v5z
This commit is contained in:
parent
2d8a5b1ed5
commit
25322128fa
19883
G09/Large_core/Molecules/v5z/Na2.out
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19883
G09/Large_core/Molecules/v5z/Na2.out
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19857
G09/Large_core/Molecules/v5z/NaCl.out
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19857
G09/Large_core/Molecules/v5z/NaCl.out
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18364
G09/Large_core/Molecules/v5z/O2.out
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18364
G09/Large_core/Molecules/v5z/O2.out
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12274
G09/Large_core/Molecules/v5z/OH.out
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12274
G09/Large_core/Molecules/v5z/OH.out
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19882
G09/Large_core/Molecules/v5z/P2.out
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19882
G09/Large_core/Molecules/v5z/P2.out
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22877
G09/Large_core/Molecules/v5z/PH2.out
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G09/Large_core/Molecules/v5z/PH2.out
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35966
G09/Large_core/Molecules/v5z/PH3.out
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35966
G09/Large_core/Molecules/v5z/PH3.out
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19871
G09/Large_core/Molecules/v5z/S2.out
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19871
G09/Large_core/Molecules/v5z/S2.out
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19289
G09/Large_core/Molecules/v5z/SO.out
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G09/Large_core/Molecules/v5z/SO.out
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40875
G09/Large_core/Molecules/v5z/SO2.out
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40875
G09/Large_core/Molecules/v5z/SO2.out
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19888
G09/Large_core/Molecules/v5z/Si2.out
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19888
G09/Large_core/Molecules/v5z/Si2.out
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138992
G09/Large_core/Molecules/v5z/Si2H6.out
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138992
G09/Large_core/Molecules/v5z/Si2H6.out
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22885
G09/Large_core/Molecules/v5z/SiH2_1A1.out
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G09/Large_core/Molecules/v5z/SiH2_1A1.out
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22926
G09/Large_core/Molecules/v5z/SiH2_3B1.out
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G09/Large_core/Molecules/v5z/SiH2_3B1.out
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766
G09/Large_core/Molecules/v5z/SiH3.out
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766
G09/Large_core/Molecules/v5z/SiH3.out
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@ -0,0 +1,766 @@
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Entering Gaussian System, Link 0=g09
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Input=SiH3.inp
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Output=SiH3.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42440/Gau-155126.inp" -scrdir="/mnt/beegfs/tmpdir/42440/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 155127.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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5-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-------------------------------------
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#p ROCCSD(T) cc-pV5Z 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=16,6=3,11=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 Fri Apr 5 08:55:39 2019, MaxMem= 13421772800 cpu: 1.4
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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 = 2
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Si
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X 1 1.
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H 1 R 2 BETA
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H 1 R 2 BETA 3 120. 0
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H 1 R 2 BETA 3 -120. 0
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Variables:
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R 1.48481
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BETA 107.8909
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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= 28 1 1 1
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AtmWgt= 27.9769284 1.0078250 1.0078250 1.0078250
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NucSpn= 0 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 2.7928460 2.7928460 2.7928460
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AtZNuc= 14.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Fri Apr 5 08:55:39 2019, MaxMem= 13421772800 cpu: 1.3
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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 14 0 0.000000 0.000000 0.000000
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2 1 0 1.413007 0.000000 -0.456141
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3 1 0 -0.706504 -1.223700 -0.456141
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4 1 0 -0.706504 1.223700 -0.456141
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4
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1 Si 0.000000
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2 H 1.484808 0.000000
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3 H 1.484808 2.447400 0.000000
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4 H 1.484808 2.447400 2.447400 0.000000
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Stoichiometry H3Si(2)
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Framework group C3V[C3(Si),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 14 0 0.000000 0.000000 0.080495
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2 1 0 0.000000 1.413007 -0.375646
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3 1 0 1.223700 -0.706504 -0.375646
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4 1 0 -1.223700 -0.706504 -0.375646
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---------------------------------------------------------------------
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Rotational constants (GHZ): 140.9294079 140.9294079 83.7186163
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Leave Link 202 at Fri Apr 5 08:55:39 2019, MaxMem= 13421772800 cpu: 0.9
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pV5Z (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 19 primitive shells out of 136 were deleted.
