1793 lines
107 KiB
Plaintext
1793 lines
107 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=H2O.inp
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Output=H2O.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7265.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7266.
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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 15:44:21 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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O
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H 1 OH
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H 1 OH 2 HOH
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Variables:
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OH 0.9621
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HOH 103.71685
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NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3
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IAtWgt= 16 1 1
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AtmWgt= 15.9949146 1.0078250 1.0078250
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NucSpn= 0 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 2.7928460 2.7928460
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AtZNuc= 8.0000000 1.0000000 1.0000000
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Leave Link 101 at Fri Apr 5 15:44:21 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 1 0 0.000000 0.000000 0.962102
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3 1 0 0.934663 0.000000 -0.228137
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 O 0.000000
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2 H 0.962102 0.000000
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3 H 0.962102 1.513362 0.000000
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Stoichiometry H2O
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Framework group C2V[C2(O),SGV(H2)]
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Deg. of freedom 2
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Full point group C2V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 8 0 0.000000 0.000000 0.118840
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2 1 0 0.000000 0.756681 -0.475361
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3 1 0 0.000000 -0.756681 -0.475361
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---------------------------------------------------------------------
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Rotational constants (GHZ): 799.6146733 437.9012675 282.9476917
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Leave Link 202 at Fri Apr 5 15:44:21 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 2 primitive shells out of 39 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 0.000000000000 0.224575418368
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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 0.000000000000 0.224575418368
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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 0.000000000000 0.224575418368
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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 0.000000000000 0.224575418368
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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 0.000000000000 0.224575418368
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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 0.000000000000 0.224575418368
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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 0.000000000000 0.224575418368
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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 0.000000000000 0.224575418368
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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 0.000000000000 0.224575418368
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0.3320000000D+00 0.1000000000D+01
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Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 1.429920183864 -0.898301673472
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 1.429920183864 -0.898301673472
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0.1220000000D+00 0.1000000000D+01
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Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 1.429920183864 -0.898301673472
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0.2974000000D-01 0.1000000000D+01
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Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 1.429920183864 -0.898301673472
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0.7270000000D+00 0.1000000000D+01
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Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 1.429920183864 -0.898301673472
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0.1410000000D+00 0.1000000000D+01
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Atom H3 Shell 15 S 3 bf 33 - 33 0.000000000000 -1.429920183864 -0.898301673472
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H3 Shell 16 S 1 bf 34 - 34 0.000000000000 -1.429920183864 -0.898301673472
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0.1220000000D+00 0.1000000000D+01
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Atom H3 Shell 17 S 1 bf 35 - 35 0.000000000000 -1.429920183864 -0.898301673472
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0.2974000000D-01 0.1000000000D+01
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Atom H3 Shell 18 P 1 bf 36 - 38 0.000000000000 -1.429920183864 -0.898301673472
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0.7270000000D+00 0.1000000000D+01
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Atom H3 Shell 19 P 1 bf 39 - 41 0.000000000000 -1.429920183864 -0.898301673472
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0.1410000000D+00 0.1000000000D+01
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There are 20 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 7 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 12 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 18 symmetry adapted basis functions of A1 symmetry.
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There are 4 symmetry adapted basis functions of A2 symmetry.
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There are 7 symmetry adapted basis functions of B1 symmetry.
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There are 12 symmetry adapted basis functions of B2 symmetry.
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41 basis functions, 65 primitive gaussians, 43 cartesian basis functions
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5 alpha electrons 5 beta electrons
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nuclear repulsion energy 9.1500165173 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Apr 5 15:44:21 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 41 RedAO= T EigKep= 2.82D-03 NBF= 18 4 7 12
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NBsUse= 41 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 7 12
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Leave Link 302 at Fri Apr 5 15:44:22 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Fri Apr 5 15:44:22 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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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= -76.1247990015993
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1) (A1) (B2) (A1) (B1)
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Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1)
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(B1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1)
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(B1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2)
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(A1) (B1) (A1) (A2) (A1) (B2)
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The electronic state of the initial guess is 1-A1.
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Leave Link 401 at Fri Apr 5 15:44:22 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1235537.
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IVT= 24789 IEndB= 24789 NGot= 33554432 MDV= 33329397
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LenX= 33329397 LenY= 33327107
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -75.9655260171301
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DIIS: error= 5.33D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -75.9655260171301 IErMin= 1 ErrMin= 5.33D-02
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ErrMax= 5.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-01 BMatP= 1.16D-01
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IDIUse=3 WtCom= 4.67D-01 WtEn= 5.33D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.459 Goal= None Shift= 0.000
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GapD= 0.459 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=6.24D-03 MaxDP=1.16D-01 OVMax= 1.19D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -76.0093037618102 Delta-E= -0.043777744680 Rises=F Damp=F
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DIIS: error= 4.17D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -76.0093037618102 IErMin= 2 ErrMin= 4.17D-02
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ErrMax= 4.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-02 BMatP= 1.16D-01
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IDIUse=3 WtCom= 5.83D-01 WtEn= 4.17D-01
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Coeff-Com: 0.373D+00 0.627D+00
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Coeff-En: 0.212D+00 0.788D+00
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Coeff: 0.306D+00 0.694D+00
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Gap= 0.562 Goal= None Shift= 0.000
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RMSDP=2.94D-03 MaxDP=5.43D-02 DE=-4.38D-02 OVMax= 5.87D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -76.0401309718496 Delta-E= -0.030827210039 Rises=F Damp=F
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DIIS: error= 6.05D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -76.0401309718496 IErMin= 3 ErrMin= 6.05D-03
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ErrMax= 6.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-03 BMatP= 4.49D-02
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IDIUse=3 WtCom= 9.39D-01 WtEn= 6.05D-02
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Coeff-Com: -0.379D-01 0.966D-01 0.941D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.356D-01 0.907D-01 0.945D+00
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Gap= 0.543 Goal= None Shift= 0.000
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RMSDP=4.82D-04 MaxDP=8.40D-03 DE=-3.08D-02 OVMax= 9.55D-03
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Cycle 4 Pass 1 IDiag 1:
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E= -76.0410401003374 Delta-E= -0.000909128488 Rises=F Damp=F
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DIIS: error= 7.11D-04 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -76.0410401003374 IErMin= 4 ErrMin= 7.11D-04
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ErrMax= 7.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-06 BMatP= 1.21D-03
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IDIUse=3 WtCom= 9.93D-01 WtEn= 7.11D-03
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Coeff-Com: 0.909D-02-0.461D-01-0.326D+00 0.136D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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|
Coeff: 0.902D-02-0.458D-01-0.324D+00 0.136D+01
|
|
Gap= 0.544 Goal= None Shift= 0.000
|
|
RMSDP=1.10D-04 MaxDP=1.22D-03 DE=-9.09D-04 OVMax= 2.13D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -76.0410581496109 Delta-E= -0.000018049274 Rises=F Damp=F
|
|
DIIS: error= 1.75D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -76.0410581496109 IErMin= 5 ErrMin= 1.75D-04
|
|
ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-07 BMatP= 7.79D-06
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03
|
|
Coeff-Com: -0.414D-03 0.522D-02 0.332D-01-0.309D+00 0.127D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.413D-03 0.521D-02 0.331D-01-0.308D+00 0.127D+01
|
|
Gap= 0.544 Goal= None Shift= 0.000
|
|
RMSDP=2.53D-05 MaxDP=3.83D-04 DE=-1.80D-05 OVMax= 5.16D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -76.0410590396192 Delta-E= -0.000000890008 Rises=F Damp=F
|
|
DIIS: error= 3.23D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -76.0410590396192 IErMin= 6 ErrMin= 3.23D-05
|
|
ErrMax= 3.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 2.98D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.314D-03 0.119D-02 0.867D-02-0.120D-01-0.221D+00 0.122D+01
|
|
Coeff: -0.314D-03 0.119D-02 0.867D-02-0.120D-01-0.221D+00 0.122D+01
|
|
Gap= 0.545 Goal= None Shift= 0.000
|
|
RMSDP=4.11D-06 MaxDP=8.58D-05 DE=-8.90D-07 OVMax= 1.12D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -76.0410590721185 Delta-E= -0.000000032499 Rises=F Damp=F
|
|
DIIS: error= 5.28D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -76.0410590721185 IErMin= 7 ErrMin= 5.28D-06
|
|
ErrMax= 5.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-10 BMatP= 1.07D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.125D-03-0.670D-03-0.485D-02 0.221D-01 0.278D-02-0.358D+00
|
|
Coeff-Com: 0.134D+01
|
|
Coeff: 0.125D-03-0.670D-03-0.485D-02 0.221D-01 0.278D-02-0.358D+00
|
|
Coeff: 0.134D+01
|
|
Gap= 0.545 Goal= None Shift= 0.000
|
|
RMSDP=8.42D-07 MaxDP=1.59D-05 DE=-3.25D-08 OVMax= 2.35D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -76.0410590734612 Delta-E= -0.000000001343 Rises=F Damp=F
|
|
DIIS: error= 8.36D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -76.0410590734612 IErMin= 8 ErrMin= 8.36D-07
|
|
ErrMax= 8.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 5.33D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.246D-04 0.148D-03 0.111D-02-0.621D-02 0.679D-02 0.672D-01
|
|
Coeff-Com: -0.411D+00 0.134D+01
|
|
Coeff: -0.246D-04 0.148D-03 0.111D-02-0.621D-02 0.679D-02 0.672D-01
|
|
Coeff: -0.411D+00 0.134D+01
|
|
Gap= 0.545 Goal= None Shift= 0.000
|
|
RMSDP=1.93D-07 MaxDP=2.53D-06 DE=-1.34D-09 OVMax= 3.60D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -76.0410590734968 Delta-E= -0.000000000036 Rises=F Damp=F
|
|
DIIS: error= 9.69D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -76.0410590734968 IErMin= 9 ErrMin= 9.69D-08
|
|
ErrMax= 9.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-13 BMatP= 1.40D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.290D-05-0.195D-04-0.156D-03 0.106D-02-0.174D-02-0.918D-02
|
|
Coeff-Com: 0.789D-01-0.354D+00 0.129D+01
|
|
Coeff: 0.290D-05-0.195D-04-0.156D-03 0.106D-02-0.174D-02-0.918D-02
|
|
Coeff: 0.789D-01-0.354D+00 0.129D+01
|
|
Gap= 0.545 Goal= None Shift= 0.000
|
|
RMSDP=2.61D-08 MaxDP=2.70D-07 DE=-3.56D-11 OVMax= 4.26D-07
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -76.0410590734974 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 2.93D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -76.0410590734974 IErMin=10 ErrMin= 2.93D-08
|
|
ErrMax= 2.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-14 BMatP= 2.63D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.136D-06 0.163D-05 0.182D-04-0.190D-03 0.527D-03 0.683D-03
|
|
Coeff-Com: -0.141D-01 0.802D-01-0.472D+00 0.141D+01
|
|
Coeff: -0.136D-06 0.163D-05 0.182D-04-0.190D-03 0.527D-03 0.683D-03
|
|
Coeff: -0.141D-01 0.802D-01-0.472D+00 0.141D+01
|
|
Gap= 0.545 Goal= None Shift= 0.000
|
|
RMSDP=6.13D-09 MaxDP=5.82D-08 DE=-5.40D-13 OVMax= 1.37D-07
|
|
|
|
SCF Done: E(ROHF) = -76.0410590735 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.61D-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= 7.590924909450D+01 PE=-1.988038654184D+02 EE= 3.770354073308D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Fri Apr 5 15:44:22 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
Range of M.O.s used for correlation: 1 41
|
|
NBasis= 41 NAE= 5 NBE= 5 NFC= 0 NFV= 0
|
|
NROrb= 41 NOA= 5 NOB= 5 NVA= 36 NVB= 36
|
|
Singles contribution to E2= -0.2716546777D-15
|
|
Leave Link 801 at Fri Apr 5 15:44:23 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 5 LenV= 33354805
|
|
LASXX= 40559 LTotXX= 40559 LenRXX= 85709
|
|
LTotAB= 45150 MaxLAS= 141655 LenRXY= 0
|
|
NonZer= 126268 LenScr= 720896 LnRSAI= 141655
|
|
LnScr1= 720896 LExtra= 0 Total= 1669156
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 5.
