1224 lines
69 KiB
Plaintext
1224 lines
69 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=N2.inp
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Output=N2.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39967.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39968.
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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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26-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) 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=16,11=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 Tue Mar 26 00:00:37 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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N
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N 1 NN
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Variables:
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NN 1.09879
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NAtoms= 2 NQM= 2 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
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IAtWgt= 14 14
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AtmWgt= 14.0030740 14.0030740
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NucSpn= 2 2
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AtZEff= 0.0000000 0.0000000
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NQMom= 2.0440000 2.0440000
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NMagM= 0.4037610 0.4037610
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AtZNuc= 7.0000000 7.0000000
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Leave Link 101 at Tue Mar 26 00:00:37 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 7 0 0.000000 0.000000 0.000000
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2 7 0 0.000000 0.000000 1.098792
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---------------------------------------------------------------------
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Stoichiometry N2
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Framework group D*H[C*(N.N)]
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Deg. of freedom 1
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Full point group D*H NOp 8
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Largest Abelian subgroup D2H NOp 8
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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 7 0 0.000000 0.000000 0.549396
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2 7 0 0.000000 0.000000 -0.549396
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 59.7851039 59.7851039
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Leave Link 202 at Tue Mar 26 00:00:37 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: CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 4 primitive shells out of 44 were deleted.
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AO basis set (Overlap normalization):
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Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.038207789530
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0.9046000000D+04 0.7017087426D-03
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0.1357000000D+04 0.5402998803D-02
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0.3093000000D+03 0.2747295103D-01
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0.8773000000D+02 0.1035145797D+00
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0.2856000000D+02 0.2795865786D+00
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0.1021000000D+02 0.4513172405D+00
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0.3838000000D+01 0.2806268749D+00
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Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.038207789530
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0.9046000000D+04 0.7774467966D-05
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0.3093000000D+03 0.3007420716D-03
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0.8773000000D+02 -0.2800165487D-02
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0.2856000000D+02 -0.9897085049D-02
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0.1021000000D+02 -0.1143311135D+00
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0.3838000000D+01 -0.1181623826D+00
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0.7466000000D+00 0.1097868854D+01
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Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.038207789530
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0.2248000000D+00 0.1000000000D+01
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Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.038207789530
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0.1355000000D+02 0.5890567677D-01
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0.2917000000D+01 0.3204611067D+00
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0.7973000000D+00 0.7530420618D+00
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Atom N1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 1.038207789530
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0.2185000000D+00 0.1000000000D+01
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Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.038207789530
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0.8170000000D+00 0.1000000000D+01
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Atom N2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.038207789530
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0.9046000000D+04 0.7017087426D-03
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0.1357000000D+04 0.5402998803D-02
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0.3093000000D+03 0.2747295103D-01
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0.8773000000D+02 0.1035145797D+00
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0.2856000000D+02 0.2795865786D+00
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0.1021000000D+02 0.4513172405D+00
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0.3838000000D+01 0.2806268749D+00
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Atom N2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -1.038207789530
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0.9046000000D+04 0.7774467966D-05
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0.3093000000D+03 0.3007420716D-03
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0.8773000000D+02 -0.2800165487D-02
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0.2856000000D+02 -0.9897085049D-02
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0.1021000000D+02 -0.1143311135D+00
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0.3838000000D+01 -0.1181623826D+00
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0.7466000000D+00 0.1097868854D+01
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Atom N2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -1.038207789530
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0.2248000000D+00 0.1000000000D+01
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Atom N2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.038207789530
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0.1355000000D+02 0.5890567677D-01
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0.2917000000D+01 0.3204611067D+00
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0.7973000000D+00 0.7530420618D+00
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Atom N2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -1.038207789530
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0.2185000000D+00 0.1000000000D+01
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Atom N2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.038207789530
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0.8170000000D+00 0.1000000000D+01
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There are 8 symmetry adapted cartesian basis functions of AG symmetry.
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There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 3 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 3 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 1 symmetry adapted cartesian basis functions of AU symmetry.
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There are 8 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 3 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 3 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 7 symmetry adapted basis functions of AG symmetry.
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There are 1 symmetry adapted basis functions of B1G symmetry.
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There are 3 symmetry adapted basis functions of B2G symmetry.
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There are 3 symmetry adapted basis functions of B3G symmetry.
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There are 1 symmetry adapted basis functions of AU symmetry.
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There are 7 symmetry adapted basis functions of B1U symmetry.
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There are 3 symmetry adapted basis functions of B2U symmetry.
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There are 3 symmetry adapted basis functions of B3U symmetry.
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28 basis functions, 66 primitive gaussians, 30 cartesian basis functions
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7 alpha electrons 7 beta electrons
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nuclear repulsion energy 23.5983588710 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= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Tue Mar 26 00:00:37 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= 28 RedAO= T EigKep= 8.73D-03 NBF= 7 1 3 3 1 7 3 3
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NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 3 3 1 7 3 3
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Leave Link 302 at Tue Mar 26 00:00:37 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 Tue Mar 26 00:00:37 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.19D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -108.911666850921
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG)
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Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG)
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(PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU)
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(DLTU) (SGG) (PIG) (PIG) (SGU)
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The electronic state of the initial guess is 1-SGG.
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Leave Link 401 at Tue Mar 26 00:00:37 2019, MaxMem= 33554432 cpu: 0.1
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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=942495.
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IVT= 21794 IEndB= 21794 NGot= 33554432 MDV= 33507269
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LenX= 33507269 LenY= 33505928
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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= 406 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= -108.935241325810
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DIIS: error= 4.56D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -108.935241325810 IErMin= 1 ErrMin= 4.56D-02
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ErrMax= 4.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-02 BMatP= 4.06D-02
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IDIUse=3 WtCom= 5.44D-01 WtEn= 4.56D-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= 0.795 Goal= None Shift= 0.000
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GapD= 0.795 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=4.01D-03 MaxDP=2.66D-02 OVMax= 4.01D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -108.953285511351 Delta-E= -0.018044185541 Rises=F Damp=F
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DIIS: error= 5.71D-03 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -108.953285511351 IErMin= 2 ErrMin= 5.71D-03
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ErrMax= 5.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-04 BMatP= 4.06D-02
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IDIUse=3 WtCom= 9.43D-01 WtEn= 5.71D-02
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Coeff-Com: -0.426D-01 0.104D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.401D-01 0.104D+01
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Gap= 0.784 Goal= None Shift= 0.000
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RMSDP=1.05D-03 MaxDP=1.17D-02 DE=-1.80D-02 OVMax= 8.55D-03
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|
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Cycle 3 Pass 1 IDiag 1:
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E= -108.953929924649 Delta-E= -0.000644413298 Rises=F Damp=F
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DIIS: error= 1.66D-03 at cycle 3 NSaved= 3.
