968 0.000000000000
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0.7270000000D+00 0.1000000000D+01
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Atom H3 Shell 19 P 1 bf 39 - 41 1.769615889158 -1.021688209968 0.000000000000
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0.1410000000D+00 0.1000000000D+01
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Atom H4 Shell 20 S 3 bf 42 - 42 -1.769615889158 -1.021688209968 0.000000000000
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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 -1.769615889158 -1.021688209968 0.000000000000
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0.1220000000D+00 0.1000000000D+01
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Atom H4 Shell 22 S 1 bf 44 - 44 -1.769615889158 -1.021688209968 0.000000000000
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0.2974000000D-01 0.1000000000D+01
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Atom H4 Shell 23 P 1 bf 45 - 47 -1.769615889158 -1.021688209968 0.000000000000
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0.7270000000D+00 0.1000000000D+01
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Atom H4 Shell 24 P 1 bf 48 - 50 -1.769615889158 -1.021688209968 0.000000000000
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0.1410000000D+00 0.1000000000D+01
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There are 25 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 14 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 9 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 23 symmetry adapted basis functions of A1 symmetry.
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There are 4 symmetry adapted basis functions of A2 symmetry.
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There are 14 symmetry adapted basis functions of B1 symmetry.
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There are 9 symmetry adapted basis functions of B2 symmetry.
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50 basis functions, 76 primitive gaussians, 52 cartesian basis functions
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5 alpha electrons 4 beta electrons
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nuclear repulsion energy 9.6565912257 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= 4 NActive= 4 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 18:17:26 2019, MaxMem= 13421772800 cpu: 1.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 50 RedAO= T EigKep= 1.01D-03 NBF= 23 4 14 9
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NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 23 4 14 9
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Leave Link 302 at Thu Apr 4 18:17:26 2019, MaxMem= 13421772800 cpu: 3.4
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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 18:17:27 2019, MaxMem= 13421772800 cpu: 0.6
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(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.
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Harris En= -39.6280298327329
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1') (A1') (E') (E') (A2")
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Virtual (A1') (E') (E') (A2") (E') (E') (A1') (E') (E')
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(A1') (E") (E") (E') (E') (A2") (A2') (A1') (A1')
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(E') (E') (E") (E") (E') (E') (A1') (A2") (E')
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(E') (E') (E') (E") (E") (A1') (A2') (A2") (E')
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(E') (A1') (E") (E") (E') (E') (A1') (E') (E')
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The electronic state of the initial guess is 2-A2".
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Leave Link 401 at Thu Apr 4 18:17:27 2019, MaxMem= 13421772800 cpu: 3.7
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1688438.
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IVT= 28630 IEndB= 28630 NGot= 13421772800 MDV= 13421303931
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LenX= 13421303931 LenY= 13421300786
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -39.5034702008599
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DIIS: error= 3.38D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -39.5034702008599 IErMin= 1 ErrMin= 3.38D-02
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ErrMax= 3.38D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-02 BMatP= 6.55D-02
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IDIUse=3 WtCom= 6.62D-01 WtEn= 3.38D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.099 Goal= None Shift= 0.000
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GapD= 0.099 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1.
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Damping current iteration by 2.50D-01
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RMSDP=1.04D-02 MaxDP=1.71D-01 OVMax= 2.14D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -39.5186738663292 Delta-E= -0.015203665469 Rises=F Damp=T
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DIIS: error= 2.02D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -39.5186738663292 IErMin= 2 ErrMin= 2.02D-02
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ErrMax= 2.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-02 BMatP= 6.55D-02
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IDIUse=3 WtCom= 7.98D-01 WtEn= 2.02D-01
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Coeff-Com: -0.120D+01 0.220D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.956D+00 0.196D+01
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Gap= 0.113 Goal= None Shift= 0.000
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RMSDP=8.67D-03 MaxDP=1.77D-01 DE=-1.52D-02 OVMax= 3.64D-01
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Cycle 3 Pass 1 IDiag 1:
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E= -39.5468525844702 Delta-E= -0.028178718141 Rises=F Damp=F
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DIIS: error= 2.26D-02 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -39.5468525844702 IErMin= 2 ErrMin= 2.02D-02
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ErrMax= 2.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-03 BMatP= 2.84D-02
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IDIUse=3 WtCom= 7.74D-01 WtEn= 2.26D-01
|
|
Coeff-Com: -0.589D+00 0.905D+00 0.684D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.456D+00 0.701D+00 0.755D+00
|
|
Gap= 0.122 Goal= None Shift= 0.000
|
|
RMSDP=4.46D-03 MaxDP=1.63D-01 DE=-2.82D-02 OVMax= 2.00D-01
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -39.5612976512801 Delta-E= -0.014445066810 Rises=F Damp=F
|
|
DIIS: error= 4.97D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -39.5612976512801 IErMin= 4 ErrMin= 4.97D-03
|
|
ErrMax= 4.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-04 BMatP= 4.64D-03
|
|
IDIUse=3 WtCom= 9.50D-01 WtEn= 4.97D-02
|
|
Coeff-Com: -0.167D+00 0.228D+00 0.920D-01 0.847D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.159D+00 0.216D+00 0.875D-01 0.855D+00
|
|
Gap= 0.116 Goal= None Shift= 0.000
|
|
RMSDP=4.68D-04 MaxDP=9.98D-03 DE=-1.44D-02 OVMax= 1.32D-02
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -39.5614456471473 Delta-E= -0.000147995867 Rises=F Damp=F
|
|
DIIS: error= 3.52D-03 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -39.5614456471473 IErMin= 5 ErrMin= 3.52D-03
|
|
ErrMax= 3.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-05 BMatP= 1.83D-04
|
|
IDIUse=3 WtCom= 9.65D-01 WtEn= 3.52D-02
|
|
Coeff-Com: -0.653D-01 0.959D-01-0.500D-01-0.275D+00 0.129D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.630D-01 0.925D-01-0.482D-01-0.265D+00 0.128D+01
|
|
Gap= 0.112 Goal= None Shift= 0.000
|
|
RMSDP=2.61D-04 MaxDP=8.41D-03 DE=-1.48D-04 OVMax= 1.37D-02
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -39.5615999832043 Delta-E= -0.000154336057 Rises=F Damp=F
|
|
DIIS: error= 1.61D-03 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -39.5615999832043 IErMin= 6 ErrMin= 1.61D-03
|
|
ErrMax= 1.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-05 BMatP= 6.40D-05
|
|
IDIUse=3 WtCom= 9.84D-01 WtEn= 1.61D-02
|
|
Coeff-Com: -0.125D-01 0.213D-01-0.237D-02-0.724D-01-0.471D+00 0.154D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.123D-01 0.209D-01-0.233D-02-0.713D-01-0.463D+00 0.153D+01
|
|
Gap= 0.112 Goal= None Shift= 0.000
|
|
RMSDP=1.51D-04 MaxDP=5.13D-03 DE=-1.54D-04 OVMax= 8.72D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -39.5616383346618 Delta-E= -0.000038351457 Rises=F Damp=F
|
|
DIIS: error= 3.96D-04 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -39.5616383346618 IErMin= 7 ErrMin= 3.96D-04
|
|
ErrMax= 3.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-07 BMatP= 1.28D-05
|
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.96D-03
|
|
Coeff-Com: -0.429D-02 0.506D-02 0.141D-02 0.237D-01 0.924D-01-0.570D+00
|
|
Coeff-Com: 0.145D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.100D+01
|
|
Coeff: -0.428D-02 0.504D-02 0.140D-02 0.236D-01 0.921D-01-0.568D+00
|
|
Coeff: 0.145D+01
|
|
Gap= 0.112 Goal= None Shift= 0.000
|
|
RMSDP=4.53D-05 MaxDP=1.36D-03 DE=-3.84D-05 OVMax= 2.30D-03
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -39.5616407814671 Delta-E= -0.000002446805 Rises=F Damp=F
|
|
DIIS: error= 8.17D-05 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -39.5616407814671 IErMin= 8 ErrMin= 8.17D-05
|
|
ErrMax= 8.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-08 BMatP= 8.02D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.720D-03 0.110D-02-0.955D-03-0.511D-02-0.163D-02 0.684D-01
|
|
Coeff-Com: -0.360D+00 0.130D+01
|
|
Coeff: -0.720D-03 0.110D-02-0.955D-03-0.511D-02-0.163D-02 0.684D-01
|
|
Coeff: -0.360D+00 0.130D+01
|
|
Gap= 0.112 Goal= None Shift= 0.000
|
|
RMSDP=8.05D-06 MaxDP=2.51D-04 DE=-2.45D-06 OVMax= 4.49D-04
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -39.5616408826853 Delta-E= -0.000000101218 Rises=F Damp=F
|
|
DIIS: error= 1.84D-05 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -39.5616408826853 IErMin= 9 ErrMin= 1.84D-05
|
|
ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 3.50D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.249D-03-0.321D-03 0.105D-04 0.942D-03-0.772D-03-0.157D-01
|
|
Coeff-Com: 0.432D-01-0.304D+00 0.128D+01
|
|
Coeff: 0.249D-03-0.321D-03 0.105D-04 0.942D-03-0.772D-03-0.157D-01
|
|
Coeff: 0.432D-01-0.304D+00 0.128D+01
|
|
Gap= 0.112 Goal= None Shift= 0.000
|
|
RMSDP=3.28D-06 MaxDP=1.06D-04 DE=-1.01D-07 OVMax= 1.82D-04
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -39.5616408884282 Delta-E= -0.000000005743 Rises=F Damp=F
|
|
DIIS: error= 5.00D-06 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -39.5616408884282 IErMin=10 ErrMin= 5.00D-06
|
|
ErrMax= 5.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 1.77D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.145D-04 0.136D-04 0.458D-04-0.123D-03 0.450D-03 0.346D-02
|
|
Coeff-Com: -0.536D-02 0.672D-01-0.249D+00 0.118D+01
|
|
Coeff: -0.145D-04 0.136D-04 0.458D-04-0.123D-03 0.450D-03 0.346D-02
|
|
Coeff: -0.536D-02 0.672D-01-0.249D+00 0.118D+01
|
|
Gap= 0.112 Goal= None Shift= 0.000
|
|
RMSDP=6.72D-07 MaxDP=2.21D-05 DE=-5.74D-09 OVMax= 3.77D-05
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -39.5616408888389 Delta-E= -0.000000000411 Rises=F Damp=F
|
|
DIIS: error= 7.98D-08 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -39.5616408888389 IErMin=11 ErrMin= 7.98D-08
|
|
ErrMax= 7.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-13 BMatP= 1.27D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.193D-05 0.206D-05 0.301D-05 0.194D-05-0.673D-04 0.846D-04
|
|
Coeff-Com: 0.113D-02-0.600D-02 0.110D-01 0.304D-01 0.963D+00
|
|
Coeff: -0.193D-05 0.206D-05 0.301D-05 0.194D-05-0.673D-04 0.846D-04
|
|
Coeff: 0.113D-02-0.600D-02 0.110D-01 0.304D-01 0.963D+00
|
|
Gap= 0.112 Goal= None Shift= 0.000
|
|
RMSDP=1.55D-08 MaxDP=2.09D-07 DE=-4.11D-10 OVMax= 1.81D-07
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -39.5616408888390 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 3.03D-08 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=12 EnMin= -39.5616408888390 IErMin=12 ErrMin= 3.03D-08
|
|
ErrMax= 3.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-15 BMatP= 1.78D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.333D-06 0.478D-06-0.383D-06-0.199D-05 0.203D-04 0.217D-04
|
|
Coeff-Com: -0.294D-03 0.216D-02-0.654D-02 0.740D-02-0.254D+00 0.125D+01
|
|
Coeff: -0.333D-06 0.478D-06-0.383D-06-0.199D-05 0.203D-04 0.217D-04
|
|
Coeff: -0.294D-03 0.216D-02-0.654D-02 0.740D-02-0.254D+00 0.125D+01
|
|
Gap= 0.112 Goal= None Shift= 0.000
|
|
RMSDP=3.14D-09 MaxDP=1.06D-07 DE=-6.39D-14 OVMax= 1.67D-07
|
|
|
|
SCF Done: E(ROHF) = -39.5616408888 A.U. after 12 cycles
|
|
NFock= 12 Conv=0.31D-08 -V/T= 2.0019
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 3.948602555422D+01 PE=-1.109855831513D+02 EE= 2.228132548257D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Thu Apr 4 18:17:27 2019, MaxMem= 13421772800 cpu: 11.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
ExpMin= 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 1.00D-04
|
|
Largest core mixing into a valence orbital is 2.71D-05
|
|
Largest valence mixing into a core orbital is 1.21D-04
|
|
Largest core mixing into a valence orbital is 4.80D-05
|
|
Range of M.O.s used for correlation: 2 50
|
|
NBasis= 50 NAE= 5 NBE= 4 NFC= 1 NFV= 0
|
|
NROrb= 49 NOA= 4 NOB= 3 NVA= 45 NVB= 46
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.14528615D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.13699968D+02
|
|
|
|
Singles contribution to E2= -0.2405339951D-02
|
|
Leave Link 801 at Thu Apr 4 18:17:28 2019, MaxMem= 13421772800 cpu: 4.6
|
|
(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= 13421554009
|
|
LASXX= 57272 LTotXX= 57272 LenRXX= 119506
|
|
LTotAB= 62234 MaxLAS= 205408 LenRXY= 0
|
|
NonZer= 176778 LenScr= 720896 LnRSAI= 205408
|
|
LnScr1= 720896 LExtra= 0 Total= 1766706
|
|
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= 3 LenV= 13421554009
|
|
LASXX= 45248 LTotXX= 45248 LenRXX= 86835
|
|
LTotAB= 41587 MaxLAS= 154056 LenRXY= 0
|
|
NonZer= 132083 LenScr= 720896 LnRSAI= 154056
|
|
LnScr1= 720896 LExtra= 0 Total= 1682683
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 3.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.7216422976D-02 E2= -0.1897177102D-01
|
|
alpha-beta T2 = 0.3668623256D-01 E2= -0.1083286200D+00
|
|
beta-beta T2 = 0.2483177328D-02 E2= -0.7008723005D-02
|
|
ANorm= 0.1023670260D+01
|
|
E2 = -0.1367144540D+00 EUMP2 = -0.39698355342821D+02
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.39561640889D+02 E(PMP2)= -0.39698355343D+02
|
|
Leave Link 804 at Thu Apr 4 18:17:28 2019, MaxMem= 13421772800 cpu: 4.5
|
|
(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=1639028.