|
|
(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= 5 LenV= 33354805
|
|
LASXX= 40559 LTotXX= 40559 LenRXX= 75284
|
|
LTotAB= 34725 MaxLAS= 141655 LenRXY= 0
|
|
NonZer= 115843 LenScr= 720896 LnRSAI= 141655
|
|
LnScr1= 720896 LExtra= 0 Total= 1658731
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 5.
|
|
(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 = 0.7775810259D-02 E2= -0.2839611902D-01
|
|
alpha-beta T2 = 0.4394910830D-01 E2= -0.1655104940D+00
|
|
beta-beta T2 = 0.7775810259D-02 E2= -0.2839611902D-01
|
|
ANorm= 0.1029320518D+01
|
|
E2 = -0.2223027320D+00 EUMP2 = -0.76263361805533D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.76041059073D+02 E(PMP2)= -0.76263361806D+02
|
|
Leave Link 804 at Fri Apr 5 15:44:23 2019, MaxMem= 33554432 cpu: 0.3
|
|
(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=1195296.
|
|
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= 861 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= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
MP4(R+Q)= 0.69919065D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 2.4410534D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2197986058
|
|
E3= -0.44592511D-02 EROMP3= -0.76267821057D+02
|
|
E4(SDQ)= -0.32331628D-02 ROMP4(SDQ)= -0.76271054219D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.21977008 E(Corr)= -76.260829150
|
|
NORM(A)= 0.10285724D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.7830008D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2204629414
|
|
DE(Corr)= -0.22398733 E(CORR)= -76.265046404 Delta=-4.22D-03
|
|
NORM(A)= 0.10286441D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.5400957D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2255962830
|
|
DE(Corr)= -0.22470757 E(CORR)= -76.265766640 Delta=-7.20D-04
|
|
NORM(A)= 0.10305376D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 7.5813115D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2359215429
|
|
DE(Corr)= -0.22726399 E(CORR)= -76.268323065 Delta=-2.56D-03
|
|
NORM(A)= 0.10379864D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.1329689D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2294835187
|
|
DE(Corr)= -0.23345714 E(CORR)= -76.274516209 Delta=-6.19D-03
|
|
NORM(A)= 0.10329013D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 6.9014028D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2297860227
|
|
DE(Corr)= -0.22956832 E(CORR)= -76.270627397 Delta= 3.89D-03
|
|
NORM(A)= 0.10331425D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 3.5406789D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2297862199
|
|
DE(Corr)= -0.22978836 E(CORR)= -76.270847435 Delta=-2.20D-04
|
|
NORM(A)= 0.10331470D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.1664591D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2297870370
|
|
DE(Corr)= -0.22978775 E(CORR)= -76.270846824 Delta= 6.11D-07
|
|
NORM(A)= 0.10331478D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 4.3416121D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2297869056
|
|
DE(Corr)= -0.22978670 E(CORR)= -76.270845772 Delta= 1.05D-06
|
|
NORM(A)= 0.10331482D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.3593628D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2297868579
|
|
DE(Corr)= -0.22978696 E(CORR)= -76.270846038 Delta=-2.66D-07
|
|
NORM(A)= 0.10331482D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 4.3217509D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2297868884
|
|
DE(Corr)= -0.22978687 E(CORR)= -76.270845939 Delta= 9.93D-08
|
|
NORM(A)= 0.10331482D+01
|
|
CI/CC converged in 11 iterations to DelEn= 9.93D-08 Conv= 1.00D-07 ErrA1= 4.32D-06 Conv= 1.00D-05
|
|
Largest amplitude= 3.47D-02
|
|
Time for triples= 10.22 seconds.
|
|
T4(CCSD)= -0.56793284D-02
|
|
T5(CCSD)= 0.40568291D-03
|
|
CCSD(T)= -0.76276119585D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 15:45:32 2019, MaxMem= 33554432 cpu: 13.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1) (A1) (B2) (A1) (B1)
|
|
Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1)
|
|
(B1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1)
|
|
(B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2)
|
|
(A1) (B1) (A1) (A2) (A1) (B2)
|
|
The electronic state is 1-A1.
|
|
Alpha occ. eigenvalues -- -20.57844 -1.35470 -0.71507 -0.58628 -0.50927
|
|
Alpha virt. eigenvalues -- 0.03529 0.05797 0.17399 0.19701 0.22241
|
|
Alpha virt. eigenvalues -- 0.23184 0.28896 0.33202 0.38589 0.40184
|
|
Alpha virt. eigenvalues -- 0.43191 0.53928 0.64716 0.65817 0.80756
|
|
Alpha virt. eigenvalues -- 0.93083 1.10227 1.11667 1.14841 1.30221
|
|
Alpha virt. eigenvalues -- 1.46442 1.48075 1.58305 2.00197 2.00666
|
|
Alpha virt. eigenvalues -- 2.10845 2.35723 2.47457 2.61908 2.71144
|
|
Alpha virt. eigenvalues -- 2.97219 3.67331 3.69019 3.70165 4.01626
|
|
Alpha virt. eigenvalues -- 4.30060
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
|
|
Eigenvalues -- -20.57844 -1.35470 -0.71507 -0.58628 -0.50927
|
|
1 1 O 1S 0.99719 -0.20880 0.00000 -0.06769 0.00000
|
|
2 2S 0.01629 0.44838 0.00000 0.15252 0.00000
|
|
3 3S -0.00723 0.37795 0.00000 0.31863 0.00000
|
|
4 4S -0.00448 0.05827 0.00000 0.07650 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.62870
|
|
6 5PY 0.00000 0.00000 0.49949 0.00000 0.00000
|
|
7 5PZ -0.00164 -0.07826 0.00000 0.54752 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.45032
|
|
9 6PY 0.00000 0.00000 0.19643 0.00000 0.00000
|
|
10 6PZ 0.00153 0.01813 0.00000 0.32286 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.06882
|
|
12 7PY 0.00000 0.00000 0.01932 0.00000 0.00000
|
|
13 7PZ 0.00067 -0.01141 0.00000 0.03860 0.00000
|
|
14 8D 0 0.00000 0.00289 0.00000 -0.01469 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01389
|
|
16 8D-1 0.00000 0.00000 -0.02860 0.00000 0.00000
|
|
17 8D+2 -0.00010 -0.00669 0.00000 0.00436 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00001 -0.00619 0.00000 -0.01575 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01936
|
|
21 9D-1 0.00000 0.00000 0.03050 0.00000 0.00000
|
|
22 9D+2 0.00027 0.01918 0.00000 -0.01120 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00034 0.20440 0.34801 -0.21290 0.00000
|
|
25 2S 0.00357 -0.02599 0.08082 -0.05870 0.00000
|
|
26 3S 0.00032 -0.00200 -0.00460 -0.00360 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.02601
|
|
28 4PY 0.00035 -0.03682 -0.02563 0.03096 0.00000
|
|
29 4PZ -0.00029 0.02248 0.03483 -0.00118 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.01596
|
|
31 5PY -0.00118 0.00495 -0.00372 0.00207 0.00000
|
|
32 5PZ 0.00102 -0.00808 0.00121 0.01331 0.00000
|
|
33 3 H 1S 0.00034 0.20440 -0.34801 -0.21290 0.00000
|
|
34 2S 0.00357 -0.02599 -0.08082 -0.05870 0.00000
|
|
35 3S 0.00032 -0.00200 0.00460 -0.00360 0.00000
|
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.02601
|
|
37 4PY -0.00035 0.03682 -0.02563 -0.03096 0.00000
|
|
38 4PZ -0.00029 0.02248 -0.03483 -0.00118 0.00000
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.01596
|
|
40 5PY 0.00118 -0.00495 -0.00372 -0.00207 0.00000
|
|
41 5PZ 0.00102 -0.00808 -0.00121 0.01331 0.00000
|
|
6 7 8 9 10
|
|
(A1)--V (B2)--V (A1)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 0.03529 0.05797 0.17399 0.19701 0.22241
|
|
1 1 O 1S -0.02786 0.00000 0.00739 0.00000 0.06018
|
|
2 2S 0.05299 0.00000 -0.08298 0.00000 -0.18337
|
|
3 3S 0.21979 0.00000 0.36428 0.00000 -0.00864
|
|
4 4S 1.55160 0.00000 4.10568 0.00000 2.79966
|
|
5 5PX 0.00000 0.00000 0.00000 -0.17470 0.00000
|
|
6 5PY 0.00000 -0.06672 0.00000 0.00000 0.00000
|
|
7 5PZ -0.06032 0.00000 0.17849 0.00000 0.05393
|
|
8 6PX 0.00000 0.00000 0.00000 -0.24841 0.00000
|
|
9 6PY 0.00000 -0.13780 0.00000 0.00000 0.00000
|
|
10 6PZ -0.13295 0.00000 0.00746 0.00000 -0.16941
|
|
11 7PX 0.00000 0.00000 0.00000 1.43879 0.00000
|
|
12 7PY 0.00000 -0.82390 0.00000 0.00000 0.00000
|
|
13 7PZ -0.21535 0.00000 -1.91825 0.00000 0.51521
|
|