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AO basis set (Overlap normalization):
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Atom Si1 Shell 1 S 14 bf 1 - 1 0.000000000000 0.000000000000 0.152114449914
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0.3948000000D+07 0.2040872859D-05
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0.5911000000D+06 0.1584637525D-04
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0.1345000000D+06 0.8339394765D-04
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0.3812000000D+05 0.3515013326D-03
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0.1246000000D+05 0.1277118250D-02
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0.4504000000D+04 0.4153566115D-02
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0.1758000000D+04 0.1230792967D-01
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0.7291000000D+03 0.3332294250D-01
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0.3180000000D+03 0.8101436913D-01
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0.1446000000D+03 0.1703423148D+00
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0.6797000000D+02 0.2869414681D+00
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0.3282000000D+02 0.3303191586D+00
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0.1603000000D+02 0.1965394819D+00
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0.7396000000D+01 0.3563452438D-01
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Atom Si1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 0.152114449914
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0.4504000000D+04 -0.2193876996D-04
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0.1758000000D+04 -0.8423552025D-04
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0.7291000000D+03 -0.7916612886D-03
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0.3180000000D+03 -0.3682405620D-02
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0.1446000000D+03 -0.1899642691D-01
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0.6797000000D+02 -0.6626604845D-01
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0.3282000000D+02 -0.1857004063D+00
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0.1603000000D+02 -0.1971042190D+00
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0.7396000000D+01 0.2581674569D+00
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0.3661000000D+01 0.9637657221D+00
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Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.152114449914
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0.7291000000D+03 -0.7131932657D-04
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0.1446000000D+03 -0.6950957134D-03
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0.6797000000D+02 0.6715840347D-04
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0.3282000000D+02 -0.1754008400D-02
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0.1603000000D+02 0.9953305242D-02
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0.7396000000D+01 -0.2360406110D-01
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0.3661000000D+01 -0.1343687048D+00
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0.1823000000D+01 -0.8623637931D+00
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Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.152114449914
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0.9147000000D+00 0.1000000000D+01
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Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.152114449914
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0.3393000000D+00 0.1000000000D+01
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Atom Si1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.152114449914
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0.1500000000D+00 0.1000000000D+01
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Atom Si1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.152114449914
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0.6438000000D-01 0.1000000000D+01
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Atom Si1 Shell 8 P 7 bf 8 - 10 0.000000000000 0.000000000000 0.152114449914
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0.1780000000D+04 0.3945930348D-03
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0.4218000000D+03 0.3240665813D-02
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0.1367000000D+03 0.1827795416D-01
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0.5181000000D+02 0.6545787944D-01
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0.2160000000D+02 0.1932008769D+00
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0.9563000000D+01 0.3359431150D+00
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0.4350000000D+01 0.5310000684D+00
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Atom Si1 Shell 9 P 6 bf 11 - 13 0.000000000000 0.000000000000 0.152114449914
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0.1367000000D+03 0.9090151537D-03
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0.5181000000D+02 -0.4472310346D-02
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0.2160000000D+02 -0.1526112998D-01
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0.9563000000D+01 -0.1334763639D+00
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0.4350000000D+01 -0.1581566018D+00
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0.2006000000D+01 -0.7756890351D+00