|
|
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= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
MP4(R+Q)= 0.22145321D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 2.0050528D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1343501666
|
|
E3= -0.19736332D-01 EROMP3= -0.39718091675D+02
|
|
E4(SDQ)= -0.24866059D-02 ROMP4(SDQ)= -0.39720578281D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.13430682 E(Corr)= -39.695947704
|
|
NORM(A)= 0.10227405D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.5820330D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1376211067
|
|
DE(Corr)= -0.15371499 E(CORR)= -39.715355883 Delta=-1.94D-02
|
|
NORM(A)= 0.10239018D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.3899024D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1490433042
|
|
DE(Corr)= -0.15439171 E(CORR)= -39.716032596 Delta=-6.77D-04
|
|
NORM(A)= 0.10286197D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 6.7690254D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1636620399
|
|
DE(Corr)= -0.15698494 E(CORR)= -39.718625829 Delta=-2.59D-03
|
|
NORM(A)= 0.10360438D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 2.7189699D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1598131610
|
|
DE(Corr)= -0.16035659 E(CORR)= -39.721997474 Delta=-3.37D-03
|
|
NORM(A)= 0.10340428D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 2.8438681D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1594331064
|
|
DE(Corr)= -0.15951126 E(CORR)= -39.721152146 Delta= 8.45D-04
|
|
NORM(A)= 0.10338585D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 4.6592822D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1594375126
|
|
DE(Corr)= -0.15943238 E(CORR)= -39.721073267 Delta= 7.89D-05
|
|
NORM(A)= 0.10338616D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.2605132D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1594319387
|
|
DE(Corr)= -0.15943355 E(CORR)= -39.721074435 Delta=-1.17D-06
|
|
NORM(A)= 0.10338577D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 4.2454339D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1594319750
|
|
DE(Corr)= -0.15943195 E(CORR)= -39.721072843 Delta= 1.59D-06
|
|
NORM(A)= 0.10338575D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.5587202D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1594320099
|
|
DE(Corr)= -0.15943201 E(CORR)= -39.721072898 Delta=-5.54D-08
|
|
NORM(A)= 0.10338576D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 6.6602831D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1594321117
|
|
DE(Corr)= -0.15943205 E(CORR)= -39.721072935 Delta=-3.71D-08
|
|
NORM(A)= 0.10338577D+01
|
|
CI/CC converged in 11 iterations to DelEn=-3.71D-08 Conv= 1.00D-07 ErrA1= 6.66D-06 Conv= 1.00D-05
|
|
Largest amplitude= 3.08D-02
|
|
Time for triples= 1512.64 seconds.
|
|
T4(CCSD)= -0.33765430D-02
|
|
T5(CCSD)= 0.37065075D-04
|
|
CCSD(T)= -0.39724412413D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Thu Apr 4 18:18:41 2019, MaxMem= 13421772800 cpu: 1682.5
|
|
(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') (E') (E') (A2")
|
|
Virtual (A1') (E') (E') (A2") (E') (E') (A1') (E') (E')
|
|
(A1') (E") (E") (E') (E') (A2") (A2') (A1') (E')
|
|
(E') (A1') (E") (E") (E') (E') (A2") (A1') (E')
|
|
(E') (E') (E') (E") (E") (A1') (A2') (A2") (E')
|
|
(E') (A1') (E") (E") (E') (E') (A1') (E') (E')
|
|
The electronic state is 2-A2".
|
|
Alpha occ. eigenvalues -- -11.24251 -0.94145 -0.58340 -0.58340 -0.37366
|
|
Alpha virt. eigenvalues -- 0.03745 0.05995 0.05995 0.11692 0.15074
|
|
Alpha virt. eigenvalues -- 0.15074 0.17398 0.28474 0.28474 0.28652
|
|
Alpha virt. eigenvalues -- 0.36132 0.36132 0.44473 0.44473 0.48526
|
|
Alpha virt. eigenvalues -- 0.50911 0.53774 0.56651 0.56834 0.56834
|
|
Alpha virt. eigenvalues -- 0.62335 0.62335 0.66236 0.66236 0.90968
|
|
Alpha virt. eigenvalues -- 0.92949 1.12128 1.12128 1.45236 1.45236
|
|
Alpha virt. eigenvalues -- 1.51819 1.51819 1.74618 1.83246 1.96648
|
|
Alpha virt. eigenvalues -- 1.98055 1.98055 2.10585 2.27235 2.27235
|
|
Alpha virt. eigenvalues -- 2.48420 2.48420 2.82594 3.01096 3.01096
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1')--O (A1')--O (E')--O (E')--O (A2")--O
|
|
Eigenvalues -- -11.24251 -0.94145 -0.58340 -0.58340 -0.37366
|
|
1 1 C 1S 0.99767 -0.18970 0.00000 0.00000 0.00000
|
|
2 2S 0.02025 0.38306 0.00000 0.00000 0.00000
|
|
3 3S -0.02837 0.21566 0.00000 0.00000 0.00000
|
|
4 4S -0.00803 -0.01687 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.43196 0.00000
|
|
6 5PY 0.00000 0.00000 0.43196 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.59604
|
|
8 6PX 0.00000 0.00000 0.00000 0.10127 0.00000
|
|
9 6PY 0.00000 0.00000 0.10127 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.48328
|
|
11 7PX 0.00000 0.00000 0.00000 -0.00483 0.00000
|
|
12 7PY 0.00000 0.00000 -0.00483 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.06609
|
|
14 8D 0 -0.00071 -0.00425 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 -0.02692 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 -0.02692 0.00000
|
|
19 9D 0 0.00161 0.00776 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 0.05767 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.05767 0.00000
|
|
24 2 H 1S 0.00023 0.20840 0.38442 0.00000 0.00000
|
|
25 2S 0.00941 0.05378 0.29910 0.00000 0.00000
|
|
26 3S 0.00098 0.00444 0.01030 0.00000 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.01198 0.00000
|
|
28 4PY 0.00043 -0.02816 -0.02044 0.00000 0.00000
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00000 0.02041
|
|
30 5PX 0.00000 0.00000 0.00000 -0.03269 0.00000
|
|
31 5PY -0.00282 -0.01218 -0.04829 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00407
|
|
33 3 H 1S 0.00023 0.20840 -0.19221 0.33292 0.00000
|
|
34 2S 0.00941 0.05378 -0.14955 0.25903 0.00000
|
|
35 3S 0.00098 0.00444 -0.00515 0.00892 0.00000
|
|
36 4PX 0.00037 -0.02438 0.01404 -0.01234 0.00000
|
|
37 4PY -0.00022 0.01408 0.00388 0.01404 0.00000
|
|
38 4PZ 0.00000 0.00000 0.00000 0.00000 0.02041
|
|
39 5PX -0.00244 -0.01055 0.00676 -0.04439 0.00000
|
|
40 5PY 0.00141 0.00609 -0.03659 0.00676 0.00000
|
|
41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00407
|
|
42 4 H 1S 0.00023 0.20840 -0.19221 -0.33292 0.00000
|
|
43 2S 0.00941 0.05378 -0.14955 -0.25903 0.00000
|
|
44 3S 0.00098 0.00444 -0.00515 -0.00892 0.00000
|
|
45 4PX -0.00037 0.02438 -0.01404 -0.01234 0.00000
|
|
46 4PY -0.00022 0.01408 0.00388 -0.01404 0.00000
|
|
47 4PZ 0.00000 0.00000 0.00000 0.00000 0.02041
|
|
48 5PX 0.00244 0.01055 -0.00676 -0.04439 0.00000
|
|
49 5PY 0.00141 0.00609 -0.03659 -0.00676 0.00000
|
|
50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00407
|
|
6 7 8 9 10
|
|
(A1')--V (E')--V (E')--V (A2")--V (E')--V
|
|
Eigenvalues -- 0.03745 0.05995 0.05995 0.11692 0.15074
|
|
1 1 C 1S -0.03808 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.03390 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.98455 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 3.19224 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 -0.06647 0.00000 0.00000
|
|
6 5PY 0.00000 -0.06647 0.00000 0.00000 0.09400
|
|
7 5PZ 0.00000 0.00000 0.00000 -0.16056 0.00000
|
|
8 6PX 0.00000 0.00000 -0.33783 0.00000 0.00000
|
|
9 6PY 0.00000 -0.33783 0.00000 0.00000 -1.66290
|
|
10 6PZ 0.00000 0.00000 0.00000 -0.17454 0.00000
|
|
11 7PX 0.00000 0.00000 -1.72522 0.00000 0.00000
|
|
12 7PY 0.00000 -1.72522 0.00000 0.00000 -4.26970
|
|
13 7PZ 0.00000 0.00000 0.00000 1.27406 0.00000
|
|
14 8D 0 0.00311 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 0.00822 0.00000 0.00000 -0.00824
|
|
18 8D-2 0.00000 0.00000 0.00822 0.00000 0.00000
|
|
19 9D 0 -0.09158 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 -0.09695 0.00000 0.00000 0.34238
|
|
23 9D-2 0.00000 0.00000 -0.09695 0.00000 0.00000
|
|
24 2 H 1S 0.00150 -0.03015 0.00000 0.00000 0.10927
|
|
25 2S -0.61234 0.36026 0.00000 0.00000 3.58120
|
|
26 3S -1.12464 4.83957 0.00000 0.00000 5.66228
|
|
27 4PX 0.00000 0.00000 -0.00432 0.00000 0.00000
|
|
28 4PY -0.00410 0.00426 0.00000 0.00000 -0.02088
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00902 0.00000
|
|
30 5PX 0.00000 0.00000 0.18450 0.00000 0.00000
|
|
31 5PY 0.14726 -0.16185 0.00000 0.00000 -0.80990
|
|
32 5PZ 0.00000 0.00000 0.00000 -0.16820 0.00000
|
|
33 3 H 1S 0.00150 0.01508 -0.02611 0.00000 -0.05464
|
|
34 2S -0.61234 -0.18013 0.31199 0.00000 -1.79060
|
|
35 3S -1.12464 -2.41979 4.19119 0.00000 -2.83114
|
|
36 4PX -0.00355 -0.00371 0.00211 0.00000 0.00424
|
|
37 4PY 0.00205 -0.00217 -0.00371 0.00000 -0.01353
|
|
38 4PZ 0.00000 0.00000 0.00000 0.00902 0.00000
|
|
39 5PX 0.12753 0.14998 -0.07526 0.00000 0.38971
|
|
40 5PY -0.07363 0.09791 0.14998 0.00000 -0.13490
|
|
41 5PZ 0.00000 0.00000 0.00000 -0.16820 0.00000
|
|
42 4 H 1S 0.00150 0.01508 0.02611 0.00000 -0.05464
|
|
43 2S -0.61234 -0.18013 -0.31199 0.00000 -1.79060
|
|
44 3S -1.12464 -2.41979 -4.19119 0.00000 -2.83114
|
|
45 4PX 0.00355 0.00371 0.00211 0.00000 -0.00424
|
|
46 4PY 0.00205 -0.00217 0.00371 0.00000 -0.01353
|
|
47 4PZ 0.00000 0.00000 0.00000 0.00902 0.00000
|
|
48 5PX -0.12753 -0.14998 -0.07526 0.00000 -0.38971
|
|
49 5PY -0.07363 0.09791 -0.14998 0.00000 -0.13490
|
|
50 5PZ 0.00000 0.00000 0.00000 -0.16820 0.00000
|
|
11 12 13 14 15
|
|
(E')--V (A1')--V (E')--V (E')--V (A1')--V
|
|
Eigenvalues -- 0.15074 0.17398 0.28474 0.28474 0.28652
|
|
1 1 C 1S 0.00000 0.03927 0.00000 0.00000 -0.08197
|
|
2 2S 0.00000 -0.28412 0.00000 0.00000 0.13789
|
|
3 3S 0.00000 2.58043 0.00000 0.00000 0.49301
|
|
4 4S 0.00000 7.89234 0.00000 0.00000 2.69042
|
|
5 5PX 0.09400 0.00000 0.00000 0.24591 0.00000
|
|
6 5PY 0.00000 0.00000 0.24591 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX -1.66290 0.00000 0.00000 0.18365 0.00000
|
|
9 6PY 0.00000 0.00000 0.18365 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX -4.26970 0.00000 0.00000 -1.18609 0.00000
|
|
12 7PY 0.00000 0.00000 -1.18609 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00730 0.00000 0.00000 0.01545
|
|
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 0.06278 0.00000 0.00000
|
|
18 8D-2 -0.00824 0.00000 0.00000 0.06278 0.00000
|
|
19 9D 0 0.00000 -0.29554 0.00000 0.00000 0.08549
|
|
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 -0.78540 0.00000 0.00000
|
|
23 9D-2 0.34238 0.00000 0.00000 -0.78540 0.00000
|
|
24 2 H 1S 0.00000 -0.01779 -0.09849 0.00000 -0.10702
|
|
25 2S 0.00000 -2.13041 -1.32254 0.00000 -1.17341
|
|
26 3S 0.00000 -1.53214 2.47818 0.00000 -0.25154
|
|
27 4PX -0.01109 0.00000 0.00000 0.01067 0.00000
|
|
28 4PY 0.00000 0.02303 -0.01489 0.00000 0.01663