14 8D 0 0.00261 0.00000 -0.01131 0.00000 0.00764
|
|
15 8D+1 0.00000 0.00000 0.00000 0.01713 0.00000
|
|
16 8D-1 0.00000 0.00103 0.00000 0.00000 0.00000
|
|
17 8D+2 -0.00012 0.00000 0.00309 0.00000 -0.00357
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00149 0.00000 0.03915 0.00000 -0.04228
|
|
20 9D+1 0.00000 0.00000 0.00000 -0.05816 0.00000
|
|
21 9D-1 0.00000 0.01891 0.00000 0.00000 0.00000
|
|
22 9D+2 -0.01032 0.00000 -0.04877 0.00000 -0.03077
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S -0.01921 -0.00070 -0.01321 0.00000 0.04292
|
|
25 2S -0.47499 0.54455 -1.76961 0.00000 -0.42495
|
|
26 3S -0.83498 2.96450 -0.62773 0.00000 -0.67168
|
|
27 4PX 0.00000 0.00000 0.00000 0.00923 0.00000
|
|
28 4PY -0.00456 0.00071 0.03376 0.00000 0.01929
|
|
29 4PZ 0.00230 -0.00419 -0.02394 0.00000 -0.01133
|
|
30 5PX 0.00000 0.00000 0.00000 -0.27984 0.00000
|
|
31 5PY 0.08210 -0.10245 0.32872 0.00000 0.42312
|
|
32 5PZ -0.07754 0.12871 -0.16086 0.00000 -0.48031
|
|
33 3 H 1S -0.01921 0.00070 -0.01321 0.00000 0.04292
|
|
34 2S -0.47499 -0.54455 -1.76961 0.00000 -0.42495
|
|
35 3S -0.83498 -2.96450 -0.62773 0.00000 -0.67168
|
|
36 4PX 0.00000 0.00000 0.00000 0.00923 0.00000
|
|
37 4PY 0.00456 0.00071 -0.03376 0.00000 -0.01929
|
|
38 4PZ 0.00230 0.00419 -0.02394 0.00000 -0.01133
|
|
39 5PX 0.00000 0.00000 0.00000 -0.27984 0.00000
|
|
40 5PY -0.08210 -0.10245 -0.32872 0.00000 -0.42312
|
|
41 5PZ -0.07754 -0.12871 -0.16086 0.00000 -0.48031
|
|
11 12 13 14 15
|
|
(B2)--V (B2)--V (A1)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 0.23184 0.28896 0.33202 0.38589 0.40184
|
|
1 1 O 1S 0.00000 0.00000 -0.00931 0.00000 0.00622
|
|
2 2S 0.00000 0.00000 -0.00744 0.00000 -0.01560
|
|
3 3S 0.00000 0.00000 0.22352 0.00000 -0.01594
|
|
4 4S 0.00000 0.00000 4.33530 0.00000 4.41538
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY -0.16826 -0.22477 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.09033 0.00000 -0.18865
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.25640 -0.27120 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 -0.23659 0.00000 -0.77439
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 3.09490 -0.89277 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 -0.59850 0.00000 -1.82506
|
|
14 8D 0 0.00000 0.00000 0.02487 0.00000 -0.01956
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00898 -0.01593 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.02498 0.00000 -0.00992
|
|
18 8D-2 0.00000 0.00000 0.00000 0.03917 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.08581 0.00000 0.10435
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 -0.09980 0.06971 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 -0.10359 0.00000 0.01976
|
|
23 9D-2 0.00000 0.00000 0.00000 -0.12905 0.00000
|
|
24 2 H 1S -0.07879 0.12922 -0.11111 0.00000 -0.06257
|
|
25 2S -2.65822 0.96431 -2.34587 0.00000 -2.34775
|
|
26 3S -2.69318 -0.31210 -0.25318 0.00000 -0.28808
|
|
27 4PX 0.00000 0.00000 0.00000 0.00202 0.00000
|
|
28 4PY 0.03834 -0.01343 0.00945 0.00000 0.04879
|
|
29 4PZ -0.02237 -0.00019 -0.02919 0.00000 -0.00475
|
|
30 5PX 0.00000 0.00000 0.00000 1.14052 0.00000
|
|
31 5PY 0.59173 0.43307 -0.37798 0.00000 0.34743
|
|
32 5PZ -0.56090 -0.47804 -0.46888 0.00000 0.68693
|
|
33 3 H 1S 0.07879 -0.12922 -0.11111 0.00000 -0.06257
|
|
34 2S 2.65822 -0.96431 -2.34587 0.00000 -2.34775
|
|
35 3S 2.69318 0.31210 -0.25318 0.00000 -0.28808
|
|
36 4PX 0.00000 0.00000 0.00000 -0.00202 0.00000
|
|
37 4PY 0.03834 -0.01343 -0.00945 0.00000 -0.04879
|
|
38 4PZ 0.02237 0.00019 -0.02919 0.00000 -0.00475
|
|
39 5PX 0.00000 0.00000 0.00000 -1.14052 0.00000
|
|
40 5PY 0.59173 0.43307 0.37798 0.00000 -0.34743
|
|
41 5PZ 0.56090 0.47804 -0.46888 0.00000 0.68693
|
|
16 17 18 19 20
|
|
(B1)--V (B2)--V (A1)--V (B2)--V (B2)--V
|
|
Eigenvalues -- 0.43191 0.53928 0.64716 0.65817 0.80756
|
|
1 1 O 1S 0.00000 0.00000 -0.11773 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.03069 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 2.79325 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 5.84664 0.00000 0.00000
|
|
5 5PX -0.14977 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 -0.07950 0.00000 -0.27183 0.26268
|
|
7 5PZ 0.00000 0.00000 -0.20108 0.00000 0.00000
|
|
8 6PX -0.64930 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 -0.13197 0.00000 -1.79246 -0.39328
|
|
10 6PZ 0.00000 0.00000 -0.60936 0.00000 0.00000
|
|
11 7PX -1.15945 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 -1.91667 0.00000 -2.48327 -1.21704
|
|
13 7PZ 0.00000 0.00000 -0.69742 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00951 0.00000 0.00000
|
|
15 8D+1 -0.02360 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.01737 0.00000 0.02488 0.05723
|
|
17 8D+2 0.00000 0.00000 -0.00810 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.00339 0.00000 0.00000
|
|
20 9D+1 0.07309 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 -0.04092 0.00000 0.10601 0.70742
|
|
22 9D+2 0.00000 0.00000 0.04792 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 -0.03225 -0.15017 0.11705 -0.42374
|
|
25 2S 0.00000 -1.50280 -3.45368 8.42811 2.96040
|
|
26 3S 0.00000 0.75188 -0.55805 1.41367 0.20611
|
|
27 4PX 0.00148 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY 0.00000 -0.02272 -0.00719 -0.02486 -0.12800
|
|
29 4PZ 0.00000 -0.02372 -0.00187 0.04321 0.15989
|
|
30 5PX 1.19185 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 2.33447 1.32692 -3.19871 -0.50885
|
|
32 5PZ 0.00000 1.04420 -1.16776 1.69864 -0.04061
|
|
33 3 H 1S 0.00000 0.03225 -0.15017 -0.11705 0.42374
|
|
34 2S 0.00000 1.50280 -3.45368 -8.42811 -2.96040
|
|
35 3S 0.00000 -0.75188 -0.55805 -1.41367 -0.20611
|
|
36 4PX 0.00148 0.00000 0.00000 0.00000 0.00000
|
|
37 4PY 0.00000 -0.02272 0.00719 -0.02486 -0.12800
|
|
38 4PZ 0.00000 0.02372 -0.00187 -0.04321 -0.15989
|
|
39 5PX 1.19185 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY 0.00000 2.33447 -1.32692 -3.19871 -0.50885
|
|
41 5PZ 0.00000 -1.04420 -1.16776 -1.69864 0.04061
|
|
21 22 23 24 25
|
|
(A1)--V (B1)--V (A1)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 0.93083 1.10227 1.11667 1.14841 1.30221
|
|
1 1 O 1S 0.00318 0.00000 0.01539 0.00000 -0.00962
|
|
2 2S -0.19939 0.00000 -0.01857 0.00000 -0.21239
|
|
3 3S 1.06256 0.00000 -0.56180 0.00000 1.59228
|
|
4 4S 4.74335 0.00000 -0.89918 0.00000 3.24055
|
|
5 5PX 0.00000 -0.19058 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.08256 0.00000 -0.12863 0.00000 0.52998
|
|
8 6PX 0.00000 -0.03090 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.27325 0.00000 0.09116 0.00000 -1.14522
|
|
11 7PX 0.00000 -0.72641 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -1.23433 0.00000 -0.48158 0.00000 -0.71475
|
|
14 8D 0 0.00055 0.00000 -0.01782 0.00000 0.00714
|
|
15 8D+1 0.00000 -0.02103 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 -0.03796 0.00000 0.02013 0.00000 -0.09448
|
|
18 8D-2 0.00000 0.00000 0.00000 -0.01822 0.00000
|
|
19 9D 0 0.12001 0.00000 1.14198 0.00000 0.31706
|
|
20 9D+1 0.00000 1.12461 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 -0.74211 0.00000 0.08803 0.00000 0.79389
|
|
23 9D-2 0.00000 0.00000 0.00000 1.23453 0.00000
|
|
24 2 H 1S 0.49512 0.00000 -0.10201 0.00000 0.49147
|
|
25 2S -3.25673 0.00000 0.64838 0.00000 -2.43941
|
|
26 3S -0.20314 0.00000 0.05809 0.00000 -0.15202
|
|
27 4PX 0.00000 -0.01747 0.00000 0.03669 0.00000
|
|
28 4PY 0.18121 0.00000 -0.09133 0.00000 0.33217
|
|
29 4PZ -0.09183 0.00000 -0.00168 0.00000 -0.18644
|
|
30 5PX 0.00000 0.58296 0.00000 -0.73424 0.00000
|
|
31 5PY 0.16958 0.00000 0.07956 0.00000 0.65764
|
|
32 5PZ -0.30545 0.00000 0.66554 0.00000 -0.11590
|
|
33 3 H 1S 0.49512 0.00000 -0.10201 0.00000 0.49147
|
|
34 2S -3.25673 0.00000 0.64838 0.00000 -2.43941
|
|
35 3S -0.20314 0.00000 0.05809 0.00000 -0.15202
|
|
36 4PX 0.00000 -0.01747 0.00000 -0.03669 0.00000
|
|
37 4PY -0.18121 0.00000 0.09133 0.00000 -0.33217
|