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Atom Si1 Shell 10 P 1 bf 14 - 16 0.000000000000 0.000000000000 0.152114449914
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0.9205000000D+00 0.1000000000D+01
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Atom Si1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 0.152114449914
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0.3500000000D+00 0.1000000000D+01
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Atom Si1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 0.152114449914
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0.1381000000D+00 0.1000000000D+01
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Atom Si1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 0.152114449914
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0.5338000000D-01 0.1000000000D+01
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Atom Si1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 0.152114449914
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0.1260000000D+00 0.1000000000D+01
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Atom Si1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 0.152114449914
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0.3210000000D+00 0.1000000000D+01
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Atom Si1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 0.152114449914
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0.8170000000D+00 0.1000000000D+01
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Atom Si1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.152114449914
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0.2082000000D+01 0.1000000000D+01
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Atom Si1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 0.152114449914
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0.1690000000D+00 0.1000000000D+01
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Atom Si1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 0.152114449914
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0.3410000000D+00 0.1000000000D+01
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Atom Si1 Shell 20 F 1 bf 60 - 66 0.000000000000 0.000000000000 0.152114449914
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0.6880000000D+00 0.1000000000D+01
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Atom Si1 Shell 21 G 1 bf 67 - 75 0.000000000000 0.000000000000 0.152114449914
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0.3200000000D+00 0.1000000000D+01
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Atom Si1 Shell 22 G 1 bf 76 - 84 0.000000000000 0.000000000000 0.152114449914
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0.7050000000D+00 0.1000000000D+01
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Atom Si1 Shell 23 H 1 bf 85 - 95 0.000000000000 0.000000000000 0.152114449914
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0.5830000000D+00 0.1000000000D+01
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Atom H2 Shell 24 S 4 bf 96 - 96 0.000000000000 2.670196653469 -0.709867432932
|
||||||
|
0.4020000000D+03 0.5088104278D-02
|
||||||
|
0.6024000000D+02 0.3948295972D-01
|
||||||
|
0.1373000000D+02 0.2042718854D+00
|
||||||
|
0.3905000000D+01 0.8184370745D+00
|
||||||
|
Atom H2 Shell 25 S 1 bf 97 - 97 0.000000000000 2.670196653469 -0.709867432932
|
||||||
|
0.1283000000D+01 0.1000000000D+01
|
||||||
|
Atom H2 Shell 26 S 1 bf 98 - 98 0.000000000000 2.670196653469 -0.709867432932
|
||||||
|
0.4655000000D+00 0.1000000000D+01
|
||||||
|
Atom H2 Shell 27 S 1 bf 99 - 99 0.000000000000 2.670196653469 -0.709867432932
|
||||||
|
0.1811000000D+00 0.1000000000D+01
|
||||||
|
Atom H2 Shell 28 S 1 bf 100 - 100 0.000000000000 2.670196653469 -0.709867432932
|
||||||
|
0.7279000000D-01 0.1000000000D+01
|
||||||
|
Atom H2 Shell 29 P 1 bf 101 - 103 0.000000000000 2.670196653469 -0.709867432932
|
||||||
|
0.4516000000D+01 0.1000000000D+01
|
||||||
|
Atom H2 Shell 30 P 1 bf 104 - 106 0.000000000000 2.670196653469 -0.709867432932
|
||||||
|
0.1712000000D+01 0.1000000000D+01
|
||||||
|
Atom H2 Shell 31 P 1 bf 107 - 109 0.000000000000 2.670196653469 -0.709867432932
|
||||||
|
0.6490000000D+00 0.1000000000D+01
|
||||||
|
Atom H2 Shell 32 P 1 bf 110 - 112 0.000000000000 2.670196653469 -0.709867432932
|
||||||
|
0.2460000000D+00 0.1000000000D+01
|
||||||
|
Atom H2 Shell 33 D 1 bf 113 - 117 0.000000000000 2.670196653469 -0.709867432932
|
||||||
|
0.2950000000D+01 0.1000000000D+01
|
||||||
|
Atom H2 Shell 34 D 1 bf 118 - 122 0.000000000000 2.670196653469 -0.709867432932
|
||||||
|
0.1206000000D+01 0.1000000000D+01
|
||||||
|
Atom H2 Shell 35 D 1 bf 123 - 127 0.000000000000 2.670196653469 -0.709867432932
|
||||||
|
0.4930000000D+00 0.1000000000D+01
|
||||||
|
Atom H2 Shell 36 F 1 bf 128 - 134 0.000000000000 2.670196653469 -0.709867432932
|
||||||
|
0.2506000000D+01 0.1000000000D+01
|
||||||
|
Atom H2 Shell 37 F 1 bf 135 - 141 0.000000000000 2.670196653469 -0.709867432932
|
||||||
|
0.8750000000D+00 0.1000000000D+01
|
||||||
|
Atom H2 Shell 38 G 1 bf 142 - 150 0.000000000000 2.670196653469 -0.709867432932
|
||||||
|
0.2358000000D+01 0.1000000000D+01
|
||||||
|
Atom H3 Shell 39 S 4 bf 151 - 151 2.312458135004 -1.335098326734 -0.709867432932
|
||||||
|
0.4020000000D+03 0.5088104278D-02
|
||||||
|
0.6024000000D+02 0.3948295972D-01
|
||||||
|
0.1373000000D+02 0.2042718854D+00
|
||||||
|
0.3905000000D+01 0.8184370745D+00
|
||||||
|
