C2
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G09/C2/C2_v5z.out
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G09/C2/C2_vdz.out
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G09/C2/C2_vdz.out
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G09/C2/C2_vqz.out
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G09/C2/C2_vqz.out
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G09/C2/C2_vtz.out
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G09/C2/C2_vtz.out
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G09/C2/C_v5z.out
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G09/C2/C_vdz.out
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G09/C2/C_vdz.out
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|
@ -0,0 +1,849 @@
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Entering Gaussian System, Link 0=g09
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Input=C_vdz.inp
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Output=C_vdz.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42372/Gau-42535.inp" -scrdir="/mnt/beegfs/tmpdir/42372/"
|
||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 42536.
|
||||
|
||||
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
||||
Gaussian, Inc. All Rights Reserved.
|
||||
|
||||
This is part of the Gaussian(R) 09 program. It is based on
|
||||
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
|
||||
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
|
||||
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
|
||||
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
|
||||
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
|
||||
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
|
||||
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
|
||||
University), and the Gaussian 82(TM) system (copyright 1983,
|
||||
Carnegie Mellon University). Gaussian is a federally registered
|
||||
trademark of Gaussian, Inc.
|
||||
|
||||
This software contains proprietary and confidential information,
|
||||
including trade secrets, belonging to Gaussian, Inc.
|
||||
|
||||
This software is provided under written license and may be
|
||||
used, copied, transmitted, or stored only in accord with that
|
||||
written license.
|
||||
|
||||
The following legend is applicable only to US Government
|
||||
contracts under FAR:
|
||||
|
||||
RESTRICTED RIGHTS LEGEND
|
||||
|
||||
Use, reproduction and disclosure by the US Government is
|
||||
subject to restrictions as set forth in subparagraphs (a)
|
||||
and (c) of the Commercial Computer Software - Restricted
|
||||
Rights clause in FAR 52.227-19.
|
||||
|
||||
Gaussian, Inc.
|
||||
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
|
||||
|
||||
|
||||
---------------------------------------------------------------
|
||||
Warning -- This program may not be used in any manner that
|
||||
competes with the business of Gaussian, Inc. or will provide
|
||||
assistance to any competitor of Gaussian, Inc. The licensee
|
||||
of this program is prohibited from giving any competitor of
|
||||
Gaussian, Inc. access to this program. By using this program,
|
||||
the user acknowledges that Gaussian, Inc. is engaged in the
|
||||
business of creating and licensing software in the field of
|
||||
computational chemistry and represents and warrants to the
|
||||
licensee that it is not a competitor of Gaussian, Inc. and that
|
||||
it will not use this program in any manner prohibited above.
|
||||
---------------------------------------------------------------
|
||||
|
||||
|
||||
Cite this work as:
|
||||
Gaussian 09, Revision D.01,
|
||||
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
|
||||
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
|
||||
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
|
||||
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
|
||||
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
|
||||
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
|
||||
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
|
||||
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
|
||||
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
|
||||
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
|
||||
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
|
||||
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
|
||||
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
|
||||
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
|
||||
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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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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1-Apr-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 Mon Apr 1 18:12:07 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 = 3
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C
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NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
|
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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|
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Atom 1
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IAtWgt= 12
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AtmWgt= 12.0000000
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NucSpn= 0
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AtZEff= 0.0000000
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NQMom= 0.0000000
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NMagM= 0.0000000
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AtZNuc= 6.0000000
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Leave Link 101 at Mon Apr 1 18:12:07 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
|
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry C(3)
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Framework group OH[O(C)]
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Deg. of freedom 0
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Full point group OH NOp 48
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C1 NOp 1
|
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Standard orientation:
|
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---------------------------------------------------------------------
|
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Mon Apr 1 18:12:07 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 22 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.6665000000D+04 0.6935163173D-03
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0.1000000000D+04 0.5341502433D-02
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0.2280000000D+03 0.2713667141D-01
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0.6471000000D+02 0.1019923853D+00
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0.2106000000D+02 0.2755086365D+00
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0.7495000000D+01 0.4510864331D+00
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0.2797000000D+01 0.2875657448D+00
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Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.6665000000D+04 0.7733547404D-05
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0.2280000000D+03 0.2780721367D-03
|
||||
0.6471000000D+02 -0.2578756542D-02
|
||||
0.2106000000D+02 -0.8950876838D-02
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||||
0.7495000000D+01 -0.1060588547D+00
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0.2797000000D+01 -0.1315176856D+00
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0.5215000000D+00 0.1099486598D+01
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||||
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.1596000000D+00 0.1000000000D+01
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||||
Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
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||||
0.9439000000D+01 0.5697925159D-01
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0.2002000000D+01 0.3132072115D+00
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0.5456000000D+00 0.7603767417D+00
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Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
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0.1517000000D+00 0.1000000000D+01
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Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
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0.5500000000D+00 0.1000000000D+01
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||||
There are 6 symmetry adapted cartesian basis functions of AG symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
|
||||
There are 2 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||
There are 2 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||
There are 2 symmetry adapted cartesian basis functions of B3U symmetry.