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||
|
NSaved= 3 IEnMin= 3 EnMin= -108.953929924649 IErMin= 3 ErrMin= 1.66D-03
|
||
|
ErrMax= 1.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-05 BMatP= 7.70D-04
|
||
|
IDIUse=3 WtCom= 9.83D-01 WtEn= 1.66D-02
|
||
|
Coeff-Com: -0.137D-01 0.827D-01 0.931D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.134D-01 0.813D-01 0.932D+00
|
||
|
Gap= 0.783 Goal= None Shift= 0.000
|
||
|
RMSDP=1.78D-04 MaxDP=1.24D-03 DE=-6.44D-04 OVMax= 2.14D-03
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -108.953971978895 Delta-E= -0.000042054246 Rises=F Damp=F
|
||
|
DIIS: error= 3.38D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -108.953971978895 IErMin= 4 ErrMin= 3.38D-04
|
||
|
ErrMax= 3.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-06 BMatP= 3.31D-05
|
||
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.38D-03
|
||
|
Coeff-Com: 0.369D-02-0.576D-01-0.158D+00 0.121D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.368D-02-0.574D-01-0.157D+00 0.121D+01
|
||
|
Gap= 0.783 Goal= None Shift= 0.000
|
||
|
RMSDP=7.25D-05 MaxDP=5.53D-04 DE=-4.21D-05 OVMax= 5.65D-04
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -108.953974607215 Delta-E= -0.000002628320 Rises=F Damp=F
|
||
|
DIIS: error= 2.40D-05 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -108.953974607215 IErMin= 5 ErrMin= 2.40D-05
|
||
|
ErrMax= 2.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-09 BMatP= 1.93D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.112D-03 0.233D-02 0.149D-02-0.623D-01 0.106D+01
|
||
|
Coeff: -0.112D-03 0.233D-02 0.149D-02-0.623D-01 0.106D+01
|
||
|
Gap= 0.783 Goal= None Shift= 0.000
|
||
|
RMSDP=5.44D-06 MaxDP=4.75D-05 DE=-2.63D-06 OVMax= 3.32D-05
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -108.953974618258 Delta-E= -0.000000011043 Rises=F Damp=F
|
||
|
DIIS: error= 4.30D-06 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -108.953974618258 IErMin= 6 ErrMin= 4.30D-06
|
||
|
ErrMax= 4.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-10 BMatP= 7.19D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.225D-04 0.408D-03 0.151D-02-0.517D-02-0.236D+00 0.124D+01
|
||
|
Coeff: -0.225D-04 0.408D-03 0.151D-02-0.517D-02-0.236D+00 0.124D+01
|
||
|
Gap= 0.783 Goal= None Shift= 0.000
|
||
|
RMSDP=1.44D-06 MaxDP=1.29D-05 DE=-1.10D-08 OVMax= 1.05D-05
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -108.953974618718 Delta-E= -0.000000000460 Rises=F Damp=F
|
||
|
DIIS: error= 3.94D-07 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -108.953974618718 IErMin= 7 ErrMin= 3.94D-07
|
||
|
ErrMax= 3.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-12 BMatP= 2.89D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.788D-05-0.145D-03-0.431D-03 0.240D-02 0.411D-01-0.272D+00
|
||
|
Coeff-Com: 0.123D+01
|
||
|
Coeff: 0.788D-05-0.145D-03-0.431D-03 0.240D-02 0.411D-01-0.272D+00
|
||
|
Coeff: 0.123D+01
|
||
|
Gap= 0.783 Goal= None Shift= 0.000
|
||
|
RMSDP=9.34D-08 MaxDP=7.89D-07 DE=-4.60D-10 OVMax= 8.20D-07
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -108.953974618721 Delta-E= -0.000000000003 Rises=F Damp=F
|
||
|
DIIS: error= 2.57D-08 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -108.953974618721 IErMin= 8 ErrMin= 2.57D-08
|
||
|
ErrMax= 2.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-14 BMatP= 1.98D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.922D-06 0.172D-04 0.526D-04-0.320D-03-0.326D-02 0.258D-01
|
||
|
Coeff-Com: -0.185D+00 0.116D+01
|
||
|
Coeff: -0.922D-06 0.172D-04 0.526D-04-0.320D-03-0.326D-02 0.258D-01
|
||
|
Coeff: -0.185D+00 0.116D+01
|
||
|
Gap= 0.783 Goal= None Shift= 0.000
|
||
|
RMSDP=6.11D-09 MaxDP=3.67D-08 DE=-3.07D-12 OVMax= 4.41D-08
|
||
|
|
||
|
SCF Done: E(ROHF) = -108.953974619 A.U. after 8 cycles
|
||
|
NFock= 8 Conv=0.61D-08 -V/T= 2.0023
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 1.087078528021D+02 PE=-3.028994378487D+02 EE= 6.163925155688D+01
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Tue Mar 26 00:00:38 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
ExpMin= 2.19D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
Largest valence mixing into a core orbital is 1.17D-04
|
||
|
Largest core mixing into a valence orbital is 7.00D-05
|
||
|
Largest valence mixing into a core orbital is 1.17D-04
|
||
|
Largest core mixing into a valence orbital is 7.00D-05
|
||
|
Range of M.O.s used for correlation: 3 28
|
||
|
NBasis= 28 NAE= 7 NBE= 7 NFC= 2 NFV= 0
|
||
|
NROrb= 26 NOA= 5 NOB= 5 NVA= 21 NVB= 21
|
||
|
Singles contribution to E2= -0.3767242052D-16
|
||
|
Leave Link 801 at Tue Mar 26 00:00:38 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 4 MOrb= 5 LenV= 33371258
|
||
|
LASXX= 4769 LTotXX= 4769 LenRXX= 10489
|
||
|
LTotAB= 5720 MaxLAS= 36660 LenRXY= 0
|
||
|
NonZer= 15258 LenScr= 720896 LnRSAI= 36660
|
||
|
LnScr1= 720896 LExtra= 0 Total= 1488941
|
||
|
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= 33371258
|
||
|
LASXX= 4769 LTotXX= 4769 LenRXX= 8489
|
||
|
LTotAB= 3720 MaxLAS= 36660 LenRXY= 0
|
||
|
NonZer= 13258 LenScr= 720896 LnRSAI= 36660
|
||
|
LnScr1= 720896 LExtra= 0 Total= 1486941
|
||
|
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 = 0.1430930004D-01 E2= -0.4094208792D-01
|
||
|
alpha-beta T2 = 0.7880981635D-01 E2= -0.2247419825D+00
|
||
|
beta-beta T2 = 0.1430930004D-01 E2= -0.4094208792D-01
|
||
|
ANorm= 0.1052344248D+01
|
||
|
E2 = -0.3066261583D+00 EUMP2 = -0.10926060077703D+03
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.10895397462D+03 E(PMP2)= -0.10926060078D+03
|
||
|
Leave Link 804 at Tue Mar 26 00:00:38 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
Frozen-core window: NFC= 2 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=906303.
