1284 lines
73 KiB
Plaintext
1284 lines
73 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=NH3.inp
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Output=NH3.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39994.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39995.
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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 00:02:09 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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X 1 1.
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H 1 RNH 2 XNH
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H 1 RNH 2 XNH 3 120. 0
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H 1 RNH 2 XNH 3 240. 0
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Variables:
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RNH 1.01719
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XNH 113.26167
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NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3 4
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IAtWgt= 14 1 1 1
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AtmWgt= 14.0030740 1.0078250 1.0078250 1.0078250
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NucSpn= 2 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 2.0440000 0.0000000 0.0000000 0.0000000
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NMagM= 0.4037610 2.7928460 2.7928460 2.7928460
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AtZNuc= 7.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Tue Mar 26 00:02:09 2019, MaxMem= 33554432 cpu: 0.0
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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 1 0 0.934507 0.000000 -0.401722
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3 1 0 -0.467254 -0.809307 -0.401722
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4 1 0 -0.467254 0.809307 -0.401722
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4
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1 N 0.000000
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2 H 1.017194 0.000000
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3 H 1.017194 1.618614 0.000000
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4 H 1.017194 1.618614 1.618614 0.000000
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Stoichiometry H3N
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Framework group C3V[C3(N),3SGV(H)]
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Deg. of freedom 2
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Full point group C3V NOp 6
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Largest Abelian subgroup CS NOp 2
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Largest concise Abelian subgroup CS 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 0.120516
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2 1 0 0.000000 0.934507 -0.281205
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3 1 0 0.809307 -0.467254 -0.281205
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4 1 0 -0.809307 -0.467254 -0.281205
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---------------------------------------------------------------------
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Rotational constants (GHZ): 293.5703380 293.5703380 191.4014844
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Leave Link 202 at Tue Mar 26 00:02:09 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: 2 primitive shells out of 37 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 0.227743117972
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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 0.227743117972
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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 0.227743117972
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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 0.227743117972
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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 0.227743117972
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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 0.227743117972
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0.8170000000D+00 0.1000000000D+01
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Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 1.765963069361 -0.531400608601
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 1.765963069361 -0.531400608601
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0.1220000000D+00 0.1000000000D+01
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Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 1.765963069361 -0.531400608601
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0.7270000000D+00 0.1000000000D+01
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Atom H3 Shell 10 S 3 bf 20 - 20 1.529368880212 -0.882981534680 -0.531400608601
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H3 Shell 11 S 1 bf 21 - 21 1.529368880212 -0.882981534680 -0.531400608601
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0.1220000000D+00 0.1000000000D+01
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Atom H3 Shell 12 P 1 bf 22 - 24 1.529368880212 -0.882981534680 -0.531400608601
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0.7270000000D+00 0.1000000000D+01
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Atom H4 Shell 13 S 3 bf 25 - 25 -1.529368880212 -0.882981534680 -0.531400608601
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H4 Shell 14 S 1 bf 26 - 26 -1.529368880212 -0.882981534680 -0.531400608601
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0.1220000000D+00 0.1000000000D+01
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Atom H4 Shell 15 P 1 bf 27 - 29 -1.529368880212 -0.882981534680 -0.531400608601
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0.7270000000D+00 0.1000000000D+01
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There are 20 symmetry adapted cartesian basis functions of A' symmetry.
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There are 10 symmetry adapted cartesian basis functions of A" symmetry.
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There are 19 symmetry adapted basis functions of A' symmetry.
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There are 10 symmetry adapted basis functions of A" symmetry.
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29 basis functions, 54 primitive gaussians, 30 cartesian basis functions
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5 alpha electrons 5 beta electrons
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nuclear repulsion energy 11.9056721986 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Tue Mar 26 00:02:09 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 29 RedAO= T EigKep= 3.56D-02 NBF= 19 10
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NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 19 10
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Leave Link 302 at Tue Mar 26 00:02:09 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 00:02:09 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.22D-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= -56.3194241386504
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1) (A1) (E) (E) (A1)
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Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E)
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(A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1)
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(E) (E)
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The electronic state of the initial guess is 1-A1.
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Leave Link 401 at Tue Mar 26 00:02:09 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=954123.
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IVT= 21770 IEndB= 21770 NGot= 33554432 MDV= 33434916
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LenX= 33434916 LenY= 33433575
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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= 435 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= -56.0952852646354
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DIIS: error= 6.97D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -56.0952852646354 IErMin= 1 ErrMin= 6.97D-02
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ErrMax= 6.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-01 BMatP= 1.26D-01
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IDIUse=3 WtCom= 3.03D-01 WtEn= 6.97D-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= 0.497 Goal= None Shift= 0.000
