1229 lines
68 KiB
Plaintext
1229 lines
68 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=P.inp
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Output=P.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42960/Gau-10127.inp" -scrdir="/mnt/beegfs/tmpdir/42960/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 10128.
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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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3-Apr-2019
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******************************************
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-----------------------------------------
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#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
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-----------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Wed Apr 3 23:29:22 2019, MaxMem= 0 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 4
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P
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NAtoms= 1 NQM= 1 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
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IAtWgt= 31
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AtmWgt= 30.9737634
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NucSpn= 1
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AtZEff= 0.0000000
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NQMom= 0.0000000
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NMagM= 1.1316000
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AtZNuc= 15.0000000
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Leave Link 101 at Wed Apr 3 23:29:22 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 15 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry P(4)
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Framework group OH[O(P)]
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Deg. of freedom 0
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Full point group OH NOp 48
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 15 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Wed Apr 3 23:29:22 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: 10 primitive shells out of 53 were deleted.
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AO basis set (Overlap normalization):
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Atom P1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.9484000000D+05 0.2552359878D-03
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0.1422000000D+05 0.1979823882D-02
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0.3236000000D+04 0.1026485203D-01
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0.9171000000D+03 0.4143747364D-01
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0.2995000000D+03 0.1318300687D+00
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0.1081000000D+03 0.3082722231D+00
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0.4218000000D+02 0.4198812898D+00
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0.1728000000D+02 0.2224305272D+00
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0.4858000000D+01 0.1841567602D-01
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Atom P1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.3236000000D+04 -0.5968380732D-04
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0.9171000000D+03 -0.1893137803D-03
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0.2995000000D+03 -0.3531267320D-02
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0.1081000000D+03 -0.1578691497D-01
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0.4218000000D+02 -0.8178538072D-01
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0.1728000000D+02 -0.5315517357D-01
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0.4858000000D+01 0.5091508541D+00
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0.1818000000D+01 0.5935962500D+00
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Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.3236000000D+04 -0.4939578343D-05
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0.9171000000D+03 0.1847442598D-04
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0.1081000000D+03 0.1007488212D-02
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0.4218000000D+02 0.3104108700D-02
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0.1728000000D+02 0.7609426376D-02
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0.4858000000D+01 -0.9223370252D-01
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0.1818000000D+01 -0.3856048195D+00
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0.3372000000D+00 0.1196823700D+01
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Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.1232000000D+00 0.1000000000D+01
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Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
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0.4170000000D-01 0.1000000000D+01
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Atom P1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
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0.3705000000D+03 0.3971948121D-02
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0.8733000000D+02 0.3040942277D-01
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0.2759000000D+02 0.1303107929D+00
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0.1000000000D+02 0.3294093415D+00
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0.3825000000D+01 0.4602762565D+00
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0.1494000000D+01 0.2528480381D+00
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Atom P1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
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0.8733000000D+02 0.4203417805D-03
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0.2759000000D+02 -0.2170318972D-02
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0.1000000000D+02 0.4277732466D-04
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0.3825000000D+01 -0.4223986262D-01
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0.1494000000D+01 0.9232244981D-01
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0.3921000000D+00 0.9549145721D+00
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Atom P1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
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0.1186000000D+00 0.1000000000D+01
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Atom P1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
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0.3430000000D-01 0.1000000000D+01
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Atom P1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
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0.3730000000D+00 0.1000000000D+01
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Atom P1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
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0.1130000000D+00 0.1000000000D+01
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There are 11 symmetry adapted cartesian basis functions of AG symmetry.
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There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 2 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 2 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 0 symmetry adapted cartesian basis functions of AU symmetry.
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There are 4 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 4 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 4 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 9 symmetry adapted basis functions of AG symmetry.
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There are 2 symmetry adapted basis functions of B1G symmetry.
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There are 2 symmetry adapted basis functions of B2G symmetry.
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There are 2 symmetry adapted basis functions of B3G symmetry.
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There are 0 symmetry adapted basis functions of AU symmetry.
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There are 4 symmetry adapted basis functions of B1U symmetry.
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There are 4 symmetry adapted basis functions of B2U symmetry.
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There are 4 symmetry adapted basis functions of B3U symmetry.
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27 basis functions, 81 primitive gaussians, 29 cartesian basis functions
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9 alpha electrons 6 beta electrons
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nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Wed Apr 3 23:29:22 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 27 RedAO= T EigKep= 1.40D-01 NBF= 9 2 2 2 0 4 4 4
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NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 0 4 4 4
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Leave Link 302 at Wed Apr 3 23:29:23 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Wed Apr 3 23:29:23 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 3.43D-02 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 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= -340.214427695930
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
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(T1U)
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Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG)
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(EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G)
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(EG) (EG)
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The electronic state of the initial guess is 4-A1G.
