3190 lines
202 KiB
Plaintext
3190 lines
202 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=H2O2.inp
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Output=H2O2.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7295.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7296.
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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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5-Apr-2019
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******************************************
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-----------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) 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=3/1,4;
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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 Fri Apr 5 15:45:32 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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O
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O 1 AA
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H 1 AH4 2 H4AA
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H 2 AH4 1 H4AA 3 H4AAH8 0
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Variables:
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AA 1.44583
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AH4 0.96725
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H4AA 100.44937
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H4AAH8 112.3368
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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= 16 16 1 1
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AtmWgt= 15.9949146 15.9949146 1.0078250 1.0078250
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NucSpn= 0 0 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 0.0000000 2.7928460 2.7928460
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AtZNuc= 8.0000000 8.0000000 1.0000000 1.0000000
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Leave Link 101 at Fri Apr 5 15:45:32 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 8 0 0.000000 0.000000 0.000000
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2 8 0 0.000000 0.000000 1.445828
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3 1 0 0.951208 0.000000 -0.175427
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4 1 0 -0.361507 0.879834 1.621254
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4
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1 O 0.000000
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2 O 1.445828 0.000000
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3 H 0.967249 1.879697 0.000000
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4 H 1.879697 0.967249 2.392779 0.000000
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Stoichiometry H2O2
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Framework group C2[X(H2O2)]
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Deg. of freedom 4
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Full point group C2 NOp 2
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Largest Abelian subgroup C2 NOp 2
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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 8 0 0.000000 0.722914 -0.058843
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2 8 0 0.000000 -0.722914 -0.058843
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3 1 0 0.790147 0.898341 0.470745
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4 1 0 -0.790147 -0.898341 0.470745
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---------------------------------------------------------------------
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Rotational constants (GHZ): 302.3931524 26.6052275 25.7805318
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Leave Link 202 at Fri Apr 5 15:45:32 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: 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: 4 primitive shells out of 64 were deleted.
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AO basis set (Overlap normalization):
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Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 1.366109326451 -0.111197460254
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0.1172000000D+05 0.7118644339D-03
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0.1759000000D+04 0.5485201992D-02
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0.4008000000D+03 0.2790992963D-01
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0.1137000000D+03 0.1051332075D+00
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0.3703000000D+02 0.2840024898D+00
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0.1327000000D+02 0.4516739459D+00
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0.5025000000D+01 0.2732081255D+00
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Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 1.366109326451 -0.111197460254
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0.1172000000D+05 0.7690300460D-05
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0.4008000000D+03 0.3134845790D-03
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0.1137000000D+03 -0.2966148530D-02
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0.3703000000D+02 -0.1087535430D-01
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0.1327000000D+02 -0.1207538168D+00
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0.5025000000D+01 -0.1062752639D+00
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0.1013000000D+01 0.1095975478D+01
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Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 1.366109326451 -0.111197460254
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0.3023000000D+00 0.1000000000D+01
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Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 1.366109326451 -0.111197460254
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0.7896000000D-01 0.1000000000D+01
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Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 1.366109326451 -0.111197460254
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0.1770000000D+02 0.6267916628D-01
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0.3854000000D+01 0.3335365659D+00
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0.1046000000D+01 0.7412396416D+00
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Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 1.366109326451 -0.111197460254
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0.2753000000D+00 0.1000000000D+01
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Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 1.366109326451 -0.111197460254
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0.6856000000D-01 0.1000000000D+01
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Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 1.366109326451 -0.111197460254
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0.1185000000D+01 0.1000000000D+01
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Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 1.366109326451 -0.111197460254
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0.3320000000D+00 0.1000000000D+01
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Atom O2 Shell 10 S 7 bf 24 - 24 0.000000000000 -1.366109326451 -0.111197460254
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0.1172000000D+05 0.7118644339D-03
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0.1759000000D+04 0.5485201992D-02
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0.4008000000D+03 0.2790992963D-01
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0.1137000000D+03 0.1051332075D+00
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0.3703000000D+02 0.2840024898D+00
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0.1327000000D+02 0.4516739459D+00
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0.5025000000D+01 0.2732081255D+00
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Atom O2 Shell 11 S 7 bf 25 - 25 0.000000000000 -1.366109326451 -0.111197460254
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0.1172000000D+05 0.7690300460D-05
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0.4008000000D+03 0.3134845790D-03
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0.1137000000D+03 -0.2966148530D-02
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0.3703000000D+02 -0.1087535430D-01
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0.1327000000D+02 -0.1207538168D+00
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0.5025000000D+01 -0.1062752639D+00
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0.1013000000D+01 0.1095975478D+01
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Atom O2 Shell 12 S 1 bf 26 - 26 0.000000000000 -1.366109326451 -0.111197460254
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0.3023000000D+00 0.1000000000D+01
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Atom O2 Shell 13 S 1 bf 27 - 27 0.000000000000 -1.366109326451 -0.111197460254
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0.7896000000D-01 0.1000000000D+01
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Atom O2 Shell 14 P 3 bf 28 - 30 0.000000000000 -1.366109326451 -0.111197460254
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0.1770000000D+02 0.6267916628D-01
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0.3854000000D+01 0.3335365659D+00
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0.1046000000D+01 0.7412396416D+00
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Atom O2 Shell 15 P 1 bf 31 - 33 0.000000000000 -1.366109326451 -0.111197460254
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0.2753000000D+00 0.1000000000D+01
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Atom O2 Shell 16 P 1 bf 34 - 36 0.000000000000 -1.366109326451 -0.111197460254
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0.6856000000D-01 0.1000000000D+01
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Atom O2 Shell 17 D 1 bf 37 - 41 0.000000000000 -1.366109326451 -0.111197460254
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0.1185000000D+01 0.1000000000D+01
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Atom O2 Shell 18 D 1 bf 42 - 46 0.000000000000 -1.366109326451 -0.111197460254
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0.3320000000D+00 0.1000000000D+01
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Atom H3 Shell 19 S 3 bf 47 - 47 1.493160871794 1.697617594760 0.889579682035
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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 20 S 1 bf 48 - 48 1.493160871794 1.697617594760 0.889579682035
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0.1220000000D+00 0.1000000000D+01
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Atom H3 Shell 21 S 1 bf 49 - 49 1.493160871794 1.697617594760 0.889579682035
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0.2974000000D-01 0.1000000000D+01
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Atom H3 Shell 22 P 1 bf 50 - 52 1.493160871794 1.697617594760 0.889579682035
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0.7270000000D+00 0.1000000000D+01
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Atom H3 Shell 23 P 1 bf 53 - 55 1.493160871794 1.697617594760 0.889579682035
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0.1410000000D+00 0.1000000000D+01
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Atom H4 Shell 24 S 3 bf 56 - 56 -1.493160871794 -1.697617594760 0.889579682035
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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 25 S 1 bf 57 - 57 -1.493160871794 -1.697617594760 0.889579682035
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0.1220000000D+00 0.1000000000D+01
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Atom H4 Shell 26 S 1 bf 58 - 58 -1.493160871794 -1.697617594760 0.889579682035
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0.2974000000D-01 0.1000000000D+01
|
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Atom H4 Shell 27 P 1 bf 59 - 61 -1.493160871794 -1.697617594760 0.889579682035
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0.7270000000D+00 0.1000000000D+01
|
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Atom H4 Shell 28 P 1 bf 62 - 64 -1.493160871794 -1.697617594760 0.889579682035
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0.1410000000D+00 0.1000000000D+01
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There are 34 symmetry adapted cartesian basis functions of A symmetry.
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There are 34 symmetry adapted cartesian basis functions of B symmetry.
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There are 32 symmetry adapted basis functions of A symmetry.
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There are 32 symmetry adapted basis functions of B symmetry.
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64 basis functions, 108 primitive gaussians, 68 cartesian basis functions
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9 alpha electrons 9 beta electrons
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nuclear repulsion energy 36.9032276141 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.
|
||
|
Leave Link 301 at Fri Apr 5 15:45:32 2019, MaxMem= 33554432 cpu: 0.1
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||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||
|
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= 64 RedAO= T EigKep= 8.30D-04 NBF= 32 32
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NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 32 32
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Leave Link 302 at Fri Apr 5 15:45:33 2019, MaxMem= 33554432 cpu: 0.1
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||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Fri Apr 5 15:45:33 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+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= -150.889754749242
|
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JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (B) (A) (A) (B) (A) (B) (A) (A) (B)
|
||
|
Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
|
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(A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B)
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||
|
(B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A)
|
||
|
(B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (A)
|
||
|
(B) (B) (B) (A) (B) (A) (B)
|
||
|
The electronic state of the initial guess is 1-A.
|
||
|
Leave Link 401 at Fri Apr 5 15:45:33 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
|
Restricted open shell SCF:
|
||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||
|
Integral symmetry usage will be decided dynamically.
|
||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3286794.
|
||
|
IVT= 33434 IEndB= 33434 NGot= 33554432 MDV= 31350599
|
||
|
LenX= 31350599 LenY= 31345534
|
||
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||
|
Requested convergence on MAX density matrix=1.00D-06.
|
||
|
Requested convergence on energy=1.00D-06.
|
||
|
No special actions if energy rises.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -150.759065213772
|
||
|
DIIS: error= 2.86D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -150.759065213772 IErMin= 1 ErrMin= 2.86D-02
|
||
|
ErrMax= 2.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-02 BMatP= 8.71D-02
|
||
|
IDIUse=3 WtCom= 7.14D-01 WtEn= 2.86D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.515 Goal= None Shift= 0.000
|
||
|
GapD= 0.515 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||
|
RMSDP=3.25D-03 MaxDP=5.52D-02 OVMax= 5.74D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -150.795173456843 Delta-E= -0.036108243071 Rises=F Damp=F
|
||
|
DIIS: error= 1.14D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -150.795173456843 IErMin= 2 ErrMin= 1.14D-02
|
||
|
ErrMax= 1.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.27D-03 BMatP= 8.71D-02
|
||
|
IDIUse=3 WtCom= 8.86D-01 WtEn= 1.14D-01
|
||
|
Coeff-Com: 0.170D+00 0.830D+00
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: 0.150D+00 0.850D+00
|
||
|
Gap= 0.544 Goal= None Shift= 0.000
|
||
|
RMSDP=1.28D-03 MaxDP=2.06D-02 DE=-3.61D-02 OVMax= 2.25D-02
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -150.801227782548 Delta-E= -0.006054325705 Rises=F Damp=F
|
||
|
DIIS: error= 2.40D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -150.801227782548 IErMin= 3 ErrMin= 2.40D-03
|
||
|
ErrMax= 2.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-04 BMatP= 9.27D-03
|
||
|
IDIUse=3 WtCom= 9.76D-01 WtEn= 2.40D-02
|
||
|
Coeff-Com: -0.230D-01 0.191D+00 0.832D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.225D-01 0.187D+00 0.836D+00
|
||
|
Gap= 0.525 Goal= None Shift= 0.000
|
||
|
RMSDP=2.84D-04 MaxDP=4.99D-03 DE=-6.05D-03 OVMax= 6.39D-03
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -150.801844094070 Delta-E= -0.000616311522 Rises=F Damp=F
|
||
|
DIIS: error= 3.94D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -150.801844094070 IErMin= 4 ErrMin= 3.94D-04
|
||
|
ErrMax= 3.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-06 BMatP= 8.07D-04
|
||
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.94D-03
|
||
|
Coeff-Com: -0.254D-02-0.246D-01-0.376D-01 0.106D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.253D-02-0.245D-01-0.375D-01 0.106D+01
|
||
|
Gap= 0.526 Goal= None Shift= 0.000
|
||
|
RMSDP=6.22D-05 MaxDP=5.82D-04 DE=-6.16D-04 OVMax= 1.25D-03
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -150.801860937796 Delta-E= -0.000016843726 Rises=F Damp=F
|
||
|
DIIS: error= 1.08D-04 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -150.801860937796 IErMin= 5 ErrMin= 1.08D-04
|
||
|
ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-07 BMatP= 9.37D-06
|
||
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03
|
||
|
Coeff-Com: 0.175D-02-0.805D-02-0.474D-01-0.174D+00 0.123D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.175D-02-0.804D-02-0.474D-01-0.174D+00 0.123D+01
|
||
|
Gap= 0.526 Goal= None Shift= 0.000
|
||
|
RMSDP=2.89D-05 MaxDP=3.11D-04 DE=-1.68D-05 OVMax= 6.09D-04
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -150.801863204524 Delta-E= -0.000002266728 Rises=F Damp=F
|
||
|
DIIS: error= 2.18D-05 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -150.801863204524 IErMin= 6 ErrMin= 2.18D-05
|
||
|
ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-08 BMatP= 8.49D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.458D-03 0.351D-02 0.189D-01 0.202D-01-0.473D+00 0.143D+01
|
||
|
Coeff: -0.458D-03 0.351D-02 0.189D-01 0.202D-01-0.473D+00 0.143D+01
|
||
|
Gap= 0.526 Goal= None Shift= 0.000
|
||
|
RMSDP=8.97D-06 MaxDP=8.98D-05 DE=-2.27D-06 OVMax= 2.07D-04
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -150.801863345916 Delta-E= -0.000000141393 Rises=F Damp=F
|
||
|
DIIS: error= 3.93D-06 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -150.801863345916 IErMin= 7 ErrMin= 3.93D-06
|
||
|
ErrMax= 3.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 4.42D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.151D-03-0.126D-02-0.699D-02-0.653D-02 0.181D+00-0.620D+00
|
||
|
Coeff-Com: 0.145D+01
|
||
|
Coeff: 0.151D-03-0.126D-02-0.699D-02-0.653D-02 0.181D+00-0.620D+00
|
||
|
Coeff: 0.145D+01
|
||
|
Gap= 0.526 Goal= None Shift= 0.000
|
||
|
RMSDP=1.58D-06 MaxDP=1.77D-05 DE=-1.41D-07 OVMax= 5.16D-05
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -150.801863351835 Delta-E= -0.000000005918 Rises=F Damp=F
|
||
|
DIIS: error= 1.56D-06 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -150.801863351835 IErMin= 8 ErrMin= 1.56D-06
|
||
|
ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-10 BMatP= 1.48D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.360D-04 0.345D-03 0.190D-02 0.381D-03-0.468D-01 0.187D+00
|
||
|
Coeff-Com: -0.768D+00 0.163D+01
|
||
|
Coeff: -0.360D-04 0.345D-03 0.190D-02 0.381D-03-0.468D-01 0.187D+00
|
||
|
Coeff: -0.768D+00 0.163D+01
|
||
|
Gap= 0.526 Goal= None Shift= 0.000
|
||
|
RMSDP=7.07D-07 MaxDP=1.01D-05 DE=-5.92D-09 OVMax= 2.97D-05
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -150.801863352932 Delta-E= -0.000000001097 Rises=F Damp=F
|
||
|
DIIS: error= 6.04D-07 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -150.801863352932 IErMin= 9 ErrMin= 6.04D-07
|
||
|
ErrMax= 6.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 2.12D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.240D-05-0.664D-05-0.195D-04 0.110D-02-0.260D-02-0.708D-02
|
||
|
Coeff-Com: 0.206D+00-0.880D+00 0.168D+01
|
||
|
Coeff: -0.240D-05-0.664D-05-0.195D-04 0.110D-02-0.260D-02-0.708D-02
|
||
|
Coeff: 0.206D+00-0.880D+00 0.168D+01
|
||
|
Gap= 0.526 Goal= None Shift= 0.000
|
||
|
RMSDP=2.93D-07 MaxDP=4.11D-06 DE=-1.10D-09 OVMax= 1.32D-05
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -150.801863353081 Delta-E= -0.000000000149 Rises=F Damp=F
|
||
|
DIIS: error= 1.28D-07 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -150.801863353081 IErMin=10 ErrMin= 1.28D-07
|
||
|
ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 2.68D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.373D-05-0.292D-04-0.155D-03-0.231D-03 0.419D-02-0.120D-01
|
||
|
Coeff-Com: -0.921D-02 0.159D+00-0.562D+00 0.142D+01
|
||
|
Coeff: 0.373D-05-0.292D-04-0.155D-03-0.231D-03 0.419D-02-0.120D-01
|
||
|
Coeff: -0.921D-02 0.159D+00-0.562D+00 0.142D+01
|
||
|
Gap= 0.526 Goal= None Shift= 0.000
|
||
|
RMSDP=6.36D-08 MaxDP=7.42D-07 DE=-1.49D-10 OVMax= 2.60D-06
|
||
|
|
||
|
Cycle 11 Pass 1 IDiag 1:
|
||
|
E= -150.801863353085 Delta-E= -0.000000000004 Rises=F Damp=F
|
||
|
DIIS: error= 1.12D-08 at cycle 11 NSaved= 11.
|
||
|
NSaved=11 IEnMin=11 EnMin= -150.801863353085 IErMin=11 ErrMin= 1.12D-08
|
||
|
ErrMax= 1.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-14 BMatP= 1.19D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.112D-05 0.928D-05 0.498D-04 0.504D-04-0.129D-02 0.401D-02
|
||
|
Coeff-Com: -0.208D-02-0.286D-01 0.135D+00-0.430D+00 0.132D+01
|
||
|
Coeff: -0.112D-05 0.928D-05 0.498D-04 0.504D-04-0.129D-02 0.401D-02
|
||
|
Coeff: -0.208D-02-0.286D-01 0.135D+00-0.430D+00 0.132D+01
|
||
|
Gap= 0.526 Goal= None Shift= 0.000
|
||
|
RMSDP=4.67D-09 MaxDP=3.75D-08 DE=-4.32D-12 OVMax= 1.00D-07
|
||
|
|
||
|
SCF Done: E(ROHF) = -150.801863353 A.U. after 11 cycles
|
||
|
NFock= 11 Conv=0.47D-08 -V/T= 2.0017
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 1.505505075469D+02 PE=-4.318877697451D+02 EE= 9.363217123110D+01
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Fri Apr 5 15:45:34 2019, MaxMem= 33554432 cpu: 0.4
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
Range of M.O.s used for correlation: 1 64
|
||
|
NBasis= 64 NAE= 9 NBE= 9 NFC= 0 NFV= 0
|
||
|
NROrb= 64 NOA= 9 NOB= 9 NVA= 55 NVB= 55
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.12465456D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.12465456D+02
|
||
|
|
||
|
Singles contribution to E2= -0.1032368614D-14
|
||
|
Leave Link 801 at Fri Apr 5 15:45:34 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 4 MOrb= 9 LenV= 33302402
|
||
|
LASXX= 526106 LTotXX= 526106 LenRXX= 1087770
|
||
|
LTotAB= 561664 MaxLAS= 737280 LenRXY= 0
|
||
|
NonZer= 1613876 LenScr= 2949120 LnRSAI= 737280
|
||
|
LnScr1= 1572864 LExtra= 0 Total= 6347034
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 9.
|
||
|
(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= 9 LenV= 33302402
|
||
|
LASXX= 526106 LTotXX= 526106 LenRXX= 941962
|
||
|
LTotAB= 415856 MaxLAS= 737280 LenRXY= 0
|
||
|
NonZer= 1468068 LenScr= 2883584 LnRSAI= 737280
|
||
|
LnScr1= 1572864 LExtra= 0 Total= 6135690
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 9.
|
||
|
(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 = 0.1525121012D-01 E2= -0.5460028062D-01
|
||
|
alpha-beta T2 = 0.8686165677D-01 E2= -0.3114755372D+00
|
||
|
beta-beta T2 = 0.1525121012D-01 E2= -0.5460028062D-01
|
||
|
ANorm= 0.1057054434D+01
|
||
|
E2 = -0.4206760984D+00 EUMP2 = -0.15122253945148D+03
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.15080186335D+03 E(PMP2)= -0.15122253945D+03
|
||
|
Leave Link 804 at Fri Apr 5 15:45:35 2019, MaxMem= 33554432 cpu: 0.8
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
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=3254722.