|
||
|
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= 406 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)= 0.14089300D-02
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 6.1432809D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3007686783
|
||
|
E3= 0.45626246D-02 EROMP3= -0.10925603815D+03
|
||
|
E4(SDQ)= -0.87775873D-02 ROMP4(SDQ)= -0.10926481574D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.30065460 E(Corr)= -109.25462922
|
||
|
NORM(A)= 0.10499792D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 3.7169672D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2998997979
|
||
|
DE(Corr)= -0.29582987 E(CORR)= -109.24980449 Delta= 4.82D-03
|
||
|
NORM(A)= 0.10494542D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 3.1032182D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3058194965
|
||
|
DE(Corr)= -0.29794963 E(CORR)= -109.25192425 Delta=-2.12D-03
|
||
|
NORM(A)= 0.10525079D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 1.2819859D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3100021651
|
||
|
DE(Corr)= -0.30457531 E(CORR)= -109.25854993 Delta=-6.63D-03
|
||
|
NORM(A)= 0.10570364D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 3.2902896D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3093178207
|
||
|
DE(Corr)= -0.31059868 E(CORR)= -109.26457330 Delta=-6.02D-03
|
||
|
NORM(A)= 0.10561524D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 1.3022452D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3094571524
|
||
|
DE(Corr)= -0.30902176 E(CORR)= -109.26299638 Delta= 1.58D-03
|
||
|
NORM(A)= 0.10564599D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 6.0541874D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3095091671
|
||
|
DE(Corr)= -0.30951323 E(CORR)= -109.26348785 Delta=-4.91D-04
|
||
|
NORM(A)= 0.10564849D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 1.3522807D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3095089473
|
||
|
DE(Corr)= -0.30950904 E(CORR)= -109.26348365 Delta= 4.19D-06
|
||
|
NORM(A)= 0.10564851D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 2.2211924D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3095092674
|
||
|
DE(Corr)= -0.30950925 E(CORR)= -109.26348387 Delta=-2.14D-07
|
||
|
NORM(A)= 0.10564852D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 5.2781681D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.3095092616
|
||
|
DE(Corr)= -0.30950923 E(CORR)= -109.26348385 Delta= 2.09D-08
|
||
|
NORM(A)= 0.10564852D+01
|
||
|
CI/CC converged in 10 iterations to DelEn= 2.09D-08 Conv= 1.00D-07 ErrA1= 5.28D-06 Conv= 1.00D-05
|
||
|
Dominant configurations:
|
||
|
***********************
|
||
|
Spin Case I J A B Value
|
||
|
ABAB 7 7 9 9 -0.104217D+00
|
||
|
ABAB 6 6 8 8 -0.104217D+00
|
||
|
Largest amplitude= 1.04D-01
|
||
|
Time for triples= 6.26 seconds.
|
||
|
T4(CCSD)= -0.12572068D-01
|
||
|
T5(CCSD)= 0.58326080D-03
|
||
|
CCSD(T)= -0.10927547265D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Tue Mar 26 00:01:00 2019, MaxMem= 33554432 cpu: 10.1
|
||
|
(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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
|
||
|
Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG)
|
||
|
(PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU)
|
||
|
(DLTU) (SGG) (PIG) (PIG) (SGU)
|
||
|
The electronic state is 1-SGG.
|
||
|
Alpha occ. eigenvalues -- -15.68678 -15.68340 -1.47039 -0.77446 -0.62613
|
||
|
Alpha occ. eigenvalues -- -0.60769 -0.60769
|
||
|
Alpha virt. eigenvalues -- 0.17507 0.17507 0.59428 0.82050 0.87253
|
||
|
Alpha virt. eigenvalues -- 0.87253 0.99211 1.05079 1.05079 1.14270
|
||
|
Alpha virt. eigenvalues -- 1.64208 1.75775 1.75775 1.88092 1.88092
|
||
|
Alpha virt. eigenvalues -- 2.29822 2.29822 2.87323 2.99522 2.99522
|
||
|
Alpha virt. eigenvalues -- 3.28135
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
|
||
|
Eigenvalues -- -15.68678 -15.68340 -1.47039 -0.77446 -0.62613
|
||
|
1 1 N 1S 0.70491 0.70543 -0.15745 -0.14251 -0.05426
|
||
|
2 2S 0.01032 0.01161 0.33292 0.32662 0.09566
|
||
|
3 3S -0.00160 -0.00459 0.19434 0.42195 0.33041
|
||
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 4PZ -0.00137 -0.00236 -0.21756 0.21572 0.45429
|
||
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 5PZ 0.00058 0.00138 -0.03632 0.11398 0.21341
|
||
|
10 6D 0 0.00040 0.00121 0.02852 -0.01341 -0.02498
|
||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 2 N 1S 0.70491 -0.70543 -0.15745 0.14251 -0.05426
|
||
|
16 2S 0.01032 -0.01161 0.33292 -0.32662 0.09566
|
||
|
17 3S -0.00160 0.00459 0.19434 -0.42195 0.33041
|
||
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 4PZ 0.00137 -0.00236 0.21756 0.21572 -0.45429
|
||
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 5PZ -0.00058 0.00138 0.03632 0.11398 -0.21341
|
||
|
24 6D 0 0.00040 -0.00121 0.02852 0.01341 -0.02498
|
||
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
(PIU)--O (PIU)--O (PIG)--V (PIG)--V (SGU)--V
|