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||||
There are 5 symmetry adapted basis functions of AG symmetry.
|
||||
There are 1 symmetry adapted basis functions of B1G symmetry.
|
||||
There are 1 symmetry adapted basis functions of B2G symmetry.
|
||||
There are 1 symmetry adapted basis functions of B3G symmetry.
|
||||
There are 0 symmetry adapted basis functions of AU symmetry.
|
||||
There are 2 symmetry adapted basis functions of B1U symmetry.
|
||||
There are 2 symmetry adapted basis functions of B2U symmetry.
|
||||
There are 2 symmetry adapted basis functions of B3U symmetry.
|
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14 basis functions, 33 primitive gaussians, 15 cartesian basis functions
|
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4 alpha electrons 2 beta electrons
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nuclear repulsion energy 0.0000000000 Hartrees.
|
||||
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Mon Apr 1 18:12:07 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
|
||||
NBasis= 14 RedAO= T EigKep= 5.63D-01 NBF= 5 1 1 1 0 2 2 2
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NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2
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Leave Link 302 at Mon Apr 1 18:12:07 2019, MaxMem= 33554432 cpu: 0.2
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||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Mon Apr 1 18:12:07 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.52D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+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= -37.5235082275541
|
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JPrj=0 DoOrth=F DoCkMO=F.
|
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G) (T1U) (T1U)
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Virtual (T1U) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G)
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(T2G) (T2G)
|
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Leave Link 401 at Mon Apr 1 18:12:08 2019, MaxMem= 33554432 cpu: 0.2
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||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||
Restricted open shell SCF:
|
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Using DIIS extrapolation, IDIIS= 1040.
|
||||
Integral symmetry usage will be decided dynamically.
|
||||
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=855092.
|
||||
IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566
|
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LenX= 33530566 LenY= 33529684
|
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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
|
||||
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||||
NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
|
||||
Cycle 1 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-04
|
||||
Density has only Abelian symmetry.
|
||||
E= -37.6788169347414
|
||||
DIIS: error= 4.77D-02 at cycle 1 NSaved= 1.
|
||||
NSaved= 1 IEnMin= 1 EnMin= -37.6788169347414 IErMin= 1 ErrMin= 4.77D-02
|
||||
ErrMax= 4.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-02 BMatP= 1.12D-02
|
||||
IDIUse=3 WtCom= 5.23D-01 WtEn= 4.77D-01
|
||||
Coeff-Com: 0.100D+01
|
||||
Coeff-En: 0.100D+01
|
||||
Coeff: 0.100D+01
|
||||
Gap= 0.152 Goal= None Shift= 0.000
|
||||
GapD= 0.152 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||||
Damping current iteration by 5.00D-01
|
||||
RMSDP=5.51D-03 MaxDP=4.65D-02 OVMax= 1.34D-02
|
||||
|
||||
Cycle 2 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -37.6805000852791 Delta-E= -0.001683150538 Rises=F Damp=T
|
||||
DIIS: error= 2.35D-02 at cycle 2 NSaved= 2.
|
||||
NSaved= 2 IEnMin= 2 EnMin= -37.6805000852791 IErMin= 2 ErrMin= 2.35D-02
|
||||
ErrMax= 2.35D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-03 BMatP= 1.12D-02
|
||||
IDIUse=3 WtCom= 7.65D-01 WtEn= 2.35D-01
|
||||
Coeff-Com: -0.768D+00 0.177D+01
|
||||
Coeff-En: 0.000D+00 0.100D+01
|
||||
Coeff: -0.587D+00 0.159D+01
|
||||
Gap= 0.135 Goal= None Shift= 0.000
|
||||
RMSDP=1.21D-03 MaxDP=7.72D-03 DE=-1.68D-03 OVMax= 3.51D-03
|
||||
|
||||
Cycle 3 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -37.6821944452183 Delta-E= -0.001694359939 Rises=F Damp=F
|
||||
DIIS: error= 4.83D-03 at cycle 3 NSaved= 3.
|
||||
NSaved= 3 IEnMin= 3 EnMin= -37.6821944452183 IErMin= 3 ErrMin= 4.83D-03
|
||||
ErrMax= 4.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-04 BMatP= 2.49D-03
|
||||
IDIUse=3 WtCom= 9.52D-01 WtEn= 4.83D-02
|
||||
Coeff-Com: -0.358D+00 0.686D+00 0.672D+00
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: -0.341D+00 0.653D+00 0.688D+00
|
||||
Gap= 0.137 Goal= None Shift= 0.000
|
||||
RMSDP=8.59D-04 MaxDP=9.00D-03 DE=-1.69D-03 OVMax= 9.41D-04
|
||||
|
||||
Cycle 4 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -37.6823847967889 Delta-E= -0.000190351571 Rises=F Damp=F
|
||||
DIIS: error= 1.81D-03 at cycle 4 NSaved= 4.