|
||
|
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= 2080 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= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
MP4(R+Q)= 0.12342268D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 9.0045272D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.4134085877
|
||
|
E3= -0.49469981D-02 EROMP3= -0.15122748645D+03
|
||
|
E4(SDQ)= -0.70407146D-02 ROMP4(SDQ)= -0.15123452716D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.41328083 E(Corr)= -151.21514418
|
||
|
NORM(A)= 0.10546387D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 4.9364700D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.4144181068
|
||
|
DE(Corr)= -0.41795722 E(CORR)= -151.21982057 Delta=-4.68D-03
|
||
|
NORM(A)= 0.10547480D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 3.9983511D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.4229853895
|
||
|
DE(Corr)= -0.42048507 E(CORR)= -151.22234842 Delta=-2.53D-03
|
||
|
NORM(A)= 0.10583634D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 2.3831474D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.4351559493
|
||
|
DE(Corr)= -0.42515615 E(CORR)= -151.22701951 Delta=-4.67D-03
|
||
|
NORM(A)= 0.10676540D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 8.6083019D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.4319770561
|
||
|
DE(Corr)= -0.43458948 E(CORR)= -151.23645283 Delta=-9.43D-03
|
||
|
NORM(A)= 0.10650065D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 1.0346705D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.4322437076
|
||
|
DE(Corr)= -0.43197584 E(CORR)= -151.23383919 Delta= 2.61D-03
|
||
|
NORM(A)= 0.10653173D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 1.7832765D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.4322352354
|
||
|
DE(Corr)= -0.43224045 E(CORR)= -151.23410380 Delta=-2.65D-04
|
||
|
NORM(A)= 0.10653275D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 8.9026391D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.4322417849
|
||
|
DE(Corr)= -0.43224416 E(CORR)= -151.23410751 Delta=-3.71D-06
|
||
|
NORM(A)= 0.10653292D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 3.8836479D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.4322403661
|
||
|
DE(Corr)= -0.43223852 E(CORR)= -151.23410187 Delta= 5.64D-06
|
||
|
NORM(A)= 0.10653305D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 1.6758983D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.4322397556
|
||
|
DE(Corr)= -0.43224032 E(CORR)= -151.23410367 Delta=-1.80D-06
|
||
|
NORM(A)= 0.10653302D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 9.5990107D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.4322402645
|
||
|
DE(Corr)= -0.43223992 E(CORR)= -151.23410327 Delta= 3.99D-07
|
||
|
NORM(A)= 0.10653307D+01
|
||
|
Iteration Nr. 12
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 4.9694159D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.4322401800
|
||
|
DE(Corr)= -0.43224020 E(CORR)= -151.23410355 Delta=-2.74D-07
|
||
|
NORM(A)= 0.10653308D+01
|
||
|
Iteration Nr. 13
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 2.3839156D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.4322403504
|
||
|
DE(Corr)= -0.43224028 E(CORR)= -151.23410363 Delta=-8.03D-08
|
||
|
NORM(A)= 0.10653310D+01
|
||
|
Iteration Nr. 14
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 1.1481003D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.4322403365
|
||
|
DE(Corr)= -0.43224033 E(CORR)= -151.23410368 Delta=-4.99D-08
|
||
|
NORM(A)= 0.10653311D+01
|
||
|
Iteration Nr. 15
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 5.0485272D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.4322403587
|
||
|
DE(Corr)= -0.43224035 E(CORR)= -151.23410371 Delta=-2.68D-08
|
||
|
NORM(A)= 0.10653311D+01
|
||
|
CI/CC converged in 15 iterations to DelEn=-2.68D-08 Conv= 1.00D-07 ErrA1= 5.05D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 4.69D-02
|
||
|
Time for triples= 24.03 seconds.
|
||
|
T4(CCSD)= -0.13933421D-01
|
||
|
T5(CCSD)= 0.83974152D-03
|
||
|
CCSD(T)= -0.15124719738D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Fri Apr 5 15:47:14 2019, MaxMem= 33554432 cpu: 48.6
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B)
|
||
|
Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A)
|
||
|
(B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B)
|
||
|
(B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A)
|
||
|
(B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B)
|
||
|
(A) (B) (B) (A) (B) (A) (B)
|
||
|
The electronic state is 1-A.
|
||
|
Alpha occ. eigenvalues -- -20.64219 -20.64190 -1.48337 -1.21884 -0.71810
|
||
|
Alpha occ. eigenvalues -- -0.71289 -0.61289 -0.51890 -0.48737
|
||
|
Alpha virt. eigenvalues -- 0.03910 0.04969 0.13461 0.16843 0.19970
|
||
|
Alpha virt. eigenvalues -- 0.21350 0.23176 0.23398 0.24249 0.28277
|
||
|
Alpha virt. eigenvalues -- 0.31411 0.35351 0.42122 0.42581 0.45451
|
||
|
Alpha virt. eigenvalues -- 0.48206 0.49984 0.63197 0.65313 0.84366
|
||
|
Alpha virt. eigenvalues -- 0.88727 1.05592 1.06415 1.07079 1.14629
|
||
|
Alpha virt. eigenvalues -- 1.17966 1.23961 1.28590 1.31299 1.43133
|
||
|
Alpha virt. eigenvalues -- 1.44607 1.51778 1.53919 1.69031 1.77161
|
||
|
Alpha virt. eigenvalues -- 2.05344 2.07621 2.12956 2.19645 2.29050
|
||
|
Alpha virt. eigenvalues -- 2.40375 2.54850 2.71155 2.85693 3.38471
|
||
|
Alpha virt. eigenvalues -- 3.52975 3.54633 3.64119 3.66413 3.66944
|
||
|
Alpha virt. eigenvalues -- 3.78370 3.79017 4.06885 4.12533 4.32546
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
O O O O O
|
||
|
Eigenvalues -- -20.64219 -20.64190 -1.48337 -1.21884 -0.71810
|
||
|
1 1 O 1S 0.70514 0.70530 -0.14943 -0.15127 0.01508
|
||
|
2 2S 0.01130 0.01224 0.31544 0.32573 -0.02912
|
||
|
3 3S -0.00435 -0.00988 0.29018 0.37298 -0.08833
|
||
|
4 4S -0.00234 -0.00315 0.04240 0.04937 0.00773
|
||
|
5 5PX 0.00077 0.00070 0.02835 0.06562 0.15452
|
||
|
6 5PY -0.00092 -0.00068 -0.07175 0.07809 0.20078
|
||
|
7 5PZ 0.00060 0.00054 0.02420 0.03741 0.29853
|
||
|
8 6PX -0.00094 -0.00028 -0.01276 -0.00578 0.05125
|
||
|
9 6PY 0.00036 0.00688 -0.04285 -0.02787 0.11179
|
||
|
10 6PZ -0.00070 -0.00045 0.00107 -0.00886 0.15984
|
||
|
11 7PX -0.00053 -0.00008 0.00922 0.00260 0.01779
|
||
|
12 7PY -0.00006 0.00065 -0.00255 -0.00536 -0.00070
|
||
|
13 7PZ -0.00038 0.00004 0.00798 0.00270 0.01562
|
||
|
14 8D 0 0.00005 0.00009 -0.00651 0.00243 0.00891
|
||
|
15 8D+1 0.00001 0.00004 0.00435 0.00636 0.01129
|
||
|
16 8D-1 -0.00002 -0.00001 -0.00051 0.00192 -0.00484
|
||
|
17 8D+2 0.00012 0.00019 -0.00802 0.00959 0.01845
|
||
|
18 8D-2 0.00001 -0.00002 0.00035 0.00099 0.00506
|
||
|
19 9D 0 0.00017 0.00122 -0.00492 -0.00708 0.01116
|
||
|
20 9D+1 -0.00006 -0.00013 -0.01491 -0.01486 -0.00681
|
||
|
21 9D-1 0.00003 0.00027 -0.00633 -0.00080 -0.00452
|
||
|
22 9D+2 0.00016 0.00204 -0.01606 -0.02597 0.00230
|
||
|
23 9D-2 0.00007 0.00012 -0.00295 -0.00486 0.00405
|
||
|
24 2 O 1S 0.70514 -0.70530 -0.14943 0.15127 0.01508
|
||
|
25 2S 0.01130 -0.01224 0.31544 -0.32573 -0.02912
|
||
|
26 3S -0.00435 0.00988 0.29018 -0.37298 -0.08833
|
||
|
27 4S -0.00234 0.00315 0.04240 -0.04937 0.00773
|
||
|
28 5PX -0.00077 0.00070 -0.02835 0.06562 -0.15452
|
||
|
29 5PY 0.00092 -0.00068 0.07175 0.07809 -0.20078
|
||
|
30 5PZ 0.00060 -0.00054 0.02420 -0.03741 0.29853
|
||
|
31 6PX 0.00094 -0.00028 0.01276 -0.00578 -0.05125
|
||
|
32 6PY -0.00036 0.00688 0.04285 -0.02787 -0.11179
|
||
|
33 6PZ -0.00070 0.00045 0.00107 0.00886 0.15984
|
||
|
34 7PX 0.00053 -0.00008 -0.00922 0.00260 -0.01779
|
||
|
35 7PY 0.00006 0.00065 0.00255 -0.00536 0.00070
|
||
|
36 7PZ -0.00038 -0.00004 0.00798 -0.00270 0.01562
|
||
|
37 8D 0 0.00005 -0.00009 -0.00651 -0.00243 0.00891
|
||
|
38 8D+1 -0.00001 0.00004 -0.00435 0.00636 -0.01129
|
||
|
39 8D-1 0.00002 -0.00001 0.00051 0.00192 0.00484
|
||
|
40 8D+2 0.00012 -0.00019 -0.00802 -0.00959 0.01845
|
||
|
41 8D-2 0.00001 0.00002 0.00035 -0.00099 0.00506
|
||
|
42 9D 0 0.00017 -0.00122 -0.00492 0.00708 0.01116
|
||
|
43 9D+1 0.00006 -0.00013 0.01491 -0.01486 0.00681
|
||
|
44 9D-1 -0.00003 0.00027 0.00633 -0.00080 0.00452
|
||
|
45 9D+2 0.00016 -0.00204 -0.01606 0.02597 0.00230
|
||
|
46 9D-2 0.00007 -0.00012 -0.00295 0.00486 0.00405
|
||
|
47 3 H 1S 0.00018 0.00013 0.13362 0.19697 0.26028
|
||
|
48 2S 0.00398 0.00034 -0.05246 0.00350 0.02377
|
||
|
49 3S 0.00027 0.00014 -0.00309 -0.00130 0.00001
|
||
|
50 4PX 0.00024 0.00026 -0.02153 -0.02968 -0.03018
|
||
|
51 4PY -0.00005 -0.00021 -0.00402 -0.00386 -0.00273
|
||
|
52 4PZ 0.00015 0.00021 -0.01390 -0.02006 -0.01375
|
||
|
53 5PX -0.00132 -0.00010 0.01347 -0.00122 0.00291
|
||
|
54 5PY -0.00049 -0.00012 0.01198 0.00114 0.00315
|
||
|
55 5PZ -0.00089 -0.00010 0.00855 -0.00030 0.00237
|
||
|
56 4 H 1S 0.00018 -0.00013 0.13362 -0.19697 0.26028
|
||
|
57 2S 0.00398 -0.00034 -0.05246 -0.00350 0.02377
|
||
|
58 3S 0.00027 -0.00014 -0.00309 0.00130 0.00001
|
||
|
59 4PX -0.00024 0.00026 0.02153 -0.02968 0.03018
|
||
|
60 4PY 0.00005 -0.00021 0.00402 -0.00386 0.00273
|
||
|
61 4PZ 0.00015 -0.00021 -0.01390 0.02006 -0.01375
|
||
|
62 5PX 0.00132 -0.00010 -0.01347 -0.00122 -0.00291
|
||
|
63 5PY 0.00049 -0.00012 -0.01198 0.00114 -0.00315
|
||
|
64 5PZ -0.00089 0.00010 0.00855 0.00030 0.00237
|
||
|
6 7 8 9 10
|
||
|
O O O O V
|
||
|
Eigenvalues -- -0.71289 -0.61289 -0.51890 -0.48737 0.03910
|
||
|
1 1 O 1S 0.04872 -0.02800 0.02992 0.01831 -0.01776
|
||
|
2 2S -0.11045 0.07499 -0.07084 -0.04133 0.04119
|
||
|
3 3S -0.19758 0.10438 -0.14960 -0.09305 0.11792
|
||
|
4 4S -0.03068 0.00453 -0.05549 -0.05276 0.98321
|
||
|
5 5PX 0.37146 0.07769 0.39397 -0.12715 0.02928
|
||
|
6 5PY -0.04217 0.33330 -0.17917 -0.01558 0.03471
|
||
|
7 5PZ 0.06898 -0.26549 -0.13912 0.45734 0.02661
|
||
|
8 6PX 0.20569 0.04222 0.25566 -0.11297 0.07224
|
||
|
9 6PY -0.02420 0.22403 -0.12964 -0.01778 0.03325
|
||
|
10 6PZ 0.01868 -0.18144 -0.11433 0.31658 0.07145
|
||
|
11 7PX 0.02083 0.00715 0.03869 -0.02014 0.17143
|
||
|
12 7PY 0.00321 0.02738 -0.02019 0.00055 0.09093
|
||
|
13 7PZ 0.00405 -0.02179 -0.01571 0.05835 0.11185
|
||
|
14 8D 0 -0.00300 0.00480 -0.00930 0.00617 0.00026
|
||
|
15 8D+1 0.00948 -0.00214 0.00553 0.00798 0.00184
|
||
|
16 8D-1 0.00090 0.01074 0.00277 0.00378 -0.00021
|
||
|
17 8D+2 0.00706 0.01713 0.00117 -0.00055 0.00040
|
||
|
18 8D-2 -0.00958 0.00493 0.00160 0.00411 -0.00039
|
||
|
19 9D 0 -0.00004 0.00408 -0.01086 0.00998 -0.00406
|
||
|
20 9D+1 -0.00073 -0.00299 -0.00586 -0.00101 0.00259
|
||
|
21 9D-1 -0.00064 0.01395 -0.00201 -0.00021 0.00022
|
||
|
22 9D+2 -0.00037 0.01668 -0.00678 -0.00812 -0.00050
|
||
|
23 9D-2 -0.01357 0.01132 -0.00674 0.00238 0.01184
|
||
|
24 2 O 1S -0.04872 -0.02800 0.02992 -0.01831 -0.01776
|
||
|
25 2S 0.11045 0.07499 -0.07084 0.04133 0.04119
|
||
|
26 3S 0.19758 0.10438 -0.14960 0.09305 0.11792
|
||
|
27 4S 0.03068 0.00453 -0.05549 0.05276 0.98321
|
||
|
28 5PX 0.37146 -0.07769 -0.39397 -0.12715 -0.02928
|
||
|
29 5PY -0.04217 -0.33330 0.17917 -0.01558 -0.03471
|
||
|
30 5PZ -0.06898 -0.26549 -0.13912 -0.45734 0.02661
|
||
|
31 6PX 0.20569 -0.04222 -0.25566 -0.11297 -0.07224
|
||
|
32 6PY -0.02420 -0.22403 0.12964 -0.01778 -0.03325
|
||
|
33 6PZ -0.01868 -0.18144 -0.11433 -0.31658 0.07145
|
||
|
34 7PX 0.02083 -0.00715 -0.03869 -0.02014 -0.17143
|
||
|
35 7PY 0.00321 -0.02738 0.02019 0.00055 -0.09093
|
||
|
36 7PZ -0.00405 -0.02179 -0.01571 -0.05835 0.11185
|
||
|
37 8D 0 0.00300 0.00480 -0.00930 -0.00617 0.00026
|
||
|
38 8D+1 0.00948 0.00214 -0.00553 0.00798 -0.00184
|
||
|
39 8D-1 0.00090 -0.01074 -0.00277 0.00378 0.00021
|
||
|
40 8D+2 -0.00706 0.01713 0.00117 0.00055 0.00040
|
||
|
41 8D-2 0.00958 0.00493 0.00160 -0.00411 -0.00039
|
||
|
42 9D 0 0.00004 0.00408 -0.01086 -0.00998 -0.00406
|
||
|
43 9D+1 -0.00073 0.00299 0.00586 -0.00101 -0.00259
|
||
|
44 9D-1 -0.00064 -0.01395 0.00201 -0.00021 -0.00022
|
||
|
45 9D+2 0.00037 0.01668 -0.00678 0.00812 -0.00050
|
||
|
46 9D-2 0.01357 0.01132 -0.00674 -0.00238 0.01184
|
||
|
47 3 H 1S 0.21591 0.03093 0.15548 0.11820 -0.01709
|
||
|
48 2S 0.00854 0.03527 0.04753 0.05722 -0.53625
|
||
|
49 3S -0.00636 0.00288 0.00463 0.00738 -0.94964
|
||
|
50 4PX -0.01746 -0.00029 -0.00580 -0.02064 -0.00383
|
||
|
51 4PY -0.00885 0.00665 -0.00729 -0.00292 -0.00013
|
||
|
52 4PZ -0.01853 -0.01244 -0.01960 0.00773 -0.00275
|
||
|
53 5PX 0.01239 -0.00447 0.00857 -0.00731 0.12418
|
||
|
54 5PY 0.00705 -0.01035 0.00648 0.00107 0.03714
|
||
|
55 5PZ 0.00927 -0.00601 -0.00182 0.00652 0.07994
|
||
|
56 4 H 1S -0.21591 0.03093 0.15548 -0.11820 -0.01709
|
||
|
57 2S -0.00854 0.03527 0.04753 -0.05722 -0.53625
|
||
|
58 3S 0.00636 0.00288 0.00463 -0.00738 -0.94964
|
||
|
59 4PX -0.01746 0.00029 0.00580 -0.02064 0.00383
|
||
|
60 4PY -0.00885 -0.00665 0.00729 -0.00292 0.00013
|
||
|
61 4PZ 0.01853 -0.01244 -0.01960 -0.00773 -0.00275
|
||
|
62 5PX 0.01239 0.00447 -0.00857 -0.00731 -0.12418
|
||
|
63 5PY 0.00705 0.01035 -0.00648 0.00107 -0.03714
|
||
|
64 5PZ -0.00927 -0.00601 -0.00182 -0.00652 0.07994
|
||
|
11 12 13 14 15
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.04969 0.13461 0.16843 0.19970 0.21350
|
||
|
1 1 O 1S 0.01581 -0.03719 -0.00339 0.03304 0.01404
|
||
|
2 2S -0.03447 0.08693 0.04302 -0.09151 -0.06062
|
||
|
3 3S -0.11175 0.21040 -0.20141 -0.02998 0.10785
|
||
|
4 4S -0.33415 4.95336 -1.95708 3.23867 2.03648
|
||
|
5 5PX -0.04210 -0.03808 0.04815 -0.12098 -0.08952
|
||
|
6 5PY 0.03389 -0.12168 -0.00433 0.13741 -0.06034
|
||
|