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GapD= 0.497 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=1.10D-02 MaxDP=1.34D-01 OVMax= 1.34D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -56.1691452403271 Delta-E= -0.073859975692 Rises=F Damp=F
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DIIS: error= 3.49D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -56.1691452403271 IErMin= 2 ErrMin= 3.49D-02
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ErrMax= 3.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-02 BMatP= 1.26D-01
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IDIUse=3 WtCom= 6.51D-01 WtEn= 3.49D-01
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Coeff-Com: 0.323D+00 0.677D+00
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Coeff-En: 0.348D-02 0.997D+00
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Coeff: 0.211D+00 0.789D+00
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Gap= 0.629 Goal= None Shift= 0.000
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RMSDP=4.60D-03 MaxDP=5.44D-02 DE=-7.39D-02 OVMax= 5.19D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -56.1943502669828 Delta-E= -0.025205026656 Rises=F Damp=F
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DIIS: error= 7.78D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -56.1943502669828 IErMin= 3 ErrMin= 7.78D-03
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ErrMax= 7.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-03 BMatP= 3.24D-02
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IDIUse=3 WtCom= 9.22D-01 WtEn= 7.78D-02
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Coeff-Com: -0.380D-01 0.114D+00 0.924D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.351D-01 0.105D+00 0.930D+00
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Gap= 0.607 Goal= None Shift= 0.000
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RMSDP=8.26D-04 MaxDP=8.84D-03 DE=-2.52D-02 OVMax= 1.05D-02
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Cycle 4 Pass 1 IDiag 1:
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E= -56.1954945160821 Delta-E= -0.001144249099 Rises=F Damp=F
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DIIS: error= 6.97D-04 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -56.1954945160821 IErMin= 4 ErrMin= 6.97D-04
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ErrMax= 6.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-06 BMatP= 1.29D-03
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IDIUse=3 WtCom= 9.93D-01 WtEn= 6.97D-03
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Coeff-Com: 0.945D-02-0.552D-01-0.297D+00 0.134D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: 0.939D-02-0.548D-01-0.295D+00 0.134D+01
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Gap= 0.608 Goal= None Shift= 0.000
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RMSDP=1.45D-04 MaxDP=1.53D-03 DE=-1.14D-03 OVMax= 2.20D-03
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Cycle 5 Pass 1 IDiag 1:
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E= -56.1955073799041 Delta-E= -0.000012863822 Rises=F Damp=F
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DIIS: error= 8.38D-05 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -56.1955073799041 IErMin= 5 ErrMin= 8.38D-05
|
|
ErrMax= 8.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 7.73D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.957D-03 0.736D-02 0.380D-01-0.272D+00 0.123D+01
|
|
Coeff: -0.957D-03 0.736D-02 0.380D-01-0.272D+00 0.123D+01
|
|
Gap= 0.609 Goal= None Shift= 0.000
|
|
RMSDP=3.58D-05 MaxDP=3.24D-04 DE=-1.29D-05 OVMax= 5.11D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -56.1955077423740 Delta-E= -0.000000362470 Rises=F Damp=F
|
|
DIIS: error= 1.78D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -56.1955077423740 IErMin= 6 ErrMin= 1.78D-05
|
|
ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-09 BMatP= 1.12D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.179D-03 0.733D-03 0.442D-02-0.254D-02-0.240D+00 0.124D+01
|
|
Coeff: -0.179D-03 0.733D-03 0.442D-02-0.254D-02-0.240D+00 0.124D+01
|
|
Gap= 0.609 Goal= None Shift= 0.000
|
|
RMSDP=9.65D-06 MaxDP=9.60D-05 DE=-3.62D-07 OVMax= 1.44D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -56.1955077662474 Delta-E= -0.000000023873 Rises=F Damp=F
|
|
DIIS: error= 5.41D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -56.1955077662474 IErMin= 7 ErrMin= 5.41D-06
|
|
ErrMax= 5.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-10 BMatP= 5.31D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.135D-03-0.829D-03-0.448D-02 0.209D-01 0.220D-01-0.556D+00
|
|
Coeff-Com: 0.152D+01
|
|
Coeff: 0.135D-03-0.829D-03-0.448D-02 0.209D-01 0.220D-01-0.556D+00
|
|
Coeff: 0.152D+01
|
|
Gap= 0.609 Goal= None Shift= 0.000
|
|
RMSDP=2.91D-06 MaxDP=2.75D-05 DE=-2.39D-08 OVMax= 4.75D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -56.1955077684592 Delta-E= -0.000000002212 Rises=F Damp=F
|
|
DIIS: error= 5.68D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -56.1955077684592 IErMin= 8 ErrMin= 5.68D-07
|
|
ErrMax= 5.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 5.16D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.303D-04 0.199D-03 0.108D-02-0.601D-02 0.608D-02 0.958D-01
|
|
Coeff-Com: -0.393D+00 0.130D+01
|
|
Coeff: -0.303D-04 0.199D-03 0.108D-02-0.601D-02 0.608D-02 0.958D-01
|
|
Coeff: -0.393D+00 0.130D+01
|
|
Gap= 0.609 Goal= None Shift= 0.000
|
|
RMSDP=2.43D-07 MaxDP=2.79D-06 DE=-2.21D-09 OVMax= 4.18D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -56.1955077684858 Delta-E= -0.000000000027 Rises=F Damp=F
|
|
DIIS: error= 7.90D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -56.1955077684858 IErMin= 9 ErrMin= 7.90D-08
|
|
ErrMax= 7.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-13 BMatP= 1.02D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.493D-05-0.342D-04-0.187D-03 0.118D-02-0.239D-02-0.122D-01
|
|
Coeff-Com: 0.703D-01-0.317D+00 0.126D+01
|
|
Coeff: 0.493D-05-0.342D-04-0.187D-03 0.118D-02-0.239D-02-0.122D-01
|
|
Coeff: 0.703D-01-0.317D+00 0.126D+01
|
|
Gap= 0.609 Goal= None Shift= 0.000
|
|
RMSDP=1.79D-08 MaxDP=2.12D-07 DE=-2.67D-11 OVMax= 2.38D-07
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -56.1955077684862 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 8.07D-09 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -56.1955077684862 IErMin=10 ErrMin= 8.07D-09
|
|
ErrMax= 8.07D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-15 BMatP= 1.14D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.387D-06 0.287D-05 0.166D-04-0.127D-03 0.380D-03 0.766D-03
|
|
Coeff-Com: -0.740D-02 0.403D-01-0.217D+00 0.118D+01
|
|
Coeff: -0.387D-06 0.287D-05 0.166D-04-0.127D-03 0.380D-03 0.766D-03
|
|
Coeff: -0.740D-02 0.403D-01-0.217D+00 0.118D+01
|
|
Gap= 0.609 Goal= None Shift= 0.000
|
|
RMSDP=2.18D-09 MaxDP=1.76D-08 DE=-3.13D-13 OVMax= 1.72D-08
|
|
|
|
SCF Done: E(ROHF) = -56.1955077685 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.22D-08 -V/T= 2.0018
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 5.609190403674D+01 PE=-1.556546669030D+02 EE= 3.146158289915D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Tue Mar 26 00:02:10 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= 6 NOp2=2 NOpUse= 6 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= 1.22D-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 1.00D-04
|
|
Largest core mixing into a valence orbital is 2.96D-05
|
|
Largest valence mixing into a core orbital is 1.00D-04
|
|
Largest core mixing into a valence orbital is 2.96D-05
|
|
Range of M.O.s used for correlation: 2 29
|
|
NBasis= 29 NAE= 5 NBE= 5 NFC= 1 NFV= 0
|
|
NROrb= 28 NOA= 4 NOB= 4 NVA= 24 NVB= 24
|
|
Singles contribution to E2= -0.1008067408D-16
|
|
Leave Link 801 at Tue Mar 26 00:02:10 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= 4 LenV= 33372039
|
|
LASXX= 19092 LTotXX= 19092 LenRXX= 40978
|
|
LTotAB= 21886 MaxLAS= 41440 LenRXY= 0
|
|
NonZer= 60070 LenScr= 720896 LnRSAI= 41440
|
|
LnScr1= 720896 LExtra= 0 Total= 1524210
|
|
MaxDsk= -1 SrtSym= T 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= 4 MOrb= 4 LenV= 33372039
|
|
LASXX= 19092 LTotXX= 19092 LenRXX= 35232
|
|
LTotAB= 16140 MaxLAS= 41440 LenRXY= 0
|
|
NonZer= 54324 LenScr= 720896 LnRSAI= 41440
|
|
LnScr1= 720896 LExtra= 0 Total= 1518464
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 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.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.6354248500D-02 E2= -0.2125713393D-01
|
|
alpha-beta T2 = 0.4264418927D-01 E2= -0.1443100292D+00
|
|
beta-beta T2 = 0.6354248500D-02 E2= -0.2125713393D-01
|
|
ANorm= 0.1027303600D+01
|
|
E2 = -0.1868242970D+00 EUMP2 = -0.56382332065519D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.56195507768D+02 E(PMP2)= -0.56382332066D+02
|
|
Leave Link 804 at Tue Mar 26 00:02:10 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=919073.