|
||||
NSaved= 4 IEnMin= 4 EnMin= -37.6823847967889 IErMin= 4 ErrMin= 1.81D-03
|
||||
ErrMax= 1.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-05 BMatP= 1.97D-04
|
||||
IDIUse=3 WtCom= 9.82D-01 WtEn= 1.81D-02
|
||||
Coeff-Com: -0.581D+00 0.110D+01 0.144D+01-0.959D+00
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: -0.571D+00 0.108D+01 0.142D+01-0.924D+00
|
||||
Gap= 0.136 Goal= None Shift= 0.000
|
||||
RMSDP=3.53D-04 MaxDP=3.74D-03 DE=-1.90D-04 OVMax= 2.77D-04
|
||||
|
||||
Cycle 5 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -37.6823294033798 Delta-E= 0.000055393409 Rises=F Damp=F
|
||||
DIIS: error= 2.99D-03 at cycle 5 NSaved= 5.
|
||||
NSaved= 5 IEnMin= 4 EnMin= -37.6823847967889 IErMin= 4 ErrMin= 1.81D-03
|
||||
ErrMax= 2.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-05 BMatP= 2.62D-05
|
||||
IDIUse=3 WtCom= 1.55D-01 WtEn= 8.45D-01
|
||||
Rare condition: small coef for last iteration: 0.000D+00
|
||||
Coeff-Com: 0.135D-01-0.330D-01 0.262D+00 0.308D+01-0.232D+01
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: 0.135D-01-0.330D-01 0.262D+00 0.308D+01-0.232D+01
|
||||
Gap= 0.138 Goal= None Shift= 0.000
|
||||
RMSDP=9.52D-04 MaxDP=9.96D-03 DE= 5.54D-05 OVMax= 1.18D-03
|
||||
|
||||
Cycle 6 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -37.6824177958124 Delta-E= -0.000088392433 Rises=F Damp=F
|
||||
DIIS: error= 9.31D-05 at cycle 6 NSaved= 6.
|
||||
NSaved= 6 IEnMin= 6 EnMin= -37.6824177958124 IErMin= 6 ErrMin= 9.31D-05
|
||||
ErrMax= 9.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-08 BMatP= 2.62D-05
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.158D-02-0.238D-02-0.272D-01-0.239D+00 0.216D+00 0.105D+01
|
||||
Coeff: 0.158D-02-0.238D-02-0.272D-01-0.239D+00 0.216D+00 0.105D+01
|
||||
Gap= 0.138 Goal= None Shift= 0.000
|
||||
RMSDP=2.68D-05 MaxDP=2.81D-04 DE=-8.84D-05 OVMax= 3.23D-05
|
||||
|
||||
Cycle 7 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -37.6824178810880 Delta-E= -0.000000085276 Rises=F Damp=F
|
||||
DIIS: error= 6.18D-06 at cycle 7 NSaved= 7.
|
||||
NSaved= 7 IEnMin= 7 EnMin= -37.6824178810880 IErMin= 7 ErrMin= 6.18D-06
|
||||
ErrMax= 6.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-10 BMatP= 6.94D-08
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.113D-03-0.218D-03-0.254D-03 0.161D-03 0.301D-03-0.600D-01
|
||||
Coeff-Com: 0.106D+01
|
||||
Coeff: 0.113D-03-0.218D-03-0.254D-03 0.161D-03 0.301D-03-0.600D-01
|
||||
Coeff: 0.106D+01
|
||||
Gap= 0.138 Goal= None Shift= 0.000
|
||||
RMSDP=1.72D-06 MaxDP=1.81D-05 DE=-8.53D-08 OVMax= 2.03D-06
|
||||
|
||||
Cycle 8 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -37.6824178814615 Delta-E= -0.000000000373 Rises=F Damp=F
|
||||
DIIS: error= 5.97D-07 at cycle 8 NSaved= 8.
|
||||
NSaved= 8 IEnMin= 8 EnMin= -37.6824178814615 IErMin= 8 ErrMin= 5.97D-07
|
||||
ErrMax= 5.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-12 BMatP= 3.06D-10
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.111D-05 0.214D-05 0.141D-04 0.130D-03-0.374D-04 0.177D-02
|
||||
Coeff-Com: -0.104D+00 0.110D+01
|
||||
Coeff: -0.111D-05 0.214D-05 0.141D-04 0.130D-03-0.374D-04 0.177D-02
|
||||
Coeff: -0.104D+00 0.110D+01
|
||||
Gap= 0.138 Goal= None Shift= 0.000
|
||||
RMSDP=1.86D-07 MaxDP=1.95D-06 DE=-3.73D-10 OVMax= 2.23D-07
|
||||
|
||||
Cycle 9 Pass 1 IDiag 1:
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
E= -37.6824178814650 Delta-E= -0.000000000004 Rises=F Damp=F
|
||||
DIIS: error= 6.05D-09 at cycle 9 NSaved= 9.