7 5PZ -0.02074 0.00997 0.11442 -0.04771 0.00647
|
||
|
8 6PX -0.07165 -0.00620 -0.11560 0.05345 -0.02791
|
||
|
9 6PY -0.03146 -0.22339 -0.01272 0.37935 -0.05051
|
||
|
10 6PZ -0.04015 0.03938 0.02531 0.04688 0.12465
|
||
|
11 7PX -0.30456 0.26119 -0.81466 1.14134 1.74223
|
||
|
12 7PY -0.32800 -2.44070 0.47656 -0.04715 0.97604
|
||
|
13 7PZ -0.13427 0.01247 -0.96385 0.63137 0.06383
|
||
|
14 8D 0 -0.00057 0.00769 0.00015 -0.00155 0.00233
|
||
|
15 8D+1 -0.00032 -0.00246 0.00242 -0.00417 -0.00090
|
||
|
16 8D-1 0.00088 -0.00110 -0.00949 0.00072 -0.00582
|
||
|
17 8D+2 -0.00124 0.00837 -0.00548 -0.00848 -0.00856
|
||
|
18 8D-2 0.00232 0.00168 -0.00122 0.00836 -0.00133
|
||
|
19 9D 0 -0.01219 -0.03431 -0.00143 0.01944 -0.01237
|
||
|
20 9D+1 -0.00652 0.01469 -0.03621 0.04469 0.02097
|
||
|
21 9D-1 -0.00587 -0.00421 0.01186 0.02610 0.02411
|
||
|
22 9D+2 -0.02898 -0.03730 -0.01217 0.07870 0.03328
|
||
|
23 9D-2 -0.00068 -0.00748 -0.00465 0.01236 0.02559
|
||
|
24 2 O 1S -0.01581 0.03719 -0.00339 -0.03304 0.01404
|
||
|
25 2S 0.03447 -0.08693 0.04302 0.09151 -0.06062
|
||
|
26 3S 0.11175 -0.21040 -0.20141 0.02998 0.10785
|
||
|
27 4S 0.33415 -4.95336 -1.95708 -3.23867 2.03648
|
||
|
28 5PX -0.04210 -0.03808 -0.04815 -0.12098 0.08952
|
||
|
29 5PY 0.03389 -0.12168 0.00433 0.13741 0.06034
|
||
|
30 5PZ 0.02074 -0.00997 0.11442 0.04771 0.00647
|
||
|
31 6PX -0.07165 -0.00620 0.11560 0.05345 0.02791
|
||
|
32 6PY -0.03146 -0.22339 0.01272 0.37935 0.05051
|
||
|
33 6PZ 0.04015 -0.03938 0.02531 -0.04688 0.12465
|
||
|
34 7PX -0.30456 0.26119 0.81466 1.14134 -1.74223
|
||
|
35 7PY -0.32800 -2.44070 -0.47656 -0.04715 -0.97604
|
||
|
36 7PZ 0.13427 -0.01247 -0.96385 -0.63137 0.06383
|
||
|
37 8D 0 0.00057 -0.00769 0.00015 0.00155 0.00233
|
||
|
38 8D+1 -0.00032 -0.00246 -0.00242 -0.00417 0.00090
|
||
|
39 8D-1 0.00088 -0.00110 0.00949 0.00072 0.00582
|
||
|
40 8D+2 0.00124 -0.00837 -0.00548 0.00848 -0.00856
|
||
|
41 8D-2 -0.00232 -0.00168 -0.00122 -0.00836 -0.00133
|
||
|
42 9D 0 0.01219 0.03431 -0.00143 -0.01944 -0.01237
|
||
|
43 9D+1 -0.00652 0.01469 0.03621 0.04469 -0.02097
|
||
|
44 9D-1 -0.00587 -0.00421 -0.01186 0.02610 -0.02411
|
||
|
45 9D+2 0.02898 0.03730 -0.01217 -0.07870 0.03328
|
||
|
46 9D-2 0.00068 0.00748 -0.00465 -0.01236 0.02559
|
||
|
47 3 H 1S 0.01609 -0.01663 -0.00254 -0.00034 -0.01965
|
||
|
48 2S 0.47283 -0.54950 1.96858 -1.88225 -1.29250
|
||
|
49 3S 2.01121 0.89349 0.50621 -1.73373 -0.65216
|
||
|
50 4PX 0.00271 0.00506 -0.03095 0.03407 0.02171
|
||
|
51 4PY 0.00594 -0.01080 -0.00089 0.00697 0.01352
|
||
|
52 4PZ 0.00251 -0.00006 -0.02923 0.01790 0.00834
|
||
|
53 5PX -0.09423 0.01356 -0.44815 0.51785 0.31016
|
||
|
54 5PY -0.00369 0.04610 -0.34039 0.22177 -0.15067
|
||
|
55 5PZ -0.08913 0.07162 -0.15001 0.44608 0.35759
|
||
|
56 4 H 1S -0.01609 0.01663 -0.00254 0.00034 -0.01965
|
||
|
57 2S -0.47283 0.54950 1.96858 1.88225 -1.29250
|
||
|
58 3S -2.01121 -0.89349 0.50621 1.73373 -0.65216
|
||
|
59 4PX 0.00271 0.00506 0.03095 0.03407 -0.02171
|
||
|
60 4PY 0.00594 -0.01080 0.00089 0.00697 -0.01352
|
||
|
61 4PZ -0.00251 0.00006 -0.02923 -0.01790 0.00834
|
||
|
62 5PX -0.09423 0.01356 0.44815 0.51785 -0.31016
|
||
|
63 5PY -0.00369 0.04610 0.34039 0.22177 0.15067
|
||
|
64 5PZ 0.08913 -0.07162 -0.15001 -0.44608 0.35759
|
||
|
16 17 18 19 20
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.23176 0.23398 0.24249 0.28277 0.31411
|
||
|
1 1 O 1S -0.03069 -0.00492 -0.02524 -0.00288 0.05043
|
||
|
2 2S 0.06858 0.00901 0.06416 0.00677 -0.11778
|
||
|
3 3S 0.18694 0.04598 0.08395 0.08730 -0.39864
|
||
|
4 4S -0.47760 2.39465 -1.06849 -0.96148 2.53464
|
||
|
5 5PX 0.08022 0.03772 -0.03095 -0.08964 0.03113
|
||
|
6 5PY -0.01179 -0.01651 0.06228 -0.17905 0.39188
|
||
|
7 5PZ -0.00099 -0.09086 0.04463 -0.09728 -0.02015
|
||
|
8 6PX 0.04400 0.11722 -0.12671 -0.10161 -0.02566
|
||
|
9 6PY -0.05398 -0.03423 0.10489 -0.09619 0.11881
|
||
|
10 6PZ -0.10486 -0.13622 0.01504 -0.17447 -0.09791
|
||
|
11 7PX 0.34133 -0.01293 1.21135 -0.65762 -0.72752
|
||
|
12 7PY 0.77072 -0.62160 -0.88942 -0.04298 -2.12824
|
||
|
13 7PZ 0.33345 1.95793 -0.11118 -0.53763 -0.60683
|
||
|
14 8D 0 -0.01000 -0.00438 0.00811 0.00223 -0.00345
|
||
|
15 8D+1 -0.00555 -0.00678 -0.00286 0.01222 0.00165
|
||
|
16 8D-1 -0.00267 0.00521 0.00205 -0.00145 0.00561
|
||
|
17 8D+2 -0.01578 0.00446 -0.00031 0.00827 -0.00656
|
||
|
18 8D-2 0.00027 -0.00568 0.00886 -0.00069 0.00793
|
||
|
19 9D 0 0.02459 0.01165 -0.02336 0.01661 -0.09009
|
||
|
20 9D+1 0.02214 0.02320 0.00322 -0.03040 -0.01429
|
||
|
21 9D-1 0.01109 -0.01566 -0.01519 -0.00032 -0.00981
|
||
|
22 9D+2 0.02277 -0.01837 -0.00745 0.00737 -0.16337
|
||
|
23 9D-2 -0.00496 0.01667 -0.04740 0.00256 -0.01268
|
||
|
24 2 O 1S -0.03069 0.00492 -0.02524 0.00288 -0.05043
|
||
|
25 2S 0.06858 -0.00901 0.06416 -0.00677 0.11778
|
||
|
26 3S 0.18694 -0.04598 0.08395 -0.08730 0.39864
|
||
|
27 4S -0.47760 -2.39465 -1.06849 0.96148 -2.53464
|
||
|
28 5PX -0.08022 0.03772 0.03095 -0.08964 0.03113
|
||
|
29 5PY 0.01179 -0.01651 -0.06228 -0.17905 0.39188
|
||
|
30 5PZ -0.00099 0.09086 0.04463 0.09728 0.02015
|
||
|
31 6PX -0.04400 0.11722 0.12671 -0.10161 -0.02566
|
||
|
32 6PY 0.05398 -0.03423 -0.10489 -0.09619 0.11881
|
||
|
33 6PZ -0.10486 0.13622 0.01504 0.17447 0.09791
|
||
|
34 7PX -0.34133 -0.01293 -1.21135 -0.65762 -0.72752
|
||
|
35 7PY -0.77072 -0.62160 0.88942 -0.04298 -2.12824
|
||
|
36 7PZ 0.33345 -1.95793 -0.11118 0.53763 0.60683
|
||
|
37 8D 0 -0.01000 0.00438 0.00811 -0.00223 0.00345
|
||
|
38 8D+1 0.00555 -0.00678 0.00286 0.01222 0.00165
|
||
|
39 8D-1 0.00267 0.00521 -0.00205 -0.00145 0.00561
|
||
|
40 8D+2 -0.01578 -0.00446 -0.00031 -0.00827 0.00656
|
||
|
41 8D-2 0.00027 0.00568 0.00886 0.00069 -0.00793
|
||
|
42 9D 0 0.02459 -0.01165 -0.02336 -0.01661 0.09009
|
||
|
43 9D+1 -0.02214 0.02320 -0.00322 -0.03040 -0.01429
|
||
|
44 9D-1 -0.01109 -0.01566 0.01519 -0.00032 -0.00981
|
||
|
45 9D+2 0.02277 0.01837 -0.00745 -0.00737 0.16337
|
||
|
46 9D-2 -0.00496 -0.01667 -0.04740 -0.00256 0.01268
|
||
|
47 3 H 1S -0.06970 -0.02130 -0.01132 0.12521 0.05895
|
||
|
48 2S -0.03327 -0.75723 -0.01680 1.24266 1.33313
|
||
|
49 3S 0.30058 0.10934 0.58041 -0.03779 1.17447
|
||
|
50 4PX -0.00909 0.00027 -0.00487 -0.00865 -0.02321
|
||
|
51 4PY 0.01099 0.00788 0.00412 -0.01906 0.01813
|
||
|
52 4PZ -0.00399 0.00993 -0.00554 -0.00127 -0.01422
|
||
|
53 5PX -0.34168 0.17962 -0.35385 0.42252 -0.20898
|
||
|
54 5PY -0.15594 -0.11799 0.07156 -0.00423 0.13643
|
||
|
55 5PZ -0.26278 -0.11687 -0.11336 0.37858 -0.06916
|
||
|
56 4 H 1S -0.06970 0.02130 -0.01132 -0.12521 -0.05895
|
||
|
57 2S -0.03327 0.75723 -0.01680 -1.24266 -1.33313
|
||
|
58 3S 0.30058 -0.10934 0.58041 0.03779 -1.17447
|
||
|
59 4PX 0.00909 0.00027 0.00487 -0.00865 -0.02321
|
||
|
60 4PY -0.01099 0.00788 -0.00412 -0.01906 0.01813
|
||
|
61 4PZ -0.00399 -0.00993 -0.00554 0.00127 0.01422
|
||
|
62 5PX 0.34168 0.17962 0.35385 0.42252 -0.20898
|
||
|
63 5PY 0.15594 -0.11799 -0.07156 -0.00423 0.13643
|
||
|
64 5PZ -0.26278 0.11687 -0.11336 -0.37858 0.06916
|
||
|
21 22 23 24 25
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.35351 0.42122 0.42581 0.45451 0.48206
|
||
|
1 1 O 1S -0.00762 0.01385 -0.00579 0.00294 -0.00451
|
||
|
2 2S 0.01129 -0.07990 0.00633 -0.01847 0.00600
|
||
|
3 3S 0.07860 0.10477 0.08950 0.01052 0.03971
|
||
|
4 4S -1.75728 12.46546 -3.08732 4.91802 0.24868
|
||
|
5 5PX -0.09189 0.04299 -0.09141 0.03862 0.07591
|
||
|
6 5PY -0.00201 -0.11240 -0.02165 0.04276 -0.13564
|
||
|
7 5PZ -0.00001 0.03536 -0.09610 -0.00019 -0.05017
|
||
|
8 6PX -0.36336 0.32471 -0.28301 0.21503 0.22241
|
||
|
9 6PY -0.02648 -0.66057 -0.13846 0.01999 -0.42082
|
||
|
10 6PZ 0.00921 0.27904 -0.38805 -0.06247 -0.16570
|
||
|
11 7PX -0.95316 0.20106 -1.42417 0.71156 0.40525
|
||
|
12 7PY 0.21809 -3.59643 -0.02254 -0.66172 -0.45975
|
||
|
13 7PZ -0.03662 0.45236 -0.98341 0.17820 -0.88331
|
||
|
14 8D 0 -0.02107 0.00143 0.00337 0.01585 0.00913
|
||
|
15 8D+1 -0.00571 -0.00170 0.00704 0.00817 0.00018
|
||
|
16 8D-1 -0.00398 -0.00693 0.00742 -0.00204 0.00654
|
||
|
17 8D+2 0.00481 0.01639 -0.01553 -0.00402 -0.00513
|
||
|
18 8D-2 0.00428 -0.00430 0.00309 -0.02070 0.01524
|
||
|
19 9D 0 0.05132 -0.07228 -0.01171 -0.08940 -0.04077
|
||
|
20 9D+1 0.00161 0.03053 -0.05943 -0.01744 0.00230
|
||
|
21 9D-1 0.01360 0.02598 -0.01195 0.02205 -0.05063
|
||
|
22 9D+2 -0.03123 -0.14848 0.01814 -0.02253 0.02963
|
||
|
23 9D-2 -0.02625 0.01008 -0.02529 0.04822 -0.04259
|
||
|
24 2 O 1S -0.00762 -0.01385 -0.00579 -0.00294 0.00451
|
||
|
25 2S 0.01129 0.07990 0.00633 0.01847 -0.00600
|
||
|
26 3S 0.07860 -0.10477 0.08950 -0.01052 -0.03971
|
||
|
27 4S -1.75728 -12.46546 -3.08732 -4.91802 -0.24868
|
||
|
28 5PX 0.09189 0.04299 0.09141 0.03862 0.07591
|
||
|
29 5PY 0.00201 -0.11240 0.02165 0.04276 -0.13564
|
||
|
30 5PZ -0.00001 -0.03536 -0.09610 0.00019 0.05017
|
||
|
31 6PX 0.36336 0.32471 0.28301 0.21503 0.22241
|
||
|
32 6PY 0.02648 -0.66057 0.13846 0.01999 -0.42082
|
||
|
33 6PZ 0.00921 -0.27904 -0.38805 0.06247 0.16570
|
||
|
34 7PX 0.95316 0.20106 1.42417 0.71156 0.40525
|
||
|
35 7PY -0.21809 -3.59643 0.02254 -0.66172 -0.45975
|
||
|
36 7PZ -0.03662 -0.45236 -0.98341 -0.17820 0.88331
|
||
|
37 8D 0 -0.02107 -0.00143 0.00337 -0.01585 -0.00913
|
||
|
38 8D+1 0.00571 -0.00170 -0.00704 0.00817 0.00018
|
||
|
39 8D-1 0.00398 -0.00693 -0.00742 -0.00204 0.00654
|
||
|
40 8D+2 0.00481 -0.01639 -0.01553 0.00402 0.00513
|
||
|
41 8D-2 0.00428 0.00430 0.00309 0.02070 -0.01524
|
||
|
42 9D 0 0.05132 0.07228 -0.01171 0.08940 0.04077
|
||
|
43 9D+1 -0.00161 0.03053 0.05943 -0.01744 0.00230
|
||
|
44 9D-1 -0.01360 0.02598 0.01195 0.02205 -0.05063
|
||
|
45 9D+2 -0.03123 0.14848 0.01814 0.02253 -0.02963
|
||
|
46 9D-2 -0.02625 -0.01008 -0.02529 -0.04822 0.04259
|
||
|
47 3 H 1S 0.06914 -0.00960 0.11642 -0.05119 -0.00177
|
||
|
48 2S 1.88077 -2.41151 3.39504 -1.64602 -0.02251
|
||
|
49 3S 0.18764 0.30991 0.33187 -0.23829 -0.11719
|
||
|
50 4PX -0.01843 0.02634 -0.02922 0.00568 0.00122
|
||
|
51 4PY -0.00266 0.01729 -0.00251 0.00579 0.00226
|
||
|
52 4PZ -0.01803 0.01681 -0.01508 0.01030 -0.00118
|
||
|
53 5PX 0.41137 0.71685 -0.45031 -0.35605 -0.69665
|
||
|
54 5PY -0.10979 0.01902 0.22640 -0.85363 1.03962
|
||
|
55 5PZ -0.72121 0.03925 0.52994 0.91248 0.59025
|
||
|
56 4 H 1S 0.06914 0.00960 0.11642 0.05119 0.00177
|
||
|
57 2S 1.88077 2.41151 3.39504 1.64602 0.02251
|
||
|
58 3S 0.18764 -0.30991 0.33187 0.23829 0.11719
|
||
|
59 4PX 0.01843 0.02634 0.02922 0.00568 0.00122
|
||
|
60 4PY 0.00266 0.01729 0.00251 0.00579 0.00226
|
||
|
61 4PZ -0.01803 -0.01681 -0.01508 -0.01030 0.00118
|
||
|
62 5PX -0.41137 0.71685 0.45031 -0.35605 -0.69665
|
||
|
63 5PY 0.10979 0.01902 -0.22640 -0.85363 1.03962
|
||
|
64 5PZ -0.72121 -0.03925 0.52994 -0.91248 -0.59025
|
||
|
26 27 28 29 30
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.49984 0.63197 0.65313 0.84366 0.88727
|
||
|
1 1 O 1S 0.00381 0.07010 0.03735 -0.02172 0.00545
|
||
|
2 2S -0.00021 -0.01472 -0.05267 0.08128 0.10544
|
||
|
3 3S -0.05374 -1.74654 -1.02917 -0.08744 -0.82838
|
||
|
4 4S 0.84209 -3.52075 -3.76798 -3.00966 -2.65982
|
||
|
5 5PX 0.00230 -0.12360 -0.17871 0.02500 0.13174
|
||
|
6 5PY -0.07266 -0.03456 -0.09523 -0.03143 -0.01558
|
||
|
7 5PZ 0.09410 -0.10572 -0.09531 0.08217 -0.02150
|
||
|
8 6PX 0.07892 -0.41532 -0.75131 -0.40925 -0.31231
|
||
|
9 6PY -0.31155 -0.09655 -1.21827 -0.96012 0.07716
|
||
|
10 6PZ 0.27291 -0.38785 -0.33268 -0.20852 -0.24218
|
||
|
11 7PX -0.58142 -0.72051 -0.85672 -0.99021 -1.28277
|
||
|
12 7PY -1.36905 -0.21742 -0.26603 -0.25160 -0.19220
|
||
|
13 7PZ 0.40079 -0.40704 -0.52079 -0.93556 -0.59377
|
||
|
14 8D 0 -0.00544 0.00189 0.00794 0.00663 0.00258
|
||
|
15 8D+1 -0.00050 -0.00953 -0.00336 -0.02586 -0.02923
|
||
|
16 8D-1 0.01508 0.00063 0.00393 -0.00496 -0.01415
|
||
|
17 8D+2 -0.01202 0.00241 0.00562 -0.01295 -0.01396
|
||
|
18 8D-2 0.00772 0.00617 -0.00249 -0.01884 -0.01083
|
||
|
19 9D 0 0.00687 0.00162 -0.16039 -0.09467 0.07175
|
||
|
20 9D+1 0.00948 0.03550 0.01170 -0.45734 -0.36053
|
||
|
21 9D-1 -0.03409 0.02151 -0.05573 -0.01855 -0.17470
|
||
|
22 9D+2 0.01750 0.02687 -0.26245 -0.42669 -0.34429
|
||
|
23 9D-2 -0.05647 -0.05267 0.02365 -0.14381 0.04362
|
||
|
24 2 O 1S 0.00381 0.07010 -0.03735 0.02172 0.00545
|
||
|
25 2S -0.00021 -0.01472 0.05267 -0.08128 0.10544
|
||
|
26 3S -0.05374 -1.74654 1.02917 0.08744 -0.82838
|
||
|
27 4S 0.84209 -3.52075 3.76798 3.00966 -2.65982
|
||
|
28 5PX -0.00230 0.12360 -0.17871 0.02500 -0.13174
|
||
|
29 5PY 0.07266 0.03456 -0.09523 -0.03143 0.01558
|
||
|
30 5PZ 0.09410 -0.10572 0.09531 -0.08217 -0.02150
|
||
|
31 6PX -0.07892 0.41532 -0.75131 -0.40925 0.31231
|
||
|
32 6PY 0.31155 0.09655 -1.21827 -0.96012 -0.07716
|
||
|
33 6PZ 0.27291 -0.38785 0.33268 0.20852 -0.24218
|
||
|
34 7PX 0.58142 0.72051 -0.85672 -0.99021 1.28277
|
||
|
35 7PY 1.36905 0.21742 -0.26603 -0.25160 0.19220
|
||
|
36 7PZ 0.40079 -0.40704 0.52079 0.93556 -0.59377
|
||
|
37 8D 0 -0.00544 0.00189 -0.00794 -0.00663 0.00258
|
||
|
38 8D+1 0.00050 0.00953 -0.00336 -0.02586 0.02923
|
||
|
39 8D-1 -0.01508 -0.00063 0.00393 -0.00496 0.01415
|
||
|
40 8D+2 -0.01202 0.00241 -0.00562 0.01295 -0.01396
|
||
|
41 8D-2 0.00772 0.00617 0.00249 0.01884 -0.01083
|
||
|
42 9D 0 0.00687 0.00162 0.16039 0.09467 0.07175
|
||
|
43 9D+1 -0.00948 -0.03550 0.01170 -0.45734 0.36053
|
||
|
44 9D-1 0.03409 -0.02151 -0.05573 -0.01855 0.17470
|
||
|
45 9D+2 0.01750 0.02687 0.26245 0.42669 -0.34429
|
||
|