|
|
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= 435 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= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
MP4(R+Q)= 0.16155411D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 2.0998754D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1843709245
|
|
E3= -0.13669392D-01 EROMP3= -0.56396001457D+02
|
|
E4(SDQ)= -0.22162926D-02 ROMP4(SDQ)= -0.56398217750D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.18433828 E(Corr)= -56.379846047
|
|
NORM(A)= 0.10265502D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.6980822D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1860245114
|
|
DE(Corr)= -0.19774790 E(CORR)= -56.393255664 Delta=-1.34D-02
|
|
NORM(A)= 0.10270123D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.5473465D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2049095862
|
|
DE(Corr)= -0.19821753 E(CORR)= -56.393725294 Delta=-4.70D-04
|
|
NORM(A)= 0.10341089D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.5266873D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2035926041
|
|
DE(Corr)= -0.20343520 E(CORR)= -56.398942973 Delta=-5.22D-03
|
|
NORM(A)= 0.10337256D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 4.7447763D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2026511379
|
|
DE(Corr)= -0.20323044 E(CORR)= -56.398738211 Delta= 2.05D-04
|
|
NORM(A)= 0.10333266D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 4.1871902D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2030998579
|
|
DE(Corr)= -0.20297035 E(CORR)= -56.398478118 Delta= 2.60D-04
|
|
NORM(A)= 0.10335337D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.0936642D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2030994319
|
|
DE(Corr)= -0.20310027 E(CORR)= -56.398608037 Delta=-1.30D-04
|
|
NORM(A)= 0.10335342D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 7.3719677D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2030996174
|
|
DE(Corr)= -0.20309912 E(CORR)= -56.398606885 Delta= 1.15D-06
|
|
NORM(A)= 0.10335353D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.2387164D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2030995550
|
|
DE(Corr)= -0.20309962 E(CORR)= -56.398607391 Delta=-5.06D-07
|
|
NORM(A)= 0.10335353D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 5.6891484D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2030995503
|
|
DE(Corr)= -0.20309954 E(CORR)= -56.398607313 Delta= 7.74D-08
|
|
NORM(A)= 0.10335353D+01
|
|
CI/CC converged in 10 iterations to DelEn= 7.74D-08 Conv= 1.00D-07 ErrA1= 5.69D-06 Conv= 1.00D-05
|
|
Largest amplitude= 4.73D-02
|
|
Time for triples= 5.71 seconds.
|
|
T4(CCSD)= -0.39378465D-02
|
|
T5(CCSD)= 0.82346331D-04
|
|
CCSD(T)= -0.56402462813D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Tue Mar 26 00:02:28 2019, MaxMem= 33554432 cpu: 7.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1) (A1) (E) (E) (A1)
|
|
Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E)
|
|
(A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1)
|
|
(E) (E)
|
|
The electronic state is 1-A1.
|
|
Alpha occ. eigenvalues -- -15.53913 -1.13199 -0.61293 -0.61293 -0.42283
|
|
Alpha virt. eigenvalues -- 0.18585 0.26985 0.26985 0.72664 0.72664
|
|
Alpha virt. eigenvalues -- 0.88495 0.99886 1.07302 1.07302 1.31166
|
|
Alpha virt. eigenvalues -- 1.31166 1.38261 1.76849 1.92204 1.95639
|
|
Alpha virt. eigenvalues -- 1.95639 2.29604 2.29604 2.57486 2.81974
|
|
Alpha virt. eigenvalues -- 2.81974 2.93991 3.31442 3.31442
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (E)--O (E)--O (A1)--O
|
|
Eigenvalues -- -15.53913 -1.13199 -0.61293 -0.61293 -0.42283
|
|
1 1 N 1S 0.99719 -0.19469 0.00000 0.00000 -0.06466
|
|
2 2S 0.01641 0.40350 0.00000 0.00000 0.14573
|
|
3 3S -0.00346 0.28150 0.00000 0.00000 0.30678
|
|
4 4PX 0.00000 0.00000 0.44889 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.44889 0.00000
|
|
6 4PZ -0.00207 -0.07420 0.00000 0.00000 0.53995
|
|
7 5PX 0.00000 0.00000 0.21544 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.21544 0.00000
|
|
9 5PZ 0.00063 0.00908 0.00000 0.00000 0.45720
|
|
10 6D 0 -0.00017 0.00122 0.00000 0.00000 -0.02016
|
|
11 6D+1 0.00000 0.00000 -0.02626 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 -0.02626 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 -0.01548 0.00000
|
|
14 6D-2 0.00000 0.00000 -0.01548 0.00000 0.00000
|
|
15 2 H 1S -0.00035 0.19648 0.00000 0.37214 -0.09779
|
|
16 2S 0.00049 0.01954 0.00000 0.13781 -0.03490
|
|
17 3PX 0.00000 0.00000 0.01975 0.00000 0.00000
|
|
18 3PY 0.00074 -0.03527 0.00000 -0.02582 0.01345
|
|
19 3PZ -0.00033 0.00809 0.00000 0.01596 0.01783
|
|
20 3 H 1S -0.00035 0.19648 0.32229 -0.18607 -0.09779
|
|
21 2S 0.00049 0.01954 0.11935 -0.06891 -0.03490
|
|
22 3PX 0.00064 -0.03055 -0.01443 0.01974 0.01165
|
|
23 3PY -0.00037 0.01764 0.01974 0.00836 -0.00672
|
|
24 3PZ -0.00033 0.00809 0.01382 -0.00798 0.01783
|
|
25 4 H 1S -0.00035 0.19648 -0.32229 -0.18607 -0.09779
|
|
26 2S 0.00049 0.01954 -0.11935 -0.06891 -0.03490
|
|
27 3PX -0.00064 0.03055 -0.01443 -0.01974 -0.01165
|
|
28 3PY -0.00037 0.01764 -0.01974 0.00836 -0.00672
|
|
29 3PZ -0.00033 0.00809 -0.01382 -0.00798 0.01783
|
|
6 7 8 9 10
|
|
(A1)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 0.18585 0.26985 0.26985 0.72664 0.72664
|
|