|
38 4PZ -0.09183 0.00000 -0.00168 0.00000 -0.18644
|
|
39 5PX 0.00000 0.58296 0.00000 0.73424 0.00000
|
|
40 5PY -0.16958 0.00000 -0.07956 0.00000 -0.65764
|
|
41 5PZ -0.30545 0.00000 0.66554 0.00000 -0.11590
|
|
26 27 28 29 30
|
|
(B2)--V (B1)--V (A1)--V (B2)--V (A2)--V
|
|
Eigenvalues -- 1.46442 1.48075 1.58305 2.00197 2.00666
|
|
1 1 O 1S 0.00000 0.00000 0.05410 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.51484 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.27998 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -1.59986 0.00000 0.00000
|
|
5 5PX 0.00000 -0.98221 0.00000 0.00000 0.00000
|
|
6 5PY 0.59299 0.00000 0.00000 -0.27578 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.70574 0.00000 0.00000
|
|
8 6PX 0.00000 1.60423 0.00000 0.00000 0.00000
|
|
9 6PY -1.94683 0.00000 0.00000 0.79886 0.00000
|
|
10 6PZ 0.00000 0.00000 1.66158 0.00000 0.00000
|
|
11 7PX 0.00000 0.11220 0.00000 0.00000 0.00000
|
|
12 7PY -0.99915 0.00000 0.00000 1.00318 0.00000
|
|
13 7PZ 0.00000 0.00000 0.19547 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.00278 0.00000 0.00000
|
|
15 8D+1 0.00000 -0.00200 0.00000 0.00000 0.00000
|
|
16 8D-1 0.11257 0.00000 0.00000 0.06179 0.00000
|
|
17 8D+2 0.00000 0.00000 -0.04330 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.07437
|
|
19 9D 0 0.00000 0.00000 -0.14801 0.00000 0.00000
|
|
20 9D+1 0.00000 -0.39458 0.00000 0.00000 0.00000
|
|
21 9D-1 -0.76632 0.00000 0.00000 -0.64343 0.00000
|
|
22 9D+2 0.00000 0.00000 0.74625 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.85370
|
|
24 2 H 1S -0.34744 0.00000 0.86327 -0.45881 0.00000
|
|
25 2S 4.37299 0.00000 0.44677 -0.82841 0.00000
|
|
26 3S 0.22356 0.00000 0.15937 -0.45083 0.00000
|
|
27 4PX 0.00000 -0.00944 0.00000 0.00000 0.94382
|
|
28 4PY -0.27889 0.00000 0.07853 0.53013 0.00000
|
|
29 4PZ 0.30339 0.00000 0.06464 0.63049 0.00000
|
|
30 5PX 0.00000 -0.55468 0.00000 0.00000 -0.09234
|
|
31 5PY -1.23001 0.00000 -0.01889 -0.35077 0.00000
|
|
32 5PZ 1.04109 0.00000 -0.23555 -0.64272 0.00000
|
|
33 3 H 1S 0.34744 0.00000 0.86327 0.45881 0.00000
|
|
34 2S -4.37299 0.00000 0.44677 0.82841 0.00000
|
|
35 3S -0.22356 0.00000 0.15937 0.45083 0.00000
|
|
36 4PX 0.00000 -0.00944 0.00000 0.00000 -0.94382
|
|
37 4PY -0.27889 0.00000 -0.07853 0.53013 0.00000
|
|
38 4PZ -0.30339 0.00000 0.06464 -0.63049 0.00000
|
|
39 5PX 0.00000 -0.55468 0.00000 0.00000 0.09234
|
|
40 5PY -1.23001 0.00000 0.01889 -0.35077 0.00000
|
|
41 5PZ -1.04109 0.00000 -0.23555 0.64272 0.00000
|
|
31 32 33 34 35
|
|
(B1)--V (A1)--V (B2)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 2.10845 2.35723 2.47457 2.61908 2.71144
|
|
1 1 O 1S 0.00000 -0.01133 0.00000 0.01422 0.00000
|
|
2 2S 0.00000 -0.60654 0.00000 -1.66137 0.00000
|
|
3 3S 0.00000 1.62217 0.00000 2.14971 0.00000
|
|
4 4S 0.00000 1.20235 0.00000 1.48744 0.00000
|
|
5 5PX -0.01499 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.96331 0.00000 -0.11052
|
|
7 5PZ 0.00000 -0.05279 0.00000 0.55473 0.00000
|
|
8 6PX -0.77000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 -2.11406 0.00000 -3.67079
|
|
10 6PZ 0.00000 0.59892 0.00000 -0.48627 0.00000
|
|
11 7PX 0.16517 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 -0.52150 0.00000 -1.11239
|
|
13 7PZ 0.00000 -0.15931 0.00000 -0.09386 0.00000
|
|
14 8D 0 0.00000 0.07990 0.00000 -0.03845 0.00000
|
|
15 8D+1 -0.06334 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.03918 0.00000 -0.37140
|
|
17 8D+2 0.00000 0.05535 0.00000 -0.05626 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -1.27768 0.00000 0.13904 0.00000
|
|
20 9D+1 0.69878 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.71125 0.00000 1.93588
|
|
22 9D+2 0.00000 -0.70615 0.00000 0.12484 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 -0.02999 0.72202 0.09040 2.17118
|
|
25 2S 0.00000 -0.99533 2.82190 -1.07264 4.18991
|
|
26 3S 0.00000 -0.07378 0.38219 -0.15517 0.37259
|
|
27 4PX 0.99277 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY 0.00000 -0.62735 0.66523 -0.44503 -0.40063
|
|
29 4PZ 0.00000 -0.96839 -0.20964 0.54770 0.65628
|
|
30 5PX -0.08336 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 0.22719 -1.23993 0.58093 -1.22940
|
|
32 5PZ 0.00000 -0.38341 0.63249 -0.49221 0.58202
|
|
33 3 H 1S 0.00000 -0.02999 -0.72202 0.09040 -2.17118
|
|
34 2S 0.00000 -0.99533 -2.82190 -1.07264 -4.18991
|
|
35 3S 0.00000 -0.07378 -0.38219 -0.15517 -0.37259
|
|
36 4PX 0.99277 0.00000 0.00000 0.00000 0.00000
|
|
37 4PY 0.00000 0.62735 0.66523 0.44503 -0.40063
|
|
38 4PZ 0.00000 -0.96839 0.20964 0.54770 -0.65628
|
|
39 5PX -0.08336 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY 0.00000 -0.22719 -1.23993 -0.58093 -1.22940
|
|
41 5PZ 0.00000 -0.38341 -0.63249 -0.49221 -0.58202
|
|
36 37 38 39 40
|
|
(A1)--V (B1)--V (A1)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 2.97219 3.67331 3.69019 3.70165 4.01626
|
|
1 1 O 1S -0.11402 0.00000 -0.01152 0.00000 -0.08016
|
|
2 2S -1.39792 0.00000 -0.18328 0.00000 -0.53271
|
|
3 3S 5.67418 0.00000 0.63662 0.00000 3.43835
|
|
4 4S 4.23947 0.00000 0.26703 0.00000 1.51613
|
|
5 5PX 0.00000 -0.04613 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.26170 0.00000 -0.03198 0.00000 -0.31332
|
|
8 6PX 0.00000 0.15816 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -2.37551 0.00000 -0.11591 0.00000 -1.41089
|
|
11 7PX 0.00000 0.30395 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.79914 0.00000 0.22670 0.00000 -0.23034
|
|
14 8D 0 -0.11487 0.00000 1.19245 0.00000 0.09063
|
|
15 8D+1 0.00000 1.19341 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.36340 0.00000 0.13012 0.00000 -1.21305
|
|
18 8D-2 0.00000 0.00000 0.00000 1.20523 0.00000
|
|
19 9D 0 0.49830 0.00000 -0.61110 0.00000 0.14491
|
|
20 9D+1 0.00000 -0.66587 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 -0.85875 0.00000 -0.11783 0.00000 0.17446
|
|
23 9D-2 0.00000 0.00000 0.00000 -0.69037 0.00000
|
|
24 2 H 1S -1.71853 0.00000 -0.14105 0.00000 -1.25652
|
|
25 2S -3.08258 0.00000 -0.22135 0.00000 -1.23900
|
|
26 3S -0.23664 0.00000 -0.02008 0.00000 -0.08010
|
|
27 4PX 0.00000 0.10708 0.00000 -0.12829 0.00000
|
|
28 4PY 0.91395 0.00000 0.14086 0.00000 0.68572
|
|
29 4PZ -0.27347 0.00000 0.10182 0.00000 -0.46425
|
|
30 5PX 0.00000 -0.29504 0.00000 0.31957 0.00000
|
|
31 5PY 0.62451 0.00000 -0.03726 0.00000 0.40356
|
|
32 5PZ -0.49190 0.00000 -0.30731 0.00000 -0.18878
|
|
33 3 H 1S -1.71853 0.00000 -0.14105 0.00000 -1.25652
|
|
34 2S -3.08258 0.00000 -0.22135 0.00000 -1.23900
|
|
35 3S -0.23664 0.00000 -0.02008 0.00000 -0.08010
|
|
36 4PX 0.00000 0.10708 0.00000 0.12829 0.00000
|
|
37 4PY -0.91395 0.00000 -0.14086 0.00000 -0.68572
|
|
38 4PZ -0.27347 0.00000 0.10182 0.00000 -0.46425
|
|
39 5PX 0.00000 -0.29504 0.00000 -0.31957 0.00000
|
|
40 5PY -0.62451 0.00000 0.03726 0.00000 -0.40356
|
|
41 5PZ -0.49190 0.00000 -0.30731 0.00000 -0.18878
|
|
41
|
|
(B2)--V
|
|
Eigenvalues -- 4.30060
|
|
1 1 O 1S 0.00000
|
|
2 2S 0.00000
|
|
3 3S 0.00000
|
|
4 4S 0.00000
|
|
5 5PX 0.00000
|
|
6 5PY 0.31787
|
|
7 5PZ 0.00000
|
|
8 6PX 0.00000
|
|
9 6PY 2.36461
|
|
10 6PZ 0.00000
|
|
11 7PX 0.00000
|
|
12 7PY 0.51954
|
|
13 7PZ 0.00000
|
|
14 8D 0 0.00000
|
|
15 8D+1 0.00000
|
|
16 8D-1 -1.32852
|
|
17 8D+2 0.00000
|
|
18 8D-2 0.00000
|
|
19 9D 0 0.00000
|
|
20 9D+1 0.00000
|
|
21 9D-1 -0.29774
|
|
22 9D+2 0.00000
|
|
23 9D-2 0.00000
|
|
24 2 H 1S -1.50204
|
|
25 2S -2.35591
|
|
26 3S -0.13455
|
|
27 4PX 0.00000
|
|
28 4PY 0.65741
|
|
29 4PZ -0.56436
|
|
30 5PX 0.00000
|
|
31 5PY 0.66269
|
|
32 5PZ -0.55879
|
|
33 3 H 1S 1.50204
|
|
34 2S 2.35591
|
|
35 3S 0.13455
|
|
36 4PX 0.00000
|
|
37 4PY 0.65741
|
|
38 4PZ 0.56436
|
|
39 5PX 0.00000
|
|
40 5PY 0.66269
|
|
41 5PZ 0.55879
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.04258
|
|
2 2S -0.08770 0.22457
|
|
3 3S -0.10769 0.21794 0.24442
|
|
4 4S -0.02181 0.03772 0.04643 0.00927
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.39527