||
|
Eigenvalues -- -0.60769 -0.60769 0.17507 0.17507 0.59428
|
||
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.10592
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.16786
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 3.92943
|
||
|
4 4PX 0.42635 0.00000 0.42789 0.00000 0.00000
|
||
|
5 4PY 0.00000 0.42635 0.00000 0.42789 0.00000
|
||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 -0.06131
|
||
|
7 5PX 0.25717 0.00000 0.67648 0.00000 0.00000
|
||
|
8 5PY 0.00000 0.25717 0.00000 0.67648 0.00000
|
||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 -2.62842
|
||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.05363
|
||
|
11 6D+1 -0.04751 0.00000 0.01297 0.00000 0.00000
|
||
|
12 6D-1 0.00000 -0.04751 0.00000 0.01297 0.00000
|
||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.10592
|
||
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.16786
|
||
|
17 3S 0.00000 0.00000 0.00000 0.00000 -3.92943
|
||
|
18 4PX 0.42635 0.00000 -0.42789 0.00000 0.00000
|
||
|
19 4PY 0.00000 0.42635 0.00000 -0.42789 0.00000
|
||
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.06131
|
||
|
21 5PX 0.25717 0.00000 -0.67648 0.00000 0.00000
|
||
|
22 5PY 0.00000 0.25717 0.00000 -0.67648 0.00000
|
||
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 -2.62842
|
||
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.05363
|
||
|
25 6D+1 0.04751 0.00000 0.01297 0.00000 0.00000
|
||
|
26 6D-1 0.00000 0.04751 0.00000 0.01297 0.00000
|
||
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
(SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V
|
||
|
Eigenvalues -- 0.82050 0.87253 0.87253 0.99211 1.05079
|
||
|
1 1 N 1S 0.02278 0.00000 0.00000 -0.03709 0.00000
|
||
|
2 2S 0.30262 0.00000 0.00000 1.04132 0.00000
|
||
|
3 3S -0.00243 0.00000 0.00000 -0.93367 0.00000
|
||
|
4 4PX 0.00000 0.64263 0.00000 0.00000 -0.73259
|
||
|
5 4PY 0.00000 0.00000 0.64263 0.00000 0.00000
|
||
|
6 4PZ -0.46064 0.00000 0.00000 0.26873 0.00000
|
||
|
7 5PX 0.00000 -0.61994 0.00000 0.00000 1.15662
|
||
|
8 5PY 0.00000 0.00000 -0.61994 0.00000 0.00000
|
||
|
9 5PZ 0.94525 0.00000 0.00000 -0.18137 0.00000
|
||
|
10 6D 0 0.07172 0.00000 0.00000 0.06371 0.00000
|
||
|
11 6D+1 0.00000 -0.10340 0.00000 0.00000 -0.06834
|
||
|
12 6D-1 0.00000 0.00000 -0.10340 0.00000 0.00000
|
||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 2 N 1S 0.02278 0.00000 0.00000 -0.03709 0.00000
|
||
|
16 2S 0.30262 0.00000 0.00000 1.04132 0.00000
|
||
|
17 3S -0.00243 0.00000 0.00000 -0.93367 0.00000
|
||
|
18 4PX 0.00000 0.64263 0.00000 0.00000 0.73259
|
||
|
19 4PY 0.00000 0.00000 0.64263 0.00000 0.00000
|
||
|
20 4PZ 0.46064 0.00000 0.00000 -0.26873 0.00000
|
||
|
21 5PX 0.00000 -0.61994 0.00000 0.00000 -1.15662
|
||
|
22 5PY 0.00000 0.00000 -0.61994 0.00000 0.00000
|
||
|
23 5PZ -0.94525 0.00000 0.00000 0.18137 0.00000
|
||
|
24 6D 0 0.07172 0.00000 0.00000 0.06371 0.00000
|
||
|
25 6D+1 0.00000 0.10340 0.00000 0.00000 -0.06834
|
||
|
26 6D-1 0.00000 0.00000 0.10340 0.00000 0.00000
|
||
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
(PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)--
|
||
|
Eigenvalues -- 1.05079 1.14270 1.64208 1.75775 1.75775
|
||
|
1 1 N 1S 0.00000 0.04388 -0.00423 0.00000 0.00000
|
||
|
2 2S 0.00000 0.22555 -1.44316 0.00000 0.00000
|
||
|
3 3S 0.00000 -0.63148 6.08031 0.00000 0.00000
|
||
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 4PY -0.73259 0.00000 0.00000 0.00000 0.00000
|
||
|
6 4PZ 0.00000 0.75608 0.12789 0.00000 0.00000
|
||
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 5PY 1.15662 0.00000 0.00000 0.00000 0.00000
|
||
|
9 5PZ 0.00000 -0.19578 -2.73193 0.00000 0.00000
|
||
|
10 6D 0 0.00000 0.23020 0.21621 0.00000 0.00000
|
||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 6D-1 -0.06834 0.00000 0.00000 0.00000 0.00000
|
||
|
13 6D+2 0.00000 0.00000 0.00000 0.65321 0.00000
|
||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.65321
|
||
|
15 2 N 1S 0.00000 -0.04388 0.00423 0.00000 0.00000
|
||
|
16 2S 0.00000 -0.22555 1.44316 0.00000 0.00000
|
||
|
17 3S 0.00000 0.63148 -6.08031 0.00000 0.00000
|
||
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 4PY 0.73259 0.00000 0.00000 0.00000 0.00000
|
||
|
20 4PZ 0.00000 0.75608 0.12789 0.00000 0.00000
|
||
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 5PY -1.15662 0.00000 0.00000 0.00000 0.00000
|
||
|
23 5PZ 0.00000 -0.19578 -2.73193 0.00000 0.00000
|
||
|
24 6D 0 0.00000 -0.23020 -0.21621 0.00000 0.00000
|
||
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 6D-1 -0.06834 0.00000 0.00000 0.00000 0.00000
|
||
|
27 6D+2 0.00000 0.00000 0.00000 0.65321 0.00000
|
||
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.65321
|
||
|
21 22 23 24 25
|
||
|
(PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V
|
||
|
Eigenvalues -- 1.88092 1.88092 2.29822 2.29822 2.87323
|
||
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.06090
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.73059