|
||||
NSaved= 9 IEnMin= 9 EnMin= -37.6824178814650 IErMin= 9 ErrMin= 6.05D-09
|
||||
ErrMax= 6.05D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-16 BMatP= 2.86D-12
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Large coefficients: NSaved= 9 BigCof= 0.00 CofMax= 10.00 Det=-2.40D-28
|
||||
Inversion failed. Reducing to 8 matrices.
|
||||
Large coefficients: NSaved= 8 BigCof= 0.00 CofMax= 10.00 Det=-7.77D-23
|
||||
Inversion failed. Reducing to 7 matrices.
|
||||
Large coefficients: NSaved= 7 BigCof= 0.00 CofMax= 10.00 Det=-8.27D-23
|
||||
Inversion failed. Reducing to 6 matrices.
|
||||
Coeff-Com: 0.541D-07-0.923D-07 0.540D-05-0.531D-03 0.144D-01 0.986D+00
|
||||
Coeff: 0.541D-07-0.923D-07 0.540D-05-0.531D-03 0.144D-01 0.986D+00
|
||||
Gap= 0.138 Goal= None Shift= 0.000
|
||||
RMSDP=1.87D-09 MaxDP=1.96D-08 DE=-3.52D-12 OVMax= 2.25D-09
|
||||
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
SCF Done: E(ROHF) = -37.6824178815 A.U. after 9 cycles
|
||||
NFock= 9 Conv=0.19D-08 -V/T= 2.0000
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||||
<L.S>= 0.000000000000E+00
|
||||
KE= 3.768242066609D+01 PE=-8.812950701280D+01 EE= 1.276466846525D+01
|
||||
Annihilation of the first spin contaminant:
|
||||
S**2 before annihilation 2.0000, after 2.0000
|
||||
Leave Link 502 at Mon Apr 1 18:12:08 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||
Windowed orbitals will be sorted by symmetry type.
|
||||
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||
Density has only Abelian symmetry.
|
||||
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
|
||||
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||||
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||||
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||||
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||||
ExpMin= 1.52D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+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 1.09D-04
|
||||
Largest core mixing into a valence orbital is 4.33D-05
|
||||
Largest valence mixing into a core orbital is 1.90D-04
|
||||
Largest core mixing into a valence orbital is 1.24D-04
|
||||
Range of M.O.s used for correlation: 2 14
|
||||
NBasis= 14 NAE= 4 NBE= 2 NFC= 1 NFV= 0
|
||||
NROrb= 13 NOA= 3 NOB= 1 NVA= 10 NVB= 12
|
||||
Singles contribution to E2= -0.2826397644D-02
|
||||
Leave Link 801 at Mon Apr 1 18:12:08 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= 2 MOrb= 3 LenV= 33387606
|
||||
LASXX= 326 LTotXX= 326 LenRXX= 326
|
||||
LTotAB= 470 MaxLAS= 4680 LenRXY= 4680
|
||||
NonZer= 5499 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 725902
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
JobTyp=1 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.
|
||||
ModeAB= 2 MOrb= 1 LenV= 33387606
|
||||
LASXX= 126 LTotXX= 126 LenRXX= 1560
|
||||
LTotAB= 113 MaxLAS= 1560 LenRXY= 113
|
||||
NonZer= 1833 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 722569
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
JobTyp=2 Pass 1: I= 1 to 1.
|
||||
(rs|ai) integrals will be sorted in core.
|
||||
Complete sort for first half transformation.
|
||||
First half transformation complete.
|
||||
Complete sort for second half transformation.
|
||||
Second half transformation complete.
|
||||
Spin components of T(2) and E(2):
|
||||
alpha-alpha T2 = 0.3493668254D-02 E2= -0.9475761797D-02
|
||||
alpha-beta T2 = 0.1805713764D-01 E2= -0.4322584956D-01
|
||||
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||
ANorm= 0.1011447164D+01
|
||||
E2 = -0.5552800900D-01 EUMP2 = -0.37737945890469D+02
|
||||
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
||||
E(PUHF)= -0.37682417881D+02 E(PMP2)= -0.37737945890D+02
|
||||
Leave Link 804 at Mon Apr 1 18:12:09 2019, MaxMem= 33554432 cpu: 0.3
|
||||
(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=828711.
|
||||
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= 105 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= 10
|
||||
NAB= 3 NAA= 3 NBB= 0.