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Leave Link 401 at Wed Apr 3 23:29:23 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=938796.
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IVT= 22006 IEndB= 22006 NGot= 33554432 MDV= 33508436
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LenX= 33508436 LenY= 33507154
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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= 378 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= -340.697509873612
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DIIS: error= 3.80D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -340.697509873612 IErMin= 1 ErrMin= 3.80D-02
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ErrMax= 3.80D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-02 BMatP= 2.49D-02
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IDIUse=3 WtCom= 6.20D-01 WtEn= 3.80D-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= 0.211 Goal= None Shift= 0.000
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GapD= 0.211 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=7.99D-03 MaxDP=6.82D-02 OVMax= 4.99D-03
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Cycle 2 Pass 1 IDiag 1:
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E= -340.701511258431 Delta-E= -0.004001384819 Rises=F Damp=T
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DIIS: error= 1.82D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -340.701511258431 IErMin= 2 ErrMin= 1.82D-02
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ErrMax= 1.82D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-03 BMatP= 2.49D-02
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IDIUse=3 WtCom= 8.18D-01 WtEn= 1.82D-01
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Coeff-Com: -0.444D+00 0.144D+01
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Coeff-En: 0.242D+00 0.758D+00
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Coeff: -0.319D+00 0.132D+01
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Gap= 0.195 Goal= None Shift= 0.000
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RMSDP=6.62D-03 MaxDP=5.91D-02 DE=-4.00D-03 OVMax= 3.58D-03
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Cycle 3 Pass 1 IDiag 1:
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E= -340.699123001773 Delta-E= 0.002388256658 Rises=F Damp=F
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DIIS: error= 1.49D-02 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 2 EnMin= -340.701511258431 IErMin= 3 ErrMin= 1.49D-02
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ErrMax= 1.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-03 BMatP= 5.62D-03
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||
|
IDIUse=3 WtCom= 8.51D-01 WtEn= 1.49D-01
|
||
|
Coeff-Com: -0.436D+00 0.877D+00 0.559D+00
|
||
|
Coeff-En: 0.000D+00 0.584D+00 0.416D+00
|
||
|
Coeff: -0.371D+00 0.833D+00 0.538D+00
|
||
|
Gap= 0.203 Goal= None Shift= 0.000
|
||
|
RMSDP=4.68D-03 MaxDP=4.27D-02 DE= 2.39D-03 OVMax= 1.03D-03
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -340.708574555045 Delta-E= -0.009451553272 Rises=F Damp=F
|
||
|
DIIS: error= 4.83D-03 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -340.708574555045 IErMin= 4 ErrMin= 4.83D-03
|
||
|
ErrMax= 4.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-04 BMatP= 4.13D-03
|
||
|
IDIUse=3 WtCom= 9.52D-01 WtEn= 4.83D-02
|
||
|
Coeff-Com: -0.485D+00 0.973D+00 0.671D+00-0.159D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.461D+00 0.926D+00 0.639D+00-0.103D+00
|
||
|
Gap= 0.204 Goal= None Shift= 0.000
|
||
|
RMSDP=3.92D-04 MaxDP=3.61D-03 DE=-9.45D-03 OVMax= 4.01D-05
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -340.708152639311 Delta-E= 0.000421915734 Rises=F Damp=F
|
||
|
DIIS: error= 5.64D-03 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 4 EnMin= -340.708574555045 IErMin= 4 ErrMin= 4.83D-03
|
||
|
ErrMax= 5.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-04 BMatP= 4.34D-04
|
||
|
IDIUse=3 WtCom= 1.17D-01 WtEn= 8.83D-01
|
||
|
Large coefficients: NSaved= 5 BigCof= 32.27 CofMax= 10.00 Det=-2.57D-09
|
||
|
Inversion failed. Reducing to 4 matrices.
|
||
|
Large coefficients: NSaved= 4 BigCof= 16.55 CofMax= 10.00 Det=-9.44D-08
|
||
|
Inversion failed. Reducing to 3 matrices.