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.32881
|
||
|
4 4PX 0.00000 0.28894 0.00000 0.00000 0.00000
|
||
|
5 4PY 0.28894 0.00000 0.00000 0.00000 0.00000
|
||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.36633
|
||
|
7 5PX 0.00000 -0.06879 0.00000 0.00000 0.00000
|
||
|
8 5PY -0.06879 0.00000 0.00000 0.00000 0.00000
|
||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 -0.54943
|
||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.83441
|
||
|
11 6D+1 0.00000 0.59537 0.00000 0.00000 0.00000
|
||
|
12 6D-1 0.59537 0.00000 0.00000 0.00000 0.00000
|
||
|
13 6D+2 0.00000 0.00000 0.00000 0.77701 0.00000
|
||
|
14 6D-2 0.00000 0.00000 0.77701 0.00000 0.00000
|
||
|
15 2 N 1S 0.00000 0.00000 0.00000 0.00000 -0.06090
|
||
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.73059
|
||
|
17 3S 0.00000 0.00000 0.00000 0.00000 0.32881
|
||
|
18 4PX 0.00000 0.28894 0.00000 0.00000 0.00000
|
||
|
19 4PY 0.28894 0.00000 0.00000 0.00000 0.00000
|
||
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.36633
|
||
|
21 5PX 0.00000 -0.06879 0.00000 0.00000 0.00000
|
||
|
22 5PY -0.06879 0.00000 0.00000 0.00000 0.00000
|
||
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.54943
|
||
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.83441
|
||
|
25 6D+1 0.00000 -0.59537 0.00000 0.00000 0.00000
|
||
|
26 6D-1 -0.59537 0.00000 0.00000 0.00000 0.00000
|
||
|
27 6D+2 0.00000 0.00000 0.00000 -0.77701 0.00000
|
||
|
28 6D-2 0.00000 0.00000 -0.77701 0.00000 0.00000
|
||
|
26 27 28
|
||
|
(PIG)--V (PIG)--V (SGU)--V
|
||
|
Eigenvalues -- 2.99522 2.99522 3.28135
|
||
|
1 1 N 1S 0.00000 0.00000 -0.03537
|
||
|
2 2S 0.00000 0.00000 0.47896
|
||
|
3 3S 0.00000 0.00000 3.21791
|
||
|
4 4PX -0.24184 0.00000 0.00000
|
||
|
5 4PY 0.00000 -0.24184 0.00000
|
||
|
6 4PZ 0.00000 0.00000 -1.06966
|
||
|
7 5PX -0.46300 0.00000 0.00000
|
||
|
8 5PY 0.00000 -0.46300 0.00000
|
||
|
9 5PZ 0.00000 0.00000 -1.63265
|
||
|
10 6D 0 0.00000 0.00000 1.19994
|
||
|
11 6D+1 1.10250 0.00000 0.00000
|
||
|
12 6D-1 0.00000 1.10250 0.00000
|
||
|
13 6D+2 0.00000 0.00000 0.00000
|
||
|
14 6D-2 0.00000 0.00000 0.00000
|
||
|
15 2 N 1S 0.00000 0.00000 0.03537
|
||
|
16 2S 0.00000 0.00000 -0.47896
|
||
|
17 3S 0.00000 0.00000 -3.21791
|
||
|
18 4PX 0.24184 0.00000 0.00000
|
||
|
19 4PY 0.00000 0.24184 0.00000
|
||
|
20 4PZ 0.00000 0.00000 -1.06966
|
||
|
21 5PX 0.46300 0.00000 0.00000
|
||
|
22 5PY 0.00000 0.46300 0.00000
|
||
|
23 5PZ 0.00000 0.00000 -1.63265
|
||
|
24 6D 0 0.00000 0.00000 -1.19994
|
||
|
25 6D+1 1.10250 0.00000 0.00000
|
||
|
26 6D-1 0.00000 1.10250 0.00000
|
||
|
27 6D+2 0.00000 0.00000 0.00000
|
||
|
28 6D-2 0.00000 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 N 1S 1.04257
|
||
|
2 2S -0.08869 0.22691
|
||
|
3 3S -0.11303 0.23405 0.32500
|
||
|
4 4PX 0.00000 0.00000 0.00000 0.18178
|
||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.18178
|
||
|
6 4PZ -0.02377 0.04145 0.19885 0.00000 0.00000
|
||
|
7 5PX 0.00000 0.00000 0.00000 0.10964 0.00000
|
||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.10964
|
||
|
9 5PZ -0.02072 0.04558 0.11154 0.00000 0.00000
|
||
|
10 6D 0 -0.00009 0.00274 -0.00837 0.00000 0.00000
|
||
|
11 6D+1 0.00000 0.00000 0.00000 -0.02026 0.00000
|
||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.02026
|
||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 2 N 1S 0.00670 -0.01197 0.01372 0.00000 0.00000
|
||
|
16 2S -0.01197 0.01328 -0.04147 0.00000 0.00000
|
||
|
17 3S 0.01372 -0.04147 -0.03112 0.00000 0.00000
|
||
|
18 4PX 0.00000 0.00000 0.00000 0.18178 0.00000
|
||
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.18178
|
||
|
20 4PZ -0.04105 0.09942 -0.01678 0.00000 0.00000
|
||
|
21 5PX 0.00000 0.00000 0.00000 0.10964 0.00000
|
||
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.10964
|
||
|
23 5PZ -0.00982 0.02891 -0.01536 0.00000 0.00000
|
||
|
24 6D 0 -0.00562 0.01148 0.00295 0.00000 0.00000
|
||
|
25 6D+1 0.00000 0.00000 0.00000 0.02026 0.00000
|
||
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.02026
|
||
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 4PZ 0.30025
|
||
|
7 5PX 0.00000 0.06613
|
||
|
8 5PY 0.00000 0.00000 0.06613
|
||
|
9 5PZ 0.12944 0.00000 0.00000 0.05986
|
||
|
10 6D 0 -0.02045 0.00000 0.00000 -0.00789 0.00162
|
||
|
11 6D+1 0.00000 -0.01222 0.00000 0.00000 0.00000
|
||
|
12 6D-1 0.00000 0.00000 -0.01222 0.00000 0.00000
|
||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 2 N 1S 0.04105 0.00000 0.00000 0.00982 -0.00562
|
||
|
16 2S -0.09942 0.00000 0.00000 -0.02891 0.01148
|
||
|
17 3S 0.01678 0.00000 0.00000 0.01536 0.00295
|
||
|
18 4PX 0.00000 0.10964 0.00000 0.00000 0.00000
|
||
|
19 4PY 0.00000 0.00000 0.10964 0.00000 0.00000
|
||
|
20 4PZ -0.20717 0.00000 0.00000 -0.08026 0.01466
|
||
|
21 5PX 0.00000 0.06613 0.00000 0.00000 0.00000
|
||
|
22 5PY 0.00000 0.00000 0.06613 0.00000 0.00000
|
||
|
23 5PZ -0.08026 0.00000 0.00000 -0.03387 0.00484
|
||
|