Atom H3 Shell 40 S 1 bf 152 - 152 2.312458135004 -1.335098326734 -0.709867432932
|
||||||
|
0.1283000000D+01 0.1000000000D+01
|
||||||
|
Atom H3 Shell 41 S 1 bf 153 - 153 2.312458135004 -1.335098326734 -0.709867432932
|
||||||
|
0.4655000000D+00 0.1000000000D+01
|
||||||
|
Atom H3 Shell 42 S 1 bf 154 - 154 2.312458135004 -1.335098326734 -0.709867432932
|
||||||
|
0.1811000000D+00 0.1000000000D+01
|
||||||
|
Atom H3 Shell 43 S 1 bf 155 - 155 2.312458135004 -1.335098326734 -0.709867432932
|
||||||
|
0.7279000000D-01 0.1000000000D+01
|
||||||
|
Atom H3 Shell 44 P 1 bf 156 - 158 2.312458135004 -1.335098326734 -0.709867432932
|
||||||
|
0.4516000000D+01 0.1000000000D+01
|
||||||
|
Atom H3 Shell 45 P 1 bf 159 - 161 2.312458135004 -1.335098326734 -0.709867432932
|
||||||
|
0.1712000000D+01 0.1000000000D+01
|
||||||
|
Atom H3 Shell 46 P 1 bf 162 - 164 2.312458135004 -1.335098326734 -0.709867432932
|
||||||
|
0.6490000000D+00 0.1000000000D+01
|
||||||
|
Atom H3 Shell 47 P 1 bf 165 - 167 2.312458135004 -1.335098326734 -0.709867432932
|
||||||
|
0.2460000000D+00 0.1000000000D+01
|
||||||
|
Atom H3 Shell 48 D 1 bf 168 - 172 2.312458135004 -1.335098326734 -0.709867432932
|
||||||
|
0.2950000000D+01 0.1000000000D+01
|
||||||
|
Atom H3 Shell 49 D 1 bf 173 - 177 2.312458135004 -1.335098326734 -0.709867432932
|
||||||
|
0.1206000000D+01 0.1000000000D+01
|
||||||
|
Atom H3 Shell 50 D 1 bf 178 - 182 2.312458135004 -1.335098326734 -0.709867432932
|
||||||
|
0.4930000000D+00 0.1000000000D+01
|
||||||
|
Atom H3 Shell 51 F 1 bf 183 - 189 2.312458135004 -1.335098326734 -0.709867432932
|
||||||
|
0.2506000000D+01 0.1000000000D+01
|
||||||
|
Atom H3 Shell 52 F 1 bf 190 - 196 2.312458135004 -1.335098326734 -0.709867432932
|
||||||
|
0.8750000000D+00 0.1000000000D+01
|
||||||
|
Atom H3 Shell 53 G 1 bf 197 - 205 2.312458135004 -1.335098326734 -0.709867432932
|
||||||
|
0.2358000000D+01 0.1000000000D+01
|
||||||
|
Atom H4 Shell 54 S 4 bf 206 - 206 -2.312458135004 -1.335098326734 -0.709867432932
|
||||||
|
0.4020000000D+03 0.5088104278D-02
|
||||||
|
0.6024000000D+02 0.3948295972D-01
|
||||||
|
0.1373000000D+02 0.2042718854D+00
|
||||||
|
0.3905000000D+01 0.8184370745D+00
|
||||||
|
Atom H4 Shell 55 S 1 bf 207 - 207 -2.312458135004 -1.335098326734 -0.709867432932
|
||||||
|
0.1283000000D+01 0.1000000000D+01
|
||||||
|
Atom H4 Shell 56 S 1 bf 208 - 208 -2.312458135004 -1.335098326734 -0.709867432932
|
||||||
|
0.4655000000D+00 0.1000000000D+01
|
||||||
|
Atom H4 Shell 57 S 1 bf 209 - 209 -2.312458135004 -1.335098326734 -0.709867432932
|
||||||
|
0.1811000000D+00 0.1000000000D+01
|
||||||
|
Atom H4 Shell 58 S 1 bf 210 - 210 -2.312458135004 -1.335098326734 -0.709867432932
|
||||||
|
0.7279000000D-01 0.1000000000D+01
|
||||||
|
Atom H4 Shell 59 P 1 bf 211 - 213 -2.312458135004 -1.335098326734 -0.709867432932
|
||||||
|
0.4516000000D+01 0.1000000000D+01
|
||||||
|
Atom H4 Shell 60 P 1 bf 214 - 216 -2.312458135004 -1.335098326734 -0.709867432932
|
||||||
|
0.1712000000D+01 0.1000000000D+01
|
||||||
|
Atom H4 Shell 61 P 1 bf 217 - 219 -2.312458135004 -1.335098326734 -0.709867432932
|
||||||
|
0.6490000000D+00 0.1000000000D+01
|
||||||
|
Atom H4 Shell 62 P 1 bf 220 - 222 -2.312458135004 -1.335098326734 -0.709867432932
|
||||||
|
0.2460000000D+00 0.1000000000D+01
|
||||||
|
Atom H4 Shell 63 D 1 bf 223 - 227 -2.312458135004 -1.335098326734 -0.709867432932
|
||||||
|
0.2950000000D+01 0.1000000000D+01
|
||||||
|
Atom H4 Shell 64 D 1 bf 228 - 232 -2.312458135004 -1.335098326734 -0.709867432932
|
||||||
|
0.1206000000D+01 0.1000000000D+01
|
||||||
|
Atom H4 Shell 65 D 1 bf 233 - 237 -2.312458135004 -1.335098326734 -0.709867432932
|
||||||
|
0.4930000000D+00 0.1000000000D+01
|
||||||
|
Atom H4 Shell 66 F 1 bf 238 - 244 -2.312458135004 -1.335098326734 -0.709867432932
|
||||||
|
0.2506000000D+01 0.1000000000D+01
|
||||||
|
Atom H4 Shell 67 F 1 bf 245 - 251 -2.312458135004 -1.335098326734 -0.709867432932
|
||||||
|
0.8750000000D+00 0.1000000000D+01
|
||||||
|
Atom H4 Shell 68 G 1 bf 252 - 260 -2.312458135004 -1.335098326734 -0.709867432932
|
||||||
|
0.2358000000D+01 0.1000000000D+01
|
||||||
|
There are 199 symmetry adapted cartesian basis functions of A' symmetry.
|
||||||
|
There are 141 symmetry adapted cartesian basis functions of A" symmetry.
|
||||||
|
There are 149 symmetry adapted basis functions of A' symmetry.
|
||||||
|
There are 111 symmetry adapted basis functions of A" symmetry.
|
||||||
|
260 basis functions, 411 primitive gaussians, 340 cartesian basis functions
|
||||||
|
9 alpha electrons 8 beta electrons
|
||||||
|
nuclear repulsion energy 15.6172260609 Hartrees.
|
||||||
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||||||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||||||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||||
|
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||||||
|
Integral buffers will be 131072 words long.
|
||||||
|
Raffenetti 2 integral format.
|
||||||
|
Two-electron integral symmetry is turned on.
|
||||||
|
Leave Link 301 at Fri Apr 5 08:55:39 2019, MaxMem= 13421772800 cpu: 1.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||||
|
One-electron integrals computed using PRISM.
|
||||||
|
One-electron integral symmetry used in STVInt
|
||||||
|
NBasis= 260 RedAO= T EigKep= 1.12D-04 NBF= 149 111
|
||||||
|
NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 149 111
|
||||||
|
Leave Link 302 at Fri Apr 5 08:55:40 2019, MaxMem= 13421772800 cpu: 10.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
|
DipDrv: MaxL=1.