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||
NAB= 3 NAA= 3 NBB= 0.
|
||||
MP4(R+Q)= 0.16634287D-01
|
||||
Maximum subspace dimension= 5
|
||||
Norm of the A-vectors is 6.8661680D-03 conv= 1.00D-05.
|
||||
RLE energy= -0.0545111992
|
||||
E3= -0.15596143D-01 EROMP3= -0.37753542033D+02
|
||||
E4(SDQ)= -0.41388599D-02 ROMP4(SDQ)= -0.37757680893D+02
|
||||
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||
DE(Corr)= -0.54490572E-01 E(Corr)= -37.736908454
|
||||
NORM(A)= 0.10109880D+01
|
||||
Iteration Nr. 2
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||
NAB= 3 NAA= 3 NBB= 0.
|
||||
Norm of the A-vectors is 9.9544661D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0554843881
|
||||
DE(Corr)= -0.69778896E-01 E(CORR)= -37.752196778 Delta=-1.53D-02
|
||||
NORM(A)= 0.10114096D+01
|
||||
Iteration Nr. 3
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||
NAB= 3 NAA= 3 NBB= 0.
|
||||
Norm of the A-vectors is 9.5302171D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0637102690
|
||||
DE(Corr)= -0.70063583E-01 E(CORR)= -37.752481465 Delta=-2.85D-04
|
||||
NORM(A)= 0.10156851D+01
|
||||
Iteration Nr. 4
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||
NAB= 3 NAA= 3 NBB= 0.
|
||||
Norm of the A-vectors is 5.9080002D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0709432685
|
||||
DE(Corr)= -0.72742507E-01 E(CORR)= -37.755160388 Delta=-2.68D-03
|
||||
NORM(A)= 0.10203034D+01
|
||||
Iteration Nr. 5
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||
NAB= 3 NAA= 3 NBB= 0.
|
||||
Norm of the A-vectors is 2.6955864D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0794143663
|
||||
DE(Corr)= -0.75069426E-01 E(CORR)= -37.757487307 Delta=-2.33D-03
|
||||
NORM(A)= 0.10265991D+01
|
||||
Iteration Nr. 6
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||
NAB= 3 NAA= 3 NBB= 0.
|
||||
Norm of the A-vectors is 1.1151265D-02 conv= 1.00D-05.
|
||||
RLE energy= -0.0768732804
|
||||
DE(Corr)= -0.77718158E-01 E(CORR)= -37.760136040 Delta=-2.65D-03
|
||||
NORM(A)= 0.10245704D+01
|
||||
Iteration Nr. 7
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||
NAB= 3 NAA= 3 NBB= 0.
|
||||
Norm of the A-vectors is 3.7513555D-04 conv= 1.00D-05.
|
||||
RLE energy= -0.0769392020
|
||||
DE(Corr)= -0.76916520E-01 E(CORR)= -37.759334401 Delta= 8.02D-04
|
||||
NORM(A)= 0.10246399D+01
|
||||
Iteration Nr. 8
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||
NAB= 3 NAA= 3 NBB= 0.
|
||||
Norm of the A-vectors is 3.8187944D-05 conv= 1.00D-05.
|
||||
RLE energy= -0.0769468914
|
||||
DE(Corr)= -0.76944329E-01 E(CORR)= -37.759362210 Delta=-2.78D-05
|
||||
NORM(A)= 0.10246467D+01
|
||||
Iteration Nr. 9
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||
NAB= 3 NAA= 3 NBB= 0.
|
||||
Norm of the A-vectors is 4.7066666D-06 conv= 1.00D-05.
|
||||
RLE energy= -0.0769471184
|
||||
DE(Corr)= -0.76946970E-01 E(CORR)= -37.759364851 Delta=-2.64D-06
|
||||
NORM(A)= 0.10246472D+01
|
||||
Iteration Nr. 10
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||
NAB= 3 NAA= 3 NBB= 0.
|
||||
Norm of the A-vectors is 8.7125509D-07 conv= 1.00D-05.
|
||||
RLE energy= -0.0769471960
|
||||
DE(Corr)= -0.76947159E-01 E(CORR)= -37.759365040 Delta=-1.89D-07
|
||||
NORM(A)= 0.10246473D+01
|
||||
Iteration Nr. 11
|
||||
**********************
|
||||
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||
NAB= 3 NAA= 3 NBB= 0.
|
||||
Norm of the A-vectors is 1.4748395D-07 conv= 1.00D-05.
|
||||
RLE energy= -0.0769471734
|
||||
DE(Corr)= -0.76947186E-01 E(CORR)= -37.759365067 Delta=-2.69D-08
|
||||
NORM(A)= 0.10246473D+01
|
||||
CI/CC converged in 11 iterations to DelEn=-2.69D-08 Conv= 1.00D-07 ErrA1= 1.47D-07 Conv= 1.00D-05
|
||||
Dominant configurations:
|
||||
***********************
|
||||
Spin Case I J A B Value
|
||||
ABAB 2 2 5 3 -0.123397D+00
|
||||
Largest amplitude= 1.23D-01
|
||||
Time for triples= 0.57 seconds.
|
||||
T4(CCSD)= -0.95057434D-03
|
||||
T5(CCSD)= -0.86857622D-05
|
||||
CCSD(T)= -0.37760324327D+02
|
||||
Discarding MO integrals.
|
||||
Leave Link 913 at Mon Apr 1 18:12:15 2019, MaxMem= 33554432 cpu: 2.5
|
||||
(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 (A1G) (A1G) (?A) (?A)
|
||||
Virtual (?A) (?A) (?A) (?A) (A1G) (EG) (T2G) (T2G) (T2G)
|
||||
(EG)
|
||||
Unable to determine electronic state: an orbital has unidentified symmetry.