24 6D 0 -0.01466 0.00000 0.00000 -0.00484 0.00126
|
||
|
25 6D+1 0.00000 0.01222 0.00000 0.00000 0.00000
|
||
|
26 6D-1 0.00000 0.00000 0.01222 0.00000 0.00000
|
||
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 6D+1 0.00226
|
||
|
12 6D-1 0.00000 0.00226
|
||
|
13 6D+2 0.00000 0.00000 0.00000
|
||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
15 2 N 1S 0.00000 0.00000 0.00000 0.00000 1.04257
|
||
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.08869
|
||
|
17 3S 0.00000 0.00000 0.00000 0.00000 -0.11303
|
||
|
18 4PX -0.02026 0.00000 0.00000 0.00000 0.00000
|
||
|
19 4PY 0.00000 -0.02026 0.00000 0.00000 0.00000
|
||
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.02377
|
||
|
21 5PX -0.01222 0.00000 0.00000 0.00000 0.00000
|
||
|
22 5PY 0.00000 -0.01222 0.00000 0.00000 0.00000
|
||
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.02072
|
||
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00009
|
||
|
25 6D+1 -0.00226 0.00000 0.00000 0.00000 0.00000
|
||
|
26 6D-1 0.00000 -0.00226 0.00000 0.00000 0.00000
|
||
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 2S 0.22691
|
||
|
17 3S 0.23405 0.32500
|
||
|
18 4PX 0.00000 0.00000 0.18178
|
||
|
19 4PY 0.00000 0.00000 0.00000 0.18178
|
||
|
20 4PZ -0.04145 -0.19885 0.00000 0.00000 0.30025
|
||
|
21 5PX 0.00000 0.00000 0.10964 0.00000 0.00000
|
||
|
22 5PY 0.00000 0.00000 0.00000 0.10964 0.00000
|
||
|
23 5PZ -0.04558 -0.11154 0.00000 0.00000 0.12944
|
||
|
24 6D 0 0.00274 -0.00837 0.00000 0.00000 0.02045
|
||
|
25 6D+1 0.00000 0.00000 0.02026 0.00000 0.00000
|
||
|
26 6D-1 0.00000 0.00000 0.00000 0.02026 0.00000
|
||
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 5PX 0.06613
|
||
|
22 5PY 0.00000 0.06613
|
||
|
23 5PZ 0.00000 0.00000 0.05986
|
||
|
24 6D 0 0.00000 0.00000 0.00789 0.00162
|
||
|
25 6D+1 0.01222 0.00000 0.00000 0.00000 0.00226
|
||
|
26 6D-1 0.00000 0.01222 0.00000 0.00000 0.00000
|
||
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28
|
||
|
26 6D-1 0.00226
|
||
|
27 6D+2 0.00000 0.00000
|
||
|
28 6D-2 0.00000 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 N 1S 1.04257
|
||
|
2 2S -0.08869 0.22691
|
||
|
3 3S -0.11303 0.23405 0.32500
|
||
|
4 4PX 0.00000 0.00000 0.00000 0.18178
|
||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.18178
|
||
|
6 4PZ -0.02377 0.04145 0.19885 0.00000 0.00000
|
||
|
7 5PX 0.00000 0.00000 0.00000 0.10964 0.00000
|
||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.10964
|
||
|
9 5PZ -0.02072 0.04558 0.11154 0.00000 0.00000
|
||
|
10 6D 0 -0.00009 0.00274 -0.00837 0.00000 0.00000
|
||
|
11 6D+1 0.00000 0.00000 0.00000 -0.02026 0.00000
|
||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.02026
|
||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 2 N 1S 0.00670 -0.01197 0.01372 0.00000 0.00000
|
||
|
16 2S -0.01197 0.01328 -0.04147 0.00000 0.00000
|
||
|
17 3S 0.01372 -0.04147 -0.03112 0.00000 0.00000
|
||
|
18 4PX 0.00000 0.00000 0.00000 0.18178 0.00000
|
||
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.18178
|
||
|
20 4PZ -0.04105 0.09942 -0.01678 0.00000 0.00000
|
||
|
21 5PX 0.00000 0.00000 0.00000 0.10964 0.00000
|
||
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.10964
|
||
|
23 5PZ -0.00982 0.02891 -0.01536 0.00000 0.00000
|
||
|
24 6D 0 -0.00562 0.01148 0.00295 0.00000 0.00000
|
||
|
25 6D+1 0.00000 0.00000 0.00000 0.02026 0.00000
|
||
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.02026
|
||
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 4PZ 0.30025
|
||
|
7 5PX 0.00000 0.06613
|
||
|
8 5PY 0.00000 0.00000 0.06613
|
||
|
9 5PZ 0.12944 0.00000 0.00000 0.05986
|
||
|
10 6D 0 -0.02045 0.00000 0.00000 -0.00789 0.00162
|
||
|
11 6D+1 0.00000 -0.01222 0.00000 0.00000 0.00000
|
||
|
12 6D-1 0.00000 0.00000 -0.01222 0.00000 0.00000
|
||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 2 N 1S 0.04105 0.00000 0.00000 0.00982 -0.00562
|
||
|
16 2S -0.09942 0.00000 0.00000 -0.02891 0.01148
|
||
|
17 3S 0.01678 0.00000 0.00000 0.01536 0.00295
|
||
|
18 4PX 0.00000 0.10964 0.00000 0.00000 0.00000
|
||
|
19 4PY 0.00000 0.00000 0.10964 0.00000 0.00000
|
||
|
20 4PZ -0.20717 0.00000 0.00000 -0.08026 0.01466
|
||
|
21 5PX 0.00000 0.06613 0.00000 0.00000 0.00000
|
||
|
22 5PY 0.00000 0.00000 0.06613 0.00000 0.00000
|
||
|
23 5PZ -0.08026 0.00000 0.00000 -0.03387 0.00484
|
||
|
24 6D 0 -0.01466 0.00000 0.00000 -0.00484 0.00126
|
||
|
25 6D+1 0.00000 0.01222 0.00000 0.00000 0.00000
|
||
|
26 6D-1 0.00000 0.00000 0.01222 0.00000 0.00000
|
||
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 6D+1 0.00226
|
||
|
12 6D-1 0.00000 0.00226
|
||
|
13 6D+2 0.00000 0.00000 0.00000
|
||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
15 2 N 1S 0.00000 0.00000 0.00000 0.00000 1.04257
|
||
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.08869
|
||
|
17 3S 0.00000 0.00000 0.00000 0.00000 -0.11303
|
||
|
18 4PX -0.02026 0.00000 0.00000 0.00000 0.00000
|
||
|
19 4PY 0.00000 -0.02026 0.00000 0.00000 0.00000
|
||