1 1 N 1S -0.10471 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.07574 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 1.46248 0.00000 0.00000 0.00000 0.00000
|
|
4 4PX 0.00000 -0.29398 0.00000 -0.10541 0.00000
|
|
5 4PY 0.00000 0.00000 -0.29398 0.00000 -0.10541
|
|
6 4PZ -0.14385 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 -0.89524 0.00000 -0.66040 0.00000
|
|
8 5PY 0.00000 0.00000 -0.89524 0.00000 -0.66040
|
|
9 5PZ -0.34034 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 -0.00558 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.03003 0.00000 -0.08605 0.00000
|
|
12 6D-1 0.00000 0.00000 0.03003 0.00000 -0.08605
|
|
13 6D+2 0.00000 0.00000 0.01679 0.00000 -0.11956
|
|
14 6D-2 0.00000 0.01679 0.00000 -0.11956 0.00000
|
|
15 2 H 1S -0.04430 0.00000 0.02725 0.00000 1.01255
|
|
16 2S -0.73561 0.00000 1.78803 0.00000 -0.56322
|
|
17 3PX 0.00000 0.00573 0.00000 -0.10792 0.00000
|
|
18 3PY 0.02084 0.00000 -0.03549 0.00000 0.09625
|
|
19 3PZ -0.00804 0.00000 0.01432 0.00000 -0.07046
|
|
20 3 H 1S -0.04430 0.02360 -0.01362 0.87689 -0.50627
|
|
21 2S -0.73561 1.54848 -0.89401 -0.48777 0.28161
|
|
22 3PX 0.01804 -0.02518 0.01785 0.04521 -0.08841
|
|
23 3PY -0.01042 0.01785 -0.00458 -0.08841 -0.05688
|
|
24 3PZ -0.00804 0.01240 -0.00716 -0.06102 0.03523
|
|
25 4 H 1S -0.04430 -0.02360 -0.01362 -0.87689 -0.50627
|
|
26 2S -0.73561 -1.54848 -0.89401 0.48777 0.28161
|
|
27 3PX -0.01804 -0.02518 -0.01785 0.04521 0.08841
|
|
28 3PY -0.01042 -0.01785 -0.00458 0.08841 -0.05688
|
|
29 3PZ -0.00804 -0.01240 -0.00716 0.06102 0.03523
|
|
11 12 13 14 15
|
|
(A1)--V (A1)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 0.88495 0.99886 1.07302 1.07302 1.31166
|
|
1 1 N 1S 0.06124 0.06030 0.00000 0.00000 0.00000
|
|
2 2S -0.41522 -0.27936 0.00000 0.00000 0.00000
|
|
3 3S 0.70837 -0.38485 0.00000 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 -0.83748 0.00000
|
|
5 4PY 0.00000 0.00000 -0.83748 0.00000 0.04380
|
|
6 4PZ 0.40683 -0.84899 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 1.79104 0.00000
|
|
8 5PY 0.00000 0.00000 1.79104 0.00000 0.31231
|
|
9 5PZ -0.34091 1.19692 0.00000 0.00000 0.00000
|
|
10 6D 0 -0.12778 -0.04122 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 -0.09461 0.00000
|
|
12 6D-1 0.00000 0.00000 -0.09461 0.00000 0.21165
|
|
13 6D+2 0.00000 0.00000 -0.11090 0.00000 -0.13801
|
|
14 6D-2 0.00000 0.00000 0.00000 -0.11090 0.00000
|
|
15 2 H 1S 0.52744 0.42426 -0.15240 0.00000 -0.16887
|
|
16 2S -0.45580 -0.00966 -1.22703 0.00000 -0.02473
|
|
17 3PX 0.00000 0.00000 0.00000 -0.04195 0.00000
|
|
18 3PY 0.26448 -0.01674 0.32951 0.00000 0.18337
|
|
19 3PZ 0.00866 0.02889 -0.15300 0.00000 0.44725
|
|
20 3 H 1S 0.52744 0.42426 0.07620 -0.13198 0.08443
|
|
21 2S -0.45580 -0.00966 0.61352 -1.06264 0.01237
|
|
22 3PX 0.22904 -0.01450 -0.16085 0.23665 -0.28584
|
|
23 3PY -0.13224 0.00837 0.05091 -0.16085 -0.31172
|
|
24 3PZ 0.00866 0.02889 0.07650 -0.13250 -0.22363
|
|
25 4 H 1S 0.52744 0.42426 0.07620 0.13198 0.08443
|
|
26 2S -0.45580 -0.00966 0.61352 1.06264 0.01237
|
|
27 3PX -0.22904 0.01450 0.16085 0.23665 0.28584
|
|
28 3PY -0.13224 0.00837 0.05091 0.16085 -0.31172
|
|
29 3PZ 0.00866 0.02889 0.07650 0.13250 -0.22363
|
|
16 17 18 19 20
|
|
(E)--V (A1)--V (A2)--V (A1)--V (E)--V
|
|
Eigenvalues -- 1.31166 1.38261 1.76849 1.92204 1.95639
|
|
1 1 N 1S 0.00000 -0.00890 0.00000 -0.05139 0.00000
|
|
2 2S 0.00000 -1.32830 0.00000 -1.34901 0.00000
|
|
3 3S 0.00000 2.75855 0.00000 2.67723 0.00000
|
|
4 4PX -0.04380 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.01879
|
|
6 4PZ 0.00000 -0.02299 0.00000 -0.00005 0.00000
|
|
7 5PX -0.31231 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.96501
|
|
9 5PZ 0.00000 -0.15374 0.00000 -1.08927 0.00000
|
|
10 6D 0 0.00000 0.16592 0.00000 -0.28852 0.00000
|
|
11 6D+1 -0.21165 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.14027
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.03694
|
|
14 6D-2 0.13801 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.00000 -0.32158 0.00000 -0.72610 -0.41218
|
|
16 2S 0.00000 -0.41434 0.00000 -0.23666 -0.17992
|
|
17 3PX 0.47674 0.00000 0.62503 0.00000 0.00000
|
|
18 3PY 0.00000 0.05714 0.00000 0.09378 -0.32262
|
|
19 3PZ 0.00000 -0.33727 0.00000 0.42071 -0.63665
|
|
20 3 H 1S 0.14625 -0.32158 0.00000 -0.72610 0.20609
|
|
21 2S 0.02142 -0.41434 0.00000 -0.23666 0.08996
|
|
22 3PX -0.01834 0.04949 -0.31251 0.08122 -0.14038
|
|
23 3PY 0.28584 -0.02857 -0.54129 -0.04689 -0.56576
|
|
24 3PZ -0.38733 -0.33727 0.00000 0.42071 0.31832
|
|
25 4 H 1S -0.14625 -0.32158 0.00000 -0.72610 0.20609
|
|
26 2S -0.02142 -0.41434 0.00000 -0.23666 0.08996
|
|
27 3PX -0.01834 -0.04949 -0.31251 -0.08122 0.14038
|
|
28 3PY -0.28584 -0.02857 0.54129 -0.04689 -0.56576
|
|
29 3PZ 0.38733 -0.33727 0.00000 0.42071 0.31832
|
|
21 22 23 24 25
|
|
(E)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 1.95639 2.29604 2.29604 2.57486 2.81974
|
|
1 1 N 1S 0.00000 0.00000 0.00000 -0.05097 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.36915 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 1.35063 0.00000
|
|
4 4PX 0.01879 0.73171 0.00000 0.00000 -0.01877
|
|
5 4PY 0.00000 0.00000 0.73171 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 -0.42419 0.00000
|
|
7 5PX 0.96501 -0.07542 0.00000 0.00000 0.47848
|
|
8 5PY 0.00000 0.00000 -0.07542 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 -0.77468 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.71007 0.00000