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.02236 0.04839 0.14489 0.03733 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.28312
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.02411 0.05739 0.10971 0.02575 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.04327
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00044 0.00078 0.00798 0.00229 0.00000
|
|
14 8D 0 0.00039 -0.00094 -0.00359 -0.00095 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00873
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00100 -0.00234 -0.00114 -0.00006 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00237 -0.00518 -0.00736 -0.00157 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01217
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 -0.00298 0.00690 0.00368 0.00026 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S -0.02793 0.05918 0.00941 -0.00438 0.00000
|
|
25 2S 0.01295 -0.02055 -0.02855 -0.00602 0.00000
|
|
26 3S 0.00098 -0.00144 -0.00191 -0.00039 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.01636
|
|
28 4PY 0.00594 -0.01178 -0.00405 0.00022 0.00000
|
|
29 4PZ -0.00490 0.00989 0.00812 0.00122 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.01003
|
|
31 5PY -0.00234 0.00251 0.00254 0.00045 0.00000
|
|
32 5PZ 0.00180 -0.00158 0.00118 0.00054 0.00000
|
|
33 3 H 1S -0.02793 0.05918 0.00941 -0.00438 0.00000
|
|
34 2S 0.01295 -0.02055 -0.02855 -0.00602 0.00000
|
|
35 3S 0.00098 -0.00144 -0.00191 -0.00039 0.00000
|
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.01636
|
|
37 4PY -0.00594 0.01178 0.00405 -0.00022 0.00000
|
|
38 4PZ -0.00490 0.00989 0.00812 0.00122 0.00000
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.01003
|
|
40 5PY 0.00234 -0.00251 -0.00254 -0.00045 0.00000
|
|
41 5PZ 0.00180 -0.00158 0.00118 0.00054 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.24949
|
|
7 5PZ 0.00000 0.30591
|
|
8 6PX 0.00000 0.00000 0.20279
|
|
9 6PY 0.09811 0.00000 0.00000 0.03858
|
|
10 6PZ 0.00000 0.17535 0.00000 0.00000 0.10457
|
|
11 7PX 0.00000 0.00000 0.03099 0.00000 0.00000
|
|
12 7PY 0.00965 0.00000 0.00000 0.00380 0.00000
|
|
13 7PZ 0.00000 0.02203 0.00000 0.00000 0.01226
|
|
14 8D 0 0.00000 -0.00827 0.00000 0.00000 -0.00469
|
|
15 8D+1 0.00000 0.00000 -0.00625 0.00000 0.00000
|
|
16 8D-1 -0.01429 0.00000 0.00000 -0.00562 0.00000
|
|
17 8D+2 0.00000 0.00291 0.00000 0.00000 0.00129
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.00814 0.00000 0.00000 -0.00520
|
|
20 9D+1 0.00000 0.00000 -0.00872 0.00000 0.00000
|
|
21 9D-1 0.01523 0.00000 0.00000 0.00599 0.00000
|
|
22 9D+2 0.00000 -0.00763 0.00000 0.00000 -0.00327
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.17383 -0.13257 0.00000 0.06836 -0.06503
|
|
25 2S 0.04037 -0.03011 0.00000 0.01587 -0.01942
|
|
26 3S -0.00230 -0.00182 0.00000 -0.00090 -0.00120
|
|
27 4PX 0.00000 0.00000 0.01171 0.00000 0.00000
|
|
28 4PY -0.01280 0.01983 0.00000 -0.00503 0.00933
|
|
29 4PZ 0.01740 -0.00241 0.00000 0.00684 0.00002
|
|
30 5PX 0.00000 0.00000 0.00719 0.00000 0.00000
|
|
31 5PY -0.00186 0.00075 0.00000 -0.00073 0.00076
|
|
32 5PZ 0.00061 0.00792 0.00000 0.00024 0.00415
|
|
33 3 H 1S -0.17383 -0.13257 0.00000 -0.06836 -0.06503
|
|
34 2S -0.04037 -0.03011 0.00000 -0.01587 -0.01942
|
|
35 3S 0.00230 -0.00182 0.00000 0.00090 -0.00120
|
|
36 4PX 0.00000 0.00000 0.01171 0.00000 0.00000
|
|
37 4PY -0.01280 -0.01983 0.00000 -0.00503 -0.00933
|
|
38 4PZ -0.01740 -0.00241 0.00000 -0.00684 0.00002
|
|
39 5PX 0.00000 0.00000 0.00719 0.00000 0.00000
|
|
40 5PY -0.00186 -0.00075 0.00000 -0.00073 -0.00076
|
|
41 5PZ -0.00061 0.00792 0.00000 -0.00024 0.00415
|
|
11 12 13 14 15
|
|
11 7PX 0.00474
|
|
12 7PY 0.00000 0.00037
|
|
13 7PZ 0.00000 0.00000 0.00162
|
|
14 8D 0 0.00000 0.00000 -0.00060 0.00022
|
|
15 8D+1 -0.00096 0.00000 0.00000 0.00000 0.00019
|
|
16 8D-1 0.00000 -0.00055 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00024 -0.00008 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.00054 0.00021 0.00000
|
|
20 9D+1 -0.00133 0.00000 0.00000 0.00000 0.00027
|
|
21 9D-1 0.00000 0.00059 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 -0.00065 0.00022 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 0.00672 -0.01055 0.00372 0.00000
|
|
25 2S 0.00000 0.00156 -0.00197 0.00079 0.00000
|
|
26 3S 0.00000 -0.00009 -0.00012 0.00005 0.00000
|
|
27 4PX 0.00179 0.00000 0.00000 0.00000 -0.00036
|
|
28 4PY 0.00000 -0.00050 0.00162 -0.00056 0.00000
|
|
29 4PZ 0.00000 0.00067 -0.00030 0.00008 0.00000
|
|
30 5PX 0.00110 0.00000 0.00000 0.00000 -0.00022
|
|
31 5PY 0.00000 -0.00007 0.00002 -0.00002 0.00000
|
|
32 5PZ 0.00000 0.00002 0.00061 -0.00022 0.00000
|
|
33 3 H 1S 0.00000 -0.00672 -0.01055 0.00372 0.00000
|
|
34 2S 0.00000 -0.00156 -0.00197 0.00079 0.00000
|
|
35 3S 0.00000 0.00009 -0.00012 0.00005 0.00000
|
|
36 4PX 0.00179 0.00000 0.00000 0.00000 -0.00036
|
|
37 4PY 0.00000 -0.00050 -0.00162 0.00056 0.00000
|
|
38 4PZ 0.00000 -0.00067 -0.00030 0.00008 0.00000
|
|
39 5PX 0.00110 0.00000 0.00000 0.00000 -0.00022
|
|
40 5PY 0.00000 -0.00007 -0.00002 0.00002 0.00000
|
|
41 5PZ 0.00000 -0.00002 0.00061 -0.00022 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00082
|
|
17 8D+2 0.00000 0.00006
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.00003 0.00000 0.00029
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00037
|
|
21 9D-1 -0.00087 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 -0.00018 0.00000 0.00006 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S -0.00995 -0.00230 0.00000 0.00209 0.00000
|
|
25 2S -0.00231 -0.00008 0.00000 0.00109 0.00000
|
|
26 3S 0.00013 0.00000 0.00000 0.00007 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 -0.00050
|
|
28 4PY 0.00073 0.00038 0.00000 -0.00026 0.00000
|
|
29 4PZ -0.00100 -0.00016 0.00000 -0.00012 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00031
|
|
31 5PY 0.00011 -0.00002 0.00000 -0.00006 0.00000
|
|
32 5PZ -0.00003 0.00011 0.00000 -0.00016 0.00000
|
|
33 3 H 1S 0.00995 -0.00230 0.00000 0.00209 0.00000
|
|
34 2S 0.00231 -0.00008 0.00000 0.00109 0.00000
|
|
35 3S -0.00013 0.00000 0.00000 0.00007 0.00000
|
|
36 4PX 0.00000 0.00000 0.00000 0.00000 -0.00050
|
|
37 4PY 0.00073 -0.00038 0.00000 0.00026 0.00000
|
|
38 4PZ 0.00100 -0.00016 0.00000 -0.00012 0.00000
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 -0.00031
|
|
40 5PY 0.00011 0.00002 0.00000 0.00006 0.00000
|
|
41 5PZ 0.00003 0.00011 0.00000 -0.00016 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00093
|
|
22 9D+2 0.00000 0.00049
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.01061 0.00631 0.00000 0.20822
|
|
25 2S 0.00246 0.00016 0.00000 0.03531 0.01066
|
|
26 3S -0.00014 0.00000 0.00000 -0.00124 -0.00011
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY -0.00078 -0.00105 0.00000 -0.02304 -0.00293
|
|
29 4PZ 0.00106 0.00044 0.00000 0.01697 0.00230
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY -0.00011 0.00007 0.00000 -0.00073 -0.00056
|
|
32 5PZ 0.00004 -0.00030 0.00000 -0.00406 -0.00047
|
|
33 3 H 1S -0.01061 0.00631 0.00000 -0.03401 -0.02094
|
|
34 2S -0.00246 0.00016 0.00000 -0.02094 -0.00240
|
|
35 3S 0.00014 0.00000 0.00000 0.00196 0.00064
|
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 4PY -0.00078 0.00105 0.00000 0.00520 -0.00121
|
|
38 4PZ -0.00106 0.00044 0.00000 -0.00728 -0.00333
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY -0.00011 -0.00007 0.00000 -0.00187 -0.00005
|
|
41 5PZ -0.00004 -0.00030 0.00000 -0.00491 -0.00067
|
|
26 27 28 29 30
|
|
26 3S 0.00004
|
|
27 4PX 0.00000 0.00068
|
|
28 4PY 0.00008 0.00000 0.00297
|
|
29 4PZ -0.00020 0.00000 -0.00176 0.00172
|
|
30 5PX 0.00000 0.00042 0.00000 0.00000 0.00025
|
|
31 5PY 0.00000 0.00000 -0.00002 -0.00002 0.00000
|
|
32 5PZ -0.00004 0.00000 0.00068 -0.00016 0.00000
|
|
33 3 H 1S 0.00196 0.00000 -0.00520 -0.00728 0.00000
|
|
34 2S 0.00064 0.00000 0.00121 -0.00333 0.00000
|