|
||||||
|
Leave Link 303 at Fri Apr 5 08:55:40 2019, MaxMem= 13421772800 cpu: 1.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||||
|
ExpMin= 5.34D-02 ExpMax= 3.95D+06 ExpMxC= 1.76D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||||
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
|
||||||
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
Harris En= -290.376673589015
|
||||||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||||||
|
Initial guess orbital symmetries:
|
||||||
|
Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1)
|
||||||
|
Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E)
|
||||||
|
(A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1)
|
||||||
|
(A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E)
|
||||||
|
(E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1)
|
||||||
|
(E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1)
|
||||||
|
(A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E)
|
||||||
|
(E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E)
|
||||||
|
(E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (E)
|
||||||
|
(E) (A1) (A2) (E) (E) (A2) (A1) (E) (E) (A1) (E)
|
||||||
|
(E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E)
|
||||||
|
(A1) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (E)
|
||||||
|
(E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E)
|
||||||
|
(E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2)
|
||||||
|
(A1) (E) (E) (E) (E) (A2) (E) (E) (A2) (A1) (E)
|
||||||
|
(E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E)
|
||||||
|
(E) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (E)
|
||||||
|
(E) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (A1) (E)
|
||||||
|
(E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E)
|
||||||
|
(E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1)
|
||||||
|
(E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E)
|
||||||
|
(E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E)
|
||||||
|
(E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1)
|
||||||
|
(E) (E) (E) (E) (A2) (A1) (E) (E) (A1)
|
||||||
|
The electronic state of the initial guess is 2-A1.
|
||||||
|
Leave Link 401 at Fri Apr 5 08:55:41 2019, MaxMem= 13421772800 cpu: 16.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||||
|
Restricted open shell SCF:
|
||||||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||||||
|
Integral symmetry usage will be decided dynamically.
|
||||||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=864476328.
|
||||||
|
IVT= 376490 IEndB= 376490 NGot= 13421772800 MDV= 12845306399
|
||||||
|
LenX= 12845306399 LenY= 12845190358
|
||||||
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||||||
|
Requested convergence on MAX density matrix=1.00D-06.
|
||||||
|
Requested convergence on energy=1.00D-06.
|
||||||
|
No special actions if energy rises.
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
|
||||||
|
Cycle 1 Pass 1 IDiag 1:
|
||||||
|
E= -290.607512223307
|
||||||
|
DIIS: error= 3.70D-02 at cycle 1 NSaved= 1.
|
||||||
|
NSaved= 1 IEnMin= 1 EnMin= -290.607512223307 IErMin= 1 ErrMin= 3.70D-02
|
||||||
|
ErrMax= 3.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-01 BMatP= 1.26D-01
|
||||||
|
IDIUse=3 WtCom= 6.30D-01 WtEn= 3.70D-01
|
||||||
|
Coeff-Com: 0.100D+01
|
||||||
|
Coeff-En: 0.100D+01
|
||||||
|
Coeff: 0.100D+01
|
||||||
|
Gap= 0.243 Goal= None Shift= 0.000
|
||||||
|
GapD= 0.243 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||||||
|
Damping current iteration by 5.00D-01
|
||||||
|
RMSDP=9.94D-04 MaxDP=1.00D-01 OVMax= 1.21D-01
|
||||||
|
|
||||||
|
Cycle 2 Pass 1 IDiag 1:
|
||||||
|
E= -290.623967249655 Delta-E= -0.016455026348 Rises=F Damp=T
|
||||||
|
DIIS: error= 1.87D-02 at cycle 2 NSaved= 2.
|
||||||
|
NSaved= 2 IEnMin= 2 EnMin= -290.623967249655 IErMin= 2 ErrMin= 1.87D-02
|
||||||
|
ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-02 BMatP= 1.26D-01
|
||||||
|
IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01
|
||||||
|
Coeff-Com: -0.106D+01 0.206D+01
|
||||||
|
Coeff-En: 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.858D+00 0.186D+01
|
||||||
|
Gap= 0.193 Goal= None Shift= 0.000
|
||||||
|
RMSDP=8.04D-04 MaxDP=1.03D-01 DE=-1.65D-02 OVMax= 6.47D-02
|
||||||
|
|
||||||
|
Cycle 3 Pass 1 IDiag 1:
|
||||||
|
E= -290.642574975000 Delta-E= -0.018607725344 Rises=F Damp=F
|
||||||
|
DIIS: error= 3.52D-03 at cycle 3 NSaved= 3.
|
||||||
|
NSaved= 3 IEnMin= 3 EnMin= -290.642574975000 IErMin= 3 ErrMin= 3.52D-03
|
||||||
|
ErrMax= 3.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-04 BMatP= 3.48D-02
|
||||||
|
IDIUse=3 WtCom= 9.65D-01 WtEn= 3.52D-02
|
||||||
|
Coeff-Com: -0.396D+00 0.732D+00 0.665D+00
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.382D+00 0.706D+00 0.676D+00
|
||||||
|
Gap= 0.198 Goal= None Shift= 0.000
|
||||||
|
RMSDP=6.90D-04 MaxDP=1.10D-01 DE=-1.86D-02 OVMax= 5.32D-02
|
||||||
|
|
||||||
|
Cycle 4 Pass 1 IDiag 1:
|
||||||
|
E= -290.644479394990 Delta-E= -0.001904419990 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.28D-03 at cycle 4 NSaved= 4.