46 9D-2 -0.05647 -0.05267 -0.02365 0.14381 0.04362
|
||
|
47 3 H 1S -0.04465 0.14836 0.22650 -0.39040 -0.43734
|
||
|
48 2S -1.10294 4.31902 5.15691 4.08743 3.79763
|
||
|
49 3S -0.04335 0.60721 1.07462 0.51720 0.18997
|
||
|
50 4PX -0.00122 0.00420 0.00366 -0.15280 -0.14792
|
||
|
51 4PY -0.00078 0.01134 0.03550 -0.01410 -0.05385
|
||
|
52 4PZ 0.00600 0.00254 0.00010 -0.10466 -0.10487
|
||
|
53 5PX 0.06969 -1.66328 -2.06376 -0.62749 -0.40306
|
||
|
54 5PY 1.56770 -0.32985 -0.63680 -0.07429 -0.13173
|
||
|
55 5PZ -0.32113 -1.18529 -1.34467 -0.38343 -0.33216
|
||
|
56 4 H 1S -0.04465 0.14836 -0.22650 0.39040 -0.43734
|
||
|
57 2S -1.10294 4.31902 -5.15691 -4.08743 3.79763
|
||
|
58 3S -0.04335 0.60721 -1.07462 -0.51720 0.18997
|
||
|
59 4PX 0.00122 -0.00420 0.00366 -0.15280 0.14792
|
||
|
60 4PY 0.00078 -0.01134 0.03550 -0.01410 0.05385
|
||
|
61 4PZ 0.00600 0.00254 -0.00010 0.10466 -0.10487
|
||
|
62 5PX -0.06969 1.66328 -2.06376 -0.62749 0.40306
|
||
|
63 5PY -1.56770 0.32985 -0.63680 -0.07429 0.13173
|
||
|
64 5PZ -0.32113 -1.18529 1.34467 0.38343 -0.33216
|
||
|
31 32 33 34 35
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.05592 1.06415 1.07079 1.14629 1.17966
|
||
|
1 1 O 1S -0.00341 -0.00285 -0.01470 -0.02291 -0.00677
|
||
|
2 2S 0.00316 0.05799 0.03397 0.05883 -0.00809
|
||
|
3 3S 0.18637 -0.22363 0.19154 0.20414 0.44007
|
||
|
4 4S -0.35253 -0.61838 0.25134 1.57060 -0.48310
|
||
|
5 5PX -0.01162 0.13569 0.00834 0.04314 0.04499
|
||
|
6 5PY 0.09434 0.02027 -0.11901 -0.08489 0.22169
|
||
|
7 5PZ 0.05658 -0.03646 0.04563 0.20808 0.06324
|
||
|
8 6PX -0.02555 -0.10098 -0.25625 -0.09947 -0.07120
|
||
|
9 6PY -0.12176 0.05755 -0.51846 -0.85493 -0.56305
|
||
|
10 6PZ 0.14966 0.06245 -0.08150 -0.16639 -0.17091
|
||
|
11 7PX -0.31647 0.17252 -0.05369 -0.37540 -0.50789
|
||
|
12 7PY 0.52551 0.21763 -0.59604 -0.72923 -0.01028
|
||
|
13 7PZ 0.02646 -0.46134 -0.13291 0.48358 -0.09738
|
||
|
14 8D 0 -0.00654 0.00619 0.00681 0.00278 -0.00675
|
||
|
15 8D+1 -0.00102 -0.00922 -0.01685 -0.02114 -0.01062
|
||
|
16 8D-1 0.00382 -0.00282 -0.00576 0.00320 -0.00945
|
||
|
17 8D+2 -0.00602 -0.01056 0.00274 0.00212 -0.02194
|
||
|
18 8D-2 0.00171 -0.00098 -0.01425 -0.00675 -0.00283
|
||
|
19 9D 0 0.58718 -0.43341 -0.13614 0.14048 0.20331
|
||
|
20 9D+1 -0.08111 -0.31798 0.38996 0.27228 -0.23446
|
||
|
21 9D-1 0.41135 0.41162 0.02246 -0.24086 -0.27679
|
||
|
22 9D+2 -0.02978 0.16616 -0.35307 -0.68832 0.70182
|
||
|
23 9D-2 -0.00534 -0.08767 -0.51993 0.36078 -0.02111
|
||
|
24 2 O 1S -0.00341 -0.00285 0.01470 0.02291 -0.00677
|
||
|
25 2S 0.00316 0.05799 -0.03397 -0.05883 -0.00809
|
||
|
26 3S 0.18637 -0.22363 -0.19154 -0.20414 0.44007
|
||
|
27 4S -0.35253 -0.61838 -0.25134 -1.57060 -0.48310
|
||
|
28 5PX 0.01162 -0.13569 0.00834 0.04314 -0.04499
|
||
|
29 5PY -0.09434 -0.02027 -0.11901 -0.08489 -0.22169
|
||
|
30 5PZ 0.05658 -0.03646 -0.04563 -0.20808 0.06324
|
||
|
31 6PX 0.02555 0.10098 -0.25625 -0.09947 0.07120
|
||
|
32 6PY 0.12176 -0.05755 -0.51846 -0.85493 0.56305
|
||
|
33 6PZ 0.14966 0.06245 0.08150 0.16639 -0.17091
|
||
|
34 7PX 0.31647 -0.17252 -0.05369 -0.37540 0.50789
|
||
|
35 7PY -0.52551 -0.21763 -0.59604 -0.72923 0.01028
|
||
|
36 7PZ 0.02646 -0.46134 0.13291 -0.48358 -0.09738
|
||
|
37 8D 0 -0.00654 0.00619 -0.00681 -0.00278 -0.00675
|
||
|
38 8D+1 0.00102 0.00922 -0.01685 -0.02114 0.01062
|
||
|
39 8D-1 -0.00382 0.00282 -0.00576 0.00320 0.00945
|
||
|
40 8D+2 -0.00602 -0.01056 -0.00274 -0.00212 -0.02194
|
||
|
41 8D-2 0.00171 -0.00098 0.01425 0.00675 -0.00283
|
||
|
42 9D 0 0.58718 -0.43341 0.13614 -0.14048 0.20331
|
||
|
43 9D+1 0.08111 0.31798 0.38996 0.27228 0.23446
|
||
|
44 9D-1 -0.41135 -0.41162 0.02246 -0.24086 0.27679
|
||
|
45 9D+2 -0.02978 0.16616 0.35307 0.68832 0.70182
|
||
|
46 9D-2 -0.00534 -0.08767 0.51993 -0.36078 -0.02111
|
||
|
47 3 H 1S -0.06421 -0.19229 -0.11776 -0.20685 -0.14187
|
||
|
48 2S 0.51483 1.00879 0.71427 1.18304 0.47550
|
||
|
49 3S -0.02757 0.02038 0.13360 0.27587 0.01394
|
||
|
50 4PX -0.03321 -0.06279 -0.04314 -0.13297 -0.06027
|
||
|
51 4PY 0.03044 -0.01963 -0.10269 -0.00911 -0.05229
|
||
|
52 4PZ 0.00036 -0.07236 -0.02654 -0.06094 -0.06362
|
||
|
53 5PX 0.31565 -0.30863 -0.16759 -0.11457 -0.10232
|
||
|
54 5PY -0.29413 -0.31079 0.56508 -0.38312 0.69321
|
||
|
55 5PZ -0.31742 0.37346 -0.36081 -0.51505 0.17620
|
||
|
56 4 H 1S -0.06421 -0.19229 0.11776 0.20685 -0.14187
|
||
|
57 2S 0.51483 1.00879 -0.71427 -1.18304 0.47550
|
||
|
58 3S -0.02757 0.02038 -0.13360 -0.27587 0.01394
|
||
|
59 4PX 0.03321 0.06279 -0.04314 -0.13297 0.06027
|
||
|
60 4PY -0.03044 0.01963 -0.10269 -0.00911 0.05229
|
||
|
61 4PZ 0.00036 -0.07236 0.02654 0.06094 -0.06362
|
||
|
62 5PX -0.31565 0.30863 -0.16759 -0.11457 0.10232
|
||
|
63 5PY 0.29413 0.31079 0.56508 -0.38312 -0.69321
|
||
|
64 5PZ -0.31742 0.37346 0.36081 0.51505 0.17620
|
||
|
36 37 38 39 40
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.23961 1.28590 1.31299 1.43133 1.44607
|
||
|
1 1 O 1S -0.02938 0.01920 -0.03579 -0.06928 0.01728
|
||
|
2 2S 0.04095 -0.05834 0.02839 -0.00475 -0.01203
|
||
|
3 3S 0.50113 -0.54125 0.87003 2.09671 -0.82375
|
||
|
4 4S 2.04954 -1.68101 3.62998 7.13198 -2.14703
|
||
|
5 5PX 0.07791 0.40580 0.11414 -0.48112 0.05283
|
||
|
6 5PY -0.23420 0.00424 -0.04048 0.14383 0.05827
|
||
|
7 5PZ 0.07800 -0.06808 -0.37107 -0.04585 0.53998
|
||
|
8 6PX -0.15491 -0.51145 -0.03917 0.95672 -0.52975
|
||
|
9 6PY -1.03801 -0.09746 -0.93979 -2.23609 0.01015
|
||
|
10 6PZ -0.22055 -0.09923 0.29118 0.35636 -0.97324
|
||
|
11 7PX -0.01924 -0.15300 -0.00081 0.23526 -0.50846
|
||
|
12 7PY -0.80387 -0.19790 -0.85651 -1.76780 0.35144
|
||
|
13 7PZ -0.12980 -0.17949 -0.08067 0.17402 -0.35138
|
||
|
14 8D 0 0.02084 0.00546 -0.00046 0.00098 0.00781
|
||
|
15 8D+1 -0.01131 -0.02531 0.00470 0.03653 -0.04207
|
||
|
16 8D-1 -0.00375 -0.00916 -0.02337 0.01671 0.00480
|
||
|
17 8D+2 0.00824 -0.00929 0.01385 0.03061 -0.01994
|
||
|
18 8D-2 -0.00001 0.01519 0.00991 0.00768 -0.02330
|
||
|
19 9D 0 -1.02007 0.12436 -0.08306 -0.52604 -0.17487
|
||
|
20 9D+1 -0.01600 0.32337 0.09844 -0.06537 0.33126
|
||
|
21 9D-1 -0.01704 -0.02982 0.88549 -0.29444 0.06726
|
||
|
22 9D+2 -0.37792 -0.03654 -0.64655 -0.94929 -0.04457
|
||
|
23 9D-2 0.20884 -0.82922 0.11025 -0.04255 0.44031
|
||
|
24 2 O 1S 0.02938 0.01920 0.03579 0.06928 0.01728
|
||
|
25 2S -0.04095 -0.05834 -0.02839 0.00475 -0.01203
|
||
|
26 3S -0.50113 -0.54125 -0.87003 -2.09671 -0.82375
|
||
|
27 4S -2.04954 -1.68101 -3.62998 -7.13198 -2.14703
|
||
|
28 5PX 0.07791 -0.40580 0.11414 -0.48112 -0.05283
|
||
|
29 5PY -0.23420 -0.00424 -0.04048 0.14383 -0.05827
|
||
|
30 5PZ -0.07800 -0.06808 0.37107 0.04585 0.53998
|
||
|
31 6PX -0.15491 0.51145 -0.03917 0.95672 0.52975
|
||
|
32 6PY -1.03801 0.09746 -0.93979 -2.23609 -0.01015
|
||
|
33 6PZ 0.22055 -0.09923 -0.29118 -0.35636 -0.97324
|
||
|
34 7PX -0.01924 0.15300 -0.00081 0.23526 0.50846
|
||
|
35 7PY -0.80387 0.19790 -0.85651 -1.76780 -0.35144
|
||
|
36 7PZ 0.12980 -0.17949 0.08067 -0.17402 -0.35138
|
||
|
37 8D 0 -0.02084 0.00546 0.00046 -0.00098 0.00781
|
||
|
38 8D+1 -0.01131 0.02531 0.00470 0.03653 0.04207
|
||
|
39 8D-1 -0.00375 0.00916 -0.02337 0.01671 -0.00480
|
||
|
40 8D+2 -0.00824 -0.00929 -0.01385 -0.03061 -0.01994
|
||
|
41 8D-2 0.00001 0.01519 -0.00991 -0.00768 -0.02330
|
||
|
42 9D 0 1.02007 0.12436 0.08306 0.52604 -0.17487
|
||
|
43 9D+1 -0.01600 -0.32337 0.09844 -0.06537 -0.33126
|
||
|
44 9D-1 -0.01704 0.02982 0.88549 -0.29444 -0.06726
|
||
|
45 9D+2 0.37792 -0.03654 0.64655 0.94929 -0.04457
|
||
|
46 9D-2 -0.20884 -0.82922 -0.11025 0.04255 0.44031
|
||
|
47 3 H 1S -0.07154 -0.04171 -0.03694 0.21177 -0.28265
|
||
|
48 2S 0.95996 2.10708 -0.71398 -2.32678 3.07890
|
||
|
49 3S 0.20267 0.22282 0.07344 0.11353 0.18871
|
||
|
50 4PX -0.05303 -0.15771 0.03684 0.20744 -0.24469
|
||
|
51 4PY 0.01120 -0.03628 0.05097 0.07304 -0.02057
|
||
|
52 4PZ -0.08260 -0.07692 0.01570 0.17438 -0.12426
|
||
|
53 5PX -0.60505 -0.38585 0.41488 0.39073 -0.67815
|
||
|
54 5PY -0.44675 0.09294 -0.28515 0.29552 -0.60461
|
||
|
55 5PZ 0.09409 -0.55077 -0.17953 0.45326 -0.14418
|
||
|
56 4 H 1S 0.07154 -0.04171 0.03694 -0.21177 -0.28265
|
||
|
57 2S -0.95996 2.10708 0.71398 2.32678 3.07890
|
||
|
58 3S -0.20267 0.22282 -0.07344 -0.11353 0.18871
|
||
|
59 4PX -0.05303 0.15771 0.03684 0.20744 0.24469
|
||
|
60 4PY 0.01120 0.03628 0.05097 0.07304 0.02057
|
||
|
61 4PZ 0.08260 -0.07692 -0.01570 -0.17438 -0.12426
|
||
|
62 5PX -0.60505 0.38585 0.41488 0.39073 0.67815
|
||
|
63 5PY -0.44675 -0.09294 -0.28515 0.29552 0.60461
|
||
|
64 5PZ -0.09409 -0.55077 0.17953 -0.45326 -0.14418
|
||
|
41 42 43 44 45
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.51778 1.53919 1.69031 1.77161 2.05344
|
||
|
1 1 O 1S -0.01233 0.02905 -0.02795 -0.00824 0.00371
|
||
|
2 2S 0.19877 -0.13012 0.06132 0.34542 -0.19280
|
||
|
3 3S -0.28816 -0.02280 0.37188 -0.96236 0.31031
|
||
|
4 4S 0.89217 -1.24191 -0.65519 0.10641 0.34709
|
||
|
5 5PX 0.17099 0.07824 0.30861 -0.31343 0.04246
|
||
|
6 5PY 0.16488 -0.52067 0.26717 0.47268 0.07762
|
||
|
7 5PZ -0.40293 -0.15310 -0.39010 -0.01456 0.00194
|
||
|
8 6PX -0.61232 0.12249 -0.73820 1.04056 -0.19009
|
||
|
9 6PY -0.19880 2.20108 -2.04645 -0.48066 0.01502
|
||
|
10 6PZ 0.64789 0.58601 1.10226 0.16423 -0.25937
|
||
|
11 7PX 0.18174 0.19298 -0.36514 -0.31095 -0.05486
|
||
|
12 7PY 0.04007 0.70367 -0.36570 -0.22335 -0.17652
|
||
|
13 7PZ 0.11036 0.27171 -0.37767 0.02312 0.11675
|
||
|
14 8D 0 0.00371 0.00175 0.00336 0.00907 0.03643
|
||
|
15 8D+1 -0.02678 0.02665 -0.00067 -0.01496 0.03625
|
||
|
16 8D-1 -0.01198 0.01936 0.02757 -0.01815 0.01910
|
||
|
17 8D+2 -0.01740 0.02628 0.00045 0.00639 0.01223
|
||
|
18 8D-2 -0.03169 0.01625 0.00053 0.00360 -0.02068
|
||
|
19 9D 0 -0.00020 0.36622 -0.34123 -0.18032 -0.36327
|
||
|
20 9D+1 0.46193 -0.24794 0.04408 0.36917 -0.44635
|
||
|
21 9D-1 0.07768 -0.42109 -1.07029 0.08688 -0.02846
|
||
|
22 9D+2 0.04753 0.05106 -0.47508 -0.19437 0.01528
|
||
|
23 9D-2 0.92079 -0.04961 -0.01575 -0.53037 0.41473
|
||
|
24 2 O 1S -0.01233 -0.02905 0.02795 -0.00824 0.00371
|
||
|
25 2S 0.19877 0.13012 -0.06132 0.34542 -0.19280
|
||
|
26 3S -0.28816 0.02280 -0.37188 -0.96236 0.31031
|
||
|
27 4S 0.89217 1.24191 0.65519 0.10641 0.34709
|
||
|
28 5PX -0.17099 0.07824 0.30861 0.31343 -0.04246
|
||
|
29 5PY -0.16488 -0.52067 0.26717 -0.47268 -0.07762
|
||
|
30 5PZ -0.40293 0.15310 0.39010 -0.01456 0.00194
|
||
|
31 6PX 0.61232 0.12249 -0.73820 -1.04056 0.19009
|
||
|
32 6PY 0.19880 2.20108 -2.04645 0.48066 -0.01502
|
||
|
33 6PZ 0.64789 -0.58601 -1.10226 0.16423 -0.25937
|
||
|
34 7PX -0.18174 0.19298 -0.36514 0.31095 0.05486
|
||
|
35 7PY -0.04007 0.70367 -0.36570 0.22335 0.17652
|
||
|
36 7PZ 0.11036 -0.27171 0.37767 0.02312 0.11675
|
||
|
37 8D 0 0.00371 -0.00175 -0.00336 0.00907 0.03643
|
||
|
38 8D+1 0.02678 0.02665 -0.00067 0.01496 -0.03625
|
||
|
39 8D-1 0.01198 0.01936 0.02757 0.01815 -0.01910
|
||
|
40 8D+2 -0.01740 -0.02628 -0.00045 0.00639 0.01223
|
||
|
41 8D-2 -0.03169 -0.01625 -0.00053 0.00360 -0.02068
|
||
|
42 9D 0 -0.00020 -0.36622 0.34123 -0.18032 -0.36327
|
||
|
43 9D+1 -0.46193 -0.24794 0.04408 -0.36917 0.44635
|
||
|
44 9D-1 -0.07768 -0.42109 -1.07029 -0.08688 0.02846
|
||
|
45 9D+2 0.04753 -0.05106 0.47508 -0.19437 0.01528
|
||
|
46 9D-2 0.92079 0.04961 0.01575 -0.53037 0.41473
|
||
|
47 3 H 1S -0.35373 0.37101 -0.09360 -0.50243 0.31840
|
||
|
48 2S -0.65497 -2.13833 2.70259 0.54316 -0.67429
|
||
|
49 3S -0.15693 -0.16094 0.28206 -0.05784 -0.01743
|
||
|
50 4PX -0.13336 0.16920 -0.05095 0.05825 -0.38671
|
||
|
51 4PY -0.02001 0.01540 -0.01291 -0.21668 -0.38778
|
||
|
52 4PZ -0.04158 0.14929 0.02801 -0.01264 0.76016
|
||
|
53 5PX 0.18161 0.92422 -0.80177 -0.30047 0.20813
|
||
|
54 5PY 0.05182 0.08071 -0.15052 0.25299 0.26945
|
||
|
55 5PZ -0.16240 0.38725 -0.71573 -0.24435 0.06599
|
||
|
56 4 H 1S -0.35373 -0.37101 0.09360 -0.50243 0.31840
|
||
|
57 2S -0.65497 2.13833 -2.70259 0.54316 -0.67429
|
||
|
58 3S -0.15693 0.16094 -0.28206 -0.05784 -0.01743
|
||
|
59 4PX 0.13336 0.16920 -0.05095 -0.05825 0.38671
|
||
|
60 4PY 0.02001 0.01540 -0.01291 0.21668 0.38778
|
||
|
61 4PZ -0.04158 -0.14929 -0.02801 -0.01264 0.76016
|
||
|
62 5PX -0.18161 0.92422 -0.80177 0.30047 -0.20813
|
||
|
63 5PY -0.05182 0.08071 -0.15052 -0.25299 -0.26945
|
||
|
64 5PZ -0.16240 -0.38725 0.71573 -0.24435 0.06599
|
||
|
46 47 48 49 50
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.07621 2.12956 2.19645 2.29050 2.40375
|
||
|
1 1 O 1S -0.00305 -0.01673 0.03086 0.02503 -0.01034
|
||
|
2 2S 0.04333 0.58094 -0.17694 0.08470 0.64860
|
||
|
3 3S -0.07918 -0.63299 -0.62359 -1.26897 -0.92343
|
||
|
4 4S -0.35236 -0.44359 1.47629 0.80164 -0.89779
|
||
|
5 5PX 0.01508 -0.18332 -0.26080 -0.35948 -0.10839
|
||
|
6 5PY -0.00929 -0.25852 -0.12955 -0.17099 -0.48645
|
||
|
7 5PZ 0.03047 -0.01006 -0.17530 -0.31758 -0.02224
|
||
|
8 6PX -0.00780 1.32866 1.24155 0.93751 -0.58913
|
||
|
9 6PY -0.36255 0.07277 3.01406 2.32549 0.60356
|
||
|
10 6PZ -0.42677 -0.04809 0.35091 1.37577 -0.16128
|
||
|
11 7PX -0.16881 -0.07031 0.33830 0.29579 -0.32825
|
||
|
12 7PY 0.01694 0.16098 0.10544 0.24552 -0.07078
|
||
|
13 7PZ 0.16590 -0.06165 0.24800 0.20094 -0.19021
|
||
|
14 8D 0 0.04238 -0.00140 0.01354 -0.00894 0.05148
|
||
|
15 8D+1 0.01644 -0.03034 -0.03534 -0.04048 0.04241
|
||
|
16 8D-1 0.01132 -0.00146 -0.02761 0.02380 0.02121
|
||
|
17 8D+2 -0.03041 -0.05504 -0.03219 -0.04688 0.10089
|
||
|
18 8D-2 -0.01093 0.03254 -0.02975 -0.05005 -0.05208
|