|
||
|
Rare condition: small coef for last iteration: 0.000D+00
|
||
|
Coeff-Com: 0.114D-01 0.667D+01-0.568D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.114D-01 0.667D+01-0.568D+01
|
||
|
Gap= 0.199 Goal= None Shift= 0.000
|
||
|
RMSDP=3.03D-03 MaxDP=2.76D-02 DE= 4.22D-04 OVMax= 2.06D-03
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -340.709811955534 Delta-E= -0.001659316224 Rises=F Damp=F
|
||
|
DIIS: error= 2.35D-04 at cycle 6 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -340.709811955534 IErMin= 4 ErrMin= 2.35D-04
|
||
|
ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 4.34D-04
|
||
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03
|
||
|
Coeff-Com: -0.570D-02 0.123D+00-0.100D+00 0.983D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.568D-02 0.123D+00-0.998D-01 0.983D+00
|
||
|
Gap= 0.200 Goal= None Shift= 0.000
|
||
|
RMSDP=1.13D-04 MaxDP=1.41D-03 DE=-1.66D-03 OVMax= 1.55D-04
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -340.709814005362 Delta-E= -0.000002049828 Rises=F Damp=F
|
||
|
DIIS: error= 5.24D-05 at cycle 7 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -340.709814005362 IErMin= 5 ErrMin= 5.24D-05
|
||
|
ErrMax= 5.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-08 BMatP= 1.49D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.528D-03-0.234D+00 0.204D+00-0.534D-01 0.108D+01
|
||
|
Coeff: 0.528D-03-0.234D+00 0.204D+00-0.534D-01 0.108D+01
|
||
|
Gap= 0.200 Goal= None Shift= 0.000
|
||
|
RMSDP=2.11D-05 MaxDP=2.84D-04 DE=-2.05D-06 OVMax= 9.72D-05
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -340.709814073896 Delta-E= -0.000000068533 Rises=F Damp=F
|
||
|
DIIS: error= 6.20D-06 at cycle 8 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -340.709814073896 IErMin= 6 ErrMin= 6.20D-06
|
||
|
ErrMax= 6.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-10 BMatP= 3.84D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.946D-04 0.247D-01-0.230D-01 0.114D-01-0.158D+00 0.115D+01
|
||
|
Coeff: -0.946D-04 0.247D-01-0.230D-01 0.114D-01-0.158D+00 0.115D+01
|
||
|
Gap= 0.200 Goal= None Shift= 0.000
|
||
|
RMSDP=4.51D-06 MaxDP=4.00D-05 DE=-6.85D-08 OVMax= 1.52D-05
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -340.709814076532 Delta-E= -0.000000002636 Rises=F Damp=F
|
||
|
DIIS: error= 9.28D-07 at cycle 9 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -340.709814076532 IErMin= 7 ErrMin= 9.28D-07
|
||
|
ErrMax= 9.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-11 BMatP= 9.08D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.115D-04-0.402D-03 0.654D-03-0.204D-02 0.126D-01-0.706D-01
|
||
|
Coeff-Com: 0.106D+01
|
||
|
Coeff: 0.115D-04-0.402D-03 0.654D-03-0.204D-02 0.126D-01-0.706D-01
|
||
|
Coeff: 0.106D+01
|
||
|
Gap= 0.200 Goal= None Shift= 0.000
|
||
|
RMSDP=7.11D-07 MaxDP=6.60D-06 DE=-2.64D-09 OVMax= 2.68D-07
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -340.709814076594 Delta-E= -0.000000000062 Rises=F Damp=F
|
||
|
DIIS: error= 9.85D-08 at cycle 10 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -340.709814076594 IErMin= 8 ErrMin= 9.85D-08
|
||
|
ErrMax= 9.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-13 BMatP= 2.22D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.372D-06-0.116D-03 0.820D-04 0.919D-04-0.898D-04-0.609D-02
|
||
|
Coeff-Com: -0.323D-01 0.104D+01
|
||
|
Coeff: -0.372D-06-0.116D-03 0.820D-04 0.919D-04-0.898D-04-0.609D-02
|
||
|
Coeff: -0.323D-01 0.104D+01
|
||
|
Gap= 0.200 Goal= None Shift= 0.000
|
||
|
RMSDP=6.27D-08 MaxDP=5.62D-07 DE=-6.18D-11 OVMax= 1.43D-07
|
||
|
|
||
|
Cycle 11 Pass 1 IDiag 1:
|
||
|
E= -340.709814076594 Delta-E= 0.000000000000 Rises=F Damp=F
|
||
|
DIIS: error= 2.42D-09 at cycle 11 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -340.709814076594 IErMin= 9 ErrMin= 2.42D-09
|
||
|
ErrMax= 2.42D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-16 BMatP= 2.16D-13
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.443D-08 0.168D-05-0.962D-06-0.124D-05 0.215D-05 0.100D-03
|
||
|
Coeff-Com: -0.227D-04-0.845D-02 0.101D+01
|
||
|
Coeff: 0.443D-08 0.168D-05-0.962D-06-0.124D-05 0.215D-05 0.100D-03
|
||
|
Coeff: -0.227D-04-0.845D-02 0.101D+01
|
||
|
Gap= 0.200 Goal= None Shift= 0.000
|
||
|
RMSDP=1.46D-09 MaxDP=1.32D-08 DE=-1.71D-13 OVMax= 1.83D-09
|
||
|
|
||
|
SCF Done: E(ROHF) = -340.709814077 A.U. after 11 cycles
|
||
|
NFock= 11 Conv=0.15D-08 -V/T= 2.0001
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.5000 <S**2>= 3.7500 S= 1.5000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 3.406860843493D+02 PE=-8.121406872859D+02 EE= 1.307447888600D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 3.7500, after 3.7500
|
||
|
Leave Link 502 at Wed Apr 3 23:29:24 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 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>= 1.5000 <S**2>= 3.7500 S= 1.5000
|
||
|