|
|
11 6D+1 0.14027 0.26123 0.00000 0.00000 -0.83255
|
|
12 6D-1 0.00000 0.00000 0.26123 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.29837 0.00000 0.00000
|
|
14 6D-2 -0.03694 0.29837 0.00000 0.00000 0.84685
|
|
15 2 H 1S 0.00000 0.00000 -0.00047 -0.51147 0.00000
|
|
16 2S 0.00000 0.00000 -0.34225 -0.18855 0.00000
|
|
17 3PX -0.64680 -0.05269 0.00000 0.00000 -0.66740
|
|
18 3PY 0.00000 0.00000 0.76737 0.66113 0.00000
|
|
19 3PZ 0.00000 0.00000 -0.38089 0.27958 0.00000
|
|
20 3 H 1S -0.35696 -0.00040 0.00023 -0.51147 -0.12282
|
|
21 2S -0.15582 -0.29640 0.17113 -0.18855 -0.10075
|
|
22 3PX -0.40366 0.56236 -0.35509 0.57256 -0.08478
|
|
23 3PY -0.14038 -0.35509 0.15233 -0.33056 -0.33637
|
|
24 3PZ -0.55135 -0.32986 0.19044 0.27958 0.28816
|
|
25 4 H 1S 0.35696 0.00040 0.00023 -0.51147 0.12282
|
|
26 2S 0.15582 0.29640 0.17113 -0.18855 0.10075
|
|
27 3PX -0.40366 0.56236 0.35509 -0.57256 -0.08478
|
|
28 3PY 0.14038 0.35509 0.15233 -0.33056 0.33637
|
|
29 3PZ 0.55135 0.32986 0.19044 0.27958 -0.28816
|
|
26 27 28 29
|
|
(E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 2.81974 2.93991 3.31442 3.31442
|
|
1 1 N 1S 0.00000 -0.07739 0.00000 0.00000
|
|
2 2S 0.00000 0.62203 0.00000 0.00000
|
|
3 3S 0.00000 2.15185 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 -0.85930
|
|
5 4PY -0.01877 0.00000 -0.85930 0.00000
|
|
6 4PZ 0.00000 -0.55263 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 -1.26242
|
|
8 5PY 0.47848 0.00000 -1.26242 0.00000
|
|
9 5PZ 0.00000 -0.36732 0.00000 0.00000
|
|
10 6D 0 0.00000 -0.91405 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 1.00800
|
|
12 6D-1 -0.83255 0.00000 1.00800 0.00000
|
|
13 6D+2 0.84685 0.00000 1.09002 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 1.09002
|
|
15 2 H 1S -0.14182 -0.90024 1.52167 0.00000
|
|
16 2S -0.11634 -0.24932 0.49803 0.00000
|
|
17 3PX 0.00000 0.00000 0.00000 0.04618
|
|
18 3PY 0.10942 0.67464 -1.06003 0.00000
|
|
19 3PZ 0.33273 -0.51009 0.44902 0.00000
|
|
20 3 H 1S 0.07091 -0.90024 -0.76083 1.31780
|
|
21 2S 0.05817 -0.24932 -0.24902 0.43131
|
|
22 3PX -0.33637 0.58426 0.47900 -0.78348
|
|
23 3PY -0.47319 -0.33732 -0.23037 0.47900
|
|
24 3PZ -0.16637 -0.51009 -0.22451 0.38886
|
|
25 4 H 1S 0.07091 -0.90024 -0.76083 -1.31780
|
|
26 2S 0.05817 -0.24932 -0.24902 -0.43131
|
|
27 3PX 0.33637 -0.58426 -0.47900 -0.78348
|
|
28 3PY -0.47319 -0.33732 -0.23037 -0.47900
|
|
29 3PZ -0.16637 -0.51009 -0.22451 -0.38886
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 1.03647
|
|
2 2S -0.07161 0.18432
|
|
3 3S -0.07809 0.15824 0.17337
|
|
4 4PX 0.00000 0.00000 0.00000 0.20150
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.20150
|
|
6 4PZ -0.02252 0.04871 0.14477 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.09671 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.09671
|
|
9 5PZ -0.03070 0.07030 0.14282 0.00000 0.00000
|
|
10 6D 0 0.00089 -0.00245 -0.00584 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 -0.01179 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01179
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00695
|
|
14 6D-2 0.00000 0.00000 0.00000 -0.00695 0.00000
|
|
15 2 H 1S -0.03228 0.06502 0.02531 0.00000 0.16705
|
|
16 2S -0.00106 0.00281 -0.00521 0.00000 0.06186
|
|
17 3PX 0.00000 0.00000 0.00000 0.00887 0.00000
|
|
18 3PY 0.00673 -0.01226 -0.00581 0.00000 -0.01159
|
|
19 3PZ -0.00306 0.00586 0.00775 0.00000 0.00717
|
|
20 3 H 1S -0.03228 0.06502 0.02531 0.14467 -0.08353
|
|
21 2S -0.00106 0.00281 -0.00521 0.05357 -0.03093
|
|
22 3PX 0.00583 -0.01062 -0.00503 -0.00648 0.00886
|
|
23 3PY -0.00337 0.00613 0.00290 0.00886 0.00375
|
|
24 3PZ -0.00306 0.00586 0.00775 0.00621 -0.00358
|
|
25 4 H 1S -0.03228 0.06502 0.02531 -0.14467 -0.08353
|
|
26 2S -0.00106 0.00281 -0.00521 -0.05357 -0.03093
|
|
27 3PX -0.00583 0.01062 0.00503 -0.00648 -0.00886
|
|
28 3PY -0.00337 0.00613 0.00290 -0.00886 0.00375
|
|
29 3PZ -0.00306 0.00586 0.00775 -0.00621 -0.00358
|
|
6 7 8 9 10
|
|
6 4PZ 0.29706
|
|
7 5PX 0.00000 0.04641
|
|
8 5PY 0.00000 0.00000 0.04641
|
|
9 5PZ 0.24619 0.00000 0.00000 0.20912
|
|
10 6D 0 -0.01098 0.00000 0.00000 -0.00921 0.00041
|
|
11 6D+1 0.00000 -0.00566 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 -0.00566 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 -0.00334 0.00000 0.00000
|
|
14 6D-2 0.00000 -0.00334 0.00000 0.00000 0.00000
|
|
15 2 H 1S -0.06738 0.00000 0.08017 -0.04293 0.00221
|
|
16 2S -0.02030 0.00000 0.02969 -0.01578 0.00073
|
|
17 3PX 0.00000 0.00426 0.00000 0.00000 0.00000
|
|
18 3PY 0.00988 0.00000 -0.00556 0.00583 -0.00031
|
|
19 3PZ 0.00903 0.00000 0.00344 0.00823 -0.00035
|
|
20 3 H 1S -0.06738 0.06943 -0.04009 -0.04293 0.00221
|
|
21 2S -0.02030 0.02571 -0.01485 -0.01578 0.00073
|
|
22 3PX 0.00855 -0.00311 0.00425 0.00505 -0.00027
|
|
23 3PY -0.00494 0.00425 0.00180 -0.00291 0.00016
|
|
24 3PZ 0.00903 0.00298 -0.00172 0.00823 -0.00035
|
|
25 4 H 1S -0.06738 -0.06943 -0.04009 -0.04293 0.00221
|
|
26 2S -0.02030 -0.02571 -0.01485 -0.01578 0.00073
|
|
27 3PX -0.00855 -0.00311 -0.00425 -0.00505 0.00027
|
|
28 3PY -0.00494 -0.00425 0.00180 -0.00291 0.00016
|
|
29 3PZ 0.00903 -0.00298 -0.00172 0.00823 -0.00035
|
|
11 12 13 14 15
|
|
11 6D+1 0.00069
|
|
12 6D-1 0.00000 0.00069
|
|
13 6D+2 0.00000 0.00041 0.00024
|
|