||
|
19 9D 0 -0.54416 -0.06656 0.18870 0.51654 0.18530
|
||
|
20 9D+1 -0.12677 0.31407 0.14589 0.50921 0.01227
|
||
|
21 9D-1 -0.08423 -0.14337 0.53187 -0.63228 0.19543
|
||
|
22 9D+2 0.26296 0.57861 1.03038 1.12798 0.07534
|
||
|
23 9D-2 -0.07253 -0.96285 0.55383 -0.04089 0.57091
|
||
|
24 2 O 1S 0.00305 -0.01673 -0.03086 -0.02503 -0.01034
|
||
|
25 2S -0.04333 0.58094 0.17694 -0.08470 0.64860
|
||
|
26 3S 0.07918 -0.63299 0.62359 1.26897 -0.92343
|
||
|
27 4S 0.35236 -0.44359 -1.47629 -0.80164 -0.89779
|
||
|
28 5PX 0.01508 0.18332 -0.26080 -0.35948 0.10839
|
||
|
29 5PY -0.00929 0.25852 -0.12955 -0.17099 0.48645
|
||
|
30 5PZ -0.03047 -0.01006 0.17530 0.31758 -0.02224
|
||
|
31 6PX -0.00780 -1.32866 1.24155 0.93751 0.58913
|
||
|
32 6PY -0.36255 -0.07277 3.01406 2.32549 -0.60356
|
||
|
33 6PZ 0.42677 -0.04809 -0.35091 -1.37577 -0.16128
|
||
|
34 7PX -0.16881 0.07031 0.33830 0.29579 0.32825
|
||
|
35 7PY 0.01694 -0.16098 0.10544 0.24552 0.07078
|
||
|
36 7PZ -0.16590 -0.06165 -0.24800 -0.20094 -0.19021
|
||
|
37 8D 0 -0.04238 -0.00140 -0.01354 0.00894 0.05148
|
||
|
38 8D+1 0.01644 0.03034 -0.03534 -0.04048 -0.04241
|
||
|
39 8D-1 0.01132 0.00146 -0.02761 0.02380 -0.02121
|
||
|
40 8D+2 0.03041 -0.05504 0.03219 0.04688 0.10089
|
||
|
41 8D-2 0.01093 0.03254 0.02975 0.05005 -0.05208
|
||
|
42 9D 0 0.54416 -0.06656 -0.18870 -0.51654 0.18530
|
||
|
43 9D+1 -0.12677 -0.31407 0.14589 0.50921 -0.01227
|
||
|
44 9D-1 -0.08423 0.14337 0.53187 -0.63228 -0.19543
|
||
|
45 9D+2 -0.26296 0.57861 -1.03038 -1.12798 0.07534
|
||
|
46 9D-2 0.07253 -0.96285 -0.55383 0.04089 0.57091
|
||
|
47 3 H 1S 0.02781 -0.73709 -0.82013 -0.97532 0.11199
|
||
|
48 2S 0.63549 1.02948 -2.97641 -1.79810 1.33975
|
||
|
49 3S 0.10017 0.00993 -0.32407 -0.29260 0.07468
|
||
|
50 4PX -0.60352 -0.34010 -0.15837 -0.20704 -0.10833
|
||
|
51 4PY 0.31248 0.63485 -0.83596 0.49842 -0.69359
|
||
|
52 4PZ 0.71577 0.29634 0.26743 -0.37387 -0.23543
|
||
|
53 5PX -0.07876 -0.34952 1.10313 0.58799 -0.26761
|
||
|
54 5PY -0.17775 -0.31038 0.31923 -0.01629 -0.09005
|
||
|
55 5PZ -0.28436 -0.25658 0.66081 0.44113 -0.15107
|
||
|
56 4 H 1S -0.02781 -0.73709 0.82013 0.97532 0.11199
|
||
|
57 2S -0.63549 1.02948 2.97641 1.79810 1.33975
|
||
|
58 3S -0.10017 0.00993 0.32407 0.29260 0.07468
|
||
|
59 4PX -0.60352 0.34010 -0.15837 -0.20704 0.10833
|
||
|
60 4PY 0.31248 -0.63485 -0.83596 0.49842 0.69359
|
||
|
61 4PZ -0.71577 0.29634 -0.26743 0.37387 -0.23543
|
||
|
62 5PX -0.07876 0.34952 1.10313 0.58799 0.26761
|
||
|
63 5PY -0.17775 0.31038 0.31923 -0.01629 0.09005
|
||
|
64 5PZ 0.28436 -0.25658 -0.66081 -0.44113 -0.15107
|
||
|
51 52 53 54 55
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.54850 2.71155 2.85693 3.38471 3.52975
|
||
|
1 1 O 1S 0.00500 0.02289 0.05977 -0.01425 -0.00374
|
||
|
2 2S -0.96160 -0.24649 0.69651 -0.14472 -0.05085
|
||
|
3 3S 1.43918 -0.05379 -3.46560 -0.12214 0.20698
|
||
|
4 4S 0.71506 -1.74472 -2.23061 0.41877 0.36844
|
||
|
5 5PX -0.45757 -0.21830 -0.06618 0.05029 -0.00108
|
||
|
6 5PY -0.10899 0.02120 0.24753 0.14788 0.02909
|
||
|
7 5PZ -0.26416 -0.17431 -0.03144 0.03231 -0.03650
|
||
|
8 6PX 0.77608 -1.35156 -1.59132 0.22075 0.15404
|
||
|
9 6PY 0.13215 -2.09567 -0.80690 -0.16316 -0.09077
|
||
|
10 6PZ 0.28078 -0.89516 -1.18125 0.06702 0.07748
|
||
|
11 7PX 0.06772 -0.49934 -0.69712 0.21349 -0.02850
|
||
|
12 7PY 0.13285 -0.12718 -0.19100 -0.10722 -0.25597
|
||
|
13 7PZ 0.02928 -0.40476 -0.37489 0.06106 0.13322
|
||
|
14 8D 0 0.00418 -0.03007 -0.02150 0.45711 0.00732
|
||
|
15 8D+1 0.00375 0.16792 0.19128 -0.21672 -0.22993
|
||
|
16 8D-1 -0.00289 0.01865 0.09833 -0.08022 0.81535
|
||
|
17 8D+2 0.02249 0.09355 0.13980 0.66057 0.00585
|
||
|
18 8D-2 0.01991 0.12064 0.06385 0.02977 -0.06264
|
||
|
19 9D 0 0.00785 -0.23060 -0.14588 -0.40998 0.01079
|
||
|
20 9D+1 0.14086 -0.66124 -0.97792 0.17113 0.20144
|
||
|
21 9D-1 0.02623 -0.09935 -0.36525 0.01374 -0.48426
|
||
|
22 9D+2 0.11646 -1.06735 -0.81685 -0.58343 0.05958
|
||
|
23 9D-2 -0.29480 -0.30009 -0.44660 -0.16024 -0.01888
|
||
|
24 2 O 1S 0.00500 -0.02289 0.05977 -0.01425 -0.00374
|
||
|
25 2S -0.96160 0.24649 0.69651 -0.14472 -0.05085
|
||
|
26 3S 1.43918 0.05379 -3.46560 -0.12214 0.20698
|
||
|
27 4S 0.71506 1.74472 -2.23061 0.41877 0.36844
|
||
|
28 5PX 0.45757 -0.21830 0.06618 -0.05029 0.00108
|
||
|
29 5PY 0.10899 0.02120 -0.24753 -0.14788 -0.02909
|
||
|
30 5PZ -0.26416 0.17431 -0.03144 0.03231 -0.03650
|
||
|
31 6PX -0.77608 -1.35156 1.59132 -0.22075 -0.15404
|
||
|
32 6PY -0.13215 -2.09567 0.80690 0.16316 0.09077
|
||
|
33 6PZ 0.28078 0.89516 -1.18125 0.06702 0.07748
|
||
|
34 7PX -0.06772 -0.49934 0.69712 -0.21349 0.02850
|
||
|
35 7PY -0.13285 -0.12718 0.19100 0.10722 0.25597
|
||
|
36 7PZ 0.02928 0.40476 -0.37489 0.06106 0.13322
|
||
|
37 8D 0 0.00418 0.03007 -0.02150 0.45711 0.00732
|
||
|
38 8D+1 -0.00375 0.16792 -0.19128 0.21672 0.22993
|
||
|
39 8D-1 0.00289 0.01865 -0.09833 0.08022 -0.81535
|
||
|
40 8D+2 0.02249 -0.09355 0.13980 0.66057 0.00585
|
||
|
41 8D-2 0.01991 -0.12064 0.06385 0.02977 -0.06264
|
||
|
42 9D 0 0.00785 0.23060 -0.14588 -0.40998 0.01079
|
||
|
43 9D+1 -0.14086 -0.66124 0.97792 -0.17113 -0.20144
|
||
|
44 9D-1 -0.02623 -0.09935 0.36525 -0.01374 0.48426
|
||
|
45 9D+2 0.11646 1.06735 -0.81685 -0.58343 0.05958
|
||
|
46 9D-2 -0.29480 0.30009 -0.44660 -0.16024 -0.01888
|
||
|
47 3 H 1S -0.21734 1.66691 2.01411 -0.10321 -0.12587
|
||
|
48 2S -1.06748 2.75099 3.47146 -0.38933 -0.52976
|
||
|
49 3S -0.15492 0.22650 0.22081 -0.03178 -0.02296
|
||
|
50 4PX -0.59243 -0.80586 -0.65662 0.11886 0.04923
|
||
|
51 4PY -0.03200 -0.18612 0.21950 0.23552 0.01537
|
||
|
52 4PZ -0.37139 -0.54967 -0.37075 0.09944 0.00962
|
||
|
53 5PX 0.62959 -0.49538 -0.83495 0.02393 0.06068
|
||
|
54 5PY 0.05838 -0.02729 -0.09495 -0.12657 0.32394
|
||
|
55 5PZ 0.46564 -0.37652 -0.54036 0.01249 -0.01430
|
||
|
56 4 H 1S -0.21734 -1.66691 2.01411 -0.10321 -0.12587
|
||
|
57 2S -1.06748 -2.75099 3.47146 -0.38933 -0.52976
|
||
|
58 3S -0.15492 -0.22650 0.22081 -0.03178 -0.02296
|
||
|
59 4PX 0.59243 -0.80586 0.65662 -0.11886 -0.04923
|
||
|
60 4PY 0.03200 -0.18612 -0.21950 -0.23552 -0.01537
|
||
|
61 4PZ -0.37139 0.54967 -0.37075 0.09944 0.00962
|
||
|
62 5PX -0.62959 -0.49538 0.83495 -0.02393 -0.06068
|
||
|
63 5PY -0.05838 -0.02729 0.09495 0.12657 -0.32394
|
||
|
64 5PZ 0.46564 0.37652 -0.54036 0.01249 -0.01430
|
||
|
56 57 58 59 60
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.54633 3.64119 3.66413 3.66944 3.78370
|
||
|
1 1 O 1S -0.09219 -0.08663 0.00276 0.01432 -0.02087
|
||
|
2 2S -1.35577 -1.26095 0.00393 0.23169 -0.27212
|
||
|
3 3S 4.58653 4.29477 -0.10093 -0.77475 1.00092
|
||
|
4 4S 2.35748 2.34664 -0.01135 -0.58768 0.91653
|
||
|
5 5PX 0.05097 -0.01543 -0.02307 0.01294 0.00490
|
||
|
6 5PY 0.11164 0.12538 0.01673 -0.02454 0.00688
|
||
|
7 5PZ 0.00383 -0.00420 0.00580 0.02515 0.02556
|
||
|
8 6PX -0.12203 -0.06358 0.02711 0.10176 0.11899
|
||
|
9 6PY -4.07735 -3.90240 -0.06721 0.82980 -0.54800
|
||
|
10 6PZ 0.04221 0.11093 -0.11309 -0.08993 -0.21287
|
||
|
11 7PX -0.10871 0.06592 0.12433 0.05925 0.03579
|
||
|
12 7PY -0.60993 -0.73190 -0.07120 0.22716 -0.12021
|
||
|
13 7PZ 0.09136 -0.09510 -0.11606 -0.18372 -0.02062
|
||
|
14 8D 0 0.02215 0.47989 0.69850 0.52417 -0.17277
|
||
|
15 8D+1 0.02683 -0.34325 0.22718 0.51427 0.07433
|
||
|
16 8D-1 0.04206 -0.04501 0.07691 -0.12081 -0.82625
|
||
|
17 8D+2 0.15511 -0.02512 -0.40786 -0.38134 0.09203
|
||
|
18 8D-2 -0.65841 0.38372 0.10498 -0.13830 0.04384
|
||
|
19 9D 0 -0.78594 -0.98994 -0.38706 -0.20821 -0.01270
|
||
|
20 9D+1 -0.00542 0.25695 -0.19677 -0.26454 0.00323
|
||
|
21 9D-1 -0.13346 -0.18160 -0.07881 0.16300 0.68524
|
||
|
22 9D+2 -1.43975 -1.13355 0.19981 0.48917 -0.23516
|
||
|
23 9D-2 0.34492 -0.35530 -0.12569 0.14898 -0.03120
|
||
|
24 2 O 1S 0.09219 0.08663 0.00276 -0.01432 0.02087
|
||
|
25 2S 1.35577 1.26095 0.00393 -0.23169 0.27212
|
||
|
26 3S -4.58653 -4.29477 -0.10093 0.77475 -1.00092
|
||
|
27 4S -2.35748 -2.34664 -0.01135 0.58768 -0.91653
|
||
|
28 5PX 0.05097 -0.01543 0.02307 0.01294 0.00490
|
||
|
29 5PY 0.11164 0.12538 -0.01673 -0.02454 0.00688
|
||
|
30 5PZ -0.00383 0.00420 0.00580 -0.02515 -0.02556
|
||
|
31 6PX -0.12203 -0.06358 -0.02711 0.10176 0.11899
|
||
|
32 6PY -4.07735 -3.90240 0.06721 0.82980 -0.54800
|
||
|
33 6PZ -0.04221 -0.11093 -0.11309 0.08993 0.21287
|
||
|
34 7PX -0.10871 0.06592 -0.12433 0.05925 0.03579
|
||
|
35 7PY -0.60993 -0.73190 0.07120 0.22716 -0.12021
|
||
|
36 7PZ -0.09136 0.09510 -0.11606 0.18372 0.02062
|
||
|
37 8D 0 -0.02215 -0.47989 0.69850 -0.52417 0.17277
|
||
|
38 8D+1 0.02683 -0.34325 -0.22718 0.51427 0.07433
|
||
|
39 8D-1 0.04206 -0.04501 -0.07691 -0.12081 -0.82625
|
||
|
40 8D+2 -0.15511 0.02512 -0.40786 0.38134 -0.09203
|
||
|
41 8D-2 0.65841 -0.38372 0.10498 0.13830 -0.04384
|
||
|
42 9D 0 0.78594 0.98994 -0.38706 0.20821 0.01270
|
||
|
43 9D+1 -0.00542 0.25695 0.19677 -0.26454 0.00323
|
||
|
44 9D-1 -0.13346 -0.18160 0.07881 0.16300 0.68524
|
||
|
45 9D+2 1.43975 1.13355 0.19981 -0.48917 0.23516
|
||
|
46 9D-2 -0.34492 0.35530 -0.12569 -0.14898 0.03120
|
||
|
47 3 H 1S 0.00765 -0.07915 0.10895 -0.08513 -0.08553
|
||
|
48 2S 0.61031 0.35711 0.00901 -0.06429 -0.49248
|
||
|
49 3S 0.08624 0.03500 0.00859 -0.04126 -0.03522
|
||
|
50 4PX -0.00901 -0.02190 0.01160 0.10782 0.02057
|
||
|
51 4PY 0.20748 0.26316 0.02121 -0.07195 0.09689
|
||
|
52 4PZ -0.03399 -0.06354 -0.10831 -0.03941 0.07417
|
||
|
53 5PX -0.21572 -0.30677 -0.18441 -0.09762 0.21653
|
||
|
54 5PY -0.36724 0.09245 0.08070 -0.08898 -0.03317
|
||
|
55 5PZ -0.15794 -0.08092 0.25074 0.26499 0.03009
|
||
|
56 4 H 1S -0.00765 0.07915 0.10895 0.08513 0.08553
|
||
|
57 2S -0.61031 -0.35711 0.00901 0.06429 0.49248
|
||
|
58 3S -0.08624 -0.03500 0.00859 0.04126 0.03522
|
||
|
59 4PX -0.00901 -0.02190 -0.01160 0.10782 0.02057
|
||
|
60 4PY 0.20748 0.26316 -0.02121 -0.07195 0.09689
|
||
|
61 4PZ 0.03399 0.06354 -0.10831 0.03941 -0.07417
|
||
|
62 5PX -0.21572 -0.30677 0.18441 -0.09762 0.21653
|
||
|
63 5PY -0.36724 0.09245 -0.08070 -0.08898 -0.03317
|
||
|
64 5PZ 0.15794 0.08092 0.25074 -0.26499 -0.03009
|
||
|
61 62 63 64
|
||
|
V V V V
|
||
|
Eigenvalues -- 3.79017 4.06885 4.12533 4.32546
|
||
|
1 1 O 1S 0.00566 -0.11517 -0.04272 -0.00429
|
||
|
2 2S 0.11131 -1.28391 -0.31615 0.09017
|
||
|
3 3S -0.31282 4.72229 1.89829 0.55389
|
||
|
4 4S -0.47970 1.19284 1.07560 1.63690
|
||
|
5 5PX -0.03870 0.11890 0.18351 0.11599
|
||
|
6 5PY -0.04058 0.07709 0.05089 0.01469
|
||
|
7 5PZ -0.00996 0.08911 0.09995 0.09568
|
||
|
8 6PX 0.17794 0.57144 1.18340 0.82780
|
||
|
9 6PY 0.02144 -2.86582 0.16504 0.97626
|
||
|
10 6PZ -0.05664 0.63453 0.66373 0.59794
|
||
|
11 7PX -0.06082 0.07707 0.17190 0.13682
|
||
|
12 7PY -0.10920 -0.16559 -0.08204 -0.27996
|
||
|
13 7PZ -0.03074 -0.05954 0.16803 0.09464
|
||
|
14 8D 0 -0.07662 -0.40462 -0.09935 0.22374
|
||
|
15 8D+1 -0.27960 0.45517 0.74826 0.42043
|
||
|
16 8D-1 -0.00459 0.19199 0.22672 0.08927
|
||
|
17 8D+2 -0.07538 -0.21497 0.34422 0.78895
|
||
|
18 8D-2 0.80690 0.34939 0.28679 0.18081
|
||
|
19 9D 0 0.07553 -0.36201 0.03465 0.03121
|
||
|
20 9D+1 0.17988 0.11685 -0.01462 0.10017
|
||
|
21 9D-1 0.01761 -0.31708 -0.05645 -0.02777
|
||
|
22 9D+2 0.06701 -0.66477 0.15170 0.07755
|
||
|
23 9D-2 -0.63409 -0.22756 -0.24389 0.02243
|
||
|
24 2 O 1S 0.00566 0.11517 -0.04272 0.00429
|
||
|
25 2S 0.11131 1.28391 -0.31615 -0.09017
|
||
|
26 3S -0.31282 -4.72229 1.89829 -0.55389
|
||
|
27 4S -0.47970 -1.19284 1.07560 -1.63690
|
||
|
28 5PX 0.03870 0.11890 -0.18351 0.11599
|
||
|
29 5PY 0.04058 0.07709 -0.05089 0.01469
|
||
|
30 5PZ -0.00996 -0.08911 0.09995 -0.09568
|
||
|
31 6PX -0.17794 0.57144 -1.18340 0.82780
|
||
|
32 6PY -0.02144 -2.86582 -0.16504 0.97626
|
||
|
33 6PZ -0.05664 -0.63453 0.66373 -0.59794
|
||
|
34 7PX 0.06082 0.07707 -0.17190 0.13682
|
||
|
35 7PY 0.10920 -0.16559 0.08204 -0.27996
|
||
|
36 7PZ -0.03074 0.05954 0.16803 -0.09464
|
||
|
37 8D 0 -0.07662 0.40462 -0.09935 -0.22374
|
||
|
38 8D+1 0.27960 0.45517 -0.74826 0.42043
|
||
|
39 8D-1 0.00459 0.19199 -0.22672 0.08927
|
||
|
40 8D+2 -0.07538 0.21497 0.34422 -0.78895
|
||
|
41 8D-2 0.80690 -0.34939 0.28679 -0.18081
|
||
|
42 9D 0 0.07553 0.36201 0.03465 -0.03121
|
||
|
43 9D+1 -0.17988 0.11685 0.01462 0.10017
|
||
|
44 9D-1 -0.01761 -0.31708 0.05645 -0.02777
|
||
|
45 9D+2 0.06701 0.66477 0.15170 -0.07755
|
||
|
46 9D-2 -0.63409 0.22756 -0.24389 -0.02243
|
||
|
47 3 H 1S 0.00618 -0.97419 -1.30666 -1.02982
|
||
|
48 2S 0.62734 -0.52235 -1.70844 -1.53241
|
||
|
49 3S 0.06910 -0.08020 -0.09821 -0.00754
|
||
|
50 4PX -0.07390 0.44901 0.67567 0.54527
|
||
|
51 4PY -0.14956 0.31899 0.19538 0.11655
|
||
|
52 4PZ -0.01979 0.27128 0.46470 0.36702
|
||
|
53 5PX -0.16211 0.10172 0.43125 0.46696
|
||
|
54 5PY 0.09252 0.19638 0.20649 0.09105
|
||
|
55 5PZ -0.19073 0.10830 0.25028 0.30528
|
||
|
56 4 H 1S 0.00618 0.97419 -1.30666 1.02982
|
||
|
57 2S 0.62734 0.52235 -1.70844 1.53241
|
||
|
58 3S 0.06910 0.08020 -0.09821 0.00754
|
||
|
59 4PX 0.07390 0.44901 -0.67567 0.54527
|
||
|
60 4PY 0.14956 0.31899 -0.19538 0.11655
|
||
|
61 4PZ -0.01979 -0.27128 0.46470 -0.36702
|
||
|
62 5PX 0.16211 0.10172 -0.43125 0.46696
|
||
|
63 5PY -0.09252 0.19638 -0.20649 0.09105
|
||
|
64 5PZ -0.19073 -0.10830 0.25028 -0.30528
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 O 1S 1.04450
|
||
|
2 2S -0.09060 0.23128
|
||
|
3 3S -0.12988 0.25953 0.31221
|
||
|
4 4S -0.02180 0.03900 0.04982 0.01113
|
||
|
5 5PX 0.01459 -0.03202 -0.09334 -0.02057 0.34439