ExpMin= 3.43D-02 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
Largest valence mixing into a core orbital is 3.33D-04
|
||
|
Largest core mixing into a valence orbital is 1.91D-04
|
||
|
Largest valence mixing into a core orbital is 4.18D-04
|
||
|
Largest core mixing into a valence orbital is 2.77D-04
|
||
|
Range of M.O.s used for correlation: 6 27
|
||
|
NBasis= 27 NAE= 9 NBE= 6 NFC= 5 NFV= 0
|
||
|
NROrb= 22 NOA= 4 NOB= 1 NVA= 18 NVB= 21
|
||
|
Singles contribution to E2= -0.9233905522D-04
|
||
|
Leave Link 801 at Wed Apr 3 23:29:24 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 2 MOrb= 4 LenV= 33366495
|
||
|
LASXX= 2304 LTotXX= 2304 LenRXX= 2304
|
||
|
LTotAB= 2842 MaxLAS= 38280 LenRXY= 38280
|
||
|
NonZer= 41976 LenScr= 720896 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 761480
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 4.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 2 MOrb= 1 LenV= 33366495
|
||
|
LASXX= 657 LTotXX= 657 LenRXX= 9570
|
||
|
LTotAB= 573 MaxLAS= 9570 LenRXY= 573
|
||
|
NonZer= 10494 LenScr= 720896 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 731039
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 1.
|
||
|
(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 = 0.1057752875D-01 E2= -0.1883059931D-01
|
||
|
alpha-beta T2 = 0.2750397194D-01 E2= -0.4805814102D-01
|
||
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||
|
ANorm= 0.1018922759D+01
|
||
|
E2 = -0.6698107938D-01 EUMP2 = -0.34077679515597D+03
|
||
|
(S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01
|
||
|
E(PUHF)= -0.34070981408D+03 E(PMP2)= -0.34077679516D+03
|
||
|
Leave Link 804 at Wed Apr 3 23:29:24 2019, MaxMem= 33554432 cpu: 0.4
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
Frozen-core window: NFC= 5 NFV= 0.
|
||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||
|
Using original routines for 1st iteration, S=T.
|
||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=896928.
|
||
|
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= 378 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= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
MP4(R+Q)= 0.18082032D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 1.6346185D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0651057882
|
||
|
E3= -0.16156500D-01 EROMP3= -0.34079295166D+03
|
||
|
E4(SDQ)= -0.25504680D-02 ROMP4(SDQ)= -0.34079550212D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.65051745E-01 E(Corr)= -340.77486582
|
||
|
NORM(A)= 0.10178000D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
Norm of the A-vectors is 1.2956263D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.0680358473
|
||
|
DE(Corr)= -0.80838819E-01 E(CORR)= -340.79065290 Delta=-1.58D-02
|
||
|
NORM(A)= 0.10194625D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
Norm of the A-vectors is 1.1084439D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.0779785713
|
||
|
DE(Corr)= -0.81472673E-01 E(CORR)= -340.79128675 Delta=-6.34D-04
|
||
|
NORM(A)= 0.10258961D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
Norm of the A-vectors is 4.7349653D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0834197084
|
||
|
DE(Corr)= -0.83731195E-01 E(CORR)= -340.79354527 Delta=-2.26D-03
|
||
|
NORM(A)= 0.10299035D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
Norm of the A-vectors is 1.2372200D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0866765757
|
||
|
DE(Corr)= -0.84915191E-01 E(CORR)= -340.79472927 Delta=-1.18D-03
|
||
|
NORM(A)= 0.10324488D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
Norm of the A-vectors is 8.7913375D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.0852904847
|
||
|
DE(Corr)= -0.85607214E-01 E(CORR)= -340.79542129 Delta=-6.92D-04
|
||
|
NORM(A)= 0.10313472D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
Norm of the A-vectors is 2.0939955D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.0853249305
|
||
|
DE(Corr)= -0.85313588E-01 E(CORR)= -340.79512766 Delta= 2.94D-04
|
||
|
NORM(A)= 0.10313773D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
Norm of the A-vectors is 3.6335109D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.0853201771
|
||
|
DE(Corr)= -0.85321703E-01 E(CORR)= -340.79513578 Delta=-8.11D-06
|
||
|
NORM(A)= 0.10313733D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
Norm of the A-vectors is 6.4531367D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.0853206576
|
||
|
DE(Corr)= -0.85320562E-01 E(CORR)= -340.79513464 Delta= 1.14D-06
|
||
|
NORM(A)= 0.10313737D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
Norm of the A-vectors is 1.2558125D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.0853206987
|
||
|
DE(Corr)= -0.85320683E-01 E(CORR)= -340.79513476 Delta=-1.21D-07
|
||
|
NORM(A)= 0.10313738D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 14
|
||
|
NAB= 4 NAA= 6 NBB= 0.