|
||||||
|
NSaved= 4 IEnMin= 4 EnMin= -290.644479394990 IErMin= 4 ErrMin= 1.28D-03
|
||||||
|
ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 8.34D-04
|
||||||
|
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02
|
||||||
|
Coeff-Com: -0.769D-01 0.145D+00-0.210D+00 0.114D+01
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.759D-01 0.143D+00-0.207D+00 0.114D+01
|
||||||
|
Gap= 0.197 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.31D-04 MaxDP=1.60D-02 DE=-1.90D-03 OVMax= 2.20D-02
|
||||||
|
|
||||||
|
Cycle 5 Pass 1 IDiag 1:
|
||||||
|
E= -290.644864427980 Delta-E= -0.000385032990 Rises=F Damp=F
|
||||||
|
DIIS: error= 5.69D-04 at cycle 5 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 5 EnMin= -290.644864427980 IErMin= 5 ErrMin= 5.69D-04
|
||||||
|
ErrMax= 5.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-05 BMatP= 1.30D-04
|
||||||
|
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.69D-03
|
||||||
|
Coeff-Com: -0.227D-02 0.598D-02-0.119D+00-0.153D+00 0.127D+01
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.226D-02 0.594D-02-0.119D+00-0.153D+00 0.127D+01
|
||||||
|
Gap= 0.197 Goal= None Shift= 0.000
|
||||||
|
RMSDP=7.85D-05 MaxDP=7.80D-03 DE=-3.85D-04 OVMax= 1.25D-02
|
||||||
|
|
||||||
|
Cycle 6 Pass 1 IDiag 1:
|
||||||
|
E= -290.644934213142 Delta-E= -0.000069785161 Rises=F Damp=F
|
||||||
|
DIIS: error= 7.61D-05 at cycle 6 NSaved= 6.
|
||||||
|
NSaved= 6 IEnMin= 6 EnMin= -290.644934213142 IErMin= 6 ErrMin= 7.61D-05
|
||||||
|
ErrMax= 7.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-07 BMatP= 2.12D-05
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.324D-02-0.600D-02-0.445D-02 0.724D-02-0.148D+00 0.115D+01
|
||||||
|
Coeff: 0.324D-02-0.600D-02-0.445D-02 0.724D-02-0.148D+00 0.115D+01
|
||||||
|
Gap= 0.197 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.63D-05 MaxDP=2.26D-03 DE=-6.98D-05 OVMax= 1.77D-03
|
||||||
|
|
||||||
|
Cycle 7 Pass 1 IDiag 1:
|
||||||
|
E= -290.644935906308 Delta-E= -0.000001693167 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.59D-05 at cycle 7 NSaved= 7.
|
||||||
|
NSaved= 7 IEnMin= 7 EnMin= -290.644935906308 IErMin= 7 ErrMin= 1.59D-05
|
||||||
|
ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-08 BMatP= 6.69D-07
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.797D-03 0.142D-02 0.282D-02 0.190D-01-0.788D-01 0.162D+00
|
||||||
|
Coeff-Com: 0.895D+00
|
||||||
|
Coeff: -0.797D-03 0.142D-02 0.282D-02 0.190D-01-0.788D-01 0.162D+00
|
||||||
|
Coeff: 0.895D+00
|
||||||
|
Gap= 0.197 Goal= None Shift= 0.000
|
||||||
|
RMSDP=5.55D-06 MaxDP=5.78D-04 DE=-1.69D-06 OVMax= 3.54D-04
|
||||||
|
|
||||||
|
Cycle 8 Pass 1 IDiag 1:
|
||||||
|
E= -290.644935960260 Delta-E= -0.000000053951 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.82D-06 at cycle 8 NSaved= 8.
|
||||||
|
NSaved= 8 IEnMin= 8 EnMin= -290.644935960260 IErMin= 8 ErrMin= 2.82D-06
|
||||||
|
ErrMax= 2.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 3.72D-08
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.360D-03-0.652D-03-0.868D-03-0.249D-02 0.850D-02-0.321D-01
|
||||||
|
Coeff-Com: -0.290D-01 0.106D+01
|
||||||
|
Coeff: 0.360D-03-0.652D-03-0.868D-03-0.249D-02 0.850D-02-0.321D-01
|
||||||
|
Coeff: -0.290D-01 0.106D+01
|
||||||
|
Gap= 0.197 Goal= None Shift= 0.000
|
||||||
|
RMSDP=5.54D-07 MaxDP=5.52D-05 DE=-5.40D-08 OVMax= 1.06D-04
|
||||||
|
|
||||||
|
Cycle 9 Pass 1 IDiag 1:
|
||||||
|
E= -290.644935962970 Delta-E= -0.000000002710 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.03D-06 at cycle 9 NSaved= 9.
|
||||||
|
NSaved= 9 IEnMin= 9 EnMin= -290.644935962970 IErMin= 9 ErrMin= 1.03D-06
|
||||||
|
ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 1.05D-09
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.261D-04 0.409D-04 0.378D-03 0.120D-03 0.500D-03-0.150D-02
|
||||||
|
Coeff-Com: -0.139D-01-0.108D+00 0.112D+01
|
||||||
|
Coeff: -0.261D-04 0.409D-04 0.378D-03 0.120D-03 0.500D-03-0.150D-02
|
||||||
|
Coeff: -0.139D-01-0.108D+00 0.112D+01
|
||||||
|
Gap= 0.197 Goal= None Shift= 0.000
|
||||||
|
RMSDP=3.69D-07 MaxDP=4.74D-05 DE=-2.71D-09 OVMax= 3.25D-05
|
||||||
|
|
||||||
|
Cycle 10 Pass 1 IDiag 1:
|
||||||
|
E= -290.644935963253 Delta-E= -0.000000000283 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.35D-07 at cycle 10 NSaved= 10.