14 6D-2 0.00041 0.00000 0.00000 0.00024
|
|
15 2 H 1S 0.00000 -0.00977 -0.00576 0.00000 0.18666
|
|
16 2S 0.00000 -0.00362 -0.00213 0.00000 0.05854
|
|
17 3PX -0.00052 0.00000 0.00000 -0.00031 0.00000
|
|
18 3PY 0.00000 0.00068 0.00040 0.00000 -0.01786
|
|
19 3PZ 0.00000 -0.00042 -0.00025 0.00000 0.00579
|
|
20 3 H 1S -0.00846 0.00489 0.00288 -0.00499 -0.02108
|
|
21 2S -0.00313 0.00181 0.00107 -0.00185 -0.01839
|
|
22 3PX 0.00038 -0.00052 -0.00031 0.00022 0.00020
|
|
23 3PY -0.00052 -0.00022 -0.00013 -0.00031 0.00723
|
|
24 3PZ -0.00036 0.00021 0.00012 -0.00021 -0.00312
|
|
25 4 H 1S 0.00846 0.00489 0.00288 0.00499 -0.02108
|
|
26 2S 0.00313 0.00181 0.00107 0.00185 -0.01839
|
|
27 3PX 0.00038 0.00052 0.00031 0.00022 -0.00020
|
|
28 3PY 0.00052 -0.00022 -0.00013 0.00031 0.00723
|
|
29 3PZ 0.00036 0.00021 0.00012 0.00021 -0.00312
|
|
16 17 18 19 20
|
|
16 2S 0.02059
|
|
17 3PX 0.00000 0.00039
|
|
18 3PY -0.00472 0.00000 0.00209
|
|
19 3PZ 0.00174 0.00000 -0.00046 0.00064
|
|
20 3 H 1S -0.01839 0.00637 -0.00344 -0.00312 0.18666
|
|
21 2S -0.00790 0.00236 0.00062 -0.00156 0.05854
|
|
22 3PX 0.00172 -0.00029 0.00073 0.00028 -0.01546
|
|
23 3PY 0.00173 0.00039 -0.00093 0.00016 0.00893
|
|
24 3PZ -0.00156 0.00027 0.00016 0.00026 0.00579
|
|
25 4 H 1S -0.01839 -0.00637 -0.00344 -0.00312 -0.02108
|
|
26 2S -0.00790 -0.00236 0.00062 -0.00156 -0.01839
|
|
27 3PX -0.00172 -0.00029 -0.00073 -0.00028 0.00616
|
|
28 3PY 0.00173 -0.00039 -0.00093 0.00016 -0.00379
|
|
29 3PZ -0.00156 -0.00027 0.00016 0.00026 -0.00312
|
|
21 22 23 24 25
|
|
21 2S 0.02059
|
|
22 3PX -0.00408 0.00167
|
|
23 3PY 0.00236 -0.00074 0.00082
|
|
24 3PZ 0.00174 -0.00040 0.00023 0.00064
|
|
25 4 H 1S -0.01839 -0.00616 -0.00379 -0.00312 0.18666
|
|
26 2S -0.00790 -0.00064 -0.00235 -0.00156 0.05854
|
|
27 3PX 0.00064 -0.00125 0.00017 0.00000 0.01546
|
|
28 3PY -0.00235 -0.00017 0.00004 -0.00032 0.00893
|
|
29 3PZ -0.00156 0.00000 -0.00032 0.00026 0.00579
|
|
26 27 28 29
|
|
26 2S 0.02059
|
|
27 3PX 0.00408 0.00167
|
|
28 3PY 0.00236 0.00074 0.00082
|
|
29 3PZ 0.00174 0.00040 0.00023 0.00064
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 1.03647
|
|
2 2S -0.07161 0.18432
|
|
3 3S -0.07809 0.15824 0.17337
|
|
4 4PX 0.00000 0.00000 0.00000 0.20150
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.20150
|
|
6 4PZ -0.02252 0.04871 0.14477 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.09671 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.09671
|
|
9 5PZ -0.03070 0.07030 0.14282 0.00000 0.00000
|
|
10 6D 0 0.00089 -0.00245 -0.00584 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 -0.01179 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01179
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00695
|
|
14 6D-2 0.00000 0.00000 0.00000 -0.00695 0.00000
|
|
15 2 H 1S -0.03228 0.06502 0.02531 0.00000 0.16705
|
|
16 2S -0.00106 0.00281 -0.00521 0.00000 0.06186
|
|
17 3PX 0.00000 0.00000 0.00000 0.00887 0.00000
|
|
18 3PY 0.00673 -0.01226 -0.00581 0.00000 -0.01159
|
|
19 3PZ -0.00306 0.00586 0.00775 0.00000 0.00717
|
|
20 3 H 1S -0.03228 0.06502 0.02531 0.14467 -0.08353
|
|
21 2S -0.00106 0.00281 -0.00521 0.05357 -0.03093
|
|
22 3PX 0.00583 -0.01062 -0.00503 -0.00648 0.00886
|
|
23 3PY -0.00337 0.00613 0.00290 0.00886 0.00375
|
|
24 3PZ -0.00306 0.00586 0.00775 0.00621 -0.00358
|
|
25 4 H 1S -0.03228 0.06502 0.02531 -0.14467 -0.08353
|
|
26 2S -0.00106 0.00281 -0.00521 -0.05357 -0.03093
|
|
27 3PX -0.00583 0.01062 0.00503 -0.00648 -0.00886
|
|
28 3PY -0.00337 0.00613 0.00290 -0.00886 0.00375
|
|
29 3PZ -0.00306 0.00586 0.00775 -0.00621 -0.00358
|
|
6 7 8 9 10
|
|
6 4PZ 0.29706
|
|
7 5PX 0.00000 0.04641
|
|
8 5PY 0.00000 0.00000 0.04641
|
|
9 5PZ 0.24619 0.00000 0.00000 0.20912
|
|
10 6D 0 -0.01098 0.00000 0.00000 -0.00921 0.00041
|
|
11 6D+1 0.00000 -0.00566 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 -0.00566 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 -0.00334 0.00000 0.00000
|
|
14 6D-2 0.00000 -0.00334 0.00000 0.00000 0.00000
|
|
15 2 H 1S -0.06738 0.00000 0.08017 -0.04293 0.00221
|
|
16 2S -0.02030 0.00000 0.02969 -0.01578 0.00073
|
|
17 3PX 0.00000 0.00426 0.00000 0.00000 0.00000
|
|
18 3PY 0.00988 0.00000 -0.00556 0.00583 -0.00031
|
|
19 3PZ 0.00903 0.00000 0.00344 0.00823 -0.00035
|
|
20 3 H 1S -0.06738 0.06943 -0.04009 -0.04293 0.00221
|
|
21 2S -0.02030 0.02571 -0.01485 -0.01578 0.00073
|
|
22 3PX 0.00855 -0.00311 0.00425 0.00505 -0.00027
|
|
23 3PY -0.00494 0.00425 0.00180 -0.00291 0.00016
|
|
24 3PZ 0.00903 0.00298 -0.00172 0.00823 -0.00035
|
|
25 4 H 1S -0.06738 -0.06943 -0.04009 -0.04293 0.00221
|
|
26 2S -0.02030 -0.02571 -0.01485 -0.01578 0.00073
|
|
27 3PX -0.00855 -0.00311 -0.00425 -0.00505 0.00027
|
|
28 3PY -0.00494 -0.00425 0.00180 -0.00291 0.00016
|
|
29 3PZ 0.00903 -0.00298 -0.00172 0.00823 -0.00035
|
|
11 12 13 14 15
|
|
11 6D+1 0.00069
|
|
12 6D-1 0.00000 0.00069
|
|
13 6D+2 0.00000 0.00041 0.00024
|
|
14 6D-2 0.00041 0.00000 0.00000 0.00024
|
|
15 2 H 1S 0.00000 -0.00977 -0.00576 0.00000 0.18666
|
|
16 2S 0.00000 -0.00362 -0.00213 0.00000 0.05854
|
|
17 3PX -0.00052 0.00000 0.00000 -0.00031 0.00000
|
|
18 3PY 0.00000 0.00068 0.00040 0.00000 -0.01786
|
|
19 3PZ 0.00000 -0.00042 -0.00025 0.00000 0.00579
|
|
20 3 H 1S -0.00846 0.00489 0.00288 -0.00499 -0.02108
|
|
21 2S -0.00313 0.00181 0.00107 -0.00185 -0.01839
|
|
22 3PX 0.00038 -0.00052 -0.00031 0.00022 0.00020