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PX 0.09009 0.00000 0.00000 1.03573 0.00000
|
|
31 5PY 0.00000 0.53983 -0.44619 0.00000 -0.33410
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3 H 1S 0.09463 -0.01779 0.04924 -0.08529 -0.10702
|
|
34 2S 3.10141 -2.13041 0.66127 -1.14535 -1.17341
|
|
35 3S 4.90368 -1.53214 -1.23909 2.14617 -0.25154
|
|
36 4PX -0.01843 0.01994 0.01107 -0.00850 0.01440
|
|
37 4PY 0.00424 -0.01151 0.00428 0.01107 -0.00831
|
|
38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5PX -0.58490 0.46750 0.64169 -0.07571 -0.28934
|
|
40 5PY 0.38971 -0.26991 0.66525 0.64169 0.16705
|
|
41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 4 H 1S -0.09463 -0.01779 0.04924 0.08529 -0.10702
|
|
43 2S -3.10141 -2.13041 0.66127 1.14535 -1.17341
|
|
44 3S -4.90368 -1.53214 -1.23909 -2.14617 -0.25154
|
|
45 4PX -0.01843 -0.01994 -0.01107 -0.00850 -0.01440
|
|
46 4PY -0.00424 -0.01151 0.00428 -0.01107 -0.00831
|
|
47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 5PX -0.58490 -0.46750 -0.64169 -0.07571 0.28934
|
|
49 5PY -0.38971 -0.26991 0.66525 -0.64169 0.16705
|
|
50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(E")--V (E")--V (E')--V (E')--V (A2")--V
|
|
Eigenvalues -- 0.36132 0.36132 0.44473 0.44473 0.48526
|
|
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 -0.14840 0.00000
|
|
6 5PY 0.00000 0.00000 -0.14840 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.27533
|
|
8 6PX 0.00000 0.00000 0.00000 -4.73559 0.00000
|
|
9 6PY 0.00000 0.00000 -4.73559 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 2.06340
|
|
11 7PX 0.00000 0.00000 0.00000 -3.34132 0.00000
|
|
12 7PY 0.00000 0.00000 -3.34132 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.79023
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.03989 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.03989 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.08302 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.08302 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 -0.19196 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 -0.19196 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.64306 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.64306 0.00000
|
|
24 2 H 1S 0.00000 0.00000 -0.06470 0.00000 0.00000
|
|
25 2S 0.00000 0.00000 7.65076 0.00000 0.00000
|
|
26 3S 0.00000 0.00000 3.27998 0.00000 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 -0.00339 0.00000
|
|
28 4PY 0.00000 0.00000 -0.03987 0.00000 0.00000
|
|
29 4PZ 0.00000 -0.02267 0.00000 0.00000 0.03130
|
|
30 5PX 0.00000 0.00000 0.00000 1.06207 0.00000
|
|
31 5PY 0.00000 0.00000 -1.71646 0.00000 0.00000
|
|
32 5PZ 0.00000 1.24656 0.00000 0.00000 -1.34753
|
|
33 3 H 1S 0.00000 0.00000 0.03235 -0.05603 0.00000
|
|
34 2S 0.00000 0.00000 -3.82538 6.62575 0.00000
|
|
35 3S 0.00000 0.00000 -1.63999 2.84055 0.00000
|
|
36 4PX 0.00000 0.00000 0.01579 -0.03075 0.00000
|
|
37 4PY 0.00000 0.00000 -0.01251 0.01579 0.00000
|
|
38 4PZ -0.01963 0.01134 0.00000 0.00000 0.03130
|
|
39 5PX 0.00000 0.00000 1.20314 -1.02183 0.00000
|
|
40 5PY 0.00000 0.00000 0.36744 1.20314 0.00000
|
|
41 5PZ 1.07955 -0.62328 0.00000 0.00000 -1.34753
|
|
42 4 H 1S 0.00000 0.00000 0.03235 0.05603 0.00000
|
|
43 2S 0.00000 0.00000 -3.82538 -6.62575 0.00000
|
|
44 3S 0.00000 0.00000 -1.63999 -2.84055 0.00000
|
|
45 4PX 0.00000 0.00000 -0.01579 -0.03075 0.00000
|
|
46 4PY 0.00000 0.00000 -0.01251 -0.01579 0.00000
|
|
47 4PZ 0.01963 0.01134 0.00000 0.00000 0.03130
|
|
48 5PX 0.00000 0.00000 -1.20314 -1.02183 0.00000
|
|
49 5PY 0.00000 0.00000 0.36744 -1.20314 0.00000
|
|
50 5PZ -1.07955 -0.62328 0.00000 0.00000 -1.34753
|
|
21 22 23 24 25
|
|
(A2')--V (A1')--V (E')--V (E')--V (A1')--V
|
|
Eigenvalues -- 0.50911 0.53774 0.56651 0.56834 0.56834
|
|
1 1 C 1S 0.00000 -0.12011 0.00000 0.00000 -0.11513
|
|
2 2S 0.00000 -0.07817 0.00000 0.00000 -0.09754
|
|
3 3S 0.00000 6.99609 0.00000 0.00000 9.48177
|
|
4 4S 0.00000 7.66965 0.00000 0.00000 2.47969
|
|
5 5PX 0.00000 0.00000 0.00000 0.13132 0.00000
|
|
6 5PY 0.00000 0.00000 0.13132 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 -5.27628 0.00000
|
|
9 6PY 0.00000 0.00000 -5.27628 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 -0.03666 0.00000
|
|
12 7PY 0.00000 0.00000 -0.03666 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 -0.00051 0.00000 0.00000 -0.05275
|
|
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 -0.02122 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 -0.02122 0.00000
|
|
19 9D 0 0.00000 -1.35082 0.00000 0.00000 0.63024
|
|
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 2.30174 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 2.30174 0.00000
|
|
24 2 H 1S 0.00000 0.05058 -0.04571 0.00000 -0.04644
|
|
25 2S 0.00000 -4.40058 12.31240 0.00000 -3.19075
|
|
26 3S 0.00000 -1.05510 -0.20383 0.00000 -0.41511
|
|
27 4PX -0.03067 0.00000 0.00000 0.03534 0.00000
|
|
28 4PY 0.00000 0.00591 0.02086 0.00000 0.01054
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PX 1.25407 0.00000 0.00000 -2.04473 0.00000
|
|
31 5PY 0.00000 0.85659 -4.94458 0.00000 1.97108
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3 H 1S 0.00000 0.05058 0.02285 -0.03959 -0.04644
|
|
34 2S 0.00000 -4.40058 -6.15620 10.66285 -3.19075
|
|
35 3S 0.00000 -1.05510 0.10191 -0.17652 -0.41511
|
|
36 4PX 0.01534 0.00511 0.00627 0.02448 0.00912
|
|
37 4PY 0.02656 -0.00295 0.03172 0.00627 -0.00527
|
|
38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5PX -0.62704 0.74183 1.25567 -4.21962 1.70700
|
|
40 5PY -1.08606 -0.42829 -2.76969 1.25567 -0.98554
|
|
41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 4 H 1S 0.00000 0.05058 0.02285 0.03959 -0.04644
|
|
43 2S 0.00000 -4.40058 -6.15620 -10.66285 -3.19075
|
|
44 3S 0.00000 -1.05510 0.10191 0.17652 -0.41511
|
|
45 4PX 0.01534 -0.00511 -0.00627 0.02448 -0.00912
|
|
46 4PY -0.02656 -0.00295 0.03172 -0.00627 -0.00527
|
|
47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 5PX -0.62704 -0.74183 -1.25567 -4.21962 -1.70700
|
|
49 5PY 1.08606 -0.42829 -2.76969 -1.25567 -0.98554
|
|
50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
(E")--V (E")--V (E')--V (E')--V (A2")--V
|
|
Eigenvalues -- 0.62335 0.62335 0.66236 0.66236 0.90968
|
|
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 -0.35608 0.00000
|
|
6 5PY 0.00000 0.00000 -0.35608 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -1.02739
|
|
8 6PX 0.00000 0.00000 0.00000 -5.04857 0.00000
|
|
9 6PY 0.00000 0.00000 -5.04857 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 2.85032
|
|
11 7PX 0.00000 0.00000 0.00000 -1.64083 0.00000
|
|
12 7PY 0.00000 0.00000 -1.64083 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.09211
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 -0.06092 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.06092 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00549 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00549 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 2.37468 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 2.37468 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 -2.19278 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 -2.19278 0.00000
|
|
24 2 H 1S 0.00000 0.00000 0.19268 0.00000 0.00000
|
|
25 2S 0.00000 0.00000 5.95838 0.00000 0.00000
|
|
26 3S 0.00000 0.00000 2.27081 0.00000 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 -0.01640 0.00000
|
|
28 4PY 0.00000 0.00000 0.02727 0.00000 0.00000
|
|
29 4PZ 0.00000 0.01663 0.00000 0.00000 -0.07371
|
|
30 5PX 0.00000 0.00000 0.00000 2.10005 0.00000
|
|
31 5PY 0.00000 0.00000 -3.39418 0.00000 0.00000
|
|
32 5PZ 0.00000 -2.19855 0.00000 0.00000 -0.80877
|
|
33 3 H 1S 0.00000 0.00000 -0.09634 0.16686 0.00000
|
|
34 2S 0.00000 0.00000 -2.97919 5.16011 0.00000
|
|
35 3S 0.00000 0.00000 -1.13541 1.96658 0.00000
|
|
36 4PX 0.00000 0.00000 -0.01891 0.01636 0.00000
|
|
37 4PY 0.00000 0.00000 -0.00548 -0.01891 0.00000
|
|
38 4PZ 0.01440 -0.00831 0.00000 0.00000 -0.07371
|
|
39 5PX 0.00000 0.00000 2.37907 -2.02063 0.00000
|
|
40 5PY 0.00000 0.00000 0.72649 2.37907 0.00000
|
|
41 5PZ -1.90400 1.09928 0.00000 0.00000 -0.80877
|
|
42 4 H 1S 0.00000 0.00000 -0.09634 -0.16686 0.00000
|
|
43 2S 0.00000 0.00000 -2.97919 -5.16011 0.00000
|
|
44 3S 0.00000 0.00000 -1.13541 -1.96658 0.00000
|
|
45 4PX 0.00000 0.00000 0.01891 0.01636 0.00000
|
|
46 4PY 0.00000 0.00000 -0.00548 0.01891 0.00000
|
|
47 4PZ -0.01440 -0.00831 0.00000 0.00000 -0.07371
|
|
48 5PX 0.00000 0.00000 -2.37907 -2.02063 0.00000
|
|
49 5PY 0.00000 0.00000 0.72649 -2.37907 0.00000
|
|
50 5PZ 1.90400 1.09928 0.00000 0.00000 -0.80877
|
|
31 32 33 34 35
|
|
(A1')--V (E')--V (E')--V (E')--V (E')--V
|
|
Eigenvalues -- 0.92949 1.12128 1.12128 1.45236 1.45236
|
|
1 1 C 1S 0.07325 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.52245 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 1.41762 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 1.22340 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 -0.93313 0.00000 0.21561
|
|
6 5PY 0.00000 0.93313 0.00000 0.21561 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 7.94162 0.00000 -5.08490
|
|
9 6PY 0.00000 -7.94162 0.00000 -5.08490 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 1.84307 0.00000 -0.57849
|
|
12 7PY 0.00000 -1.84307 0.00000 -0.57849 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 -0.33378 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 0.26335 0.00000 -0.64658 0.00000
|
|
18 8D-2 0.00000 0.00000 -0.26335 0.00000 -0.64658
|
|
19 9D 0 0.43688 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 -1.30611 0.00000 3.79964 0.00000
|
|
23 9D-2 0.00000 0.00000 1.30611 0.00000 3.79964
|
|
24 2 H 1S 0.68596 -0.09501 0.00000 1.20873 0.00000
|
|
25 2S -1.16968 8.67996 0.00000 8.42860 0.00000
|
|
26 3S -0.07786 1.65258 0.00000 0.17849 0.00000
|
|
27 4PX 0.00000 0.00000 -0.00783 0.00000 -0.14405
|
|
28 4PY 0.19480 -0.33735 0.00000 0.07544 0.00000
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PX 0.00000 0.00000 -2.10112 0.00000 -1.55939
|
|
31 5PY 0.07130 -2.76337 0.00000 -1.90858 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3 H 1S 0.68596 0.04751 0.08228 -0.60437 1.04679
|
|
34 2S -1.16968 -4.33998 -7.51707 -4.21430 7.29938
|
|
35 3S -0.07786 -0.82629 -1.43118 -0.08925 0.15458
|
|
36 4PX 0.16870 0.14947 0.25106 -0.09504 0.02057
|
|
37 4PY -0.09740 -0.07846 -0.14947 -0.08918 -0.09504
|
|
38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5PX 0.06175 2.10639 1.54725 0.15120 -1.82128
|
|
40 5PY -0.03565 0.88500 -2.10639 -1.64669 0.15120
|
|
41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 4 H 1S 0.68596 0.04751 -0.08228 -0.60437 -1.04679