|
||||||
|
NSaved=10 IEnMin=10 EnMin= -290.644935963253 IErMin=10 ErrMin= 1.35D-07
|
||||||
|
ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-12 BMatP= 1.00D-10
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.653D-05-0.118D-04-0.169D-04-0.754D-05-0.717D-04 0.162D-02
|
||||||
|
Coeff-Com: -0.743D-03-0.356D-01 0.148D-01 0.102D+01
|
||||||
|
Coeff: 0.653D-05-0.118D-04-0.169D-04-0.754D-05-0.717D-04 0.162D-02
|
||||||
|
Coeff: -0.743D-03-0.356D-01 0.148D-01 0.102D+01
|
||||||
|
Gap= 0.197 Goal= None Shift= 0.000
|
||||||
|
RMSDP=5.10D-08 MaxDP=7.18D-06 DE=-2.83D-10 OVMax= 3.92D-06
|
||||||
|
|
||||||
|
Cycle 11 Pass 1 IDiag 1:
|
||||||
|
E= -290.644935963255 Delta-E= -0.000000000003 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.56D-08 at cycle 11 NSaved= 11.
|
||||||
|
NSaved=11 IEnMin=11 EnMin= -290.644935963255 IErMin=11 ErrMin= 1.56D-08
|
||||||
|
ErrMax= 1.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-14 BMatP= 1.61D-12
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.494D-06-0.778D-06-0.731D-05-0.793D-05 0.744D-06-0.986D-04
|
||||||
|
Coeff-Com: 0.403D-03 0.502D-02-0.427D-01-0.201D-01 0.106D+01
|
||||||
|
Coeff: 0.494D-06-0.778D-06-0.731D-05-0.793D-05 0.744D-06-0.986D-04
|
||||||
|
Coeff: 0.403D-03 0.502D-02-0.427D-01-0.201D-01 0.106D+01
|
||||||
|
Gap= 0.197 Goal= None Shift= 0.000
|
||||||
|
RMSDP=6.16D-09 MaxDP=7.25D-07 DE=-2.50D-12 OVMax= 5.74D-07
|
||||||
|
|
||||||
|
SCF Done: E(ROHF) = -290.644935963 A.U. after 11 cycles
|
||||||
|
NFock= 11 Conv=0.62D-08 -V/T= 2.0001
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||||
|
<L.S>= 0.000000000000E+00
|
||||||
|
KE= 2.906238370323D+02 PE=-7.241871827039D+02 EE= 1.273011836475D+02
|
||||||
|
Annihilation of the first spin contaminant:
|
||||||
|
S**2 before annihilation 0.7500, after 0.7500
|
||||||
|
Leave Link 502 at Fri Apr 5 08:56:02 2019, MaxMem= 13421772800 cpu: 519.0
|
||||||
|
(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>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||||
|
ExpMin= 5.34D-02 ExpMax= 3.95D+06 ExpMxC= 1.76D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||||||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||||
|
Largest valence mixing into a core orbital is 3.16D-04
|
||||||
|
Largest core mixing into a valence orbital is 8.09D-05
|
||||||
|
Largest valence mixing into a core orbital is 3.25D-04
|
||||||
|
Largest core mixing into a valence orbital is 7.87D-05
|
||||||
|
Range of M.O.s used for correlation: 6 260
|
||||||
|
NBasis= 260 NAE= 9 NBE= 8 NFC= 5 NFV= 0
|
||||||
|
NROrb= 255 NOA= 4 NOB= 3 NVA= 251 NVB= 252
|
||||||
|
|
||||||
|
**** Warning!!: The largest alpha MO coefficient is 0.39512251D+02
|
||||||
|
|
||||||
|
|
||||||
|
**** Warning!!: The largest beta MO coefficient is 0.38622239D+02
|
||||||
|
|
||||||
|
Singles contribution to E2= -0.1001514919D-02
|
||||||
|
Leave Link 801 at Fri Apr 5 08:56:09 2019, MaxMem= 13421772800 cpu: 160.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||||
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
||||||
|
Semi-Direct transformation.
|
||||||
|
ModeAB= 4 MOrb= 4 LenV= 13419611841
|
||||||
|
LASXX= 16367412 LTotXX= 16367412 LenRXX= 32941792
|
||||||
|
LTotAB= 16574380 MaxLAS= 41238600 LenRXY= 0
|
||||||
|
NonZer= 49309204 LenScr= 74448896 LnRSAI= 41238600
|
||||||
|
LnScr1= 62259200 LExtra= 0 Total= 210888488
|
||||||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||||||
|
DoSDTr: NPSUse= 24
|
||||||
|
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= 3 LenV= 13419611841
|
||||||
|
LASXX= 12296992 LTotXX= 12296992 LenRXX= 24358558
|
||||||
|
LTotAB= 12061566 MaxLAS= 30928950 LenRXY= 0
|
||||||
|
NonZer= 36655550 LenScr= 55508992 LnRSAI= 30928950
|
||||||
|
LnScr1= 46858240 LExtra= 0 Total= 157654740
|
||||||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||||||
|
DoSDTr: NPSUse= 24
|
||||||
|
JobTyp=2 Pass 1: I= 1 to 3.