|
||
|
6 5PY -0.01622 0.03993 0.06196 0.01594 -0.02426
|
||
|
7 5PZ 0.01103 -0.02544 -0.06848 -0.01455 -0.05870
|
||
|
8 6PX 0.01712 -0.04041 -0.07435 -0.01477 0.20195
|
||
|
9 6PY 0.00575 0.00363 0.01644 0.00754 -0.02616
|
||
|
10 6PZ 0.01115 -0.02787 -0.05209 -0.01091 -0.06831
|
||
|
11 7PX -0.00033 -0.00044 -0.00521 -0.00103 0.02928
|
||
|
12 7PY 0.00039 0.00058 0.00251 0.00074 -0.00524
|
||
|
13 7PZ -0.00020 -0.00044 -0.00421 -0.00184 -0.01098
|
||
|
14 8D 0 0.00040 -0.00043 0.00014 0.00022 -0.00384
|
||
|
15 8D+1 -0.00057 0.00119 -0.00103 -0.00044 0.00680
|
||
|
16 8D-1 -0.00042 0.00096 0.00117 -0.00030 0.00114
|
||
|
17 8D+2 0.00013 0.00051 -0.00011 0.00010 0.00774
|
||
|
18 8D-2 -0.00062 0.00143 0.00181 0.00011 -0.00221
|
||
|
19 9D 0 0.00270 -0.00350 -0.00394 -0.00038 -0.00412
|
||
|
20 9D+1 0.00410 -0.00904 -0.00846 -0.00103 -0.00514
|
||
|
21 9D-1 0.00072 -0.00085 0.00016 -0.00014 -0.00085
|
||
|
22 9D+2 0.00708 -0.01146 -0.01099 -0.00106 -0.00228
|
||
|
23 9D-2 0.00024 0.00010 0.00162 0.00038 -0.00689
|
||
|
24 2 O 1S -0.00158 0.00295 0.01956 0.00249 0.00191
|
||
|
25 2S 0.00295 -0.00904 -0.03456 -0.00422 -0.00324
|
||
|
26 3S 0.01956 -0.03456 -0.06161 -0.00901 -0.01916
|
||
|
27 4S 0.00249 -0.00422 -0.00901 -0.00121 -0.01766
|
||
|
28 5PX -0.00191 0.00324 0.01916 0.01766 -0.02747
|
||
|
29 5PY -0.01304 0.02153 0.01587 -0.00399 0.00714
|
||
|
30 5PZ -0.00188 0.00322 0.01599 0.03425 0.00145
|
||
|
31 6PX 0.00014 0.00054 0.00979 0.01350 -0.02117
|
||
|
32 6PY 0.00937 -0.01480 -0.02450 -0.00697 0.00906
|
||
|
33 6PZ -0.00432 0.00821 0.02081 0.02451 -0.00051
|
||
|
34 7PX 0.00073 -0.00080 0.00267 0.00214 -0.00834
|
||
|
35 7PY 0.00248 -0.00481 -0.00789 -0.00152 0.00678
|
||
|
36 7PZ -0.00197 0.00352 0.00624 0.00430 0.00049
|
||
|
37 8D 0 0.00107 -0.00216 -0.00171 0.00044 -0.00036
|
||
|
38 8D+1 -0.00008 0.00020 0.00054 -0.00035 -0.00096
|
||
|
39 8D-1 0.00005 -0.00022 -0.00080 0.00003 -0.00118
|
||
|
40 8D+2 0.00210 -0.00423 -0.00458 -0.00047 0.00109
|
||
|
41 8D-2 0.00050 -0.00099 -0.00195 -0.00014 0.00582
|
||
|
42 9D 0 -0.00152 0.00190 0.00321 0.00138 -0.00063
|
||
|
43 9D+1 0.00011 -0.00041 -0.00214 -0.00028 0.00290
|
||
|
44 9D-1 -0.00017 0.00050 -0.00047 0.00012 0.00032
|
||
|
45 9D+2 -0.00333 0.00466 0.00677 0.00064 -0.00067
|
||
|
46 9D-2 -0.00017 0.00046 0.00033 0.00028 0.00443
|
||
|
47 3 H 1S -0.02915 0.06131 0.01556 -0.00395 0.18576
|
||
|
48 2S 0.01261 -0.02008 -0.02648 -0.00764 0.01978
|
||
|
49 3S 0.00083 -0.00111 -0.00120 -0.00063 -0.00142
|
||
|
50 4PX 0.00621 -0.01240 -0.00845 -0.00067 -0.01339
|
||
|
51 4PY 0.00007 -0.00034 0.00144 0.00048 -0.00606
|
||
|
52 4PZ 0.00415 -0.00833 -0.00573 -0.00049 -0.02039
|
||
|
53 5PX -0.00193 0.00174 -0.00031 0.00005 0.00931
|
||
|
54 5PY -0.00150 0.00200 0.00009 -0.00009 0.00513
|
||
|
55 5PZ -0.00121 0.00090 -0.00063 -0.00019 0.00202
|
||
|
56 4 H 1S 0.00490 -0.00955 -0.02406 0.00233 0.02957
|
||
|
57 2S 0.01026 -0.01575 -0.01506 -0.00142 0.02753
|
||
|
58 3S 0.00059 -0.00106 -0.00137 -0.00012 0.00535
|
||
|
59 4PX 0.00068 -0.00136 -0.00295 0.00099 0.00177
|
||
|
60 4PY -0.00017 0.00001 -0.00028 -0.00001 -0.00028
|
||
|
61 4PZ -0.00069 0.00128 0.00336 0.00117 -0.00202
|
||
|
62 5PX 0.00310 -0.00467 -0.00413 -0.00016 0.00160
|
||
|
63 5PY 0.00171 -0.00290 -0.00222 -0.00034 -0.00002
|
||
|
64 5PZ -0.00231 0.00369 0.00447 0.00110 -0.00317
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.19677
|
||
|
7 5PZ -0.01247 0.39486
|
||
|
8 6PX -0.02789 -0.06948 0.12504
|
||
|
9 6PY 0.12254 -0.01994 -0.02022 0.08306
|
||
|
10 6PZ -0.01438 0.25756 -0.06058 -0.01384 0.17219
|
||
|
11 7PX -0.00200 -0.00942 0.01753 -0.00204 -0.00888
|
||
|
12 7PY 0.01222 -0.00446 -0.00338 0.00885 -0.00249
|
||
|
13 7PZ -0.00275 0.03989 -0.01001 -0.00265 0.02678
|
||
|
14 8D 0 0.00574 0.00523 -0.00296 0.00345 0.00349
|
||
|
15 8D+1 0.00022 0.00782 0.00286 -0.00067 0.00421
|
||
|
16 8D-1 0.00220 -0.00283 0.00067 0.00139 -0.00184
|
||
|
17 8D+2 0.01024 0.00120 0.00353 0.00567 -0.00043
|
||
|
18 8D-2 0.00276 0.00124 -0.00157 0.00158 0.00084
|
||
|
19 9D 0 0.00519 0.00793 -0.00306 0.00381 0.00550
|
||
|
20 9D+1 -0.00136 -0.00185 -0.00173 0.00042 -0.00009
|
||
|
21 9D-1 0.00452 -0.00510 -0.00018 0.00319 -0.00310
|
||
|
22 9D+2 0.00650 -0.00789 0.00028 0.00645 -0.00425
|
||
|
23 9D-2 0.00616 -0.00096 -0.00403 0.00441 -0.00010
|
||
|
24 2 O 1S 0.01304 -0.00188 -0.00014 -0.00937 -0.00432
|
||
|
25 2S -0.02153 0.00322 -0.00054 0.01480 0.00821
|
||
|
26 3S -0.01587 0.01599 -0.00979 0.02450 0.02081
|
||
|
27 4S 0.00399 0.03425 -0.01350 0.00697 0.02451
|
||
|
28 5PX 0.00714 -0.00145 -0.02117 0.00906 0.00051
|
||
|
29 5PY -0.18054 -0.00175 0.01316 -0.12430 0.00156
|
||
|
30 5PZ 0.00175 -0.03578 0.00591 0.00173 -0.03393
|
||
|
31 6PX 0.01316 -0.00591 -0.01483 0.01460 -0.00316
|
||
|
32 6PY -0.12430 -0.00173 0.01460 -0.07961 0.00217
|
||
|
33 6PZ -0.00156 -0.03393 0.00316 -0.00217 -0.02911
|
||
|
34 7PX 0.00127 -0.00593 -0.00444 0.00160 -0.00314
|
||
|
35 7PY -0.01335 0.00500 0.00464 -0.00871 0.00306
|
||
|
36 7PZ -0.00101 -0.01424 0.00153 -0.00023 -0.01027
|
||
|
37 8D 0 0.00530 -0.00018 -0.00031 0.00366 -0.00027
|
||
|
38 8D+1 -0.00028 0.00127 -0.00083 -0.00043 0.00108
|
||
|
39 8D-1 -0.00210 0.00656 -0.00117 -0.00167 0.00424
|
||
|
40 8D+2 0.00932 0.00001 0.00061 0.00652 -0.00017
|
||
|
41 8D-2 0.00193 -0.00127 0.00331 0.00132 -0.00138
|
||
|
42 9D 0 0.00661 -0.00066 -0.00087 0.00375 -0.00094
|
||
|
43 9D+1 -0.00087 -0.00028 0.00183 0.00048 -0.00031
|
||
|
44 9D-1 -0.00459 0.00476 -0.00003 -0.00311 0.00296
|
||
|
45 9D+2 0.01028 0.00152 -0.00170 0.00467 0.00045
|
||
|
46 9D-2 0.00585 -0.00090 0.00203 0.00357 -0.00118
|
||
|
47 3 H 1S 0.02956 0.12741 0.08261 -0.00267 0.05807
|
||
|
48 2S 0.01079 0.01674 0.01080 0.00533 0.01015
|
||
|
49 3S 0.00041 0.00140 -0.00079 0.00024 0.00117
|
||
|
50 4PX -0.00483 -0.02040 -0.00385 -0.00015 -0.01073
|
||
|
51 4PY 0.00338 -0.00376 -0.00314 0.00267 -0.00187
|
||
|
52 4PZ -0.00330 0.00309 -0.01063 -0.00032 0.00456
|
||
|
53 5PX -0.00391 -0.00135 0.00536 -0.00250 -0.00176
|
||
|
54 5PY -0.00506 0.00410 0.00255 -0.00354 0.00212
|
||
|
55 5PZ -0.00233 0.00637 0.00047 -0.00154 0.00393
|
||
|
56 4 H 1S 0.02069 -0.02522 0.02277 0.02296 -0.02135
|
||
|
57 2S 0.01275 -0.03704 0.02025 0.00796 -0.02634
|
||
|
58 3S 0.00030 -0.00437 0.00348 0.00012 -0.00328
|
||
|
59 4PX 0.00231 -0.00311 0.00168 0.00338 -0.00247
|
||
|
60 4PY -0.00315 -0.00043 0.00020 -0.00193 -0.00024
|
||
|
61 4PZ -0.00149 0.00008 -0.00149 -0.00206 0.00001
|
||
|
62 5PX 0.00290 -0.00372 0.00140 0.00223 -0.00238
|
||
|
63 5PY 0.00461 -0.00206 0.00009 0.00310 -0.00119
|
||
|
64 5PZ -0.00130 -0.00085 -0.00188 -0.00088 -0.00055
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00280
|
||
|
12 7PY -0.00058 0.00120
|
||
|
13 7PZ -0.00150 -0.00028 0.00446
|
||
|
14 8D 0 -0.00041 0.00031 0.00048 0.00028
|
||
|
15 8D+1 0.00049 -0.00019 0.00069 0.00005 0.00038
|
||
|
16 8D-1 0.00004 0.00024 -0.00013 0.00001 -0.00001
|
||
|
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||
|
45 9D+2 -0.00089 0.00016 0.00035 -0.00008 0.00020
|
||
|
46 9D-2 -0.00003 0.00022 0.00017 -0.00007 0.00014
|
||
|
47 3 H 1S -0.00629 -0.00041 -0.00007 0.00158 0.00109
|
||
|
48 2S -0.00495 -0.00006 0.00033 -0.00019 0.00146
|
||
|
49 3S -0.00056 -0.00007 -0.00002 -0.00003 0.00014
|
||
|
50 4PX 0.00081 0.00007 -0.00005 -0.00029 0.00000
|
||
|
51 4PY 0.00011 0.00010 -0.00003 -0.00009 0.00019
|
||
|
52 4PZ -0.00007 0.00004 0.00006 0.00009 -0.00005
|
||
|
53 5PX 0.00050 -0.00008 -0.00010 0.00003 -0.00020
|
||
|
54 5PY 0.00017 -0.00015 -0.00006 0.00013 -0.00027
|
||
|
55 5PZ -0.00015 -0.00006 0.00007 0.00012 -0.00019
|
||
|
56 4 H 1S 0.01032 0.00071 -0.00856 -0.00046 0.00779
|
||
|
57 2S 0.00182 0.00062 -0.00079 -0.00065 0.00158
|
||
|
58 3S 0.00024 0.00005 0.00000 -0.00007 0.00002
|
||
|
59 4PX 0.00190 0.00022 -0.00099 -0.00001 0.00079
|
||
|
60 4PY 0.00032 -0.00010 -0.00023 0.00004 0.00001
|
||
|
61 4PZ 0.00057 0.00015 0.00054 0.00014 -0.00071
|
||
|
62 5PX 0.00026 0.00025 0.00020 -0.00006 0.00004
|
||
|
63 5PY -0.00036 0.00017 0.00023 -0.00010 0.00015
|
||
|
64 5PZ 0.00068 -0.00003 -0.00020 0.00005 -0.00007
|
||
|
41 42 43 44 45
|
||
|
41 8D-2 0.00016
|
||
|
42 9D 0 0.00009 0.00043
|
||
|
43 9D+1 0.00008 -0.00014 0.00053
|
||
|
44 9D-1 -0.00004 -0.00006 0.00011 0.00026
|
||
|
45 9D+2 0.00002 0.00035 -0.00061 -0.00036 0.00133
|
||
|
46 9D-2 0.00020 0.00024 -0.00010 -0.00018 0.00040
|
||
|
47 3 H 1S 0.00315 0.00091 0.00156 0.00158 0.00407
|
||
|
48 2S 0.00020 -0.00039 -0.00035 -0.00064 0.00172
|
||
|
49 3S -0.00007 -0.00011 0.00001 -0.00005 0.00009
|
||
|
50 4PX -0.00022 -0.00017 -0.00009 -0.00024 -0.00063
|
||
|
51 4PY -0.00006 0.00010 -0.00003 -0.00014 0.00009
|
||
|
52 4PZ -0.00036 -0.00014 -0.00015 0.00001 -0.00035
|
||
|
53 5PX 0.00016 -0.00008 0.00027 0.00017 -0.00043
|
||
|
54 5PY 0.00004 -0.00014 0.00018 0.00024 -0.00036
|
||
|
55 5PZ 0.00004 -0.00009 0.00011 0.00014 -0.00017
|
||
|
56 4 H 1S 0.00038 0.00046 0.00797 0.00222 -0.00824
|
||
|
57 2S 0.00051 0.00070 -0.00012 -0.00060 0.00061
|
||
|
58 3S 0.00011 0.00006 -0.00003 -0.00005 0.00004
|
||
|
59 4PX 0.00012 0.00016 0.00104 0.00032 -0.00126
|
||
|
60 4PY -0.00007 -0.00009 0.00017 0.00015 -0.00035
|
||
|
61 4PZ 0.00002 0.00030 -0.00076 -0.00004 0.00058
|
||
|
62 5PX 0.00014 0.00021 -0.00024 -0.00018 0.00026
|
||
|
63 5PY 0.00008 0.00013 -0.00023 -0.00025 0.00044
|
||
|
64 5PZ -0.00008 0.00005 0.00012 0.00015 -0.00027
|
||
|
46 47 48 49 50
|
||
|
46 9D-2 0.00041
|
||
|
47 3 H 1S 0.00357 0.21012
|
||
|
48 2S 0.00033 0.01696 0.01020
|
||
|
49 3S -0.00010 -0.00036 0.00085 0.00014
|
||
|
50 4PX -0.00035 -0.02370 -0.00131 0.00004 0.00302
|
||
|
51 4PY -0.00001 -0.00519 -0.00022 0.00004 0.00054
|
||
|
52 4PZ -0.00039 -0.01591 -0.00075 0.00012 0.00159
|
||
|
53 5PX 0.00004 0.00532 -0.00071 -0.00015 -0.00046
|
||
|
54 5PY -0.00008 0.00498 -0.00049 -0.00008 -0.00057
|
||
|
55 5PZ 0.00004 0.00400 -0.00024 -0.00006 -0.00053
|
||
|
56 4 H 1S -0.00364 0.01135 -0.00164 0.00115 0.00041
|
||
|
57 2S 0.00033 -0.00164 0.00348 0.00012 0.00156
|
||
|
58 3S 0.00012 0.00115 0.00012 -0.00006 0.00004
|
||
|
59 4PX -0.00031 -0.00041 -0.00156 -0.00004 0.00020
|
||
|
60 4PY -0.00026 -0.00084 -0.00029 0.00004 0.00012
|
||
|
61 4PZ 0.00034 -0.00183 -0.00118 -0.00028 0.00007
|
||
|
62 5PX 0.00032 -0.00218 0.00008 -0.00012 0.00040
|
||
|
63 5PY 0.00028 -0.00124 0.00074 0.00000 0.00021
|
||
|
64 5PZ -0.00018 -0.00142 -0.00115 -0.00004 0.00004
|
||
|
51 52 53 54 55
|
||
|
51 4PY 0.00022
|
||
|
52 4PZ 0.00037 0.00173
|
||
|
53 5PX -0.00024 -0.00060 0.00049
|
||
|
54 5PY -0.00024 -0.00035 0.00035 0.00036
|
||
|
55 5PZ -0.00017 -0.00016 0.00020 0.00023 0.00025
|
||
|
56 4 H 1S 0.00084 -0.00183 0.00218 0.00124 -0.00142
|
||
|
57 2S 0.00029 -0.00118 -0.00008 -0.00074 -0.00115
|
||
|
58 3S -0.00004 -0.00028 0.00012 0.00000 -0.00004
|
||
|
59 4PX 0.00012 -0.00007 0.00040 0.00021 -0.00004
|
||
|
60 4PY -0.00002 0.00007 0.00007 0.00010 -0.00003
|
||
|
61 4PZ -0.00007 0.00012 -0.00008 -0.00006 0.00007
|
||
|
62 5PX 0.00007 0.00008 -0.00008 -0.00019 -0.00007
|
||
|
63 5PY 0.00010 0.00006 -0.00019 -0.00025 -0.00009
|
||
|
64 5PZ 0.00003 0.00007 0.00007 0.00009 -0.00001
|
||
|
56 57 58 59 60
|
||
|
56 4 H 1S 0.21012
|
||
|
57 2S 0.01696 0.01020
|
||
|
58 3S -0.00036 0.00085 0.00014
|
||
|
59 4PX 0.02370 0.00131 -0.00004 0.00302
|
||
|
60 4PY 0.00519 0.00022 -0.00004 0.00054 0.00022
|
||
|
61 4PZ -0.01591 -0.00075 0.00012 -0.00159 -0.00037
|
||
|
62 5PX -0.00532 0.00071 0.00015 -0.00046 -0.00024
|
||
|
63 5PY -0.00498 0.00049 0.00008 -0.00057 -0.00024
|
||
|
64 5PZ 0.00400 -0.00024 -0.00006 0.00053 0.00017
|
||
|
61 62 63 64
|
||
|
61 4PZ 0.00173
|
||
|
62 5PX 0.00060 0.00049
|
||
|
63 5PY 0.00035 0.00035 0.00036
|
||
|
64 5PZ -0.00016 -0.00020 -0.00023 0.00025
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 O 1S 1.04450
|
||
|
2 2S -0.09060 0.23128
|
||
|
3 3S -0.12988 0.25953 0.31221
|
||
|
4 4S -0.02180 0.03900 0.04982 0.01113
|
||
|
5 5PX 0.01459 -0.03202 -0.09334 -0.02057 0.34439
|
||
|
6 5PY -0.01622 0.03993 0.06196 0.01594 -0.02426
|
||
|
7 5PZ 0.01103 -0.02544 -0.06848 -0.01455 -0.05870
|
||
|
8 6PX 0.01712 -0.04041 -0.07435 -0.01477 0.20195
|
||
|
9 6PY 0.00575 0.00363 0.01644 0.00754 -0.02616
|
||
|
10 6PZ 0.01115 -0.02787 -0.05209 -0.01091 -0.06831
|
||
|
11 7PX -0.00033 -0.00044 -0.00521 -0.00103 0.02928
|
||
|
12 7PY 0.00039 0.00058 0.00251 0.00074 -0.00524
|
||
|
13 7PZ -0.00020 -0.00044 -0.00421 -0.00184 -0.01098
|
||
|
14 8D 0 0.00040 -0.00043 0.00014 0.00022 -0.00384
|
||
|
15 8D+1 -0.00057 0.00119 -0.00103 -0.00044 0.00680
|
||
|
16 8D-1 -0.00042 0.00096 0.00117 -0.00030 0.00114
|
||
|
17 8D+2 0.00013 0.00051 -0.00011 0.00010 0.00774
|
||
|
18 8D-2 -0.00062 0.00143 0.00181 0.00011 -0.00221
|
||
|
19 9D 0 0.00270 -0.00350 -0.00394 -0.00038 -0.00412
|
||
|
20 9D+1 0.00410 -0.00904 -0.00846 -0.00103 -0.00514
|
||
|
21 9D-1 0.00072 -0.00085 0.00016 -0.00014 -0.00085
|
||
|
22 9D+2 0.00708 -0.01146 -0.01099 -0.00106 -0.00228
|
||
|
23 9D-2 0.00024 0.00010 0.00162 0.00038 -0.00689
|
||
|
24 2 O 1S -0.00158 0.00295 0.01956 0.00249 0.00191
|
||
|
25 2S 0.00295 -0.00904 -0.03456 -0.00422 -0.00324
|
||
|
26 3S 0.01956 -0.03456 -0.06161 -0.00901 -0.01916
|
||
|
27 4S 0.00249 -0.00422 -0.00901 -0.00121 -0.01766
|
||
|
28 5PX -0.00191 0.00324 0.01916 0.01766 -0.02747
|
||
|
29 5PY -0.01304 0.02153 0.01587 -0.00399 0.00714
|
||
|
30 5PZ -0.00188 0.00322 0.01599 0.03425 0.00145
|
||
|