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.02377
|
||
|
21 5PX -0.01222 0.00000 0.00000 0.00000 0.00000
|
||
|
22 5PY 0.00000 -0.01222 0.00000 0.00000 0.00000
|
||
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.02072
|
||
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00009
|
||
|
25 6D+1 -0.00226 0.00000 0.00000 0.00000 0.00000
|
||
|
26 6D-1 0.00000 -0.00226 0.00000 0.00000 0.00000
|
||
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 2S 0.22691
|
||
|
17 3S 0.23405 0.32500
|
||
|
18 4PX 0.00000 0.00000 0.18178
|
||
|
19 4PY 0.00000 0.00000 0.00000 0.18178
|
||
|
20 4PZ -0.04145 -0.19885 0.00000 0.00000 0.30025
|
||
|
21 5PX 0.00000 0.00000 0.10964 0.00000 0.00000
|
||
|
22 5PY 0.00000 0.00000 0.00000 0.10964 0.00000
|
||
|
23 5PZ -0.04558 -0.11154 0.00000 0.00000 0.12944
|
||
|
24 6D 0 0.00274 -0.00837 0.00000 0.00000 0.02045
|
||
|
25 6D+1 0.00000 0.00000 0.02026 0.00000 0.00000
|
||
|
26 6D-1 0.00000 0.00000 0.00000 0.02026 0.00000
|
||
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 5PX 0.06613
|
||
|
22 5PY 0.00000 0.06613
|
||
|
23 5PZ 0.00000 0.00000 0.05986
|
||
|
24 6D 0 0.00000 0.00000 0.00789 0.00162
|
||
|
25 6D+1 0.01222 0.00000 0.00000 0.00000 0.00226
|
||
|
26 6D-1 0.00000 0.01222 0.00000 0.00000 0.00000
|
||
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28
|
||
|
26 6D-1 0.00226
|
||
|
27 6D+2 0.00000 0.00000
|
||
|
28 6D-2 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 N 1S 2.08514
|
||
|
2 2S -0.03839 0.45382
|
||
|
3 3S -0.04108 0.37226 0.65000
|
||
|
4 4PX 0.00000 0.00000 0.00000 0.36355
|
||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.36355
|
||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PX 0.00000 0.00000 0.00000 0.11450 0.00000
|
||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.11450
|
||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 2 N 1S 0.00000 -0.00059 0.00196 0.00000 0.00000
|
||
|
16 2S -0.00059 0.00598 -0.03168 0.00000 0.00000
|
||
|
17 3S 0.00196 -0.03168 -0.03834 0.00000 0.00000
|
||
|
18 4PX 0.00000 0.00000 0.00000 0.04442 0.00000
|
||
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.04442
|
||
|
20 4PZ -0.00401 0.05861 -0.00814 0.00000 0.00000
|
||
|
21 5PX 0.00000 0.00000 0.00000 0.05383 0.00000
|
||
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.05383
|
||
|
23 5PZ -0.00264 0.03286 -0.01876 0.00000 0.00000
|
||
|
24 6D 0 -0.00132 0.00786 0.00078 0.00000 0.00000
|
||
|
25 6D+1 0.00000 0.00000 0.00000 0.01148 0.00000
|
||
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01148
|
||
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 4PZ 0.60050
|
||
|
7 5PX 0.00000 0.13227
|
||
|
8 5PY 0.00000 0.00000 0.13227
|
||
|
9 5PZ 0.13517 0.00000 0.00000 0.11972
|
||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00324
|
||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 2 N 1S -0.00401 0.00000 0.00000 -0.00264 -0.00132
|
||
|
16 2S 0.05861 0.00000 0.00000 0.03286 0.00786
|
||
|
17 3S -0.00814 0.00000 0.00000 -0.01876 0.00078
|
||
|
18 4PX 0.00000 0.05383 0.00000 0.00000 0.00000
|
||
|
19 4PY 0.00000 0.00000 0.05383 0.00000 0.00000
|
||
|
20 4PZ 0.14086 0.00000 0.00000 0.02000 0.00843
|
||
|
21 5PX 0.00000 0.08258 0.00000 0.00000 0.00000
|
||
|
22 5PY 0.00000 0.00000 0.08258 0.00000 0.00000
|
||
|
23 5PZ 0.02000 0.00000 0.00000 -0.00245 -0.00065
|
||
|
24 6D 0 0.00843 0.00000 0.00000 -0.00065 0.00019
|
||
|
25 6D+1 0.00000 0.00554 0.00000 0.00000 0.00000
|
||
|
26 6D-1 0.00000 0.00000 0.00554 0.00000 0.00000
|
||
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 6D+1 0.00451
|
||
|
12 6D-1 0.00000 0.00451
|
||
|
13 6D+2 0.00000 0.00000 0.00000
|
||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
15 2 N 1S 0.00000 0.00000 0.00000 0.00000 2.08514
|
||
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.03839
|
||
|
17 3S 0.00000 0.00000 0.00000 0.00000 -0.04108
|
||
|
18 4PX 0.01148 0.00000 0.00000 0.00000 0.00000
|
||
|
19 4PY 0.00000 0.01148 0.00000 0.00000 0.00000
|
||
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 5PX 0.00554 0.00000 0.00000 0.00000 0.00000
|
||
|
22 5PY 0.00000 0.00554 0.00000 0.00000 0.00000
|
||
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 6D+1 0.00196 0.00000 0.00000 0.00000 0.00000
|
||
|
26 6D-1 0.00000 0.00196 0.00000 0.00000 0.00000
|
||
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 2S 0.45382
|
||
|
17 3S 0.37226 0.65000
|
||
|
18 4PX 0.00000 0.00000 0.36355
|
||
|
19 4PY 0.00000 0.00000 0.00000 0.36355
|
||
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.60050
|
||
|
21 5PX 0.00000 0.00000 0.11450 0.00000 0.00000
|
||
|
22 5PY 0.00000 0.00000 0.00000 0.11450 0.00000
|
||
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.13517
|
||
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 5PX 0.13227
|
||
|
22 5PY 0.00000 0.13227
|
||
|
23 5PZ 0.00000 0.00000 0.11972
|
||
|
24 6D 0 0.00000 0.00000 0.00000 0.00324
|
||
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00451
|
||