|
||||||
|
(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 = 0.5704297977D-02 E2= -0.1086855685D-01
|
||||||
|
alpha-beta T2 = 0.4366824683D-01 E2= -0.1133183876D+00
|
||||||
|
beta-beta T2 = 0.1765853975D-02 E2= -0.3727821540D-02
|
||||||
|
ANorm= 0.1025696545D+01
|
||||||
|
E2 = -0.1289162809D+00 EUMP2 = -0.29077385224413D+03
|
||||||
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||||||
|
E(PUHF)= -0.29064493596D+03 E(PMP2)= -0.29077385224D+03
|
||||||
|
Leave Link 804 at Fri Apr 5 08:56:32 2019, MaxMem= 13421772800 cpu: 546.8
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||||
|
CIDS: MDV= 13421772800.
|
||||||
|
Frozen-core window: NFC= 5 NFV= 0.
|
||||||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||||||
|
Using original routines for 1st iteration, S=T.
|
||||||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||||||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=864101944.
|
||||||
|
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= 33930 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= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
MP4(R+Q)= 0.21073142D-01
|
||||||
|
Maximum subspace dimension= 5
|
||||||
|
Norm of the A-vectors is 2.8837631D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1261968030
|
||||||
|
E3= -0.18314285D-01 EROMP3= -0.29079216653D+03
|
||||||
|
E4(SDQ)= -0.37599834D-02 ROMP4(SDQ)= -0.29079592651D+03
|
||||||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||||
|
DE(Corr)= -0.12613764 E(Corr)= -290.77107361
|
||||||
|
NORM(A)= 0.10243576D+01
|
||||||
|
Iteration Nr. 2
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
Norm of the A-vectors is 2.0591716D-01 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1282916146
|
||||||
|
DE(Corr)= -0.14404743 E(CORR)= -290.78898339 Delta=-1.79D-02
|
||||||
|
NORM(A)= 0.10254573D+01
|
||||||
|
Iteration Nr. 3
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
Norm of the A-vectors is 1.8937366D-01 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1423842728
|
||||||
|
DE(Corr)= -0.14468881 E(CORR)= -290.78962477 Delta=-6.41D-04
|
||||||
|
NORM(A)= 0.10342709D+01
|
||||||
|
Iteration Nr. 4
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
Norm of the A-vectors is 7.9685602D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1507537911
|
||||||
|
DE(Corr)= -0.14896642 E(CORR)= -290.79390239 Delta=-4.28D-03
|
||||||
|
NORM(A)= 0.10414139D+01
|
||||||
|
Iteration Nr. 5
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
Norm of the A-vectors is 1.2219243D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1508158455
|
||||||
|
DE(Corr)= -0.15173216 E(CORR)= -290.79666812 Delta=-2.77D-03
|
||||||
|
NORM(A)= 0.10417150D+01
|
||||||
|
Iteration Nr. 6
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
Norm of the A-vectors is 1.1196470D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1522241024
|
||||||
|
DE(Corr)= -0.15177254 E(CORR)= -290.79670850 Delta=-4.04D-05
|
||||||
|
NORM(A)= 0.10430439D+01
|
||||||
|
Iteration Nr. 7
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
Norm of the A-vectors is 8.5833903D-04 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1522039376
|
||||||
|
DE(Corr)= -0.15221085 E(CORR)= -290.79714682 Delta=-4.38D-04
|
||||||
|
NORM(A)= 0.10430324D+01
|
||||||
|
Iteration Nr. 8
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
Norm of the A-vectors is 3.3335426D-04 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1522072807
|
||||||
|
DE(Corr)= -0.15220537 E(CORR)= -290.79714134 Delta= 5.48D-06
|
||||||
|
NORM(A)= 0.10430342D+01
|
||||||
|
Iteration Nr. 9
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
Norm of the A-vectors is 1.1847053D-04 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1522064890
|
||||||
|
DE(Corr)= -0.15220640 E(CORR)= -290.79714237 Delta=-1.03D-06
|
||||||
|
NORM(A)= 0.10430357D+01
|
||||||
|
Iteration Nr. 10
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
Norm of the A-vectors is 4.3170852D-05 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1522069223
|
||||||
|
DE(Corr)= -0.15220676 E(CORR)= -290.79714273 Delta=-3.60D-07
|
||||||
|
NORM(A)= 0.10430358D+01
|
||||||
|
Iteration Nr. 11
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
Norm of the A-vectors is 1.1569964D-05 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1522068851
|
||||||
|
DE(Corr)= -0.15220694 E(CORR)= -290.79714290 Delta=-1.75D-07
|
||||||
|
NORM(A)= 0.10430357D+01
|
||||||
|
Iteration Nr. 12
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||||||
|
NAB= 12 NAA= 6 NBB= 3.
|
||||||
|
Norm of the A-vectors is 4.0850940D-06 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1522068783
|
||||||
|
DE(Corr)= -0.15220689 E(CORR)= -290.79714286 Delta= 4.51D-08
|
||||||
|
NORM(A)= 0.10430357D+01
|
||||||
|
CI/CC converged in 12 iterations to DelEn= 4.51D-08 Conv= 1.00D-07 ErrA1= 4.09D-06 Conv= 1.00D-05
|
||||||
|
Largest amplitude= 3.05D-02
|
||||||
Loading…
Reference in New Issue
Block a user