|
||||
Alpha occ. eigenvalues -- -11.34611 -0.81906 -0.43022 -0.43022
|
||||
Alpha virt. eigenvalues -- 0.03718 0.63520 0.63520 0.71549 0.72115
|
||||
Alpha virt. eigenvalues -- 1.33549 1.33549 1.36099 1.36099 1.36985
|
||||
Molecular Orbital Coefficients:
|
||||
1 2 3 4 5
|
||||
(A1G)--O (A1G)--O O O V
|
||||
Eigenvalues -- -11.34611 -0.81906 -0.43022 -0.43022 0.03718
|
||||
1 1 C 1S 0.99782 -0.21529 0.00000 0.00000 0.00000
|
||||
2 2S 0.01345 0.49527 0.00000 0.00000 0.00000
|
||||
3 3S -0.00363 0.58049 0.00000 0.00000 0.00000
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000 0.46364
|
||||
5 4PY 0.00000 0.00000 0.00000 0.66883 0.00000
|
||||
6 4PZ 0.00000 0.00000 0.66883 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000 0.67348
|
||||
8 5PY 0.00000 0.00000 0.00000 0.46883 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.46883 0.00000 0.00000
|
||||
10 6D 0 0.00022 0.00126 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 -0.00038 -0.00218 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
V V V (A1G)--V (EG)--V
|
||||
Eigenvalues -- 0.63520 0.63520 0.71549 0.72115 1.33549
|
||||
1 1 C 1S 0.00000 0.00000 0.00000 -0.05505 0.00000
|
||||
2 2S 0.00000 0.00000 0.00000 1.60278 0.00000
|
||||
3 3S 0.00000 0.00000 0.00000 -1.56450 0.00000
|
||||
4 4PX 0.00000 0.00000 1.08500 0.00000 0.00000
|
||||
5 4PY 0.00000 -0.97203 0.00000 0.00000 0.00000
|
||||
6 4PZ -0.97203 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 -0.96882 0.00000 0.00000
|
||||
8 5PY 0.00000 1.08277 0.00000 0.00000 0.00000
|
||||
9 5PZ 1.08277 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00266 0.86603
|
||||
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 -0.00461 0.50000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
11 12 13 14
|
||||
(T2G)--V (T2G)--V (T2G)--V (EG)--V
|
||||
Eigenvalues -- 1.33549 1.36099 1.36099 1.36985
|
||||
1 1 C 1S 0.00000 0.00000 0.00000 -0.00040
|
||||
2 2S 0.00000 0.00000 0.00000 0.00978
|
||||
3 3S 0.00000 0.00000 0.00000 -0.00687
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 0.00000 0.00000 0.00000 -0.49999
|
||||
11 6D+1 0.00000 0.00000 1.00000 0.00000
|
||||
12 6D-1 1.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000 0.86601
|
||||
14 6D-2 0.00000 1.00000 0.00000 0.00000
|
||||
Alpha Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 C 1S 1.04200
|
||||
2 2S -0.09320 0.24547
|
||||
3 3S -0.12860 0.28745 0.33698
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.44734
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31357
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 -0.00005 0.00063 0.00073 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 0.00009 -0.00108 -0.00126 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.44734
|
||||
7 5PX 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.21980
|
||||
9 5PZ 0.31357 0.00000 0.00000 0.21980
|
||||
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
|
||||
11 12 13 14
|
||||
11 6D+1 0.00000
|
||||
12 6D-1 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Beta Density Matrix:
|
||||
1 2 3 4 5
|
||||
1 1 C 1S 1.04200
|
||||
2 2S -0.09320 0.24547
|
||||
3 3S -0.12860 0.28745 0.33698
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
10 6D 0 -0.00005 0.00063 0.00073 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 0.00009 -0.00108 -0.00126 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.00000
|
||||
7 5PX 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000
|
||||
9 5PZ 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
|
||||
11 12 13 14
|
||||
11 6D+1 0.00000
|
||||
12 6D-1 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Full Mulliken population analysis:
|
||||
1 2 3 4 5
|
||||
1 1 C 1S 2.08400
|
||||
2 2S -0.03843 0.49094
|
||||
3 3S -0.04619 0.46016 0.67397
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.00000 0.00000 0.00000 0.00000 0.44734
|
||||
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.00000 0.00000 0.16643
|
||||
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
|
||||
6 7 8 9 10
|
||||
6 4PZ 0.44734
|
||||
7 5PX 0.00000 0.00000
|
||||
8 5PY 0.00000 0.00000 0.21980
|
||||
9 5PZ 0.16643 0.00000 0.00000 0.21980
|
||||
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
|
||||
11 12 13 14
|
||||
11 6D+1 0.00000
|
||||
12 6D-1 0.00000 0.00000
|
||||
13 6D+2 0.00000 0.00000 0.00001
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Gross orbital populations:
|
||||
Total Alpha Beta Spin
|
||||
1 1 C 1S 1.99938 0.99969 0.99969 0.00000
|
||||
2 2S 0.91267 0.45634 0.45634 0.00000
|
||||
3 3S 1.08794 0.54397 0.54397 0.00000
|
||||
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||
5 4PY 0.61377 0.61377 0.00000 0.61377
|
||||
6 4PZ 0.61377 0.61377 0.00000 0.61377
|
||||
7 5PX 0.00000 0.00000 0.00000 0.00000
|
||||
8 5PY 0.38623 0.38623 0.00000 0.38623
|
||||
9 5PZ 0.38623 0.38623 0.00000 0.38623
|
||||
10 6D 0 0.00000 0.00000 0.00000 0.00000
|
||||
11 6D+1 0.00000 0.00000 0.00000 0.00000
|
||||
12 6D-1 0.00000 0.00000 0.00000 0.00000
|
||||
13 6D+2 0.00001 0.00000 0.00000 0.00000
|
||||
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||
Condensed to atoms (all electrons):
|
||||
1
|
||||
1 C 6.000000
|
||||
Atomic-Atomic Spin Densities.