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28
|
||
|
26 6D-1 0.00451
|
||
|
27 6D+2 0.00000 0.00000
|
||
|
28 6D-2 0.00000 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 N 1S 1.99906 0.99953 0.99953 0.00000
|
||
|
2 2S 0.86073 0.43036 0.43036 0.00000
|
||
|
3 3S 0.88700 0.44350 0.44350 0.00000
|
||
|
4 4PX 0.58779 0.29389 0.29389 0.00000
|
||
|
5 4PY 0.58779 0.29389 0.29389 0.00000
|
||
|
6 4PZ 0.95143 0.47571 0.47571 0.00000
|
||
|
7 5PX 0.38872 0.19436 0.19436 0.00000
|
||
|
8 5PY 0.38872 0.19436 0.19436 0.00000
|
||
|
9 5PZ 0.28325 0.14163 0.14163 0.00000
|
||
|
10 6D 0 0.01853 0.00926 0.00926 0.00000
|
||
|
11 6D+1 0.02349 0.01175 0.01175 0.00000
|
||
|
12 6D-1 0.02349 0.01175 0.01175 0.00000
|
||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
15 2 N 1S 1.99906 0.99953 0.99953 0.00000
|
||
|
16 2S 0.86073 0.43036 0.43036 0.00000
|
||
|
17 3S 0.88700 0.44350 0.44350 0.00000
|
||
|
18 4PX 0.58779 0.29389 0.29389 0.00000
|
||
|
19 4PY 0.58779 0.29389 0.29389 0.00000
|
||
|
20 4PZ 0.95143 0.47571 0.47571 0.00000
|
||
|
21 5PX 0.38872 0.19436 0.19436 0.00000
|
||
|
22 5PY 0.38872 0.19436 0.19436 0.00000
|
||
|
23 5PZ 0.28325 0.14163 0.14163 0.00000
|
||
|
24 6D 0 0.01853 0.00926 0.00926 0.00000
|
||
|
25 6D+1 0.02349 0.01175 0.01175 0.00000
|
||
|
26 6D-1 0.02349 0.01175 0.01175 0.00000
|
||
|
27 6D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
28 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2
|
||
|
1 N 6.227000 0.773000
|
||
|
2 N 0.773000 6.227000
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2
|
||
|
1 N 0.000000 0.000000
|
||
|
2 N 0.000000 0.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 N 0.000000 0.000000
|
||
|
2 N 0.000000 0.000000
|
||
|
Sum of Mulliken charges = 0.00000 0.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 N 0.000000 0.000000
|
||
|
2 N 0.000000 0.000000
|
||
|
Electronic spatial extent (au): <R**2>= 38.8425
|
||
|
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= -10.1447 YY= -10.1447 ZZ= -11.6582
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 0.5045 YY= 0.5045 ZZ= -1.0090
|
||
|
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= -8.0859 YYYY= -8.0859 ZZZZ= -30.4873 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -2.6953 XXZZ= -5.9874 YYZZ= -5.9874
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 2.359835887100D+01 E-N=-3.028994379292D+02 KE= 1.087078528021D+02
|
||
|
Symmetry AG KE= 5.336840656130D+01
|
||
|
Symmetry B1G KE= 1.359353751919D-34
|
||
|
Symmetry B2G KE= 4.505998303399D-32
|
||
|
Symmetry B3G KE= 3.357108814627D-32
|
||
|
Symmetry AU KE= 5.143813119983D-34
|
||
|
Symmetry B1U KE= 4.886833426907D+01
|
||
|
Symmetry B2U KE= 3.235555985858D+00
|
||
|
Symmetry B3U KE= 3.235555985858D+00
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (SGG)--O -15.686785 22.117202
|
||
|
2 (SGU)--O -15.683404 22.146064
|
||
|
3 (SGG)--O -1.470388 2.542075
|
||
|
4 (SGU)--O -0.774458 2.288103
|
||
|
5 (SGG)--O -0.626131 2.024926
|
||
|
6 (PIU)--O -0.607687 1.617778
|
||
|
7 (PIU)--O -0.607687 1.617778
|
||
|
8 (PIG)--V 0.175068 1.770542
|
||
|
9 (PIG)--V 0.175068 1.770542
|
||
|
10 (SGU)--V 0.594281 1.531487
|
||
|
11 (SGG)--V 0.820497 1.736233
|
||
|
12 (PIU)--V 0.872530 2.484362
|
||
|
13 (PIU)--V 0.872530 2.484362
|
||
|
14 (SGG)--V 0.992112 2.822027
|
||
|
15 (PIG)--V 1.050787 3.075868
|
||
|
16 (PIG)--V 1.050787 3.075868
|
||
|
17 (SGU)--V 1.142702 3.812122
|
||
|
18 (SGU)--V 1.642082 3.474745
|
||
|
19 (DLTG)--V 1.757754 2.648502
|
||
|
20 (DLTG)--V 1.757754 2.648502
|
||
|
21 (PIU)--V 1.880920 3.088124
|
||
|
22 (PIU)--V 1.880920 3.088124
|
||
|
23 (DLTU)--V 2.298223 3.158054
|
||
|
24 (DLTU)--V 2.298223 3.158054
|
||
|
25 (SGG)--V 2.873235 4.100948
|
||
|
26 (PIG)--V 2.995224 4.024167
|
||
|
27 (PIG)--V 2.995224 4.024167
|
||
|
28 (SGU)--V 3.281351 6.231394
|
||
|
Total kinetic energy from orbitals= 1.087078528021D+02
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 N(14) 0.00000 0.00000 0.00000 0.00000
|
||
|
2 N(14) 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
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 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 N(14) 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 N(14) 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 Tue Mar 26 00:01:00 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\N2\LOOS\26-Mar-2019\0\\#
|
||
|
p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\N\N,1,1.0987918\\Version
|
||
|
=ES64L-G09RevD.01\State=1-SGG\HF=-108.9539746\MP2=-109.2606008\MP3=-10
|
||
|
9.2560382\PUHF=-108.9539746\PMP2-0=-109.2606008\MP4SDQ=-109.2648157\CC
|
||
|
SD=-109.2634838\CCSD(T)=-109.2754727\RMSD=6.105e-09\PG=D*H [C*(N1.N1)]
|
||
|
\\@
|
||
|
|
||
|
|
||
|
A true friend is someone who is there for
|
||
|
you when he'd rather be anywhere else.
|
||
|
-- Len Wein
|
||
|
Job cpu time: 0 days 0 hours 0 minutes 11.4 seconds.
|
||
|
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Tue Mar 26 00:01:00 2019.
|