|
||
|
Norm of the A-vectors is 1.9922900D-07 conv= 1.00D-05.
|
||
|
RLE energy= -0.0853206894
|
||
|
DE(Corr)= -0.85320692E-01 E(CORR)= -340.79513477 Delta=-9.48D-09
|
||
|
NORM(A)= 0.10313738D+01
|
||
|
CI/CC converged in 11 iterations to DelEn=-9.48D-09 Conv= 1.00D-07 ErrA1= 1.99D-07 Conv= 1.00D-05
|
||
|
Largest amplitude= 4.34D-02
|
||
|
Time for triples= 2.98 seconds.
|
||
|
T4(CCSD)= -0.15523698D-02
|
||
|
T5(CCSD)= -0.10865429D-04
|
||
|
CCSD(T)= -0.34079669800D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Wed Apr 3 23:29:36 2019, MaxMem= 33554432 cpu: 5.8
|
||
|
(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 (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
|
||
|
(T1U)
|
||
|
Virtual (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (T2G)
|
||
|
(EG) (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (EG) (T2G)
|
||
|
(T2G)
|
||
|
The electronic state is 4-A1G.
|
||
|
Alpha occ. eigenvalues -- -79.98228 -7.52404 -5.42228 -5.42228 -5.42228
|
||
|
Alpha occ. eigenvalues -- -0.83638 -0.39207 -0.39207 -0.39207
|
||
|
Alpha virt. eigenvalues -- 0.08812 0.10104 0.10104 0.10104 0.25807
|
||
|
Alpha virt. eigenvalues -- 0.25807 0.25807 0.25807 0.25807 0.67697
|
||
|
Alpha virt. eigenvalues -- 0.67697 0.67697 0.70407 0.85291 0.85291
|
||
|
Alpha virt. eigenvalues -- 0.85291 0.85291 0.85291
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
||
|
Eigenvalues -- -79.98228 -7.52404 -5.42228 -5.42228 -5.42228
|
||
|
1 1 P 1S 1.00108 -0.27027 0.00000 0.00000 0.00000
|
||
|
2 2S -0.00388 1.03469 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00075 0.03336 0.00000 0.00000 0.00000
|
||
|
4 4S -0.00058 -0.01625 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00018 0.00460 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.99445
|
||
|
7 6PY 0.00000 0.00000 0.99445 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.99445 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.01794
|
||
|
10 7PY 0.00000 0.00000 0.01794 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.01794 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00276
|
||
|
13 8PY 0.00000 0.00000 -0.00276 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 -0.00276 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00084
|
||
|
16 9PY 0.00000 0.00000 0.00084 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00084 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
(A1G)--O (T1U)--O (T1U)--O (T1U)--O (A1G)--V
|
||
|
Eigenvalues -- -0.83638 -0.39207 -0.39207 -0.39207 0.08812
|
||
|
1 1 P 1S 0.07446 0.00000 0.00000 0.00000 -0.01831
|
||
|
2 2S -0.28583 0.00000 0.00000 0.00000 0.14372
|
||
|
3 3S 0.52845 0.00000 0.00000 0.00000 -0.00799
|
||
|
4 4S 0.53511 0.00000 0.00000 0.00000 -1.26857
|
||
|
5 5S 0.01291 0.00000 0.00000 0.00000 1.70883
|
||
|
6 6PX 0.00000 0.00000 -0.24162 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 -0.24162 0.00000
|
||
|
8 6PZ 0.00000 -0.24162 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.56705 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.56705 0.00000
|
||
|
11 7PZ 0.00000 0.56705 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.54772 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.54772 0.00000
|
||
|
14 8PZ 0.00000 0.54772 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.03317 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.03317 0.00000
|
||
|
17 9PZ 0.00000 0.03317 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
(T1U)--V (T1U)--V (T1U)--V (EG)--V (T2G)--V
|
||
|
Eigenvalues -- 0.10104 0.10104 0.10104 0.25807 0.25807
|
||
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.06303 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.06303 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.06303 0.00000 0.00000
|
||
|
9 7PX 0.00000 -0.10908 0.00000 0.00000 0.00000