|
|
43 2S -1.16968 -4.33998 7.51707 -4.21430 -7.29938
|
|
44 3S -0.07786 -0.82629 1.43118 -0.08925 -0.15458
|
|
45 4PX -0.16870 -0.14947 0.25106 0.09504 0.02057
|
|
46 4PY -0.09740 -0.07846 0.14947 -0.08918 0.09504
|
|
47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 5PX -0.06175 -2.10639 1.54725 -0.15120 -1.82128
|
|
49 5PY -0.03565 0.88500 2.10639 -1.64669 -0.15120
|
|
50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
(E")--V (E")--V (A1')--V (A2')--V (A2")--V
|
|
Eigenvalues -- 1.51819 1.51819 1.74618 1.83246 1.96648
|
|
1 1 C 1S 0.00000 0.00000 -0.14578 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -1.93308 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 11.94213 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 5.17873 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.39767
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.39999
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.28916
|
|
14 8D 0 0.00000 0.00000 0.70296 0.00000 0.00000
|
|
15 8D+1 -0.75765 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.75765 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 -1.17195 0.00000 0.00000
|
|
20 9D+1 0.81565 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.81565 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 0.00000 0.00000 -0.16344 0.00000 0.00000
|
|
25 2S 0.00000 0.00000 -4.79674 0.00000 0.00000
|
|
26 3S 0.00000 0.00000 -0.64229 0.00000 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.66395 0.00000
|
|
28 4PY 0.00000 0.00000 0.21168 0.00000 0.00000
|
|
29 4PZ 0.00000 -0.49860 0.00000 0.00000 0.69228
|
|
30 5PX 0.00000 0.00000 0.00000 -0.55362 0.00000
|
|
31 5PY 0.00000 0.00000 1.19758 0.00000 0.00000
|
|
32 5PZ 0.00000 -0.17909 0.00000 0.00000 -0.42864
|
|
33 3 H 1S 0.00000 0.00000 -0.16344 0.00000 0.00000
|
|
34 2S 0.00000 0.00000 -4.79674 0.00000 0.00000
|
|
35 3S 0.00000 0.00000 -0.64229 0.00000 0.00000
|
|
36 4PX 0.00000 0.00000 0.18332 -0.33198 0.00000
|
|
37 4PY 0.00000 0.00000 -0.10584 -0.57500 0.00000
|
|
38 4PZ -0.43180 0.24930 0.00000 0.00000 0.69228
|
|
39 5PX 0.00000 0.00000 1.03713 0.27681 0.00000
|
|
40 5PY 0.00000 0.00000 -0.59879 0.47945 0.00000
|
|
41 5PZ -0.15510 0.08954 0.00000 0.00000 -0.42864
|
|
42 4 H 1S 0.00000 0.00000 -0.16344 0.00000 0.00000
|
|
43 2S 0.00000 0.00000 -4.79674 0.00000 0.00000
|
|
44 3S 0.00000 0.00000 -0.64229 0.00000 0.00000
|
|
45 4PX 0.00000 0.00000 -0.18332 -0.33198 0.00000
|
|
46 4PY 0.00000 0.00000 -0.10584 0.57500 0.00000
|
|
47 4PZ 0.43180 0.24930 0.00000 0.00000 0.69228
|
|
48 5PX 0.00000 0.00000 -1.03713 0.27681 0.00000
|
|
49 5PY 0.00000 0.00000 -0.59879 -0.47945 0.00000
|
|
50 5PZ 0.15510 0.08954 0.00000 0.00000 -0.42864
|
|
41 42 43 44 45
|
|
(E')--V (E')--V (A1')--V (E")--V (E")--V
|
|
Eigenvalues -- 1.98055 1.98055 2.10585 2.27235 2.27235
|
|
1 1 C 1S 0.00000 0.00000 -0.21203 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -2.37320 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 14.27056 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 3.21374 0.00000 0.00000
|
|
5 5PX 0.00000 0.26075 0.00000 0.00000 0.00000
|
|
6 5PY 0.26075 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 -7.14878 0.00000 0.00000 0.00000
|
|
9 6PY -7.14878 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 -0.41287 0.00000 0.00000 0.00000
|
|
12 7PY -0.41287 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 -0.91751 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 1.12389 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 1.12389
|
|
17 8D+2 0.37329 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.37329 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.35011 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 -0.70701 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.70701
|
|
22 9D+2 0.62399 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.62399 0.00000 0.00000 0.00000
|
|
24 2 H 1S 1.08702 0.00000 -0.83080 0.00000 0.00000
|
|
25 2S 9.17263 0.00000 -4.42409 0.00000 0.00000
|
|
26 3S 0.23521 0.00000 -0.41158 0.00000 0.00000
|
|
27 4PX 0.00000 0.70992 0.00000 0.00000 0.00000
|
|
28 4PY 0.25249 0.00000 -0.04287 0.00000 0.00000
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00000 -0.94107
|
|
30 5PX 0.00000 0.04799 0.00000 0.00000 0.00000
|
|
31 5PY -3.38057 0.00000 1.72765 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00000 0.79890
|
|
33 3 H 1S -0.54351 0.94139 -0.83080 0.00000 0.00000
|
|
34 2S -4.58631 7.94373 -4.42409 0.00000 0.00000
|
|
35 3S -0.11761 0.20370 -0.41158 0.00000 0.00000
|
|
36 4PX 0.19807 0.36684 -0.03712 0.00000 0.00000
|
|
37 4PY 0.59556 0.19807 0.02143 0.00000 0.00000
|
|
38 4PZ 0.00000 0.00000 0.00000 -0.81499 0.47053
|
|
39 5PX 1.48461 -2.52343 1.49618 0.00000 0.00000
|
|
40 5PY -0.80915 1.48461 -0.86382 0.00000 0.00000
|
|
41 5PZ 0.00000 0.00000 0.00000 0.69187 -0.39945
|
|
42 4 H 1S -0.54351 -0.94139 -0.83080 0.00000 0.00000
|
|
43 2S -4.58631 -7.94373 -4.42409 0.00000 0.00000
|
|
44 3S -0.11761 -0.20370 -0.41158 0.00000 0.00000
|
|
45 4PX -0.19807 0.36684 0.03712 0.00000 0.00000
|
|
46 4PY 0.59556 -0.19807 0.02143 0.00000 0.00000
|
|
47 4PZ 0.00000 0.00000 0.00000 0.81499 0.47053
|
|
48 5PX -1.48461 -2.52343 -1.49618 0.00000 0.00000
|
|
49 5PY -0.80915 -1.48461 -0.86382 0.00000 0.00000
|
|
50 5PZ 0.00000 0.00000 0.00000 -0.69187 -0.39945
|
|
46 47 48 49 50
|
|
(E')--V (E')--V (A1')--V (E')--V (E')--V
|
|
Eigenvalues -- 2.48420 2.48420 2.82594 3.01096 3.01096
|
|
1 1 C 1S 0.00000 0.00000 -0.06348 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 1.25388 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 3.10291 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.56991 0.00000 0.00000
|
|
5 5PX 0.00000 0.88176 0.00000 0.00000 1.16372
|
|
6 5PY 0.88176 0.00000 0.00000 1.16372 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 -1.85631 0.00000 0.00000 3.38287
|
|
9 6PY -1.85631 0.00000 0.00000 3.38287 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 -0.40872 0.00000 0.00000 0.66319
|
|
12 7PY -0.40872 0.00000 0.00000 0.66319 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.98246 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 0.49335 0.00000 0.00000 -1.82242 0.00000
|
|
18 8D-2 0.00000 0.49335 0.00000 0.00000 -1.82242
|
|
19 9D 0 0.00000 0.00000 0.00804 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 0.90476 0.00000 0.00000 0.30787 0.00000
|
|
23 9D-2 0.00000 0.90476 0.00000 0.00000 0.30787
|
|
24 2 H 1S 0.27637 0.00000 -0.93506 -1.75856 0.00000
|
|
25 2S 2.79653 0.00000 -0.96892 -3.06082 0.00000
|
|
26 3S 0.50478 0.00000 -0.02576 -0.58031 0.00000
|
|
27 4PX 0.00000 -0.76572 0.00000 0.00000 0.54805
|
|
28 4PY 0.76069 0.00000 1.02026 1.24335 0.00000
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PX 0.00000 -0.16886 0.00000 0.00000 -0.82311
|
|
31 5PY -0.99049 0.00000 0.15175 0.81702 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3 H 1S -0.13818 0.23934 -0.93506 0.87928 -1.52296
|
|
34 2S -1.39826 2.42187 -0.96892 1.53041 -2.65075
|
|
35 3S -0.25239 0.43715 -0.02576 0.29016 -0.50257
|
|
36 4PX -0.66095 0.37908 0.88357 -0.30107 1.06952
|
|
37 4PY -0.38412 -0.66095 -0.51013 0.72187 -0.30107
|
|
38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5PX 0.35577 -0.78508 0.13142 -0.71020 0.40699
|
|
40 5PY -0.37427 0.35577 -0.07588 -0.41308 -0.71020
|
|
41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 4 H 1S -0.13818 -0.23934 -0.93506 0.87928 1.52296
|
|
43 2S -1.39826 -2.42187 -0.96892 1.53041 2.65075
|
|
44 3S -0.25239 -0.43715 -0.02576 0.29016 0.50257
|
|
45 4PX 0.66095 0.37908 -0.88357 0.30107 1.06952
|
|
46 4PY -0.38412 0.66095 -0.51013 0.72187 0.30107
|
|
47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
48 5PX -0.35577 -0.78508 -0.13142 0.71020 0.40699
|
|
49 5PY -0.37427 -0.35577 -0.07588 -0.41308 0.71020
|
|
50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.03132
|
|
2 2S -0.05246 0.14715
|
|
3 3S -0.06922 0.08204 0.04732
|
|
4 4S -0.00481 -0.00662 -0.00341 0.00035
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.18659
|
|
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 0.04374
|
|
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 -0.00209
|
|
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 0.00010 -0.00164 -0.00090 0.00008 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 -0.01163
|
|
19 9D 0 0.00013 0.00300 0.00163 -0.00014 0.00000
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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 0.02491
|
|
24 2 H 1S -0.03931 0.07984 0.04494 -0.00352 0.00000
|
|
25 2S -0.00081 0.02079 0.01133 -0.00098 0.00000
|
|
26 3S 0.00014 0.00172 0.00093 -0.00008 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00518
|
|
28 4PY 0.00577 -0.01078 -0.00608 0.00047 0.00000
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 -0.01412
|
|
31 5PY -0.00050 -0.00472 -0.00255 0.00023 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3 H 1S -0.03931 0.07984 0.04494 -0.00352 0.14381
|
|
34 2S -0.00081 0.02079 0.01133 -0.00098 0.11189
|
|
35 3S 0.00014 0.00172 0.00093 -0.00008 0.00385
|
|
36 4PX 0.00500 -0.00933 -0.00527 0.00041 -0.00533
|
|
37 4PY -0.00289 0.00539 0.00304 -0.00024 0.00607
|
|
38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5PX -0.00043 -0.00409 -0.00221 0.00020 -0.01917
|
|
40 5PY 0.00025 0.00236 0.00127 -0.00011 0.00292
|
|
41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 4 H 1S -0.03931 0.07984 0.04494 -0.00352 -0.14381
|
|
43 2S -0.00081 0.02079 0.01133 -0.00098 -0.11189
|
|
44 3S 0.00014 0.00172 0.00093 -0.00008 -0.00385
|
|
45 4PX -0.00500 0.00933 0.00527 -0.00041 -0.00533
|
|
46 4PY -0.00289 0.00539 0.00304 -0.00024 -0.00607
|
|
47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 5PX 0.00043 0.00409 0.00221 -0.00020 -0.01917
|
|
49 5PY 0.00025 0.00236 0.00127 -0.00011 -0.00292
|
|
50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.18659
|
|
7 5PZ 0.00000 0.35526
|
|
8 6PX 0.00000 0.00000 0.01026
|
|
9 6PY 0.04374 0.00000 0.00000 0.01026
|
|
10 6PZ 0.00000 0.28805 0.00000 0.00000 0.23356
|
|
11 7PX 0.00000 0.00000 -0.00049 0.00000 0.00000
|
|
12 7PY -0.00209 0.00000 0.00000 -0.00049 0.00000
|
|
13 7PZ 0.00000 0.03939 0.00000 0.00000 0.03194
|
|
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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|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 -0.01163 0.00000 0.00000 -0.00273 0.00000
|
|
18 8D-2 0.00000 0.00000 -0.00273 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.02491 0.00000 0.00000 0.00584 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00584 0.00000 0.00000
|
|