|
35 3S 0.00000 0.00000 -0.00016 0.00012 0.00000
|
|
36 4PX 0.00000 0.00068 0.00000 0.00000 0.00042
|
|
37 4PY 0.00016 0.00000 -0.00166 -0.00003 0.00000
|
|
38 4PZ 0.00012 0.00000 0.00003 -0.00071 0.00000
|
|
39 5PX 0.00000 0.00042 0.00000 0.00000 0.00025
|
|
40 5PY 0.00003 0.00000 0.00021 -0.00024 0.00000
|
|
41 5PZ -0.00003 0.00000 0.00074 -0.00024 0.00000
|
|
31 32 33 34 35
|
|
31 5PY 0.00004
|
|
32 5PZ -0.00002 0.00024
|
|
33 3 H 1S 0.00187 -0.00491 0.20822
|
|
34 2S 0.00005 -0.00067 0.03531 0.01066
|
|
35 3S -0.00003 -0.00003 -0.00124 -0.00011 0.00004
|
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 4PY 0.00021 -0.00074 0.02304 0.00293 -0.00008
|
|
38 4PZ 0.00024 -0.00024 0.01697 0.00230 -0.00020
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY -0.00002 0.00001 0.00073 0.00056 0.00000
|
|
41 5PZ -0.00001 0.00024 -0.00406 -0.00047 -0.00004
|
|
36 37 38 39 40
|
|
36 4PX 0.00068
|
|
37 4PY 0.00000 0.00297
|
|
38 4PZ 0.00000 0.00176 0.00172
|
|
39 5PX 0.00042 0.00000 0.00000 0.00025
|
|
40 5PY 0.00000 -0.00002 0.00002 0.00000 0.00004
|
|
41 5PZ 0.00000 -0.00068 -0.00016 0.00000 0.00002
|
|
41
|
|
41 5PZ 0.00024
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.04258
|
|
2 2S -0.08770 0.22457
|
|
3 3S -0.10769 0.21794 0.24442
|
|
4 4S -0.02181 0.03772 0.04643 0.00927
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.39527
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.02236 0.04839 0.14489 0.03733 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.28312
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.02411 0.05739 0.10971 0.02575 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.04327
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00044 0.00078 0.00798 0.00229 0.00000
|
|
14 8D 0 0.00039 -0.00094 -0.00359 -0.00095 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00873
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00100 -0.00234 -0.00114 -0.00006 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00237 -0.00518 -0.00736 -0.00157 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01217
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 -0.00298 0.00690 0.00368 0.00026 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S -0.02793 0.05918 0.00941 -0.00438 0.00000
|
|
25 2S 0.01295 -0.02055 -0.02855 -0.00602 0.00000
|
|
26 3S 0.00098 -0.00144 -0.00191 -0.00039 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.01636
|
|
28 4PY 0.00594 -0.01178 -0.00405 0.00022 0.00000
|
|
29 4PZ -0.00490 0.00989 0.00812 0.00122 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.01003
|
|
31 5PY -0.00234 0.00251 0.00254 0.00045 0.00000
|
|
32 5PZ 0.00180 -0.00158 0.00118 0.00054 0.00000
|
|
33 3 H 1S -0.02793 0.05918 0.00941 -0.00438 0.00000
|
|
34 2S 0.01295 -0.02055 -0.02855 -0.00602 0.00000
|
|
35 3S 0.00098 -0.00144 -0.00191 -0.00039 0.00000
|
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.01636
|
|
37 4PY -0.00594 0.01178 0.00405 -0.00022 0.00000
|
|
38 4PZ -0.00490 0.00989 0.00812 0.00122 0.00000
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.01003
|
|
40 5PY 0.00234 -0.00251 -0.00254 -0.00045 0.00000
|
|
41 5PZ 0.00180 -0.00158 0.00118 0.00054 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.24949
|
|
7 5PZ 0.00000 0.30591
|
|
8 6PX 0.00000 0.00000 0.20279
|
|
9 6PY 0.09811 0.00000 0.00000 0.03858
|
|
10 6PZ 0.00000 0.17535 0.00000 0.00000 0.10457
|
|
11 7PX 0.00000 0.00000 0.03099 0.00000 0.00000
|
|
12 7PY 0.00965 0.00000 0.00000 0.00380 0.00000
|
|
13 7PZ 0.00000 0.02203 0.00000 0.00000 0.01226
|
|
14 8D 0 0.00000 -0.00827 0.00000 0.00000 -0.00469
|
|
15 8D+1 0.00000 0.00000 -0.00625 0.00000 0.00000
|
|
16 8D-1 -0.01429 0.00000 0.00000 -0.00562 0.00000
|
|
17 8D+2 0.00000 0.00291 0.00000 0.00000 0.00129
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.00814 0.00000 0.00000 -0.00520
|
|
20 9D+1 0.00000 0.00000 -0.00872 0.00000 0.00000
|
|
21 9D-1 0.01523 0.00000 0.00000 0.00599 0.00000
|
|
22 9D+2 0.00000 -0.00763 0.00000 0.00000 -0.00327
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.17383 -0.13257 0.00000 0.06836 -0.06503
|
|
25 2S 0.04037 -0.03011 0.00000 0.01587 -0.01942
|
|
26 3S -0.00230 -0.00182 0.00000 -0.00090 -0.00120
|
|
27 4PX 0.00000 0.00000 0.01171 0.00000 0.00000
|
|
28 4PY -0.01280 0.01983 0.00000 -0.00503 0.00933
|
|
29 4PZ 0.01740 -0.00241 0.00000 0.00684 0.00002
|
|
30 5PX 0.00000 0.00000 0.00719 0.00000 0.00000
|
|
31 5PY -0.00186 0.00075 0.00000 -0.00073 0.00076
|
|
32 5PZ 0.00061 0.00792 0.00000 0.00024 0.00415
|
|
33 3 H 1S -0.17383 -0.13257 0.00000 -0.06836 -0.06503
|
|
34 2S -0.04037 -0.03011 0.00000 -0.01587 -0.01942
|
|
35 3S 0.00230 -0.00182 0.00000 0.00090 -0.00120
|
|
36 4PX 0.00000 0.00000 0.01171 0.00000 0.00000
|
|
37 4PY -0.01280 -0.01983 0.00000 -0.00503 -0.00933
|
|
38 4PZ -0.01740 -0.00241 0.00000 -0.00684 0.00002
|
|
39 5PX 0.00000 0.00000 0.00719 0.00000 0.00000
|
|
40 5PY -0.00186 -0.00075 0.00000 -0.00073 -0.00076
|
|
41 5PZ -0.00061 0.00792 0.00000 -0.00024 0.00415
|
|
11 12 13 14 15
|
|
11 7PX 0.00474
|
|
12 7PY 0.00000 0.00037
|
|
13 7PZ 0.00000 0.00000 0.00162
|
|
14 8D 0 0.00000 0.00000 -0.00060 0.00022
|
|
15 8D+1 -0.00096 0.00000 0.00000 0.00000 0.00019
|
|
16 8D-1 0.00000 -0.00055 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00024 -0.00008 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.00054 0.00021 0.00000
|
|
20 9D+1 -0.00133 0.00000 0.00000 0.00000 0.00027
|
|
21 9D-1 0.00000 0.00059 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 -0.00065 0.00022 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 0.00672 -0.01055 0.00372 0.00000
|
|
25 2S 0.00000 0.00156 -0.00197 0.00079 0.00000
|
|
26 3S 0.00000 -0.00009 -0.00012 0.00005 0.00000
|
|
27 4PX 0.00179 0.00000 0.00000 0.00000 -0.00036
|
|
28 4PY 0.00000 -0.00050 0.00162 -0.00056 0.00000
|
|
29 4PZ 0.00000 0.00067 -0.00030 0.00008 0.00000
|
|
30 5PX 0.00110 0.00000 0.00000 0.00000 -0.00022
|
|
31 5PY 0.00000 -0.00007 0.00002 -0.00002 0.00000
|
|
32 5PZ 0.00000 0.00002 0.00061 -0.00022 0.00000
|
|
33 3 H 1S 0.00000 -0.00672 -0.01055 0.00372 0.00000
|
|
34 2S 0.00000 -0.00156 -0.00197 0.00079 0.00000
|
|
35 3S 0.00000 0.00009 -0.00012 0.00005 0.00000
|
|
36 4PX 0.00179 0.00000 0.00000 0.00000 -0.00036
|
|
37 4PY 0.00000 -0.00050 -0.00162 0.00056 0.00000
|
|
38 4PZ 0.00000 -0.00067 -0.00030 0.00008 0.00000
|
|
39 5PX 0.00110 0.00000 0.00000 0.00000 -0.00022
|
|
40 5PY 0.00000 -0.00007 -0.00002 0.00002 0.00000
|
|
41 5PZ 0.00000 -0.00002 0.00061 -0.00022 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00082
|
|
17 8D+2 0.00000 0.00006
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.00003 0.00000 0.00029
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00037
|
|
21 9D-1 -0.00087 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 -0.00018 0.00000 0.00006 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S -0.00995 -0.00230 0.00000 0.00209 0.00000
|
|
25 2S -0.00231 -0.00008 0.00000 0.00109 0.00000
|
|
26 3S 0.00013 0.00000 0.00000 0.00007 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 -0.00050
|
|
28 4PY 0.00073 0.00038 0.00000 -0.00026 0.00000
|
|
29 4PZ -0.00100 -0.00016 0.00000 -0.00012 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00031
|
|
31 5PY 0.00011 -0.00002 0.00000 -0.00006 0.00000
|
|
32 5PZ -0.00003 0.00011 0.00000 -0.00016 0.00000
|
|
33 3 H 1S 0.00995 -0.00230 0.00000 0.00209 0.00000
|
|
34 2S 0.00231 -0.00008 0.00000 0.00109 0.00000
|
|
35 3S -0.00013 0.00000 0.00000 0.00007 0.00000
|
|
36 4PX 0.00000 0.00000 0.00000 0.00000 -0.00050
|
|
37 4PY 0.00073 -0.00038 0.00000 0.00026 0.00000
|
|
38 4PZ 0.00100 -0.00016 0.00000 -0.00012 0.00000
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 -0.00031
|
|
40 5PY 0.00011 0.00002 0.00000 0.00006 0.00000
|
|
41 5PZ 0.00003 0.00011 0.00000 -0.00016 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00093
|
|
22 9D+2 0.00000 0.00049