|
|
23 3PY -0.00052 -0.00022 -0.00013 -0.00031 0.00723
|
|
24 3PZ -0.00036 0.00021 0.00012 -0.00021 -0.00312
|
|
25 4 H 1S 0.00846 0.00489 0.00288 0.00499 -0.02108
|
|
26 2S 0.00313 0.00181 0.00107 0.00185 -0.01839
|
|
27 3PX 0.00038 0.00052 0.00031 0.00022 -0.00020
|
|
28 3PY 0.00052 -0.00022 -0.00013 0.00031 0.00723
|
|
29 3PZ 0.00036 0.00021 0.00012 0.00021 -0.00312
|
|
16 17 18 19 20
|
|
16 2S 0.02059
|
|
17 3PX 0.00000 0.00039
|
|
18 3PY -0.00472 0.00000 0.00209
|
|
19 3PZ 0.00174 0.00000 -0.00046 0.00064
|
|
20 3 H 1S -0.01839 0.00637 -0.00344 -0.00312 0.18666
|
|
21 2S -0.00790 0.00236 0.00062 -0.00156 0.05854
|
|
22 3PX 0.00172 -0.00029 0.00073 0.00028 -0.01546
|
|
23 3PY 0.00173 0.00039 -0.00093 0.00016 0.00893
|
|
24 3PZ -0.00156 0.00027 0.00016 0.00026 0.00579
|
|
25 4 H 1S -0.01839 -0.00637 -0.00344 -0.00312 -0.02108
|
|
26 2S -0.00790 -0.00236 0.00062 -0.00156 -0.01839
|
|
27 3PX -0.00172 -0.00029 -0.00073 -0.00028 0.00616
|
|
28 3PY 0.00173 -0.00039 -0.00093 0.00016 -0.00379
|
|
29 3PZ -0.00156 -0.00027 0.00016 0.00026 -0.00312
|
|
21 22 23 24 25
|
|
21 2S 0.02059
|
|
22 3PX -0.00408 0.00167
|
|
23 3PY 0.00236 -0.00074 0.00082
|
|
24 3PZ 0.00174 -0.00040 0.00023 0.00064
|
|
25 4 H 1S -0.01839 -0.00616 -0.00379 -0.00312 0.18666
|
|
26 2S -0.00790 -0.00064 -0.00235 -0.00156 0.05854
|
|
27 3PX 0.00064 -0.00125 0.00017 0.00000 0.01546
|
|
28 3PY -0.00235 -0.00017 0.00004 -0.00032 0.00893
|
|
29 3PZ -0.00156 0.00000 -0.00032 0.00026 0.00579
|
|
26 27 28 29
|
|
26 2S 0.02059
|
|
27 3PX 0.00408 0.00167
|
|
28 3PY 0.00236 0.00074 0.00082
|
|
29 3PZ 0.00174 0.00040 0.00023 0.00064
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 N 1S 2.07294
|
|
2 2S -0.03100 0.36864
|
|
3 3S -0.02838 0.25167 0.34674
|
|
4 4PX 0.00000 0.00000 0.00000 0.40300
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.40300
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.10099 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.10099
|
|
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 H 1S -0.00332 0.04136 0.02455 0.00000 0.10054
|
|
16 2S -0.00016 0.00229 -0.00726 0.00000 0.01632
|
|
17 3PX 0.00000 0.00000 0.00000 0.00366 0.00000
|
|
18 3PY -0.00128 0.00982 0.00343 0.00000 0.00720
|
|
19 3PZ -0.00025 0.00202 0.00197 0.00000 0.00318
|
|
20 3 H 1S -0.00332 0.04136 0.02455 0.07541 0.02514
|
|
21 2S -0.00016 0.00229 -0.00726 0.01224 0.00408
|
|
22 3PX -0.00096 0.00736 0.00257 0.00235 0.00397
|
|
23 3PY -0.00032 0.00245 0.00086 0.00397 0.00058
|
|
24 3PZ -0.00025 0.00202 0.00197 0.00239 0.00080
|
|
25 4 H 1S -0.00332 0.04136 0.02455 0.07541 0.02514
|
|
26 2S -0.00016 0.00229 -0.00726 0.01224 0.00408
|
|
27 3PX -0.00096 0.00736 0.00257 0.00235 0.00397
|
|
28 3PY -0.00032 0.00245 0.00086 0.00397 0.00058
|
|
29 3PZ -0.00025 0.00202 0.00197 0.00239 0.00080
|
|
6 7 8 9 10
|
|
6 4PZ 0.59412
|
|
7 5PX 0.00000 0.09283
|
|
8 5PY 0.00000 0.00000 0.09283
|
|
9 5PZ 0.25710 0.00000 0.00000 0.41823
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00082
|
|
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 H 1S 0.01743 0.00000 0.08971 0.02065 -0.00037
|
|
16 2S 0.00230 0.00000 0.02470 0.00564 -0.00002
|
|
17 3PX 0.00000 0.00299 0.00000 0.00000 0.00000
|
|
18 3PY 0.00439 0.00000 0.00019 0.00184 0.00003
|
|
19 3PZ 0.00200 0.00000 0.00109 0.00465 0.00017
|
|
20 3 H 1S 0.01743 0.06728 0.02243 0.02065 -0.00037
|
|
21 2S 0.00230 0.01853 0.00618 0.00564 -0.00002
|
|
22 3PX 0.00329 -0.00047 0.00135 0.00138 0.00002
|
|
23 3PY 0.00110 0.00135 0.00093 0.00046 0.00001
|
|
24 3PZ 0.00200 0.00082 0.00027 0.00465 0.00017
|
|
25 4 H 1S 0.01743 0.06728 0.02243 0.02065 -0.00037
|
|
26 2S 0.00230 0.01853 0.00618 0.00564 -0.00002
|
|
27 3PX 0.00329 -0.00047 0.00135 0.00138 0.00002
|
|
28 3PY 0.00110 0.00135 0.00093 0.00046 0.00001
|
|
29 3PZ 0.00200 0.00082 0.00027 0.00465 0.00017
|
|
11 12 13 14 15
|
|
11 6D+1 0.00138
|
|
12 6D-1 0.00000 0.00138
|
|
13 6D+2 0.00000 0.00000 0.00048
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00048
|
|
15 2 H 1S 0.00000 0.00387 0.00265 0.00000 0.37332
|
|
16 2S 0.00000 0.00020 0.00014 0.00000 0.08018
|
|
17 3PX 0.00016 0.00000 0.00000 -0.00022 0.00000
|
|
18 3PY 0.00000 0.00029 0.00006 0.00000 0.00000
|
|
19 3PZ 0.00000 -0.00017 0.00009 0.00000 0.00000
|
|
20 3 H 1S 0.00290 0.00097 0.00066 0.00199 -0.00387
|
|
21 2S 0.00015 0.00005 0.00003 0.00010 -0.01009
|
|
22 3PX 0.00009 0.00017 -0.00008 0.00006 -0.00002
|
|
23 3PY 0.00017 0.00003 -0.00007 -0.00008 0.00153
|
|
24 3PZ -0.00013 -0.00004 0.00002 0.00007 0.00000
|
|
25 4 H 1S 0.00290 0.00097 0.00066 0.00199 -0.00387
|
|
26 2S 0.00015 0.00005 0.00003 0.00010 -0.01009
|
|
27 3PX 0.00009 0.00017 -0.00008 0.00006 -0.00002
|
|
28 3PY 0.00017 0.00003 -0.00007 -0.00008 0.00153
|
|
29 3PZ -0.00013 -0.00004 0.00002 0.00007 0.00000
|
|
16 17 18 19 20
|
|
16 2S 0.04119
|
|
17 3PX 0.00000 0.00078
|
|
18 3PY 0.00000 0.00000 0.00418
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00128
|
|
20 3 H 1S -0.01009 0.00078 0.00073 0.00000 0.37332
|
|
21 2S -0.00892 0.00039 -0.00018 0.00000 0.08018
|
|
22 3PX -0.00028 0.00001 0.00014 0.00000 0.00000
|
|
23 3PY 0.00050 0.00008 0.00025 0.00000 0.00000
|
|
24 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
25 4 H 1S -0.01009 0.00078 0.00073 0.00000 -0.00387
|
|
26 2S -0.00892 0.00039 -0.00018 0.00000 -0.01009
|
|
27 3PX -0.00028 0.00001 0.00014 0.00000 0.00150