24 2 H 1S 0.16605 0.00000 0.00000 0.03893 0.00000
|
|
25 2S 0.12920 0.00000 0.00000 0.03029 0.00000
|
|
26 3S 0.00445 0.00000 0.00000 0.00104 0.00000
|
|
27 4PX 0.00000 0.00000 0.00121 0.00000 0.00000
|
|
28 4PY -0.00883 0.00000 0.00000 -0.00207 0.00000
|
|
29 4PZ 0.00000 0.01217 0.00000 0.00000 0.00987
|
|
30 5PX 0.00000 0.00000 -0.00331 0.00000 0.00000
|
|
31 5PY -0.02086 0.00000 0.00000 -0.00489 0.00000
|
|
32 5PZ 0.00000 0.00242 0.00000 0.00000 0.00197
|
|
33 3 H 1S -0.08303 0.00000 0.03371 -0.01946 0.00000
|
|
34 2S -0.06460 0.00000 0.02623 -0.01514 0.00000
|
|
35 3S -0.00222 0.00000 0.00090 -0.00052 0.00000
|
|
36 4PX 0.00607 0.00000 -0.00125 0.00142 0.00000
|
|
37 4PY 0.00167 0.00000 0.00142 0.00039 0.00000
|
|
38 4PZ 0.00000 0.01217 0.00000 0.00000 0.00987
|
|
39 5PX 0.00292 0.00000 -0.00450 0.00068 0.00000
|
|
40 5PY -0.01580 0.00000 0.00068 -0.00371 0.00000
|
|
41 5PZ 0.00000 0.00242 0.00000 0.00000 0.00197
|
|
42 4 H 1S -0.08303 0.00000 -0.03371 -0.01946 0.00000
|
|
43 2S -0.06460 0.00000 -0.02623 -0.01514 0.00000
|
|
44 3S -0.00222 0.00000 -0.00090 -0.00052 0.00000
|
|
45 4PX -0.00607 0.00000 -0.00125 -0.00142 0.00000
|
|
46 4PY 0.00167 0.00000 -0.00142 0.00039 0.00000
|
|
47 4PZ 0.00000 0.01217 0.00000 0.00000 0.00987
|
|
48 5PX -0.00292 0.00000 -0.00450 -0.00068 0.00000
|
|
49 5PY -0.01580 0.00000 -0.00068 -0.00371 0.00000
|
|
50 5PZ 0.00000 0.00242 0.00000 0.00000 0.00197
|
|
11 12 13 14 15
|
|
11 7PX 0.00002
|
|
12 7PY 0.00000 0.00002
|
|
13 7PZ 0.00000 0.00000 0.00437
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00002
|
|
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 0.00013 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00013 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 -0.00003 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 -0.00028 0.00000 0.00000 0.00000
|
|
23 9D-2 -0.00028 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 -0.00186 0.00000 -0.00089 0.00000
|
|
25 2S 0.00000 -0.00144 0.00000 -0.00024 0.00000
|
|
26 3S 0.00000 -0.00005 0.00000 -0.00002 0.00000
|
|
27 4PX -0.00006 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY 0.00000 0.00010 0.00000 0.00012 0.00000
|
|
29 4PZ 0.00000 0.00000 0.00135 0.00000 0.00000
|
|
30 5PX 0.00016 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 0.00023 0.00000 0.00005 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00027 0.00000 0.00000
|
|
33 3 H 1S -0.00161 0.00093 0.00000 -0.00089 0.00000
|
|
34 2S -0.00125 0.00072 0.00000 -0.00024 0.00000
|
|
35 3S -0.00004 0.00002 0.00000 -0.00002 0.00000
|
|
36 4PX 0.00006 -0.00007 0.00000 0.00010 0.00000
|
|
37 4PY -0.00007 -0.00002 0.00000 -0.00006 0.00000
|
|
38 4PZ 0.00000 0.00000 0.00135 0.00000 0.00000
|
|
39 5PX 0.00021 -0.00003 0.00000 0.00005 0.00000
|
|
40 5PY -0.00003 0.00018 0.00000 -0.00003 0.00000
|
|
41 5PZ 0.00000 0.00000 0.00027 0.00000 0.00000
|
|
42 4 H 1S 0.00161 0.00093 0.00000 -0.00089 0.00000
|
|
43 2S 0.00125 0.00072 0.00000 -0.00024 0.00000
|
|
44 3S 0.00004 0.00002 0.00000 -0.00002 0.00000
|
|
45 4PX 0.00006 0.00007 0.00000 -0.00010 0.00000
|
|
46 4PY 0.00007 -0.00002 0.00000 -0.00006 0.00000
|
|
47 4PZ 0.00000 0.00000 0.00135 0.00000 0.00000
|
|
48 5PX 0.00021 0.00003 0.00000 -0.00005 0.00000
|
|
49 5PY 0.00003 0.00018 0.00000 -0.00003 0.00000
|
|
50 5PZ 0.00000 0.00000 0.00027 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00072
|
|
18 8D-2 0.00000 0.00000 0.00072
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00006
|
|
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 -0.00155 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 -0.00155 0.00000 0.00000
|
|
24 2 H 1S 0.00000 -0.01035 0.00000 0.00162 0.00000
|
|
25 2S 0.00000 -0.00805 0.00000 0.00043 0.00000
|
|
26 3S 0.00000 -0.00028 0.00000 0.00004 0.00000
|
|
27 4PX 0.00000 0.00000 -0.00032 0.00000 0.00000
|
|
28 4PY 0.00000 0.00055 0.00000 -0.00022 0.00000
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PX 0.00000 0.00000 0.00088 0.00000 0.00000
|
|
31 5PY 0.00000 0.00130 0.00000 -0.00010 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3 H 1S 0.00000 0.00517 -0.00896 0.00162 0.00000
|
|
34 2S 0.00000 0.00403 -0.00697 0.00043 0.00000
|
|
35 3S 0.00000 0.00014 -0.00024 0.00004 0.00000
|
|
36 4PX 0.00000 -0.00038 0.00033 -0.00019 0.00000
|
|
37 4PY 0.00000 -0.00010 -0.00038 0.00011 0.00000
|
|
38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5PX 0.00000 -0.00018 0.00119 -0.00009 0.00000
|
|
40 5PY 0.00000 0.00098 -0.00018 0.00005 0.00000
|
|
41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 4 H 1S 0.00000 0.00517 0.00896 0.00162 0.00000
|
|
43 2S 0.00000 0.00403 0.00697 0.00043 0.00000
|
|
44 3S 0.00000 0.00014 0.00024 0.00004 0.00000
|
|
45 4PX 0.00000 0.00038 0.00033 0.00019 0.00000
|
|
46 4PY 0.00000 -0.00010 0.00038 0.00011 0.00000
|
|
47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 5PX 0.00000 0.00018 0.00119 0.00009 0.00000
|
|
49 5PY 0.00000 0.00098 0.00018 0.00005 0.00000
|
|
50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000 0.00333
|
|
23 9D-2 0.00000 0.00000 0.00333
|
|
24 2 H 1S 0.00000 0.02217 0.00000 0.19121
|
|
25 2S 0.00000 0.01725 0.00000 0.12619 0.09244
|
|
26 3S 0.00000 0.00059 0.00000 0.00488 0.00333
|
|
27 4PX 0.00000 0.00000 0.00069 0.00000 0.00000
|
|
28 4PY 0.00000 -0.00118 0.00000 -0.01373 -0.00762
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PX 0.00000 0.00000 -0.00189 0.00000 0.00000
|
|
31 5PY 0.00000 -0.00279 0.00000 -0.02110 -0.01513
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3 H 1S 0.00000 -0.01109 0.01920 -0.03046 -0.04628
|
|
34 2S 0.00000 -0.00863 0.01494 -0.04628 -0.04175
|
|
35 3S 0.00000 -0.00030 0.00051 -0.00105 -0.00129
|
|
36 4PX 0.00000 0.00081 -0.00071 0.00032 0.00289
|
|
37 4PY 0.00000 0.00022 0.00081 0.00442 0.00191
|
|
38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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39 5PX 0.00000 0.00039 -0.00256 0.00040 0.00143
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40 5PY 0.00000 -0.00211 0.00039 -0.01279 -0.01060
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41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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42 4 H 1S 0.00000 -0.01109 -0.01920 -0.03046 -0.04628
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43 2S 0.00000 -0.00863 -0.01494 -0.04628 -0.04175
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44 3S 0.00000 -0.00030 -0.00051 -0.00105 -0.00129
|
|
45 4PX 0.00000 -0.00081 -0.00071 -0.00032 -0.00289
|
|
46 4PY 0.00000 0.00022 -0.00081 0.00442 0.00191
|
|
47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 5PX 0.00000 -0.00039 -0.00256 -0.00040 -0.00143
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49 5PY 0.00000 -0.00211 -0.00039 -0.01279 -0.01060
|
|
50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 3S 0.00013
|
|
27 4PX 0.00000 0.00014
|
|
28 4PY -0.00034 0.00000 0.00121
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00042
|
|
30 5PX 0.00000 -0.00039 0.00000 0.00000 0.00107
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31 5PY -0.00055 0.00000 0.00133 0.00000 0.00000
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32 5PZ 0.00000 0.00000 0.00000 0.00008 0.00000
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|
33 3 H 1S -0.00105 0.00399 -0.00194 0.00000 -0.01088
|
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34 2S -0.00129 0.00310 0.00155 0.00000 -0.00847
|
|
35 3S -0.00003 0.00011 -0.00002 0.00000 -0.00029
|
|
36 4PX 0.00004 -0.00015 0.00040 0.00000 0.00040
|
|
37 4PY 0.00010 0.00017 -0.00048 0.00000 -0.00046
|
|
38 4PZ 0.00000 0.00000 0.00000 0.00042 0.00000
|
|
39 5PX 0.00002 -0.00053 0.00016 0.00000 0.00145
|
|
40 5PY -0.00035 0.00008 0.00058 0.00000 -0.00022
|
|
41 5PZ 0.00000 0.00000 0.00000 0.00008 0.00000
|
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42 4 H 1S -0.00105 -0.00399 -0.00194 0.00000 0.01088
|
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43 2S -0.00129 -0.00310 0.00155 0.00000 0.00847
|
|
44 3S -0.00003 -0.00011 -0.00002 0.00000 0.00029
|
|
45 4PX -0.00004 -0.00015 -0.00040 0.00000 0.00040
|
|
46 4PY 0.00010 -0.00017 -0.00048 0.00000 0.00046
|
|
47 4PZ 0.00000 0.00000 0.00000 0.00042 0.00000
|
|
48 5PX -0.00002 -0.00053 -0.00016 0.00000 0.00145
|
|
49 5PY -0.00035 -0.00008 0.00058 0.00000 0.00022
|
|
50 5PZ 0.00000 0.00000 0.00000 0.00008 0.00000
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|
31 32 33 34 35
|
|
31 5PY 0.00249
|
|
32 5PZ 0.00000 0.00002
|
|
33 3 H 1S 0.00674 0.00000 0.19121
|
|
34 2S 0.00654 0.00000 0.12619 0.09244
|
|
35 3S 0.00019 0.00000 0.00488 0.00333 0.00013
|
|
36 4PX -0.00038 0.00000 -0.01189 -0.00660 -0.00029
|
|
37 4PY -0.00036 0.00000 0.00686 0.00381 0.00017
|
|
38 4PZ 0.00000 0.00008 0.00000 0.00000 0.00000
|
|
39 5PX -0.00019 0.00000 -0.01828 -0.01310 -0.00048
|
|
40 5PY 0.00169 0.00000 0.01055 0.00756 0.00028
|
|
41 5PZ 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
42 4 H 1S 0.00674 0.00000 -0.03046 -0.04628 -0.00105
|
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43 2S 0.00654 0.00000 -0.04628 -0.04175 -0.00129
|
|
44 3S 0.00019 0.00000 -0.00105 -0.00129 -0.00003
|
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45 4PX 0.00038 0.00000 0.00367 0.00021 0.00007
|
|
46 4PY -0.00036 0.00000 -0.00249 -0.00346 -0.00008
|
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47 4PZ 0.00000 0.00008 0.00000 0.00000 0.00000
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48 5PX 0.00019 0.00000 -0.01128 -0.00990 -0.00031
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49 5PY 0.00169 0.00000 0.00605 0.00406 0.00016
|
|
50 5PZ 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 4PX 0.00094
|
|
37 4PY -0.00046 0.00041
|
|
38 4PZ 0.00000 0.00000 0.00042
|
|
39 5PX 0.00090 -0.00075 0.00000 0.00213
|
|
40 5PY -0.00075 0.00004 0.00000 -0.00061 0.00142
|
|
41 5PZ 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
42 4 H 1S -0.00367 -0.00249 0.00000 0.01128 0.00605
|
|
43 2S -0.00021 -0.00346 0.00000 0.00990 0.00406
|
|
44 3S -0.00007 -0.00008 0.00000 0.00031 0.00016
|
|
45 4PX -0.00064 0.00012 0.00000 0.00020 0.00058
|
|
46 4PY -0.00012 0.00002 0.00000 0.00050 -0.00015
|
|
47 4PZ 0.00000 0.00000 0.00042 0.00000 0.00000
|
|
48 5PX 0.00020 -0.00050 0.00000 0.00181 0.00001
|
|
49 5PY -0.00058 -0.00015 0.00000 -0.00001 0.00133
|
|
50 5PZ 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 5PZ 0.00002
|
|
42 4 H 1S 0.00000 0.19121
|
|
43 2S 0.00000 0.12619 0.09244
|
|
44 3S 0.00000 0.00488 0.00333 0.00013
|
|
45 4PX 0.00000 0.01189 0.00660 0.00029 0.00094
|
|
46 4PY 0.00000 0.00686 0.00381 0.00017 0.00046