|
||||
1
|
||||
1 C 2.000000
|
||||
Mulliken charges and spin densities:
|
||||
1 2
|
||||
1 C 0.000000 2.000000
|
||||
Sum of Mulliken charges = 0.00000 2.00000
|
||||
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||||
1 2
|
||||
1 C 0.000000 2.000000
|
||||
Electronic spatial extent (au): <R**2>= 13.5786
|
||||
Charge= 0.0000 electrons
|
||||
Dipole moment (field-independent basis, Debye):
|
||||
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||||
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= -4.7627 YY= -6.7505 ZZ= -6.7505
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||
XX= 1.3252 YY= -0.6626 ZZ= -0.6626
|
||||
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||
Octapole moment (field-independent basis, Debye-Ang**2):
|
||||
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
||||
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
||||
YYZ= 0.0000 XYZ= 0.0000
|
||||
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||||
XXXX= -4.4388 YYYY= -8.1208 ZZZZ= -8.1208 XXXY= 0.0000
|
||||
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||
ZZZY= 0.0000 XXYY= -2.0933 XXZZ= -2.0933 YYZZ= -2.7069
|
||||
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||
N-N= 0.000000000000D+00 E-N=-8.812950706863D+01 KE= 3.768242066609D+01
|
||||
Symmetry AG KE= 3.518100849965D+01
|
||||
Symmetry B1G KE= 1.411052312687D-37
|
||||
Symmetry B2G KE= 1.411052312687D-37
|
||||
Symmetry B3G KE=-7.389769023305D-54
|
||||
Symmetry AU KE= 0.000000000000D+00
|
||||
Symmetry B1U KE= 1.250706083221D+00
|
||||
Symmetry B2U KE= 1.250706083221D+00
|
||||
Symmetry B3U KE= 4.689396708865D-33
|
||||
Orbital energies and kinetic energies (alpha):
|
||||
1 2
|
||||
1 (A1G)--O -11.346109 16.059047
|
||||
2 (A1G)--O -0.819058 1.531457
|
||||
3 O -0.430223 1.250706
|
||||
4 O -0.430223 1.250706
|
||||
5 V 0.037182 0.836963
|
||||
6 V 0.635204 1.806554
|
||||
7 V 0.635204 1.806554
|
||||
8 V 0.715486 2.220298
|
||||
9 (A1G)--V 0.721145 1.966023
|
||||
10 (EG)--V 1.335493 1.925000
|
||||
11 (T2G)--V 1.335493 1.925000
|
||||
12 (T2G)--V 1.360995 1.925000
|
||||
13 (T2G)--V 1.360995 1.925000
|
||||
14 (EG)--V 1.369846 1.925013
|
||||
Total kinetic energy from orbitals= 4.018383283254D+01
|
||||
Isotropic Fermi Contact Couplings
|
||||
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||||
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
||||
--------------------------------------------------------
|
||||
Center ---- Spin Dipole Couplings ----
|
||||
3XX-RR 3YY-RR 3ZZ-RR
|
||||
--------------------------------------------------------
|
||||
1 Atom -1.283681 0.641840 0.641840
|
||||
--------------------------------------------------------
|
||||
XY XZ YZ
|
||||
--------------------------------------------------------
|
||||
1 Atom 0.000000 0.000000 0.000000
|
||||
--------------------------------------------------------
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------
|
||||
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||||
---------------------------------------------------------------------------------
|
||||
|
||||
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||||
|
||||
Baa -1.2837 -172.258 -61.466 -57.459 1.0000 0.0000 0.0000
|
||||
1 C(13) Bbb 0.6418 86.129 30.733 28.729 0.0000 1.0000 0.0000
|
||||
Bcc 0.6418 86.129 30.733 28.729 0.0000 0.0000 1.0000
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------
|
||||
|
||||
No NMR shielding tensors so no spin-rotation constants.