|
|
28 3PY 0.00050 0.00008 0.00025 0.00000 0.00000
|
|
29 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
21 22 23 24 25
|
|
21 2S 0.04119
|
|
22 3PX 0.00000 0.00333
|
|
23 3PY 0.00000 0.00000 0.00163
|
|
24 3PZ 0.00000 0.00000 0.00000 0.00128
|
|
25 4 H 1S -0.01009 0.00150 0.00000 0.00000 0.37332
|
|
26 2S -0.00892 0.00021 0.00000 0.00000 0.08018
|
|
27 3PX 0.00021 0.00048 0.00000 0.00000 0.00000
|
|
28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
26 27 28 29
|
|
26 2S 0.04119
|
|
27 3PX 0.00000 0.00333
|
|
28 3PY 0.00000 0.00000 0.00163
|
|
29 3PZ 0.00000 0.00000 0.00000 0.00128
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 N 1S 1.99854 0.99927 0.99927 0.00000
|
|
2 2S 0.75577 0.37788 0.37788 0.00000
|
|
3 3S 0.63809 0.31905 0.31905 0.00000
|
|
4 4PX 0.70036 0.35018 0.35018 0.00000
|
|
5 4PY 0.70036 0.35018 0.35018 0.00000
|
|
6 4PZ 0.92959 0.46479 0.46479 0.00000
|
|
7 5PX 0.37183 0.18591 0.18591 0.00000
|
|
8 5PY 0.37183 0.18591 0.18591 0.00000
|
|
9 5PZ 0.77370 0.38685 0.38685 0.00000
|
|
10 6D 0 0.00027 0.00013 0.00013 0.00000
|
|
11 6D+1 0.00792 0.00396 0.00396 0.00000
|
|
12 6D-1 0.00792 0.00396 0.00396 0.00000
|
|
13 6D+2 0.00456 0.00228 0.00228 0.00000
|
|
14 6D-2 0.00456 0.00228 0.00228 0.00000
|
|
15 2 H 1S 0.72566 0.36283 0.36283 0.00000
|
|
16 2S 0.12792 0.06396 0.06396 0.00000
|
|
17 3PX 0.00988 0.00494 0.00494 0.00000
|
|
18 3PY 0.03205 0.01602 0.01602 0.00000
|
|
19 3PZ 0.01607 0.00803 0.00803 0.00000
|
|
20 3 H 1S 0.72566 0.36283 0.36283 0.00000
|
|
21 2S 0.12792 0.06396 0.06396 0.00000
|
|
22 3PX 0.02650 0.01325 0.01325 0.00000
|
|
23 3PY 0.01542 0.00771 0.00771 0.00000
|
|
24 3PZ 0.01607 0.00803 0.00803 0.00000
|
|
25 4 H 1S 0.72566 0.36283 0.36283 0.00000
|
|
26 2S 0.12792 0.06396 0.06396 0.00000
|
|
27 3PX 0.02650 0.01325 0.01325 0.00000
|
|
28 3PY 0.01542 0.00771 0.00771 0.00000
|
|
29 3PZ 0.01607 0.00803 0.00803 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4
|
|
1 N 6.099632 0.388547 0.388547 0.388547
|
|
2 H 0.388547 0.581108 -0.029040 -0.029040
|
|
3 H 0.388547 -0.029040 0.581108 -0.029040
|
|
4 H 0.388547 -0.029040 -0.029040 0.581108
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4
|
|
1 N 0.000000 0.000000 0.000000 0.000000
|
|
2 H 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 N -0.265275 0.000000
|
|
2 H 0.088425 0.000000
|
|
3 H 0.088425 0.000000
|
|
4 H 0.088425 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
|
|
Electronic spatial extent (au): <R**2>= 26.0301
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -1.7535 Tot= 1.7535
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -6.1128 YY= -6.1128 ZZ= -8.5739
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.8204 YY= 0.8204 ZZ= -1.6407
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.7872 ZZZ= -1.4793 XYY= 0.0000
|
|
XXY= -0.7872 XXZ= -0.8336 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.8336 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -9.4137 YYYY= -9.4137 ZZZZ= -9.2217 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3500 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -3.1379 XXZZ= -3.1392 YYZZ= -3.1392
|
|
XXYZ= 0.3500 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.190567219859D+01 E-N=-1.556546670689D+02 KE= 5.609190403674D+01
|
|
Symmetry A' KE= 5.354500631609D+01
|
|
Symmetry A" KE= 2.546897720651D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -15.539127 22.124772
|
|
2 (A1)--O -1.131988 1.780743
|
|
3 (E)--O -0.612927 1.273449
|
|
4 (E)--O -0.612927 1.273449
|
|
5 (A1)--O -0.422830 1.593539
|
|
6 (A1)--V 0.185855 0.689569
|
|
7 (E)--V 0.269854 0.680184
|
|
8 (E)--V 0.269854 0.680184
|
|
9 (E)--V 0.726638 1.511419
|
|
10 (E)--V 0.726638 1.511419
|
|
11 (A1)--V 0.884947 2.210155
|
|
12 (A1)--V 0.998856 2.660714
|
|
13 (E)--V 1.073018 2.569840
|
|
14 (E)--V 1.073018 2.569840
|
|
15 (E)--V 1.311660 1.820199
|
|
16 (E)--V 1.311660 1.820199
|
|
17 (A1)--V 1.382606 2.300665
|
|
18 (A2)--V 1.768490 2.146093
|
|
19 (A1)--V 1.922035 2.705899
|
|
20 (E)--V 1.956386 2.332418
|
|
21 (E)--V 1.956386 2.332418
|
|
22 (E)--V 2.296043 3.457276
|
|
23 (E)--V 2.296043 3.457276
|
|
24 (A1)--V 2.574855 3.633245
|
|
25 (E)--V 2.819739 3.547333
|
|
26 (E)--V 2.819739 3.547333
|
|
27 (A1)--V 2.939908 4.447076
|
|
28 (E)--V 3.314420 4.912561
|
|
29 (E)--V 3.314420 4.912561
|
|
Total kinetic energy from orbitals= 5.609190403674D+01
|
|
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 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 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 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Tue Mar 26 00:02:28 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H3N1\LOOS\26-Mar-2019\0\
|
|
\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\N\X,1,1.\H,1,1.0171943
|
|
3,2,113.26166981\H,1,1.01719433,2,113.26166981,3,120.,0\H,1,1.01719433
|
|
,2,113.26166981,3,240.,0\\Version=ES64L-G09RevD.01\State=1-A1\HF=-56.1
|
|
955078\MP2=-56.3823321\MP3=-56.3960015\PUHF=-56.1955078\PMP2-0=-56.382
|
|
3321\MP4SDQ=-56.3982177\CCSD=-56.3986073\CCSD(T)=-56.4024628\RMSD=2.17
|
|
7e-09\PG=C03V [C3(N1),3SGV(H1)]\\@
|
|
|
|
|
|
THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS.
|
|
|
|
-- ZIGGY
|
|
Job cpu time: 0 days 0 hours 0 minutes 8.9 seconds.
|
|
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Tue Mar 26 00:02:29 2019.
|