|
|
47 4PZ 0.00008 0.00000 0.00000 0.00000 0.00000
|
|
48 5PX 0.00000 0.01828 0.01310 0.00048 0.00090
|
|
49 5PY 0.00000 0.01055 0.00756 0.00028 0.00075
|
|
50 5PZ 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 4PY 0.00041
|
|
47 4PZ 0.00000 0.00042
|
|
48 5PX 0.00075 0.00000 0.00213
|
|
49 5PY 0.00004 0.00000 0.00061 0.00142
|
|
50 5PZ 0.00000 0.00008 0.00000 0.00000 0.00002
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.03132
|
|
2 2S -0.05246 0.14715
|
|
3 3S -0.06922 0.08204 0.04732
|
|
4 4S -0.00481 -0.00662 -0.00341 0.00035
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.18659
|
|
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 0.04374
|
|
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 -0.00209
|
|
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 0.00010 -0.00164 -0.00090 0.00008 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 -0.01163
|
|
19 9D 0 0.00013 0.00300 0.00163 -0.00014 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 0.02491
|
|
24 2 H 1S -0.03931 0.07984 0.04494 -0.00352 0.00000
|
|
25 2S -0.00081 0.02079 0.01133 -0.00098 0.00000
|
|
26 3S 0.00014 0.00172 0.00093 -0.00008 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00518
|
|
28 4PY 0.00577 -0.01078 -0.00608 0.00047 0.00000
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 -0.01412
|
|
31 5PY -0.00050 -0.00472 -0.00255 0.00023 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3 H 1S -0.03931 0.07984 0.04494 -0.00352 0.14381
|
|
34 2S -0.00081 0.02079 0.01133 -0.00098 0.11189
|
|
35 3S 0.00014 0.00172 0.00093 -0.00008 0.00385
|
|
36 4PX 0.00500 -0.00933 -0.00527 0.00041 -0.00533
|
|
37 4PY -0.00289 0.00539 0.00304 -0.00024 0.00607
|
|
38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5PX -0.00043 -0.00409 -0.00221 0.00020 -0.01917
|
|
40 5PY 0.00025 0.00236 0.00127 -0.00011 0.00292
|
|
41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 4 H 1S -0.03931 0.07984 0.04494 -0.00352 -0.14381
|
|
43 2S -0.00081 0.02079 0.01133 -0.00098 -0.11189
|
|
44 3S 0.00014 0.00172 0.00093 -0.00008 -0.00385
|
|
45 4PX -0.00500 0.00933 0.00527 -0.00041 -0.00533
|
|
46 4PY -0.00289 0.00539 0.00304 -0.00024 -0.00607
|
|
47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 5PX 0.00043 0.00409 0.00221 -0.00020 -0.01917
|
|
49 5PY 0.00025 0.00236 0.00127 -0.00011 -0.00292
|
|
50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.18659
|
|
7 5PZ 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.01026
|
|
9 6PY 0.04374 0.00000 0.00000 0.01026
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 -0.00049 0.00000 0.00000
|
|
12 7PY -0.00209 0.00000 0.00000 -0.00049 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 -0.01163 0.00000 0.00000 -0.00273 0.00000
|
|
18 8D-2 0.00000 0.00000 -0.00273 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 0.02491 0.00000 0.00000 0.00584 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00584 0.00000 0.00000
|
|
24 2 H 1S 0.16605 0.00000 0.00000 0.03893 0.00000
|
|
25 2S 0.12920 0.00000 0.00000 0.03029 0.00000
|
|
26 3S 0.00445 0.00000 0.00000 0.00104 0.00000
|
|
27 4PX 0.00000 0.00000 0.00121 0.00000 0.00000
|
|
28 4PY -0.00883 0.00000 0.00000 -0.00207 0.00000
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PX 0.00000 0.00000 -0.00331 0.00000 0.00000
|
|
31 5PY -0.02086 0.00000 0.00000 -0.00489 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3 H 1S -0.08303 0.00000 0.03371 -0.01946 0.00000
|
|
34 2S -0.06460 0.00000 0.02623 -0.01514 0.00000
|
|
35 3S -0.00222 0.00000 0.00090 -0.00052 0.00000
|
|
36 4PX 0.00607 0.00000 -0.00125 0.00142 0.00000
|
|
37 4PY 0.00167 0.00000 0.00142 0.00039 0.00000
|
|
38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5PX 0.00292 0.00000 -0.00450 0.00068 0.00000
|
|
40 5PY -0.01580 0.00000 0.00068 -0.00371 0.00000
|
|
41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 4 H 1S -0.08303 0.00000 -0.03371 -0.01946 0.00000
|
|
43 2S -0.06460 0.00000 -0.02623 -0.01514 0.00000
|
|
44 3S -0.00222 0.00000 -0.00090 -0.00052 0.00000
|
|
45 4PX -0.00607 0.00000 -0.00125 -0.00142 0.00000
|
|
46 4PY 0.00167 0.00000 -0.00142 0.00039 0.00000
|
|
47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 5PX -0.00292 0.00000 -0.00450 -0.00068 0.00000
|
|
49 5PY -0.01580 0.00000 -0.00068 -0.00371 0.00000
|
|
50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00002
|
|
12 7PY 0.00000 0.00002
|
|
13 7PZ 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00002
|
|
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 0.00013 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00013 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 -0.00003 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 -0.00028 0.00000 0.00000 0.00000
|
|
23 9D-2 -0.00028 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 -0.00186 0.00000 -0.00089 0.00000
|
|
25 2S 0.00000 -0.00144 0.00000 -0.00024 0.00000
|
|
26 3S 0.00000 -0.00005 0.00000 -0.00002 0.00000
|
|
27 4PX -0.00006 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY 0.00000 0.00010 0.00000 0.00012 0.00000
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PX 0.00016 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 0.00023 0.00000 0.00005 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3 H 1S -0.00161 0.00093 0.00000 -0.00089 0.00000
|
|
34 2S -0.00125 0.00072 0.00000 -0.00024 0.00000
|
|
35 3S -0.00004 0.00002 0.00000 -0.00002 0.00000
|
|
36 4PX 0.00006 -0.00007 0.00000 0.00010 0.00000
|
|
37 4PY -0.00007 -0.00002 0.00000 -0.00006 0.00000
|
|
38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5PX 0.00021 -0.00003 0.00000 0.00005 0.00000
|
|
40 5PY -0.00003 0.00018 0.00000 -0.00003 0.00000
|
|
41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 4 H 1S 0.00161 0.00093 0.00000 -0.00089 0.00000
|
|
43 2S 0.00125 0.00072 0.00000 -0.00024 0.00000
|
|
44 3S 0.00004 0.00002 0.00000 -0.00002 0.00000
|
|
45 4PX 0.00006 0.00007 0.00000 -0.00010 0.00000
|
|
46 4PY 0.00007 -0.00002 0.00000 -0.00006 0.00000
|
|
47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 5PX 0.00021 0.00003 0.00000 -0.00005 0.00000
|
|
49 5PY 0.00003 0.00018 0.00000 -0.00003 0.00000
|
|
50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00072
|
|
18 8D-2 0.00000 0.00000 0.00072
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00006
|
|
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 -0.00155 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 -0.00155 0.00000 0.00000
|
|
24 2 H 1S 0.00000 -0.01035 0.00000 0.00162 0.00000
|
|
25 2S 0.00000 -0.00805 0.00000 0.00043 0.00000
|
|
26 3S 0.00000 -0.00028 0.00000 0.00004 0.00000
|
|
27 4PX 0.00000 0.00000 -0.00032 0.00000 0.00000
|
|
28 4PY 0.00000 0.00055 0.00000 -0.00022 0.00000
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PX 0.00000 0.00000 0.00088 0.00000 0.00000
|
|
31 5PY 0.00000 0.00130 0.00000 -0.00010 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3 H 1S 0.00000 0.00517 -0.00896 0.00162 0.00000
|
|
34 2S 0.00000 0.00403 -0.00697 0.00043 0.00000
|
|
35 3S 0.00000 0.00014 -0.00024 0.00004 0.00000
|
|
36 4PX 0.00000 -0.00038 0.00033 -0.00019 0.00000
|
|
37 4PY 0.00000 -0.00010 -0.00038 0.00011 0.00000
|
|
38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5PX 0.00000 -0.00018 0.00119 -0.00009 0.00000
|
|
40 5PY 0.00000 0.00098 -0.00018 0.00005 0.00000
|
|
41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 4 H 1S 0.00000 0.00517 0.00896 0.00162 0.00000
|
|
43 2S 0.00000 0.00403 0.00697 0.00043 0.00000
|
|
44 3S 0.00000 0.00014 0.00024 0.00004 0.00000
|
|
45 4PX 0.00000 0.00038 0.00033 0.00019 0.00000
|
|
46 4PY 0.00000 -0.00010 0.00038 0.00011 0.00000
|
|
47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 5PX 0.00000 0.00018 0.00119 0.00009 0.00000
|
|
49 5PY 0.00000 0.00098 0.00018 0.00005 0.00000
|
|
50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000 0.00333
|
|
23 9D-2 0.00000 0.00000 0.00333
|
|
24 2 H 1S 0.00000 0.02217 0.00000 0.19121
|
|
25 2S 0.00000 0.01725 0.00000 0.12619 0.09244
|
|
26 3S 0.00000 0.00059 0.00000 0.00488 0.00333
|
|
27 4PX 0.00000 0.00000 0.00069 0.00000 0.00000
|
|
28 4PY 0.00000 -0.00118 0.00000 -0.01373 -0.00762
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PX 0.00000 0.00000 -0.00189 0.00000 0.00000
|
|
31 5PY 0.00000 -0.00279 0.00000 -0.02110 -0.01513
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3 H 1S 0.00000 -0.01109 0.01920 -0.03046 -0.04628
|
|
34 2S 0.00000 -0.00863 0.01494 -0.04628 -0.04175
|
|
35 3S 0.00000 -0.00030 0.00051 -0.00105 -0.00129
|
|
36 4PX 0.00000 0.00081 -0.00071 0.00032 0.00289
|
|
37 4PY 0.00000 0.00022 0.00081 0.00442 0.00191
|
|
38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5PX 0.00000 0.00039 -0.00256 0.00040 0.00143
|
|
40 5PY 0.00000 -0.00211 0.00039 -0.01279 -0.01060
|
|
41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 4 H 1S 0.00000 -0.01109 -0.01920 -0.03046 -0.04628
|
|
43 2S 0.00000 -0.00863 -0.01494 -0.04628 -0.04175
|
|
44 3S 0.00000 -0.00030 -0.00051 -0.00105 -0.00129
|
|
45 4PX 0.00000 -0.00081 -0.00071 -0.00032 -0.00289
|
|
46 4PY 0.00000 0.00022 -0.00081 0.00442 0.00191
|
|
47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 5PX 0.00000 -0.00039 -0.00256 -0.00040 -0.00143
|
|
49 5PY 0.00000 -0.00211 -0.00039 -0.01279 -0.01060
|
|
50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 3S 0.00013
|
|
27 4PX 0.00000 0.00014
|
|
28 4PY -0.00034 0.00000 0.00121
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00000
|
|
30 5PX 0.00000 -0.00039 0.00000 0.00000 0.00107
|
|
31 5PY -0.00055 0.00000 0.00133 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3 H 1S -0.00105 0.00399 -0.00194 0.00000 -0.01088
|
|
34 2S -0.00129 0.00310 0.00155 0.00000 -0.00847
|
|
35 3S -0.00003 0.00011 -0.00002 0.00000 -0.00029
|
|
36 4PX 0.00004 -0.00015 0.00040 0.00000 0.00040
|
|
37 4PY 0.00010 0.00017 -0.00048 0.00000 -0.00046
|
|
38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5PX 0.00002 -0.00053 0.00016 0.00000 0.00145
|
|
40 5PY -0.00035 0.00008 0.00058 0.00000 -0.00022
|
|
41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 4 H 1S -0.00105 -0.00399 -0.00194 0.00000 0.01088
|
|
43 2S -0.00129 -0.00310 0.00155 0.00000 0.00847
|
|
44 3S -0.00003 -0.00011 -0.00002 0.00000 0.00029
|
|
45 4PX -0.00004 -0.00015 -0.00040 0.00000 0.00040
|
|
46 4PY 0.00010 -0.00017 -0.00048 0.00000 0.00046
|
|
47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 5PX -0.00002 -0.00053 -0.00016 0.00000 0.00145
|
|
49 5PY -0.00035 -0.00008 0.00058 0.00000 0.00022
|
|
50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 5PY 0.00249
|
|
32 5PZ 0.00000 0.00000
|
|
33 3 H 1S 0.00674 0.00000 0.19121
|
|