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.01061 0.00631 0.00000 0.20822
|
|
25 2S 0.00246 0.00016 0.00000 0.03531 0.01066
|
|
26 3S -0.00014 0.00000 0.00000 -0.00124 -0.00011
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY -0.00078 -0.00105 0.00000 -0.02304 -0.00293
|
|
29 4PZ 0.00106 0.00044 0.00000 0.01697 0.00230
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY -0.00011 0.00007 0.00000 -0.00073 -0.00056
|
|
32 5PZ 0.00004 -0.00030 0.00000 -0.00406 -0.00047
|
|
33 3 H 1S -0.01061 0.00631 0.00000 -0.03401 -0.02094
|
|
34 2S -0.00246 0.00016 0.00000 -0.02094 -0.00240
|
|
35 3S 0.00014 0.00000 0.00000 0.00196 0.00064
|
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 4PY -0.00078 0.00105 0.00000 0.00520 -0.00121
|
|
38 4PZ -0.00106 0.00044 0.00000 -0.00728 -0.00333
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY -0.00011 -0.00007 0.00000 -0.00187 -0.00005
|
|
41 5PZ -0.00004 -0.00030 0.00000 -0.00491 -0.00067
|
|
26 27 28 29 30
|
|
26 3S 0.00004
|
|
27 4PX 0.00000 0.00068
|
|
28 4PY 0.00008 0.00000 0.00297
|
|
29 4PZ -0.00020 0.00000 -0.00176 0.00172
|
|
30 5PX 0.00000 0.00042 0.00000 0.00000 0.00025
|
|
31 5PY 0.00000 0.00000 -0.00002 -0.00002 0.00000
|
|
32 5PZ -0.00004 0.00000 0.00068 -0.00016 0.00000
|
|
33 3 H 1S 0.00196 0.00000 -0.00520 -0.00728 0.00000
|
|
34 2S 0.00064 0.00000 0.00121 -0.00333 0.00000
|
|
35 3S 0.00000 0.00000 -0.00016 0.00012 0.00000
|
|
36 4PX 0.00000 0.00068 0.00000 0.00000 0.00042
|
|
37 4PY 0.00016 0.00000 -0.00166 -0.00003 0.00000
|
|
38 4PZ 0.00012 0.00000 0.00003 -0.00071 0.00000
|
|
39 5PX 0.00000 0.00042 0.00000 0.00000 0.00025
|
|
40 5PY 0.00003 0.00000 0.00021 -0.00024 0.00000
|
|
41 5PZ -0.00003 0.00000 0.00074 -0.00024 0.00000
|
|
31 32 33 34 35
|
|
31 5PY 0.00004
|
|
32 5PZ -0.00002 0.00024
|
|
33 3 H 1S 0.00187 -0.00491 0.20822
|
|
34 2S 0.00005 -0.00067 0.03531 0.01066
|
|
35 3S -0.00003 -0.00003 -0.00124 -0.00011 0.00004
|
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 4PY 0.00021 -0.00074 0.02304 0.00293 -0.00008
|
|
38 4PZ 0.00024 -0.00024 0.01697 0.00230 -0.00020
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY -0.00002 0.00001 0.00073 0.00056 0.00000
|
|
41 5PZ -0.00001 0.00024 -0.00406 -0.00047 -0.00004
|
|
36 37 38 39 40
|
|
36 4PX 0.00068
|
|
37 4PY 0.00000 0.00297
|
|
38 4PZ 0.00000 0.00176 0.00172
|
|
39 5PX 0.00042 0.00000 0.00000 0.00025
|
|
40 5PY 0.00000 -0.00002 0.00002 0.00000 0.00004
|
|
41 5PZ 0.00000 -0.00068 -0.00016 0.00000 0.00002
|
|
41
|
|
41 5PZ 0.00024
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 O 1S 2.08515
|
|
2 2S -0.03950 0.44914
|
|
3 3S -0.03959 0.34532 0.48885
|
|
4 4S -0.00305 0.02927 0.06775 0.01853
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.79054
|
|
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 0.28384
|
|
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 0.01131
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S -0.00275 0.03503 0.00930 -0.00385 0.00000
|
|
25 2S 0.00168 -0.01454 -0.03690 -0.00992 0.00000
|
|
26 3S 0.00006 -0.00052 -0.00150 -0.00062 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00632
|
|
28 4PY -0.00096 0.00830 0.00249 -0.00004 0.00000
|
|
29 4PZ -0.00062 0.00547 0.00392 0.00017 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00369
|
|
31 5PY 0.00033 -0.00172 -0.00243 -0.00028 0.00000
|
|
32 5PZ 0.00020 -0.00085 0.00089 0.00026 0.00000
|
|
33 3 H 1S -0.00275 0.03503 0.00930 -0.00385 0.00000
|
|
34 2S 0.00168 -0.01454 -0.03690 -0.00992 0.00000
|
|
35 3S 0.00006 -0.00052 -0.00150 -0.00062 0.00000
|
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00632
|
|
37 4PY -0.00096 0.00830 0.00249 -0.00004 0.00000
|
|
38 4PZ -0.00062 0.00547 0.00392 0.00017 0.00000
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00369
|
|
40 5PY 0.00033 -0.00172 -0.00243 -0.00028 0.00000
|
|
41 5PZ 0.00020 -0.00085 0.00089 0.00026 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.49898
|
|
7 5PZ 0.00000 0.61182
|
|
8 6PX 0.00000 0.00000 0.40558
|
|
9 6PY 0.09836 0.00000 0.00000 0.07717
|
|
10 6PZ 0.00000 0.17580 0.00000 0.00000 0.20913
|
|
11 7PX 0.00000 0.00000 0.03538 0.00000 0.00000
|
|
12 7PY 0.00252 0.00000 0.00000 0.00433 0.00000
|
|
13 7PZ 0.00000 0.00576 0.00000 0.00000 0.01399
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.07654 0.04584 0.00000 0.06686 0.04995
|
|
25 2S 0.00675 0.00395 0.00000 0.00980 0.00942
|
|
26 3S -0.00005 0.00003 0.00000 -0.00011 0.00012
|
|
27 4PX 0.00000 0.00000 0.00912 0.00000 0.00000
|
|
28 4PY 0.00413 0.01104 0.00000 -0.00072 0.00466
|
|
29 4PZ 0.00968 0.00012 0.00000 0.00341 0.00001
|
|
30 5PX 0.00000 0.00000 0.00920 0.00000 0.00000
|
|
31 5PY -0.00033 0.00011 0.00000 -0.00058 0.00029
|
|
32 5PZ 0.00009 0.00199 0.00000 0.00009 0.00407
|
|
33 3 H 1S 0.07654 0.04584 0.00000 0.06686 0.04995
|
|
34 2S 0.00675 0.00395 0.00000 0.00980 0.00942
|
|
35 3S -0.00005 0.00003 0.00000 -0.00011 0.00012
|
|
36 4PX 0.00000 0.00000 0.00912 0.00000 0.00000
|
|
37 4PY 0.00413 0.01104 0.00000 -0.00072 0.00466
|
|
38 4PZ 0.00968 0.00012 0.00000 0.00341 0.00001
|
|
39 5PX 0.00000 0.00000 0.00920 0.00000 0.00000
|
|
40 5PY -0.00033 0.00011 0.00000 -0.00058 0.00029
|
|
41 5PZ 0.00009 0.00199 0.00000 0.00009 0.00407
|
|
11 12 13 14 15
|
|
11 7PX 0.00947
|
|
12 7PY 0.00000 0.00075
|
|
13 7PZ 0.00000 0.00000 0.00324
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00045
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00039
|
|
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 0.00022 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00028
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 0.00369 0.00454 0.00012 0.00000
|
|
25 2S 0.00000 0.00122 0.00120 0.00000 0.00000
|
|
26 3S 0.00000 -0.00003 0.00003 0.00000 0.00000
|
|
27 4PX 0.00069 0.00000 0.00000 0.00000 0.00014
|
|
28 4PY 0.00000 -0.00014 0.00012 0.00020 0.00000
|
|
29 4PZ 0.00000 0.00005 -0.00010 -0.00003 0.00000
|
|
30 5PX 0.00161 0.00000 0.00000 0.00000 0.00002
|
|
31 5PY 0.00000 -0.00009 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00001 0.00079 0.00003 0.00000
|
|
33 3 H 1S 0.00000 0.00369 0.00454 0.00012 0.00000
|
|
34 2S 0.00000 0.00122 0.00120 0.00000 0.00000
|
|
35 3S 0.00000 -0.00003 0.00003 0.00000 0.00000
|
|
36 4PX 0.00069 0.00000 0.00000 0.00000 0.00014
|
|
37 4PY 0.00000 -0.00014 0.00012 0.00020 0.00000
|
|
38 4PZ 0.00000 0.00005 -0.00010 -0.00003 0.00000
|
|
39 5PX 0.00161 0.00000 0.00000 0.00000 0.00002
|
|
40 5PY 0.00000 -0.00009 0.00000 0.00000 0.00000
|
|
41 5PZ 0.00000 0.00001 0.00079 0.00003 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00164
|
|
17 8D+2 0.00000 0.00013
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00057
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00075
|
|
21 9D-1 -0.00090 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 -0.00018 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00385 0.00057 0.00000 0.00014 0.00000
|
|
25 2S 0.00009 0.00000 0.00000 0.00002 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00035
|
|
28 4PY 0.00024 -0.00001 0.00000 0.00015 0.00000
|
|
29 4PZ 0.00007 0.00006 0.00000 0.00009 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00014
|
|
31 5PY -0.00001 0.00000 0.00000 0.00002 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00008 0.00000
|
|
33 3 H 1S 0.00385 0.00057 0.00000 0.00014 0.00000
|
|
34 2S 0.00009 0.00000 0.00000 0.00002 0.00000
|
|
35 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00035
|
|
37 4PY 0.00024 -0.00001 0.00000 0.00015 0.00000
|
|
38 4PZ 0.00007 0.00006 0.00000 0.00009 0.00000
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00014
|
|
40 5PY -0.00001 0.00000 0.00000 0.00002 0.00000
|
|
41 5PZ 0.00000 0.00000 0.00000 0.00008 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00186
|
|
22 9D+2 0.00000 0.00099
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 H 1S -0.00822 -0.00311 0.00000 0.41644
|
|
25 2S -0.00047 -0.00002 0.00000 0.04837 0.02133
|