|
||
|
10 7PY -0.10908 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 -0.10908 0.00000 0.00000
|
||
|
12 8PX 0.00000 -0.57584 0.00000 0.00000 0.00000
|
||
|
13 8PY -0.57584 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 -0.57584 0.00000 0.00000
|
||
|
15 9PX 0.00000 1.24423 0.00000 0.00000 0.00000
|
||
|
16 9PY 1.24423 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 1.24423 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.08593 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 -0.00021 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.08593
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.94980 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 -0.00233 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.94981
|
||
|
16 17 18 19 20
|
||
|
(T2G)--V (T2G)--V (EG)--V (T1U)--V (T1U)--V
|
||
|
Eigenvalues -- 0.25807 0.25807 0.25807 0.67697 0.67697
|
||
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.30476 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.30476
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 -1.35069 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -1.35069
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 1.58337 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 1.58337
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 -0.58675 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.58675
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00021 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.08593 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.08593 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.08593 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00233 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.94981 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.94981 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.94980 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
(T1U)--V (A1G)--V (EG)--V (T2G)--V (EG)--V
|
||
|
Eigenvalues -- 0.67697 0.70407 0.85291 0.85291 0.85291
|
||
|
1 1 P 1S 0.00000 -0.11194 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 -0.31583 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 -2.29509 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 3.27538 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 -1.25155 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.30476 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ -1.35069 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 1.58337 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ -0.58675 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 1.19689 0.00000 0.06017
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 1.19840 0.00000
|
||
|
21 10D+2 0.00000 0.00000 -0.06017 0.00000 1.19689
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.73488 0.00000 -0.03695
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 -0.73581 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.03695 0.00000 -0.73488
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27
|
||
|
(T2G)--V (T2G)--V
|
||
|
Eigenvalues -- 0.85291 0.85291
|
||
|
1 1 P 1S 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000
|
||
|
19 10D+1 0.00000 1.19840
|
||
|
20 10D-1 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000
|
||
|
22 10D-2 1.19840 0.00000
|
||
|
23 11D 0 0.00000 0.00000
|
||
|
24 11D+1 0.00000 -0.73581
|
||
|
25 11D-1 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000
|
||
|
27 11D-2 -0.73581 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 P 1S 1.08074
|
||
|
2 2S -0.30481 1.15229
|
||
|
3 3S 0.03108 -0.11653 0.28038
|
||
|
4 4S 0.04366 -0.16976 0.28224 0.28660
|
||
|
5 5S -0.00010 0.00107 0.00697 0.00683 0.00019
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 1.04730
|
||
|
7 6PY 0.00000 1.04730