34 2S 0.00654 0.00000 0.12619 0.09244
|
|
35 3S 0.00019 0.00000 0.00488 0.00333 0.00013
|
|
36 4PX -0.00038 0.00000 -0.01189 -0.00660 -0.00029
|
|
37 4PY -0.00036 0.00000 0.00686 0.00381 0.00017
|
|
38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5PX -0.00019 0.00000 -0.01828 -0.01310 -0.00048
|
|
40 5PY 0.00169 0.00000 0.01055 0.00756 0.00028
|
|
41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 4 H 1S 0.00674 0.00000 -0.03046 -0.04628 -0.00105
|
|
43 2S 0.00654 0.00000 -0.04628 -0.04175 -0.00129
|
|
44 3S 0.00019 0.00000 -0.00105 -0.00129 -0.00003
|
|
45 4PX 0.00038 0.00000 0.00367 0.00021 0.00007
|
|
46 4PY -0.00036 0.00000 -0.00249 -0.00346 -0.00008
|
|
47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 5PX 0.00019 0.00000 -0.01128 -0.00990 -0.00031
|
|
49 5PY 0.00169 0.00000 0.00605 0.00406 0.00016
|
|
50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 4PX 0.00094
|
|
37 4PY -0.00046 0.00041
|
|
38 4PZ 0.00000 0.00000 0.00000
|
|
39 5PX 0.00090 -0.00075 0.00000 0.00213
|
|
40 5PY -0.00075 0.00004 0.00000 -0.00061 0.00142
|
|
41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 4 H 1S -0.00367 -0.00249 0.00000 0.01128 0.00605
|
|
43 2S -0.00021 -0.00346 0.00000 0.00990 0.00406
|
|
44 3S -0.00007 -0.00008 0.00000 0.00031 0.00016
|
|
45 4PX -0.00064 0.00012 0.00000 0.00020 0.00058
|
|
46 4PY -0.00012 0.00002 0.00000 0.00050 -0.00015
|
|
47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 5PX 0.00020 -0.00050 0.00000 0.00181 0.00001
|
|
49 5PY -0.00058 -0.00015 0.00000 -0.00001 0.00133
|
|
50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 5PZ 0.00000
|
|
42 4 H 1S 0.00000 0.19121
|
|
43 2S 0.00000 0.12619 0.09244
|
|
44 3S 0.00000 0.00488 0.00333 0.00013
|
|
45 4PX 0.00000 0.01189 0.00660 0.00029 0.00094
|
|
46 4PY 0.00000 0.00686 0.00381 0.00017 0.00046
|
|
47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 5PX 0.00000 0.01828 0.01310 0.00048 0.00090
|
|
49 5PY 0.00000 0.01055 0.00756 0.00028 0.00075
|
|
50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 4PY 0.00041
|
|
47 4PZ 0.00000 0.00000
|
|
48 5PX 0.00075 0.00000 0.00213
|
|
49 5PY 0.00004 0.00000 0.00061 0.00142
|
|
50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 2.06264
|
|
2 2S -0.02163 0.29430
|
|
3 3S -0.02486 0.13133 0.09463
|
|
4 4S -0.00072 -0.00563 -0.00523 0.00070
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.37318
|
|
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 0.04644
|
|
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 -0.00063
|
|
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 -0.00424 0.05501 0.04161 -0.00239 0.00000
|
|
25 2S -0.00015 0.01980 0.01675 -0.00145 0.00000
|
|
26 3S 0.00001 0.00097 0.00104 -0.00015 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00235
|
|
28 4PY -0.00119 0.00879 0.00298 -0.00005 0.00000
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00880
|
|
31 5PY 0.00014 0.00543 0.00303 -0.00012 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3 H 1S -0.00424 0.05501 0.04161 -0.00239 0.09930
|
|
34 2S -0.00015 0.01980 0.01675 -0.00145 0.04050
|
|
35 3S 0.00001 0.00097 0.00104 -0.00015 0.00023
|
|
36 4PX -0.00089 0.00659 0.00223 -0.00004 0.00269
|
|
37 4PY -0.00030 0.00220 0.00074 -0.00001 0.00336
|
|
38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5PX 0.00010 0.00408 0.00227 -0.00009 -0.00341
|
|
40 5PY 0.00003 0.00136 0.00076 -0.00003 0.00075
|
|
41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 4 H 1S -0.00424 0.05501 0.04161 -0.00239 0.09930
|
|
43 2S -0.00015 0.01980 0.01675 -0.00145 0.04050
|
|
44 3S 0.00001 0.00097 0.00104 -0.00015 0.00023
|
|
45 4PX -0.00089 0.00659 0.00223 -0.00004 0.00269
|
|
46 4PY -0.00030 0.00220 0.00074 -0.00001 0.00336
|
|
47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 5PX 0.00010 0.00408 0.00227 -0.00009 -0.00341
|
|
49 5PY 0.00003 0.00136 0.00076 -0.00003 0.00075
|
|
50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.37318
|
|
7 5PZ 0.00000 0.35526
|
|
8 6PX 0.00000 0.00000 0.02051
|
|
9 6PY 0.04644 0.00000 0.00000 0.02051
|
|
10 6PZ 0.00000 0.15289 0.00000 0.00000 0.23356
|
|
11 7PX 0.00000 0.00000 -0.00059 0.00000 0.00000
|
|
12 7PY -0.00063 0.00000 0.00000 -0.00059 0.00000
|
|
13 7PZ 0.00000 0.00599 0.00000 0.00000 0.01916
|
|
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 0.13241 0.00000 0.00000 0.04390 0.00000
|
|
25 2S 0.05400 0.00000 0.00000 0.03212 0.00000
|
|
26 3S 0.00030 0.00000 0.00000 0.00031 0.00000
|
|
27 4PX 0.00000 0.00000 0.00071 0.00000 0.00000
|
|
28 4PY 0.00728 0.00000 0.00000 0.00006 0.00000
|
|
29 4PZ 0.00000 0.00276 0.00000 0.00000 0.00290
|
|
30 5PX 0.00000 0.00000 -0.00487 0.00000 0.00000
|
|
31 5PY -0.00061 0.00000 0.00000 -0.00280 0.00000
|
|
32 5PZ 0.00000 0.00076 0.00000 0.00000 0.00145
|
|
33 3 H 1S 0.03310 0.00000 0.03292 0.01097 0.00000
|
|
34 2S 0.01350 0.00000 0.02409 0.00803 0.00000
|
|
35 3S 0.00008 0.00000 0.00023 0.00008 0.00000
|
|
36 4PX 0.00336 0.00000 -0.00016 0.00038 0.00000
|
|
37 4PY 0.00023 0.00000 0.00038 0.00017 0.00000
|
|
38 4PZ 0.00000 0.00276 0.00000 0.00000 0.00290
|
|
39 5PX 0.00075 0.00000 -0.00359 0.00027 0.00000
|
|
40 5PY -0.00750 0.00000 0.00027 -0.00462 0.00000
|
|
41 5PZ 0.00000 0.00076 0.00000 0.00000 0.00145
|
|
42 4 H 1S 0.03310 0.00000 0.03292 0.01097 0.00000
|
|
43 2S 0.01350 0.00000 0.02409 0.00803 0.00000
|
|
44 3S 0.00008 0.00000 0.00023 0.00008 0.00000
|
|
45 4PX 0.00336 0.00000 -0.00016 0.00038 0.00000
|
|
46 4PY 0.00023 0.00000 0.00038 0.00017 0.00000
|
|
47 4PZ 0.00000 0.00276 0.00000 0.00000 0.00290
|
|
48 5PX 0.00075 0.00000 -0.00359 0.00027 0.00000
|
|
49 5PY -0.00750 0.00000 0.00027 -0.00462 0.00000
|
|
50 5PZ 0.00000 0.00076 0.00000 0.00000 0.00145
|
|
11 12 13 14 15
|
|
11 7PX 0.00005
|
|
12 7PY 0.00000 0.00005
|
|
13 7PZ 0.00000 0.00000 0.00437
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00004
|
|
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 -0.00003 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 0.00000 -0.00089 0.00000 0.00036 0.00000
|
|
25 2S 0.00000 -0.00126 0.00000 0.00002 0.00000
|
|
26 3S 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
27 4PX -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY 0.00000 0.00002 0.00000 0.00002 0.00000
|
|
29 4PZ 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
30 5PX 0.00017 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 0.00019 0.00000 -0.00001 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
33 3 H 1S -0.00067 -0.00022 0.00000 0.00036 0.00000
|
|
34 2S -0.00095 -0.00032 0.00000 0.00002 0.00000
|
|
35 3S -0.00002 -0.00001 0.00000 0.00000 0.00000
|
|
36 4PX 0.00001 0.00000 0.00000 0.00001 0.00000
|
|
37 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 4PZ 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
39 5PX 0.00019 0.00000 0.00000 -0.00001 0.00000
|
|
40 5PY 0.00000 0.00018 0.00000 0.00000 0.00000
|
|
41 5PZ 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
42 4 H 1S -0.00067 -0.00022 0.00000 0.00036 0.00000
|
|
43 2S -0.00095 -0.00032 0.00000 0.00002 0.00000
|
|
44 3S -0.00002 -0.00001 0.00000 0.00000 0.00000
|
|
45 4PX 0.00001 0.00000 0.00000 0.00001 0.00000
|
|
46 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 4PZ 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
48 5PX 0.00019 0.00000 0.00000 -0.00001 0.00000
|
|
49 5PY 0.00000 0.00018 0.00000 0.00000 0.00000
|
|
50 5PZ 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00145
|
|
18 8D-2 0.00000 0.00000 0.00145
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00013
|
|
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 -0.00156 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 -0.00156 0.00000 0.00000
|
|
24 2 H 1S 0.00000 0.00727 0.00000 -0.00064 0.00000
|
|
25 2S 0.00000 0.00109 0.00000 -0.00009 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 4PX 0.00000 0.00000 -0.00029 0.00000 0.00000
|
|
28 4PY 0.00000 0.00015 0.00000 0.00005 0.00000
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PX 0.00000 0.00000 0.00040 0.00000 0.00000
|
|
31 5PY 0.00000 -0.00031 0.00000 0.00004 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3 H 1S 0.00000 0.00182 0.00546 -0.00064 0.00000
|
|
34 2S 0.00000 0.00027 0.00082 -0.00009 0.00000
|
|
35 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 4PX 0.00000 -0.00010 0.00015 0.00003 0.00000
|
|
37 4PY 0.00000 -0.00008 -0.00010 0.00001 0.00000
|
|
38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5PX 0.00000 -0.00005 -0.00008 0.00003 0.00000
|
|
40 5PY 0.00000 0.00027 -0.00005 0.00001 0.00000
|
|
41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 4 H 1S 0.00000 0.00182 0.00546 -0.00064 0.00000
|
|
43 2S 0.00000 0.00027 0.00082 -0.00009 0.00000
|
|
44 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 4PX 0.00000 -0.00010 0.00015 0.00003 0.00000
|
|
46 4PY 0.00000 -0.00008 -0.00010 0.00001 0.00000
|
|
47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 5PX 0.00000 -0.00005 -0.00008 0.00003 0.00000
|
|
49 5PY 0.00000 0.00027 -0.00005 0.00001 0.00000
|
|
50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000 0.00665
|
|
23 9D-2 0.00000 0.00000 0.00665
|
|
24 2 H 1S 0.00000 -0.01528 0.00000 0.38242
|
|
25 2S 0.00000 -0.00650 0.00000 0.17285 0.18489
|
|
26 3S 0.00000 -0.00002 0.00000 0.00297 0.00471
|
|
27 4PX 0.00000 0.00000 0.00053 0.00000 0.00000
|
|
28 4PY 0.00000 0.00044 0.00000 0.00000 0.00000
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PX 0.00000 0.00000 -0.00213 0.00000 0.00000
|
|
31 5PY 0.00000 0.00219 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3 H 1S 0.00000 -0.00382 -0.01146 -0.00266 -0.01864
|
|
34 2S 0.00000 -0.00162 -0.00487 -0.01864 -0.03889
|
|
35 3S 0.00000 -0.00001 -0.00002 -0.00045 -0.00135
|
|
36 4PX 0.00000 0.00040 0.00006 -0.00002 -0.00040
|
|
37 4PY 0.00000 0.00011 0.00040 0.00044 0.00046
|
|
38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5PX 0.00000 0.00032 0.00079 -0.00015 -0.00077
|
|
40 5PY 0.00000 -0.00137 0.00032 -0.00844 -0.00994
|
|
41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 4 H 1S 0.00000 -0.00382 -0.01146 -0.00266 -0.01864
|
|
43 2S 0.00000 -0.00162 -0.00487 -0.01864 -0.03889
|
|
44 3S 0.00000 -0.00001 -0.00002 -0.00045 -0.00135
|
|
45 4PX 0.00000 0.00040 0.00006 -0.00002 -0.00040
|
|
46 4PY 0.00000 0.00011 0.00040 0.00044 0.00046
|
|
47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 5PX 0.00000 0.00032 0.00079 -0.00015 -0.00077
|
|
49 5PY 0.00000 -0.00137 0.00032 -0.00844 -0.00994
|
|
50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 3S 0.00025
|
|
27 4PX 0.00000 0.00029
|
|
28 4PY 0.00000 0.00000 0.00242
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00042
|
|