31 6PX 0.00014 0.00054 0.00979 0.01350 -0.02117
|
||
|
32 6PY 0.00937 -0.01480 -0.02450 -0.00697 0.00906
|
||
|
33 6PZ -0.00432 0.00821 0.02081 0.02451 -0.00051
|
||
|
34 7PX 0.00073 -0.00080 0.00267 0.00214 -0.00834
|
||
|
35 7PY 0.00248 -0.00481 -0.00789 -0.00152 0.00678
|
||
|
36 7PZ -0.00197 0.00352 0.00624 0.00430 0.00049
|
||
|
37 8D 0 0.00107 -0.00216 -0.00171 0.00044 -0.00036
|
||
|
38 8D+1 -0.00008 0.00020 0.00054 -0.00035 -0.00096
|
||
|
39 8D-1 0.00005 -0.00022 -0.00080 0.00003 -0.00118
|
||
|
40 8D+2 0.00210 -0.00423 -0.00458 -0.00047 0.00109
|
||
|
41 8D-2 0.00050 -0.00099 -0.00195 -0.00014 0.00582
|
||
|
42 9D 0 -0.00152 0.00190 0.00321 0.00138 -0.00063
|
||
|
43 9D+1 0.00011 -0.00041 -0.00214 -0.00028 0.00290
|
||
|
44 9D-1 -0.00017 0.00050 -0.00047 0.00012 0.00032
|
||
|
45 9D+2 -0.00333 0.00466 0.00677 0.00064 -0.00067
|
||
|
46 9D-2 -0.00017 0.00046 0.00033 0.00028 0.00443
|
||
|
47 3 H 1S -0.02915 0.06131 0.01556 -0.00395 0.18576
|
||
|
48 2S 0.01261 -0.02008 -0.02648 -0.00764 0.01978
|
||
|
49 3S 0.00083 -0.00111 -0.00120 -0.00063 -0.00142
|
||
|
50 4PX 0.00621 -0.01240 -0.00845 -0.00067 -0.01339
|
||
|
51 4PY 0.00007 -0.00034 0.00144 0.00048 -0.00606
|
||
|
52 4PZ 0.00415 -0.00833 -0.00573 -0.00049 -0.02039
|
||
|
53 5PX -0.00193 0.00174 -0.00031 0.00005 0.00931
|
||
|
54 5PY -0.00150 0.00200 0.00009 -0.00009 0.00513
|
||
|
55 5PZ -0.00121 0.00090 -0.00063 -0.00019 0.00202
|
||
|
56 4 H 1S 0.00490 -0.00955 -0.02406 0.00233 0.02957
|
||
|
57 2S 0.01026 -0.01575 -0.01506 -0.00142 0.02753
|
||
|
58 3S 0.00059 -0.00106 -0.00137 -0.00012 0.00535
|
||
|
59 4PX 0.00068 -0.00136 -0.00295 0.00099 0.00177
|
||
|
60 4PY -0.00017 0.00001 -0.00028 -0.00001 -0.00028
|
||
|
61 4PZ -0.00069 0.00128 0.00336 0.00117 -0.00202
|
||
|
62 5PX 0.00310 -0.00467 -0.00413 -0.00016 0.00160
|
||
|
63 5PY 0.00171 -0.00290 -0.00222 -0.00034 -0.00002
|
||
|
64 5PZ -0.00231 0.00369 0.00447 0.00110 -0.00317
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.19677
|
||
|
7 5PZ -0.01247 0.39486
|
||
|
8 6PX -0.02789 -0.06948 0.12504
|
||
|
9 6PY 0.12254 -0.01994 -0.02022 0.08306
|
||
|
10 6PZ -0.01438 0.25756 -0.06058 -0.01384 0.17219
|
||
|
11 7PX -0.00200 -0.00942 0.01753 -0.00204 -0.00888
|
||
|
12 7PY 0.01222 -0.00446 -0.00338 0.00885 -0.00249
|
||
|
13 7PZ -0.00275 0.03989 -0.01001 -0.00265 0.02678
|
||
|
14 8D 0 0.00574 0.00523 -0.00296 0.00345 0.00349
|
||
|
15 8D+1 0.00022 0.00782 0.00286 -0.00067 0.00421
|
||
|
16 8D-1 0.00220 -0.00283 0.00067 0.00139 -0.00184
|
||
|
17 8D+2 0.01024 0.00120 0.00353 0.00567 -0.00043
|
||
|
18 8D-2 0.00276 0.00124 -0.00157 0.00158 0.00084
|
||
|
19 9D 0 0.00519 0.00793 -0.00306 0.00381 0.00550
|
||
|
20 9D+1 -0.00136 -0.00185 -0.00173 0.00042 -0.00009
|
||
|
21 9D-1 0.00452 -0.00510 -0.00018 0.00319 -0.00310
|
||
|
22 9D+2 0.00650 -0.00789 0.00028 0.00645 -0.00425
|
||
|
23 9D-2 0.00616 -0.00096 -0.00403 0.00441 -0.00010
|
||
|
24 2 O 1S 0.01304 -0.00188 -0.00014 -0.00937 -0.00432
|
||
|
25 2S -0.02153 0.00322 -0.00054 0.01480 0.00821
|
||
|
26 3S -0.01587 0.01599 -0.00979 0.02450 0.02081
|
||
|
27 4S 0.00399 0.03425 -0.01350 0.00697 0.02451
|
||
|
28 5PX 0.00714 -0.00145 -0.02117 0.00906 0.00051
|
||
|
29 5PY -0.18054 -0.00175 0.01316 -0.12430 0.00156
|
||
|
30 5PZ 0.00175 -0.03578 0.00591 0.00173 -0.03393
|
||
|
31 6PX 0.01316 -0.00591 -0.01483 0.01460 -0.00316
|
||
|
32 6PY -0.12430 -0.00173 0.01460 -0.07961 0.00217
|
||
|
33 6PZ -0.00156 -0.03393 0.00316 -0.00217 -0.02911
|
||
|
34 7PX 0.00127 -0.00593 -0.00444 0.00160 -0.00314
|
||
|
35 7PY -0.01335 0.00500 0.00464 -0.00871 0.00306
|
||
|
36 7PZ -0.00101 -0.01424 0.00153 -0.00023 -0.01027
|
||
|
37 8D 0 0.00530 -0.00018 -0.00031 0.00366 -0.00027
|
||
|
38 8D+1 -0.00028 0.00127 -0.00083 -0.00043 0.00108
|
||
|
39 8D-1 -0.00210 0.00656 -0.00117 -0.00167 0.00424
|
||
|
40 8D+2 0.00932 0.00001 0.00061 0.00652 -0.00017
|
||
|
41 8D-2 0.00193 -0.00127 0.00331 0.00132 -0.00138
|
||
|
42 9D 0 0.00661 -0.00066 -0.00087 0.00375 -0.00094
|
||
|
43 9D+1 -0.00087 -0.00028 0.00183 0.00048 -0.00031
|
||
|
44 9D-1 -0.00459 0.00476 -0.00003 -0.00311 0.00296
|
||
|
45 9D+2 0.01028 0.00152 -0.00170 0.00467 0.00045
|
||
|
46 9D-2 0.00585 -0.00090 0.00203 0.00357 -0.00118
|
||
|
47 3 H 1S 0.02956 0.12741 0.08261 -0.00267 0.05807
|
||
|
48 2S 0.01079 0.01674 0.01080 0.00533 0.01015
|
||
|
49 3S 0.00041 0.00140 -0.00079 0.00024 0.00117
|
||
|
50 4PX -0.00483 -0.02040 -0.00385 -0.00015 -0.01073
|
||
|
51 4PY 0.00338 -0.00376 -0.00314 0.00267 -0.00187
|
||
|
52 4PZ -0.00330 0.00309 -0.01063 -0.00032 0.00456
|
||
|
53 5PX -0.00391 -0.00135 0.00536 -0.00250 -0.00176
|
||
|
54 5PY -0.00506 0.00410 0.00255 -0.00354 0.00212
|
||
|
55 5PZ -0.00233 0.00637 0.00047 -0.00154 0.00393
|
||
|
56 4 H 1S 0.02069 -0.02522 0.02277 0.02296 -0.02135
|
||
|
57 2S 0.01275 -0.03704 0.02025 0.00796 -0.02634
|
||
|
58 3S 0.00030 -0.00437 0.00348 0.00012 -0.00328
|
||
|
59 4PX 0.00231 -0.00311 0.00168 0.00338 -0.00247
|
||
|
60 4PY -0.00315 -0.00043 0.00020 -0.00193 -0.00024
|
||
|
61 4PZ -0.00149 0.00008 -0.00149 -0.00206 0.00001
|
||
|
62 5PX 0.00290 -0.00372 0.00140 0.00223 -0.00238
|
||
|
63 5PY 0.00461 -0.00206 0.00009 0.00310 -0.00119
|
||
|
64 5PZ -0.00130 -0.00085 -0.00188 -0.00088 -0.00055
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00280
|
||
|
12 7PY -0.00058 0.00120
|
||
|
13 7PZ -0.00150 -0.00028 0.00446
|
||
|
14 8D 0 -0.00041 0.00031 0.00048 0.00028
|
||
|
15 8D+1 0.00049 -0.00019 0.00069 0.00005 0.00038
|
||
|
16 8D-1 0.00004 0.00024 -0.00013 0.00001 -0.00001
|
||
|
17 8D+2 0.00061 0.00042 -0.00015 0.00029 0.00027
|
||
|
18 8D-2 -0.00009 0.00006 0.00015 0.00011 0.00001
|
||
|
19 9D 0 -0.00046 0.00038 0.00078 0.00030 0.00007
|
||
|
20 9D+1 -0.00054 0.00016 -0.00017 0.00004 -0.00028
|
||
|
21 9D-1 -0.00013 0.00044 -0.00041 0.00009 -0.00013
|
||
|
22 9D+2 -0.00016 0.00077 -0.00089 0.00016 -0.00035
|
||
|
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||
|
51 4PY 0.00011 0.00010 -0.00003 -0.00009 0.00019
|
||
|
52 4PZ -0.00007 0.00004 0.00006 0.00009 -0.00005
|
||
|
53 5PX 0.00050 -0.00008 -0.00010 0.00003 -0.00020
|
||
|
54 5PY 0.00017 -0.00015 -0.00006 0.00013 -0.00027
|
||
|
55 5PZ -0.00015 -0.00006 0.00007 0.00012 -0.00019
|
||
|
56 4 H 1S 0.01032 0.00071 -0.00856 -0.00046 0.00779
|
||
|
57 2S 0.00182 0.00062 -0.00079 -0.00065 0.00158
|
||
|
58 3S 0.00024 0.00005 0.00000 -0.00007 0.00002
|
||
|
59 4PX 0.00190 0.00022 -0.00099 -0.00001 0.00079
|
||
|
60 4PY 0.00032 -0.00010 -0.00023 0.00004 0.00001
|
||
|
61 4PZ 0.00057 0.00015 0.00054 0.00014 -0.00071
|
||
|
62 5PX 0.00026 0.00025 0.00020 -0.00006 0.00004
|
||
|
63 5PY -0.00036 0.00017 0.00023 -0.00010 0.00015
|
||
|
64 5PZ 0.00068 -0.00003 -0.00020 0.00005 -0.00007
|
||
|
41 42 43 44 45
|
||
|
41 8D-2 0.00016
|
||
|
42 9D 0 0.00009 0.00043
|
||
|
43 9D+1 0.00008 -0.00014 0.00053
|
||
|
44 9D-1 -0.00004 -0.00006 0.00011 0.00026
|
||
|
45 9D+2 0.00002 0.00035 -0.00061 -0.00036 0.00133
|
||
|
46 9D-2 0.00020 0.00024 -0.00010 -0.00018 0.00040
|
||
|
47 3 H 1S 0.00315 0.00091 0.00156 0.00158 0.00407
|
||
|
48 2S 0.00020 -0.00039 -0.00035 -0.00064 0.00172
|
||
|
49 3S -0.00007 -0.00011 0.00001 -0.00005 0.00009
|
||
|
50 4PX -0.00022 -0.00017 -0.00009 -0.00024 -0.00063
|
||
|
51 4PY -0.00006 0.00010 -0.00003 -0.00014 0.00009
|
||
|
52 4PZ -0.00036 -0.00014 -0.00015 0.00001 -0.00035
|
||
|
53 5PX 0.00016 -0.00008 0.00027 0.00017 -0.00043
|
||
|
54 5PY 0.00004 -0.00014 0.00018 0.00024 -0.00036
|
||
|
55 5PZ 0.00004 -0.00009 0.00011 0.00014 -0.00017
|
||
|
56 4 H 1S 0.00038 0.00046 0.00797 0.00222 -0.00824
|
||
|
57 2S 0.00051 0.00070 -0.00012 -0.00060 0.00061
|
||
|
58 3S 0.00011 0.00006 -0.00003 -0.00005 0.00004
|
||
|
59 4PX 0.00012 0.00016 0.00104 0.00032 -0.00126
|
||
|
60 4PY -0.00007 -0.00009 0.00017 0.00015 -0.00035
|
||
|
61 4PZ 0.00002 0.00030 -0.00076 -0.00004 0.00058
|
||
|
62 5PX 0.00014 0.00021 -0.00024 -0.00018 0.00026
|
||
|
63 5PY 0.00008 0.00013 -0.00023 -0.00025 0.00044
|
||
|
64 5PZ -0.00008 0.00005 0.00012 0.00015 -0.00027
|
||
|
46 47 48 49 50
|
||
|
46 9D-2 0.00041
|
||
|
47 3 H 1S 0.00357 0.21012
|
||
|
48 2S 0.00033 0.01696 0.01020
|
||
|
49 3S -0.00010 -0.00036 0.00085 0.00014
|
||
|
50 4PX -0.00035 -0.02370 -0.00131 0.00004 0.00302
|
||
|
51 4PY -0.00001 -0.00519 -0.00022 0.00004 0.00054
|
||
|
52 4PZ -0.00039 -0.01591 -0.00075 0.00012 0.00159
|
||
|
53 5PX 0.00004 0.00532 -0.00071 -0.00015 -0.00046
|
||
|
54 5PY -0.00008 0.00498 -0.00049 -0.00008 -0.00057
|
||
|
55 5PZ 0.00004 0.00400 -0.00024 -0.00006 -0.00053
|
||
|
56 4 H 1S -0.00364 0.01135 -0.00164 0.00115 0.00041
|
||
|
57 2S 0.00033 -0.00164 0.00348 0.00012 0.00156
|
||
|
58 3S 0.00012 0.00115 0.00012 -0.00006 0.00004
|
||
|
59 4PX -0.00031 -0.00041 -0.00156 -0.00004 0.00020
|
||
|
60 4PY -0.00026 -0.00084 -0.00029 0.00004 0.00012
|
||
|
61 4PZ 0.00034 -0.00183 -0.00118 -0.00028 0.00007
|
||
|
62 5PX 0.00032 -0.00218 0.00008 -0.00012 0.00040
|
||
|
63 5PY 0.00028 -0.00124 0.00074 0.00000 0.00021
|
||
|
64 5PZ -0.00018 -0.00142 -0.00115 -0.00004 0.00004
|
||
|
51 52 53 54 55
|
||
|
51 4PY 0.00022
|
||
|
52 4PZ 0.00037 0.00173
|
||
|
53 5PX -0.00024 -0.00060 0.00049
|
||
|
54 5PY -0.00024 -0.00035 0.00035 0.00036
|
||
|
55 5PZ -0.00017 -0.00016 0.00020 0.00023 0.00025
|
||
|
56 4 H 1S 0.00084 -0.00183 0.00218 0.00124 -0.00142
|
||
|
57 2S 0.00029 -0.00118 -0.00008 -0.00074 -0.00115
|
||
|
58 3S -0.00004 -0.00028 0.00012 0.00000 -0.00004
|
||
|
59 4PX 0.00012 -0.00007 0.00040 0.00021 -0.00004
|
||
|
60 4PY -0.00002 0.00007 0.00007 0.00010 -0.00003
|
||
|
61 4PZ -0.00007 0.00012 -0.00008 -0.00006 0.00007
|
||
|
62 5PX 0.00007 0.00008 -0.00008 -0.00019 -0.00007
|
||
|
63 5PY 0.00010 0.00006 -0.00019 -0.00025 -0.00009
|
||
|
64 5PZ 0.00003 0.00007 0.00007 0.00009 -0.00001
|
||
|
56 57 58 59 60
|
||
|
56 4 H 1S 0.21012
|
||
|
57 2S 0.01696 0.01020
|
||
|
58 3S -0.00036 0.00085 0.00014
|
||
|
59 4PX 0.02370 0.00131 -0.00004 0.00302
|
||
|
60 4PY 0.00519 0.00022 -0.00004 0.00054 0.00022
|
||
|
61 4PZ -0.01591 -0.00075 0.00012 -0.00159 -0.00037
|
||
|
62 5PX -0.00532 0.00071 0.00015 -0.00046 -0.00024
|
||
|
63 5PY -0.00498 0.00049 0.00008 -0.00057 -0.00024
|
||
|
64 5PZ 0.00400 -0.00024 -0.00006 0.00053 0.00017
|
||
|
61 62 63 64
|
||
|
61 4PZ 0.00173
|
||
|
62 5PX 0.00060 0.00049
|
||
|
63 5PY 0.00035 0.00035 0.00036
|
||
|
64 5PZ -0.00016 -0.00020 -0.00023 0.00025
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 O 1S 2.08899
|
||
|
2 2S -0.04080 0.46257
|
||
|
3 3S -0.04775 0.41120 0.62442
|
||
|
4 4S -0.00305 0.03027 0.07270 0.02227
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.68878
|
||
|
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 0.20247
|
||
|
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 0.00765
|
||
|
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 O 1S 0.00000 0.00000 0.00082 0.00019 0.00000
|
||
|
25 2S 0.00000 -0.00049 -0.00985 -0.00190 0.00000
|
||
|
26 3S 0.00082 -0.00985 -0.03987 -0.00824 0.00000
|
||
|
27 4S 0.00019 -0.00190 -0.00824 -0.00180 0.00000
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00064
|
||
|
29 5PY -0.00004 0.00211 0.00429 -0.00054 0.00000
|
||
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00404
|
||
|
32 6PY 0.00123 -0.01022 -0.02503 -0.00428 0.00000
|
||
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00135
|
||
|
35 7PY 0.00027 -0.00282 -0.00829 -0.00177 0.00000
|
||
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 8D 0 0.00000 0.00017 0.00017 -0.00001 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 -0.00001 0.00058 0.00080 0.00001 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00039
|
||
|
42 9D 0 0.00015 -0.00078 -0.00128 -0.00013 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00055 -0.00333 -0.00467 -0.00010 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00181
|
||
|
47 3 H 1S -0.00282 0.03585 0.01527 -0.00347 0.08425
|
||
|
48 2S 0.00162 -0.01416 -0.03412 -0.01256 0.00344
|
||
|
49 3S 0.00005 -0.00040 -0.00095 -0.00099 -0.00003
|
||
|
50 4PX -0.00103 0.00900 0.00538 0.00012 0.00509
|
||
|
51 4PY 0.00000 0.00005 -0.00020 -0.00002 0.00102
|
||
|
52 4PZ -0.00046 0.00405 0.00245 0.00006 0.01039
|
||
|
53 5PX 0.00029 -0.00124 0.00031 -0.00003 0.00150
|
||
|
54 5PY 0.00005 -0.00032 -0.00002 0.00001 -0.00023
|
||
|
55 5PZ 0.00012 -0.00043 0.00042 0.00008 -0.00028
|
||
|
56 4 H 1S 0.00001 -0.00030 -0.00417 0.00109 -0.00059
|
||
|
57 2S 0.00043 -0.00406 -0.00866 -0.00150 -0.00172
|
||
|
58 3S 0.00003 -0.00029 -0.00084 -0.00015 -0.00010
|
||
|
59 4PX 0.00000 -0.00002 -0.00026 0.00009 -0.00001
|
||
|
60 4PY 0.00000 0.00000 -0.00005 0.00000 0.00001
|
||
|
61 4PZ 0.00000 -0.00001 -0.00020 -0.00007 -0.00002
|
||
|
62 5PX 0.00013 -0.00106 -0.00169 -0.00006 0.00008
|
||
|
63 5PY 0.00014 -0.00136 -0.00186 -0.00028 0.00000
|
||
|
64 5PZ 0.00006 -0.00056 -0.00122 -0.00029 -0.00014
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.39355
|
||
|
7 5PZ 0.00000 0.78972
|
||
|
8 6PX 0.00000 0.00000 0.25008
|
||
|
9 6PY 0.12285 0.00000 0.00000 0.16612
|
||
|
10 6PZ 0.00000 0.25821 0.00000 0.00000 0.34439
|
||
|
11 7PX 0.00000 0.00000 0.02001 0.00000 0.00000
|
||
|
12 7PY 0.00320 0.00000 0.00000 0.01010 0.00000
|
||
|
13 7PZ 0.00000 0.01043 0.00000 0.00000 0.03057
|
||
|
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 O 1S -0.00004 0.00000 0.00000 0.00123 0.00000
|
||
|
25 2S 0.00211 0.00000 0.00000 -0.01022 0.00000
|
||
|
26 3S 0.00429 0.00000 0.00000 -0.02503 0.00000
|
||
|
27 4S -0.00054 0.00000 0.00000 -0.00428 0.00000
|
||
|