|
||
|
8 6PZ 0.00000 0.00000 1.04730
|
||
|
9 7PX -0.11917 0.00000 0.00000 0.32187
|
||
|
10 7PY 0.00000 -0.11917 0.00000 0.00000 0.32187
|
||
|
11 7PZ 0.00000 0.00000 -0.11917 0.00000 0.00000
|
||
|
12 8PX -0.13509 0.00000 0.00000 0.31054 0.00000
|
||
|
13 8PY 0.00000 -0.13509 0.00000 0.00000 0.31054
|
||
|
14 8PZ 0.00000 0.00000 -0.13509 0.00000 0.00000
|
||
|
15 9PX -0.00718 0.00000 0.00000 0.01883 0.00000
|
||
|
16 9PY 0.00000 -0.00718 0.00000 0.00000 0.01883
|
||
|
17 9PZ 0.00000 0.00000 -0.00718 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.32187
|
||
|
12 8PX 0.00000 0.30001
|
||
|
13 8PY 0.00000 0.00000 0.30001
|
||
|
14 8PZ 0.31054 0.00000 0.00000 0.30001
|
||
|
15 9PX 0.00000 0.01817 0.00000 0.00000 0.00110
|
||
|
16 9PY 0.00000 0.00000 0.01817 0.00000 0.00000
|
||
|
17 9PZ 0.01883 0.00000 0.00000 0.01817 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.00110
|
||
|
17 9PZ 0.00000 0.00110
|
||
|
18 10D 0 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00000
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 P 1S 1.08074
|
||
|
2 2S -0.30481 1.15229
|
||
|
3 3S 0.03108 -0.11653 0.28038
|
||
|
4 4S 0.04366 -0.16976 0.28224 0.28660
|
||
|
5 5S -0.00010 0.00107 0.00697 0.00683 0.00019
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.98893
|
||
|
7 6PY 0.00000 0.98893
|
||
|
8 6PZ 0.00000 0.00000 0.98893
|
||
|
9 7PX 0.01784 0.00000 0.00000 0.00032
|
||
|
10 7PY 0.00000 0.01784 0.00000 0.00000 0.00032
|
||
|
11 7PZ 0.00000 0.00000 0.01784 0.00000 0.00000
|
||
|
12 8PX -0.00275 0.00000 0.00000 -0.00005 0.00000
|
||
|
13 8PY 0.00000 -0.00275 0.00000 0.00000 -0.00005
|
||
|
14 8PZ 0.00000 0.00000 -0.00275 0.00000 0.00000
|
||
|
15 9PX 0.00083 0.00000 0.00000 0.00002 0.00000
|
||
|
16 9PY 0.00000 0.00083 0.00000 0.00000 0.00002
|
||
|
17 9PZ 0.00000 0.00000 0.00083 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.00032
|
||
|
12 8PX 0.00000 0.00001
|
||
|
13 8PY 0.00000 0.00000 0.00001
|
||
|
14 8PZ -0.00005 0.00000 0.00000 0.00001
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.00000
|
||
|
17 9PZ 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00000
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 P 1S 2.16148
|
||
|
2 2S -0.16252 2.30457
|
||
|
3 3S -0.00238 -0.04131 0.56075
|
||
|
4 4S 0.00349 -0.09622 0.48009 0.57321
|
||
|
5 5S 0.00000 0.00028 0.00730 0.01107 0.00038
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 2.03623
|
||
|
7 6PY 0.00000 2.03623
|
||
|
8 6PZ 0.00000 0.00000 2.03623
|
||
|
9 7PX -0.03197 0.00000 0.00000 0.32219
|
||
|
10 7PY 0.00000 -0.03197 0.00000 0.00000 0.32219
|
||
|
11 7PZ 0.00000 0.00000 -0.03197 0.00000 0.00000
|
||
|
12 8PX -0.01228 0.00000 0.00000 0.19907 0.00000
|
||
|
13 8PY 0.00000 -0.01228 0.00000 0.00000 0.19907
|
||
|
14 8PZ 0.00000 0.00000 -0.01228 0.00000 0.00000
|
||
|
15 9PX -0.00013 0.00000 0.00000 0.00400 0.00000
|
||
|
16 9PY 0.00000 -0.00013 0.00000 0.00000 0.00400
|
||
|
17 9PZ 0.00000 0.00000 -0.00013 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.32219
|
||
|
12 8PX 0.00000 0.30002
|
||
|
13 8PY 0.00000 0.00000 0.30002
|
||
|
14 8PZ 0.19907 0.00000 0.00000 0.30002
|
||
|
15 9PX 0.00000 0.01155 0.00000 0.00000 0.00110
|
||
|
16 9PY 0.00000 0.00000 0.01155 0.00000 0.00000
|
||
|
17 9PZ 0.00400 0.00000 0.00000 0.01155 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.00110
|
||
|
17 9PZ 0.00000 0.00110
|
||
|
18 10D 0 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00000
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 P 1S 2.00007 1.00003 1.00003 0.00000
|
||
|
2 2S 2.00481 1.00240 1.00240 0.00000
|
||
|
3 3S 1.00445 0.50223 0.50223 0.00000
|
||
|
4 4S 0.97164 0.48582 0.48582 0.00000
|
||
|
5 5S 0.01903 0.00952 0.00952 0.00000
|
||
|
6 6PX 1.99185 0.99752 0.99433 0.00319
|
||
|
7 6PY 1.99185 0.99752 0.99433 0.00319