|
26 3S 0.00000 0.00000 0.00000 -0.00075 -0.00015
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY 0.00004 0.00050 0.00000 0.00000 0.00000
|
|
29 4PZ 0.00040 -0.00014 0.00000 0.00000 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00003 -0.00003 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00002 0.00003 0.00000 0.00000 0.00000
|
|
33 3 H 1S -0.00822 -0.00311 0.00000 -0.00825 -0.01289
|
|
34 2S -0.00047 -0.00002 0.00000 -0.01289 -0.00291
|
|
35 3S 0.00000 0.00000 0.00000 0.00095 0.00074
|
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 4PY 0.00004 0.00050 0.00000 0.00166 -0.00042
|
|
38 4PZ 0.00040 -0.00014 0.00000 0.00000 0.00000
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY 0.00003 -0.00003 0.00000 -0.00185 -0.00005
|
|
41 5PZ 0.00002 0.00003 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 3S 0.00008
|
|
27 4PX 0.00000 0.00135
|
|
28 4PY 0.00000 0.00000 0.00594
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00344
|
|
30 5PX 0.00000 0.00039 0.00000 0.00000 0.00051
|
|
31 5PY 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 -0.00015 0.00000
|
|
33 3 H 1S 0.00095 0.00000 0.00166 0.00000 0.00000
|
|
34 2S 0.00074 0.00000 -0.00042 0.00000 0.00000
|
|
35 3S -0.00001 0.00000 0.00001 0.00000 0.00000
|
|
36 4PX 0.00000 0.00007 0.00000 0.00000 0.00015
|
|
37 4PY 0.00001 0.00000 0.00084 0.00000 0.00000
|
|
38 4PZ 0.00000 0.00000 0.00000 -0.00007 0.00000
|
|
39 5PX 0.00000 0.00015 0.00000 0.00000 0.00029
|
|
40 5PY 0.00001 0.00000 -0.00007 0.00000 0.00000
|
|
41 5PZ 0.00000 0.00000 0.00000 -0.00009 0.00000
|
|
31 32 33 34 35
|
|
31 5PY 0.00009
|
|
32 5PZ 0.00000 0.00049
|
|
33 3 H 1S -0.00185 0.00000 0.41644
|
|
34 2S -0.00005 0.00000 0.04837 0.02133
|
|
35 3S 0.00001 0.00000 -0.00075 -0.00015 0.00008
|
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 4PY -0.00007 0.00000 0.00000 0.00000 0.00000
|
|
38 4PZ 0.00000 -0.00009 0.00000 0.00000 0.00000
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 5PZ 0.00000 0.00027 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 4PX 0.00135
|
|
37 4PY 0.00000 0.00594
|
|
38 4PZ 0.00000 0.00000 0.00344
|
|
39 5PX 0.00039 0.00000 0.00000 0.00051
|
|
40 5PY 0.00000 -0.00002 0.00000 0.00000 0.00009
|
|
41 5PZ 0.00000 0.00000 -0.00015 0.00000 0.00000
|
|
41
|
|
41 5PZ 0.00049
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 O 1S 1.99888 0.99944 0.99944 0.00000
|
|
2 2S 0.84656 0.42328 0.42328 0.00000
|
|
3 3S 0.81387 0.40693 0.40693 0.00000
|
|
4 4S 0.08394 0.04197 0.04197 0.00000
|
|
5 5PX 1.10569 0.55285 0.55285 0.00000
|
|
6 5PY 0.79348 0.39674 0.39674 0.00000
|
|
7 5PZ 0.91954 0.45977 0.45977 0.00000
|
|
8 6PX 0.76145 0.38072 0.38072 0.00000
|
|
9 6PY 0.33738 0.16869 0.16869 0.00000
|
|
10 6PZ 0.53593 0.26796 0.26796 0.00000
|
|
11 7PX 0.06075 0.03038 0.03038 0.00000
|
|
12 7PY 0.01701 0.00850 0.00850 0.00000
|
|
13 7PZ 0.03619 0.01810 0.01810 0.00000
|
|
14 8D 0 0.00130 0.00065 0.00065 0.00000
|
|
15 8D+1 0.00099 0.00049 0.00049 0.00000
|
|
16 8D-1 0.00922 0.00461 0.00461 0.00000
|
|
17 8D+2 0.00116 0.00058 0.00058 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00178 0.00089 0.00089 0.00000
|
|
20 9D+1 0.00200 0.00100 0.00100 0.00000
|
|
21 9D-1 -0.01545 -0.00773 -0.00773 0.00000
|
|
22 9D+2 -0.00476 -0.00238 -0.00238 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.72216 0.36108 0.36108 0.00000
|
|
25 2S 0.02629 0.01315 0.01315 0.00000
|
|
26 3S -0.00172 -0.00086 -0.00086 0.00000
|
|
27 4PX 0.01857 0.00928 0.00928 0.00000
|
|
28 4PY 0.03792 0.01896 0.01896 0.00000
|
|
29 4PZ 0.02570 0.01285 0.01285 0.00000
|
|
30 5PX 0.01599 0.00799 0.00799 0.00000
|
|
31 5PY -0.00656 -0.00328 -0.00328 0.00000
|
|
32 5PZ 0.00820 0.00410 0.00410 0.00000
|
|
33 3 H 1S 0.72216 0.36108 0.36108 0.00000
|
|
34 2S 0.02629 0.01315 0.01315 0.00000
|
|
35 3S -0.00172 -0.00086 -0.00086 0.00000
|
|
36 4PX 0.01857 0.00928 0.00928 0.00000
|
|
37 4PY 0.03792 0.01896 0.01896 0.00000
|
|
38 4PZ 0.02570 0.01285 0.01285 0.00000
|
|
39 5PX 0.01599 0.00799 0.00799 0.00000
|
|
40 5PY -0.00656 -0.00328 -0.00328 0.00000
|
|
41 5PZ 0.00820 0.00410 0.00410 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3
|
|
1 O 7.636941 0.334986 0.334986
|
|
2 H 0.334986 0.545033 -0.033476
|
|
3 H 0.334986 -0.033476 0.545033
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3
|
|
1 O 0.000000 0.000000 0.000000
|
|
2 H 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 O -0.306913 0.000000
|
|
2 H 0.153457 0.000000
|
|
3 H 0.153457 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
|
|
Electronic spatial extent (au): <R**2>= 19.5966
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -2.0155 Tot= 2.0155
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -7.5993 YY= -4.3027 ZZ= -6.2424
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -1.5512 YY= 1.7455 ZZ= -0.1943
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2100 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.2943 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -1.4009 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -6.8257 YYYY= -6.0668 ZZZZ= -7.3556 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -2.4639 XXZZ= -2.4173 YYZZ= -1.8983
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 9.150016517281D+00 E-N=-1.988038656357D+02 KE= 7.590924909450D+01
|
|
Symmetry A1 KE= 6.791247440982D+01
|
|
Symmetry A2 KE= 7.195858820774D-34
|
|
Symmetry B1 KE= 4.445967710365D+00
|
|
Symmetry B2 KE= 3.550806974310D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -20.578439 29.199949
|
|
2 (A1)--O -1.354704 2.628188
|
|
3 (B2)--O -0.715073 1.775403
|
|
4 (A1)--O -0.586282 2.128100
|
|
5 (B1)--O -0.509270 2.222984
|
|
6 (A1)--V 0.035287 0.118711
|
|
7 (B2)--V 0.057973 0.093688
|
|
8 (A1)--V 0.173993 0.363396
|
|
9 (B1)--V 0.197007 0.351376
|
|
10 (A1)--V 0.222405 0.533150
|
|
11 (B2)--V 0.231836 0.369689
|
|
12 (B2)--V 0.288961 0.652900
|
|
13 (A1)--V 0.332023 0.454806
|
|
14 (A2)--V 0.385895 0.442703
|
|
15 (A1)--V 0.401845 0.655882
|
|
16 (B1)--V 0.431909 0.617084
|
|
17 (B2)--V 0.539281 0.615910
|
|
18 (A1)--V 0.647163 1.439789
|
|
19 (B2)--V 0.658170 1.081783
|
|
20 (B2)--V 0.807558 1.610686
|
|
21 (A1)--V 0.930835 1.466662
|
|
22 (B1)--V 1.102268 1.375548
|
|
23 (A1)--V 1.116673 1.414044
|
|
24 (A2)--V 1.148413 1.384405
|
|
25 (A1)--V 1.302212 2.403962
|
|
26 (B2)--V 1.464419 2.574650
|
|
27 (B1)--V 1.480746 3.832208
|
|
28 (A1)--V 1.583050 3.302846
|
|
29 (B2)--V 2.001973 2.546767
|
|
30 (A2)--V 2.006656 2.349277
|
|
31 (B1)--V 2.108453 2.456445
|
|
32 (A1)--V 2.357233 2.786692
|
|
33 (B2)--V 2.474567 4.376117
|
|
34 (A1)--V 2.619075 4.980550
|
|
35 (B2)--V 2.711442 3.786283
|
|
36 (A1)--V 2.972192 4.143300
|
|
37 (B1)--V 3.673314 4.884909
|
|
38 (A1)--V 3.690192 4.933238
|
|
39 (A2)--V 3.701647 4.930429
|
|
40 (A1)--V 4.016263 5.473832
|
|
41 (B2)--V 4.300598 5.885897
|
|
Total kinetic energy from orbitals= 7.590924909450D+01
|
|
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 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 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
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
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 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 15:45:32 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\H2O1\LOOS\05-Apr-20
|
|
19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprin
|
|
t\\G2\\0,1\O\H,1,0.96210248\H,1,0.96210248,2,103.71685008\\Version=ES6
|
|
4L-G09RevD.01\State=1-A1\HF=-76.0410591\MP2=-76.2633618\MP3=-76.267821
|
|
1\PUHF=-76.0410591\PMP2-0=-76.2633618\MP4SDQ=-76.2710542\CCSD=-76.2708
|
|
459\CCSD(T)=-76.2761196\RMSD=6.131e-09\PG=C02V [C2(O1),SGV(H2)]\\@
|
|
|
|
|
|
THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS.
|
|
|
|
-- HAVELOCK ELLIS
|
|
Job cpu time: 0 days 0 hours 0 minutes 14.5 seconds.
|
|
File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 15:45:32 2019.
|