28 5PX 0.00000 0.00000 -0.00404 0.00000 0.00000
|
||
|
29 5PY 0.02990 0.00000 0.00000 0.05480 0.00000
|
||
|
30 5PZ 0.00000 -0.00084 0.00000 0.00000 -0.00648
|
||
|
31 6PX 0.00000 0.00000 -0.01061 0.00000 0.00000
|
||
|
32 6PY 0.05480 0.00000 0.00000 0.06012 0.00000
|
||
|
33 6PZ 0.00000 -0.00648 0.00000 0.00000 -0.02084
|
||
|
34 7PX 0.00000 0.00000 -0.00337 0.00000 0.00000
|
||
|
35 7PY -0.00008 0.00000 0.00000 -0.00119 0.00000
|
||
|
36 7PZ 0.00000 -0.00230 0.00000 0.00000 -0.00778
|
||
|
37 8D 0 0.00067 0.00000 0.00000 0.00032 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00044 0.00000 0.00000 0.00097
|
||
|
40 8D+2 0.00203 0.00000 0.00000 0.00100 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00076 0.00000 0.00000
|
||
|
42 9D 0 0.00144 0.00000 0.00000 0.00025 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00195 0.00000 0.00000 0.00272
|
||
|
45 9D+2 0.00388 0.00000 0.00000 0.00053 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00187 0.00000 0.00000
|
||
|
47 3 H 1S 0.00298 0.03873 0.08383 -0.00060 0.03950
|
||
|
48 2S 0.00042 0.00195 0.00694 0.00076 0.00437
|
||
|
49 3S 0.00000 0.00002 -0.00010 0.00001 0.00010
|
||
|
50 4PX 0.00082 0.01040 -0.00033 0.00002 0.00495
|
||
|
51 4PY 0.00116 0.00043 0.00048 0.00198 0.00019
|
||
|
52 4PZ 0.00037 0.00012 0.00490 0.00003 0.00212
|
||
|
53 5PX 0.00018 0.00018 0.00400 0.00029 0.00063
|
||
|
54 5PY -0.00180 -0.00012 -0.00030 -0.00443 -0.00017
|
||
|
55 5PZ 0.00007 0.00175 -0.00017 0.00012 0.00408
|
||
|
56 4 H 1S -0.00085 -0.00034 -0.00441 -0.00911 -0.00277
|
||
|
57 2S -0.00164 -0.00155 -0.00594 -0.00480 -0.00518
|
||
|
58 3S -0.00001 -0.00005 -0.00035 -0.00002 -0.00022
|
||
|
59 4PX -0.00006 -0.00003 0.00002 -0.00075 -0.00018
|
||
|
60 4PY 0.00015 -0.00001 -0.00004 0.00064 -0.00004
|
||
|
61 4PZ -0.00003 0.00000 -0.00011 -0.00031 0.00000
|
||
|
62 5PX -0.00038 -0.00016 0.00044 -0.00102 -0.00036
|
||
|
63 5PY -0.00071 -0.00018 -0.00004 -0.00125 -0.00037
|
||
|
64 5PZ -0.00011 -0.00007 -0.00028 -0.00027 -0.00024
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00559
|
||
|
12 7PY 0.00000 0.00241
|
||
|
13 7PZ 0.00000 0.00000 0.00892
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00057
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00075
|
||
|
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 0.00031 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00029
|
||
|
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 O 1S 0.00000 0.00027 0.00000 0.00000 0.00000
|
||
|
25 2S 0.00000 -0.00282 0.00000 0.00017 0.00000
|
||
|
26 3S 0.00000 -0.00829 0.00000 0.00017 0.00000
|
||
|
27 4S 0.00000 -0.00177 0.00000 -0.00001 0.00000
|
||
|
28 5PX -0.00135 0.00000 0.00000 0.00000 0.00000
|
||
|
29 5PY 0.00000 -0.00008 0.00000 0.00067 0.00000
|
||
|
30 5PZ 0.00000 0.00000 -0.00230 0.00000 0.00000
|
||
|
31 6PX -0.00337 0.00000 0.00000 0.00000 0.00000
|
||
|
32 6PY 0.00000 -0.00119 0.00000 0.00032 0.00000
|
||
|
33 6PZ 0.00000 0.00000 -0.00778 0.00000 0.00000
|
||
|
34 7PX -0.00171 0.00000 0.00000 0.00000 0.00000
|
||
|
35 7PY 0.00000 -0.00085 0.00000 -0.00001 0.00000
|
||
|
36 7PZ 0.00000 0.00000 -0.00371 0.00000 0.00000
|
||
|
37 8D 0 0.00000 -0.00001 0.00000 0.00002 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
40 8D+2 0.00000 -0.00001 0.00000 0.00004 0.00000
|
||
|
41 8D-2 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 -0.00003 0.00000 0.00003 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
44 9D-1 0.00000 0.00000 0.00013 0.00000 0.00000
|
||
|
45 9D+2 0.00000 -0.00010 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00007 0.00000 0.00000 0.00000 0.00000
|
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||
|
59 4PX 0.00000 0.00000 -0.00016 0.00000 0.00000
|
||
|
60 4PY 0.00022 -0.00001 -0.00003 0.00000 0.00000
|
||
|
61 4PZ -0.00005 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PX -0.00002 -0.00059 0.00004 -0.00004 -0.00004
|
||
|
63 5PY -0.00016 -0.00038 0.00046 0.00000 -0.00004
|
||
|
64 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 4PY 0.00045
|
||
|
52 4PZ 0.00000 0.00345
|
||
|
53 5PX 0.00000 0.00000 0.00099
|
||
|
54 5PY -0.00023 0.00000 0.00000 0.00071
|
||
|
55 5PZ 0.00000 -0.00015 0.00000 0.00000 0.00050
|
||
|
56 4 H 1S -0.00001 0.00000 -0.00059 -0.00038 0.00000
|
||
|
57 2S -0.00003 0.00000 0.00004 0.00046 0.00000
|
||
|
58 3S 0.00000 0.00000 -0.00004 0.00000 0.00000
|
||
|
59 4PX 0.00000 0.00000 -0.00004 -0.00004 0.00000
|
||
|
60 4PY 0.00000 0.00000 -0.00001 -0.00001 0.00000
|
||
|
61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
62 5PX -0.00001 0.00000 0.00001 0.00013 0.00000
|
||
|
63 5PY -0.00001 0.00000 0.00013 0.00007 0.00000
|
||
|
64 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 4 H 1S 0.42023
|
||
|
57 2S 0.02322 0.02039
|
||
|
58 3S -0.00022 0.00120 0.00027
|
||
|
59 4PX 0.00000 0.00000 0.00000 0.00604
|
||
|
60 4PY 0.00000 0.00000 0.00000 0.00000 0.00045
|
||
|
61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PX 0.00000 0.00000 0.00000 -0.00043 0.00000
|
||
|
63 5PY 0.00000 0.00000 0.00000 0.00000 -0.00023
|
||
|
64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64
|
||
|
61 4PZ 0.00345
|
||
|
62 5PX 0.00000 0.00099
|
||
|
63 5PY 0.00000 0.00000 0.00071
|
||
|
64 5PZ -0.00015 0.00000 0.00000 0.00050
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 O 1S 1.99917 0.99958 0.99958 0.00000
|
||
|
2 2S 0.86143 0.43072 0.43072 0.00000
|
||
|
3 3S 0.93900 0.46950 0.46950 0.00000
|
||
|
4 4S 0.08565 0.04283 0.04283 0.00000
|
||
|
5 5PX 0.99774 0.49887 0.49887 0.00000
|
||
|
6 5PY 0.61861 0.30931 0.30931 0.00000
|
||
|
7 5PZ 1.10220 0.55110 0.55110 0.00000
|
||
|
8 6PX 0.54571 0.27286 0.27286 0.00000
|
||
|
9 6PY 0.35787 0.17894 0.17894 0.00000
|
||
|
10 6PZ 0.64818 0.32409 0.32409 0.00000
|
||
|
11 7PX 0.03227 0.01614 0.01614 0.00000
|
||
|
12 7PY 0.00145 0.00072 0.00072 0.00000
|
||
|
13 7PZ 0.03898 0.01949 0.01949 0.00000
|
||
|
14 8D 0 0.00240 0.00120 0.00120 0.00000
|
||
|
15 8D+1 0.00391 0.00196 0.00196 0.00000
|
||
|
16 8D-1 0.00214 0.00107 0.00107 0.00000
|
||
|
17 8D+2 0.00870 0.00435 0.00435 0.00000
|
||
|
18 8D-2 0.00198 0.00099 0.00099 0.00000
|
||
|
19 9D 0 0.00101 0.00051 0.00051 0.00000
|
||
|
20 9D+1 -0.00455 -0.00227 -0.00227 0.00000
|
||
|
21 9D-1 0.00570 0.00285 0.00285 0.00000
|
||
|
22 9D+2 -0.00585 -0.00293 -0.00293 0.00000
|
||
|
23 9D-2 0.00530 0.00265 0.00265 0.00000
|
||
|
24 2 O 1S 1.99917 0.99958 0.99958 0.00000
|
||
|
25 2S 0.86143 0.43072 0.43072 0.00000
|
||
|
26 3S 0.93900 0.46950 0.46950 0.00000
|
||
|
27 4S 0.08565 0.04283 0.04283 0.00000
|
||
|
28 5PX 0.99774 0.49887 0.49887 0.00000
|
||
|
29 5PY 0.61861 0.30931 0.30931 0.00000
|
||
|
30 5PZ 1.10220 0.55110 0.55110 0.00000
|
||
|
31 6PX 0.54571 0.27286 0.27286 0.00000
|
||
|
32 6PY 0.35787 0.17894 0.17894 0.00000
|
||
|
33 6PZ 0.64818 0.32409 0.32409 0.00000
|
||
|
34 7PX 0.03227 0.01614 0.01614 0.00000
|
||
|
35 7PY 0.00145 0.00072 0.00072 0.00000
|
||
|
36 7PZ 0.03898 0.01949 0.01949 0.00000
|
||
|
37 8D 0 0.00240 0.00120 0.00120 0.00000
|
||
|
38 8D+1 0.00391 0.00196 0.00196 0.00000
|
||
|
39 8D-1 0.00214 0.00107 0.00107 0.00000
|
||
|
40 8D+2 0.00870 0.00435 0.00435 0.00000
|
||
|
41 8D-2 0.00198 0.00099 0.00099 0.00000
|
||
|
42 9D 0 0.00101 0.00051 0.00051 0.00000
|
||
|
43 9D+1 -0.00455 -0.00227 -0.00227 0.00000
|
||
|
44 9D-1 0.00570 0.00285 0.00285 0.00000
|
||
|
45 9D+2 -0.00585 -0.00293 -0.00293 0.00000
|
||
|
46 9D-2 0.00530 0.00265 0.00265 0.00000
|
||
|
47 3 H 1S 0.71831 0.35915 0.35915 0.00000
|
||
|
48 2S -0.03079 -0.01540 -0.01540 0.00000
|
||
|
49 3S -0.00292 -0.00146 -0.00146 0.00000
|
||
|
50 4PX 0.03944 0.01972 0.01972 0.00000
|
||
|
51 4PY 0.00635 0.00318 0.00318 0.00000
|
||
|
52 4PZ 0.02752 0.01376 0.01376 0.00000
|
||
|
53 5PX 0.00264 0.00132 0.00132 0.00000
|
||
|
54 5PY -0.01327 -0.00664 -0.00664 0.00000
|
||
|
55 5PZ 0.00371 0.00185 0.00185 0.00000
|
||
|
56 4 H 1S 0.71831 0.35915 0.35915 0.00000
|
||
|
57 2S -0.03079 -0.01540 -0.01540 0.00000
|
||
|
58 3S -0.00292 -0.00146 -0.00146 0.00000
|
||
|
59 4PX 0.03944 0.01972 0.01972 0.00000
|
||
|
60 4PY 0.00635 0.00318 0.00318 0.00000
|
||
|
61 4PZ 0.02752 0.01376 0.01376 0.00000
|
||
|
62 5PX 0.00264 0.00132 0.00132 0.00000
|
||
|
63 5PY -0.01327 -0.00664 -0.00664 0.00000
|
||
|
64 5PZ 0.00371 0.00185 0.00185 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2 3 4
|
||
|
1 O 8.034726 -0.035667 0.329244 -0.079286
|
||
|
2 O -0.035667 8.034726 -0.079286 0.329244
|
||
|
3 H 0.329244 -0.079286 0.499845 0.001182
|
||
|
4 H -0.079286 0.329244 0.001182 0.499845
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2 3 4
|
||
|
1 O 0.000000 0.000000 0.000000 0.000000
|
||
|
2 O 0.000000 0.000000 0.000000 0.000000
|
||
|
3 H 0.000000 0.000000 0.000000 0.000000
|
||
|
4 H 0.000000 0.000000 0.000000 0.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 O -0.249016 0.000000
|
||
|
2 O -0.249016 0.000000
|
||
|
3 H 0.249016 0.000000
|
||
|
4 H 0.249016 0.000000
|
||
|
Sum of Mulliken charges = 0.00000 0.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 O 0.000000 0.000000
|
||
|
2 O 0.000000 0.000000
|
||
|
Electronic spatial extent (au): <R**2>= 66.1718
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= 1.9021 Tot= 1.9021
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -9.5872 YY= -11.3886 ZZ= -11.7198
|
||
|
XY= 3.0724 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 1.3114 YY= -0.4901 ZZ= -0.8213
|
||
|
XY= 3.0724 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2084 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= 1.5960 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= 2.0462 XYZ= 1.8198
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -10.2185 YYYY= -45.1419 ZZZZ= -11.0492 XXXY= 0.4899
|
||
|
XXXZ= 0.0000 YYYX= 1.3652 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -8.4311 XXZZ= -3.1783 YYZZ= -10.0034
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.1672
|
||
|
N-N= 3.690322761405D+01 E-N=-4.318877699336D+02 KE= 1.505505075469D+02
|
||
|
Symmetry A KE= 7.703776292476D+01
|
||
|
Symmetry B KE= 7.351274462215D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 O -20.642194 29.203207
|
||
|
2 O -20.641905 29.207300
|
||
|
3 O -1.483371 2.603325
|
||
|
4 O -1.218840 2.923267
|
||
|
5 O -0.718100 1.972701
|
||
|
6 O -0.712895 2.057877
|
||
|
7 O -0.612887 2.257886
|
||
|
8 O -0.518903 2.481762
|
||
|
9 O -0.487366 2.567929
|
||
|
10 V 0.039105 0.126275
|
||
|
11 V 0.049689 0.134101
|
||
|
12 V 0.134608 0.497819
|
||
|
13 V 0.168430 0.340511
|
||
|
14 V 0.199700 0.759777
|
||
|
15 V 0.213496 0.378644
|
||
|
16 V 0.231759 0.452484
|
||
|
17 V 0.233977 0.341866
|
||
|
18 V 0.242489 0.401963
|
||
|
19 V 0.282765 0.878096
|
||
|
20 V 0.314113 2.186117
|
||
|
21 V 0.353510 0.516473
|
||
|
22 V 0.421220 0.664550
|
||
|
23 V 0.425814 0.697852
|
||
|
24 V 0.454511 0.560055
|
||
|
25 V 0.482055 0.816531
|
||
|
26 V 0.499845 0.714477
|
||
|
27 V 0.631968 1.351207
|
||
|
28 V 0.653126 1.415276
|
||
|
29 V 0.843659 1.427381
|
||
|
30 V 0.887267 1.501193
|
||
|
31 V 1.055915 1.377145
|
||
|
32 V 1.064152 1.440381
|
||
|
33 V 1.070786 1.486255
|
||
|
34 V 1.146295 1.746692
|
||
|
35 V 1.179661 1.729415
|
||
|
36 V 1.239609 1.923182
|
||
|
37 V 1.285904 2.392247
|
||
|
38 V 1.312987 2.355828
|
||
|
39 V 1.431329 3.092436
|
||
|
40 V 1.446072 3.108490
|
||
|
41 V 1.517783 2.759940
|
||
|
42 V 1.539192 3.157636
|
||
|
43 V 1.690307 3.234939
|
||
|
44 V 1.771615 3.507578
|
||
|
45 V 2.053440 2.496735
|
||
|
46 V 2.076209 2.440795
|
||
|
47 V 2.129560 3.288970
|
||
|
48 V 2.196450 3.075371
|
||
|
49 V 2.290496 3.525716
|
||
|
50 V 2.403747 4.354047
|
||
|
51 V 2.548499 4.845135
|
||
|
52 V 2.711548 4.159603
|
||
|
53 V 2.856933 3.981874
|
||
|
54 V 3.384714 4.583087
|
||
|
55 V 3.529749 4.737020
|
||
|
56 V 3.546332 4.903394
|
||
|
57 V 3.641187 4.988530
|
||
|
58 V 3.664134 4.912145
|
||
|
59 V 3.669437 4.926795
|
||
|
60 V 3.783703 5.096224
|
||
|
61 V 3.790172 5.115396
|
||
|
62 V 4.068854 5.465250
|
||
|
63 V 4.125329 5.642040
|
||
|
64 V 4.325457 5.864861
|
||
|
Total kinetic energy from orbitals= 1.505505075469D+02
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 O(17) 0.00000 0.00000 0.00000 0.00000
|
||
|
2 O(17) 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 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
3 Atom 0.000000 0.000000 0.000000
|
||
|
4 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
3 Atom 0.000000 0.000000 0.000000
|
||
|
4 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Fri Apr 5 15:47:15 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\H2O2\LOOS\05-Apr-20
|
||
|
19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprin
|
||
|
t\\G2\\0,1\O\O,1,1.44582784\H,1,0.9672488,2,100.44937014\H,2,0.9672488
|
||
|
,1,100.44937014,3,112.33679746,0\\Version=ES64L-G09RevD.01\State=1-A\H
|
||
|
F=-150.8018634\MP2=-151.2225395\MP3=-151.2274864\PUHF=-150.8018634\PMP
|
||
|
2-0=-151.2225395\MP4SDQ=-151.2345272\CCSD=-151.2341037\CCSD(T)=-151.24
|
||
|
71974\RMSD=4.668e-09\PG=C02 [X(H2O2)]\\@
|
||
|
|
||
|
|
||
|
YE HAVE SOWN MUCH, AND BRING IN LITTLE.
|
||
|
YE EAT, BUT YE HAVE NOT ENOUGH.
|
||
|
YE DRINK, BUT YE ARE NOT FILLED WITH DRINK.
|
||
|
YE CLOTHE YOU, BUT THERE IS NONE WARM.
|
||
|
AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT
|
||
|
IT INTO A BAG WITH HOLES.
|
||
|
HAGGAI I,6
|
||
|
Job cpu time: 0 days 0 hours 0 minutes 51.1 seconds.
|
||
|
File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Fri Apr 5 15:47:15 2019.
|