|
||
|
8 6PZ 1.99185 0.99752 0.99433 0.00319
|
||
|
9 7PX 0.49329 0.48736 0.00592 0.48144
|
||
|
10 7PY 0.49329 0.48736 0.00592 0.48144
|
||
|
11 7PZ 0.49329 0.48736 0.00592 0.48144
|
||
|
12 8PX 0.49835 0.49862 -0.00027 0.49889
|
||
|
13 8PY 0.49835 0.49862 -0.00027 0.49889
|
||
|
14 8PZ 0.49835 0.49862 -0.00027 0.49889
|
||
|
15 9PX 0.01651 0.01649 0.00002 0.01648
|
||
|
16 9PY 0.01651 0.01649 0.00002 0.01648
|
||
|
17 9PZ 0.01651 0.01649 0.00002 0.01648
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1
|
||
|
1 P 15.000000
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1
|
||
|
1 P 3.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 P 0.000000 3.000000
|
||
|
Sum of Mulliken charges = 0.00000 3.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 P 0.000000 3.000000
|
||
|
Electronic spatial extent (au): <R**2>= 30.4135
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -13.6357 YY= -13.6357 ZZ= -13.6357
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= 0.0000 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -21.9289 YYYY= -21.9289 ZZZZ= -21.9289 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -7.3096 XXZZ= -7.3096 YYZZ= -7.3096
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 0.000000000000D+00 E-N=-8.121406872081D+02 KE= 3.406860843493D+02
|
||
|
Symmetry AG KE= 2.479510859914D+02
|
||
|
Symmetry B1G KE= 1.831867864115D-61
|
||
|
Symmetry B2G KE= 1.385447798732D-61
|
||
|
Symmetry B3G KE= 2.223664941262D-61
|
||
|
Symmetry AU KE= 0.000000000000D+00
|
||
|
Symmetry B1U KE= 3.091166611931D+01
|
||
|
Symmetry B2U KE= 3.091166611931D+01
|
||
|
Symmetry B3U KE= 3.091166611931D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1G)--O -79.982284 106.216470
|
||
|
2 (A1G)--O -7.524038 15.871177
|
||
|
3 (T1U)--O -5.422282 14.774447
|
||
|
4 (T1U)--O -5.422282 14.774447
|
||
|
5 (T1U)--O -5.422282 14.774447
|
||
|
6 (A1G)--O -0.836376 1.887896
|
||
|
7 (T1U)--O -0.392070 1.362772
|
||
|
8 (T1U)--O -0.392070 1.362772
|
||
|
9 (T1U)--O -0.392070 1.362772
|
||
|
10 (A1G)--V 0.088124 0.291295
|
||
|
11 (T1U)--V 0.101043 0.200958
|
||
|
12 (T1U)--V 0.101043 0.200958
|
||
|
13 (T1U)--V 0.101043 0.200958
|
||
|
14 (EG)--V 0.258071 0.421364
|
||
|
15 (T2G)--V 0.258071 0.421364
|
||
|
16 (T2G)--V 0.258071 0.421364
|
||
|
17 (T2G)--V 0.258071 0.421364
|
||
|
18 (EG)--V 0.258071 0.421364
|
||
|
19 (T1U)--V 0.676972 2.426264
|
||
|
20 (T1U)--V 0.676972 2.426264
|
||
|
21 (T1U)--V 0.676972 2.426264
|
||
|
22 (A1G)--V 0.704072 2.354133
|
||
|
23 (EG)--V 0.852914 1.495570
|
||
|
24 (T2G)--V 0.852914 1.495570
|
||
|
25 (EG)--V 0.852914 1.495570
|
||
|
26 (T2G)--V 0.852914 1.495570
|
||
|
27 (T2G)--V 0.852914 1.495570
|
||
|
Total kinetic energy from orbitals= 3.447743998976D+02
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 P(31) 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
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 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 0.0000 0.0000 1.0000
|
||
|
1 P(31) Bbb 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Wed Apr 3 23:29:37 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\P1(4)\LOOS\03-Apr-20
|
||
|
19\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,4\P\\Version=ES
|
||
|
64L-G09RevD.01\State=4-A1G\HF=-340.7098141\MP2=-340.7767952\MP3=-340.7
|
||
|
929517\PUHF=-340.7098141\PMP2-0=-340.7767952\MP4SDQ=-340.7955021\CCSD=
|
||
|
-340.7951348\CCSD(T)=-340.796698\RMSD=1.465e-09\PG=OH [O(P1)]\\@
|
||
|
|
||
|
|
||
|
IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL
|
||
|
QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS.
|
||
|
|
||
|
-- EYRING, WALTER, & KIMBALL, 1944
|
||
|
Job cpu time: 0 days 0 hours 0 minutes 8.4 seconds.
|
||
|
File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Wed Apr 3 23:29:37 2019.
|