30 5PX 0.00000 -0.00037 0.00000 0.00000 0.00214
|
|
31 5PY 0.00000 0.00000 0.00124 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
33 3 H 1S -0.00045 0.00023 0.00019 0.00000 -0.00414
|
|
34 2S -0.00135 0.00043 -0.00037 0.00000 -0.00458
|
|
35 3S -0.00005 0.00000 0.00000 0.00000 -0.00007
|
|
36 4PX 0.00000 0.00000 0.00003 0.00000 0.00002
|
|
37 4PY 0.00001 0.00001 0.00006 0.00000 -0.00013
|
|
38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5PX 0.00000 -0.00003 0.00004 0.00000 0.00067
|
|
40 5PY -0.00014 0.00002 -0.00015 0.00000 -0.00014
|
|
41 5PZ 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
42 4 H 1S -0.00045 0.00023 0.00019 0.00000 -0.00414
|
|
43 2S -0.00135 0.00043 -0.00037 0.00000 -0.00458
|
|
44 3S -0.00005 0.00000 0.00000 0.00000 -0.00007
|
|
45 4PX 0.00000 0.00000 0.00003 0.00000 0.00002
|
|
46 4PY 0.00001 0.00001 0.00006 0.00000 -0.00013
|
|
47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 5PX 0.00000 -0.00003 0.00004 0.00000 0.00067
|
|
49 5PY -0.00014 0.00002 -0.00015 0.00000 -0.00014
|
|
50 5PZ 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
31 32 33 34 35
|
|
31 5PY 0.00498
|
|
32 5PZ 0.00000 0.00002
|
|
33 3 H 1S -0.00445 0.00000 0.38242
|
|
34 2S -0.00613 0.00000 0.17285 0.18489
|
|
35 3S -0.00007 0.00000 0.00297 0.00471 0.00025
|
|
36 4PX -0.00010 0.00000 0.00000 0.00000 0.00000
|
|
37 4PY 0.00009 0.00000 0.00000 0.00000 0.00000
|
|
38 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
39 5PX -0.00012 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY -0.00045 0.00000 0.00000 0.00000 0.00000
|
|
41 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
42 4 H 1S -0.00445 0.00000 -0.00266 -0.01864 -0.00045
|
|
43 2S -0.00613 0.00000 -0.01864 -0.03889 -0.00135
|
|
44 3S -0.00007 0.00000 -0.00045 -0.00135 -0.00005
|
|
45 4PX -0.00010 0.00000 0.00042 0.00006 0.00001
|
|
46 4PY 0.00009 0.00000 0.00000 0.00000 0.00000
|
|
47 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
48 5PX -0.00012 0.00000 -0.00859 -0.01071 -0.00014
|
|
49 5PY -0.00045 0.00000 0.00000 0.00000 0.00000
|
|
50 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 4PX 0.00189
|
|
37 4PY 0.00000 0.00082
|
|
38 4PZ 0.00000 0.00000 0.00042
|
|
39 5PX 0.00084 0.00000 0.00000 0.00427
|
|
40 5PY 0.00000 0.00004 0.00000 0.00000 0.00285
|
|
41 5PZ 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
42 4 H 1S 0.00042 0.00000 0.00000 -0.00859 0.00000
|
|
43 2S 0.00006 0.00000 0.00000 -0.01071 0.00000
|
|
44 3S 0.00001 0.00000 0.00000 -0.00014 0.00000
|
|
45 4PX 0.00011 0.00000 0.00000 -0.00008 0.00000
|
|
46 4PY 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 5PX -0.00008 0.00000 0.00000 -0.00115 0.00000
|
|
49 5PY 0.00000 -0.00003 0.00000 0.00000 0.00110
|
|
50 5PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 5PZ 0.00002
|
|
42 4 H 1S 0.00000 0.38242
|
|
43 2S 0.00000 0.17285 0.18489
|
|
44 3S 0.00000 0.00297 0.00471 0.00025
|
|
45 4PX 0.00000 0.00000 0.00000 0.00000 0.00189
|
|
46 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 4PZ 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
48 5PX 0.00000 0.00000 0.00000 0.00000 0.00084
|
|
49 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 4PY 0.00082
|
|
47 4PZ 0.00000 0.00042
|
|
48 5PX 0.00000 0.00000 0.00427
|
|
49 5PY 0.00004 0.00000 0.00000 0.00285
|
|
50 5PZ 0.00000 0.00004 0.00000 0.00000 0.00002
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.99916 0.99958 0.99958 0.00000
|
|
2 2S 0.66837 0.33419 0.33419 0.00000
|
|
3 3S 0.39208 0.19604 0.19604 0.00000
|
|
4 4S -0.02337 -0.01169 -0.01169 0.00000
|
|
5 5PX 0.69937 0.34968 0.34968 0.00000
|
|
6 5PY 0.69937 0.34968 0.34968 0.00000
|
|
7 5PZ 0.52470 0.52470 0.00000 0.52470
|
|
8 6PX 0.17050 0.08525 0.08525 0.00000
|
|
9 6PY 0.17050 0.08525 0.08525 0.00000
|
|
10 6PZ 0.41865 0.41865 0.00000 0.41865
|
|
11 7PX -0.00390 -0.00195 -0.00195 0.00000
|
|
12 7PY -0.00390 -0.00195 -0.00195 0.00000
|
|
13 7PZ 0.03043 0.03043 0.00000 0.03043
|
|
14 8D 0 0.00117 0.00059 0.00059 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.01235 0.00617 0.00617 0.00000
|
|
18 8D-2 0.01235 0.00617 0.00617 0.00000
|
|
19 9D 0 -0.00185 -0.00092 -0.00092 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 -0.02607 -0.01304 -0.01304 0.00000
|
|
23 9D-2 -0.02607 -0.01304 -0.01304 0.00000
|
|
24 2 H 1S 0.75549 0.37775 0.37775 0.00000
|
|
25 2S 0.33770 0.16885 0.16885 0.00000
|
|
26 3S 0.00638 0.00319 0.00319 0.00000
|
|
27 4PX 0.00456 0.00228 0.00228 0.00000
|
|
28 4PY 0.02181 0.01091 0.01091 0.00000
|
|
29 4PZ 0.00630 0.00630 0.00000 0.00630
|
|
30 5PX -0.03019 -0.01509 -0.01509 0.00000
|
|
31 5PY -0.00909 -0.00455 -0.00455 0.00000
|
|
32 5PZ 0.00244 0.00244 0.00000 0.00244
|
|
33 3 H 1S 0.75549 0.37775 0.37775 0.00000
|
|
34 2S 0.33770 0.16885 0.16885 0.00000
|
|
35 3S 0.00638 0.00319 0.00319 0.00000
|
|
36 4PX 0.01750 0.00875 0.00875 0.00000
|
|
37 4PY 0.00887 0.00444 0.00444 0.00000
|
|
38 4PZ 0.00630 0.00630 0.00000 0.00630
|
|
39 5PX -0.01437 -0.00718 -0.00718 0.00000
|
|
40 5PY -0.02491 -0.01246 -0.01246 0.00000
|
|
41 5PZ 0.00244 0.00244 0.00000 0.00244
|
|
42 4 H 1S 0.75549 0.37775 0.37775 0.00000
|
|
43 2S 0.33770 0.16885 0.16885 0.00000
|
|
44 3S 0.00638 0.00319 0.00319 0.00000
|
|
45 4PX 0.01750 0.00875 0.00875 0.00000
|
|
46 4PY 0.00887 0.00444 0.00444 0.00000
|
|
47 4PZ 0.00630 0.00630 0.00000 0.00630
|
|
48 5PX -0.01437 -0.00718 -0.00718 0.00000
|
|
49 5PY -0.02491 -0.01246 -0.01246 0.00000
|
|
50 5PZ 0.00244 0.00244 0.00000 0.00244
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4
|
|
1 C 4.526414 0.395801 0.395801 0.395801
|
|
2 H 0.395801 0.940687 -0.120547 -0.120547
|
|
3 H 0.395801 -0.120547 0.940687 -0.120547
|
|
4 H 0.395801 -0.120547 -0.120547 0.940687
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4
|
|
1 C 0.949270 0.008171 0.008171 0.008171
|
|
2 H 0.008171 0.000511 0.000029 0.000029
|
|
3 H 0.008171 0.000029 0.000511 0.000029
|
|
4 H 0.008171 0.000029 0.000029 0.000511
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C 0.286182 0.973782
|
|
2 H -0.095394 0.008739
|
|
3 H -0.095394 0.008739
|
|
4 H -0.095394 0.008739
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.000000 1.000000
|
|
Electronic spatial extent (au): <R**2>= 30.0957
|
|
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= -7.2408 YY= -7.2408 ZZ= -9.1501
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.6364 YY= 0.6364 ZZ= -1.2728
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.9322 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= -0.9322 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -14.7332 YYYY= -14.7332 ZZZZ= -11.9217 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -4.9111 XXZZ= -4.8734 YYZZ= -4.8734
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 9.656591225709D+00 E-N=-1.109855828525D+02 KE= 3.948602555422D+01
|
|
Symmetry A1 KE= 3.649639507826D+01
|
|
Symmetry A2 KE= 2.235155163737D-21
|
|
Symmetry B1 KE= 1.912298022999D+00
|
|
Symmetry B2 KE= 1.077332452961D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1')--O -11.242514 16.032107
|
|
2 (A1')--O -0.941447 1.259942
|
|
3 (E')--O -0.583405 0.956149
|
|
4 (E')--O -0.583405 0.956149
|
|
5 (A2")--O -0.373660 1.077332
|
|
6 (A1')--V 0.037448 0.079843
|
|
7 (E')--V 0.059953 0.077550
|
|
8 (E')--V 0.059953 0.077550
|
|
9 (A2")--V 0.116924 0.195780
|
|
10 (E')--V 0.150744 0.184973
|
|
11 (E')--V 0.150744 0.184973
|
|
12 (A1')--V 0.173976 0.307243
|
|
13 (E')--V 0.284736 0.523828
|
|
14 (E')--V 0.284736 0.523828
|
|
15 (A1')--V 0.286523 0.627407
|
|
16 (E")--V 0.361315 0.434269
|
|
17 (E")--V 0.361315 0.434269
|
|
18 (E')--V 0.444734 0.604409
|
|
19 (E')--V 0.444734 0.604409
|
|
20 (A2")--V 0.485264 0.684391
|
|
21 (A2')--V 0.509106 0.547491
|
|
22 (A1')--V 0.537745 0.831348
|
|
23 (E')--V 0.566515 0.638696
|
|
24 (E')--V 0.568341 0.638696
|
|
25 (A1')--V 0.568341 0.798658
|
|
26 (E")--V 0.623353 0.684007
|
|
27 (E")--V 0.623353 0.684007
|
|
28 (E')--V 0.662361 1.082682
|
|
29 (E')--V 0.662361 1.082682
|
|
30 (A2")--V 0.909684 2.016143
|
|
31 (A1')--V 0.929494 1.939289
|
|
32 (E')--V 1.121282 2.172777
|
|
33 (E')--V 1.121282 2.172777
|
|
34 (E')--V 1.452360 2.059105
|
|
35 (E')--V 1.452360 2.059105
|
|
36 (E")--V 1.518195 2.008526
|
|
37 (E")--V 1.518195 2.008526
|
|
38 (A1')--V 1.746180 2.349648
|
|
39 (A2')--V 1.832458 2.200256
|
|
40 (A2")--V 1.966484 2.456293
|
|
41 (E')--V 1.980548 2.518452
|
|
42 (E')--V 1.980548 2.518452
|
|
43 (A1')--V 2.105849 2.798249
|
|
44 (E")--V 2.272354 2.706061
|
|
45 (E")--V 2.272354 2.706061
|
|
46 (E')--V 2.484197 3.327113
|
|
47 (E')--V 2.484197 3.327113
|
|
48 (A1')--V 2.825940 4.036723
|
|
49 (E')--V 3.010955 4.397409
|
|
50 (E')--V 3.010955 4.397409
|
|
Total kinetic energy from orbitals= 4.056335800718D+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
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom -0.533171 -0.533171 1.066342
|
|
2 Atom -0.064845 0.061200 0.003646
|
|
3 Atom 0.029688 -0.033334 0.003646
|
|
4 Atom 0.029688 -0.033334 0.003646
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom -0.054579 0.000000 0.000000
|
|
4 Atom 0.054579 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -0.5332 -71.546 -25.530 -23.865 1.0000 0.0000 0.0000
|
|
1 C(13) Bbb -0.5332 -71.546 -25.530 -23.865 0.0000 1.0000 0.0000
|
|
Bcc 1.0663 143.093 51.059 47.731 0.0000 0.0000 1.0000
|
|
|
|
Baa -0.0648 -34.598 -12.346 -11.541 1.0000 0.0000 0.0000
|
|
2 H(1) Bbb 0.0036 1.945 0.694 0.649 0.0000 0.0000 1.0000
|
|
Bcc 0.0612 32.653 11.651 10.892 0.0000 1.0000 0.0000
|
|
|
|
Baa -0.0648 -34.598 -12.346 -11.541 0.5000 0.8660 0.0000
|
|
3 H(1) Bbb 0.0036 1.945 0.694 0.649 0.0000 0.0000 1.0000
|
|
Bcc 0.0612 32.653 11.651 10.892 0.8660 -0.5000 0.0000
|
|
|
|
Baa -0.0648 -34.598 -12.346 -11.541 -0.5000 0.8660 0.0000
|
|
4 H(1) Bbb 0.0036 1.945 0.694 0.649 0.0000 0.0000 1.0000
|
|
Bcc 0.0612 32.653 11.651 10.892 0.8660 0.5000 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Thu Apr 4 18:18:41 2019, MaxMem= 13421772800 cpu: 6.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1H3(2)\LOOS\04-Apr-2
|
|
019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,2\C\H,1,1.0813
|
|
0823\H,1,1.08130823,2,120.\H,1,1.08130823,2,120.,3,180.,0\\Version=ES6
|
|
4L-G09RevD.01\State=2-A2"\HF=-39.5616409\MP2=-39.6983553\MP3=-39.71809
|
|
17\PUHF=-39.5616409\PMP2-0=-39.6983553\MP4SDQ=-39.7205783\CCSD=-39.721
|
|
0729\CCSD(T)=-39.7244124\RMSD=3.140e-09\PG=D03H [O(C1),3C2(H1)]\\@
|
|
|
|
|
|
IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE
|
|
Job cpu time: 0 days 0 hours 28 minutes 48.3 seconds.
|
|
File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Thu Apr 4 18:18:41 2019.
|