|
||||
Leave Link 601 at Mon Apr 1 18:12:15 2019, MaxMem= 33554432 cpu: 0.2
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1(3)\LOOS\01-Apr-2019\0
|
||||
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\C\\Version=ES64L-G09R
|
||||
evD.01\HF=-37.6824179\MP2=-37.7379459\MP3=-37.753542\PUHF=-37.6824179\
|
||||
PMP2-0=-37.7379459\MP4SDQ=-37.7576809\CCSD=-37.7593651\CCSD(T)=-37.760
|
||||
3243\RMSD=1.869e-09\PG=OH [O(C1)]\\@
|
||||
|
||||
|
||||
THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY
|
||||
CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE
|
||||
Job cpu time: 0 days 0 hours 0 minutes 4.5 seconds.
|
||||
File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||
Normal termination of Gaussian 09 at Mon Apr 1 18:12:15 2019.
|
2499
G09/C2/C_vqz.out
Normal file
2499
G09/C2/C_vqz.out
Normal file
File diff suppressed because it is too large
Load Diff
1306
G09/C2/C_vtz.out
Normal file
1306
G09/C2/C_vtz.out
Normal file
File diff suppressed because it is too large
Load Diff
6730
G09/F2/F2_vqz.out
6730
G09/F2/F2_vqz.out
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
|
@ -2,8 +2,8 @@
|
|||
Input=H.inp
|
||||
Output=H.out
|
||||
Initial command:
|
||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42184/Gau-44190.inp" -scrdir="/mnt/beegfs/tmpdir/42184/"
|
||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 44191.
|
||||
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42474/Gau-67572.inp" -scrdir="/mnt/beegfs/tmpdir/42474/"
|
||||
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 67573.
|
||||
|
||||
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
||||
Gaussian, Inc. All Rights Reserved.
|
||||
|
@ -76,21 +76,24 @@
|
|||
|
||||
******************************************
|
||||
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
||||
29-Mar-2019
|
||||
1-Apr-2019
|
||||
******************************************
|
||||
%mem=100GB
|
||||
%nproc=24
|
||||
Will use up to 24 processors via shared memory.
|
||||
-------------------------------------------------------------
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
|
||||
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
|
||||
-------------------------------------------------------------
|
||||
1/38=1/1;
|
||||
2/12=2,17=6,18=5,40=1/2;
|
||||
3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||
3/5=16,6=3,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||
4//1;
|
||||
5/5=2,38=5/2;
|
||||
8/5=-1,6=4,9=120000,10=3/1,4;
|
||||
9/5=7,14=2/13;
|
||||
6/7=3/1;
|
||||
99/5=1,9=1/99;
|
||||
Leave Link 1 at Fri Mar 29 13:52:36 2019, MaxMem= 0 cpu: 0.0
|
||||
Leave Link 1 at Mon Apr 1 15:29:07 2019, MaxMem= 13421772800 cpu: 1.5
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||
--
|
||||
G2
|
||||
|
@ -113,7 +116,7 @@
|
|||
NQMom= 0.0000000
|
||||
NMagM= 2.7928460
|
||||
AtZNuc= 1.0000000
|
||||
Leave Link 101 at Fri Mar 29 13:52:37 2019, MaxMem= 33554432 cpu: 0.0
|
||||
Leave Link 101 at Mon Apr 1 15:29:07 2019, MaxMem= 13421772800 cpu: 1.0
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||
Input orientation:
|
||||
---------------------------------------------------------------------
|
||||
|
@ -135,50 +138,61 @@
|
|||
---------------------------------------------------------------------
|
||||
1 1 0 0.000000 0.000000 0.000000
|
||||
---------------------------------------------------------------------
|
||||
Leave Link 202 at Fri Mar 29 13:52:37 2019, MaxMem= 33554432 cpu: 0.0
|
||||
Leave Link 202 at Mon Apr 1 15:29:07 2019, MaxMem= 13421772800 cpu: 0.6
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||
Standard basis: CC-pVQZ (5D, 7F)
|
||||
Standard basis: CC-pV5Z (5D, 7F)
|
||||
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||
AO basis set (Overlap normalization):
|
||||
Atom H1 Shell 1 S 3 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||
0.8264000000D+02 0.2295075779D-01
|
||||
0.1241000000D+02 0.1755401181D+00
|
||||
0.2824000000D+01 0.8647035510D+00
|
||||
Atom H1 Shell 1 S 4 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||
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 H1 Shell 2 S 1 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||
0.7977000000D+00 0.1000000000D+01
|
||||
0.1283000000D+01 0.1000000000D+01
|
||||
Atom H1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2581000000D+00 0.1000000000D+01
|
||||
0.4655000000D+00 0.1000000000D+01
|
||||
Atom H1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
|
||||
0.8989000000D-01 0.1000000000D+01
|
||||
Atom H1 Shell 5 P 1 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2292000000D+01 0.1000000000D+01
|
||||
Atom H1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
|
||||
0.8380000000D+00 0.1000000000D+01
|
||||
Atom H1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2920000000D+00 0.1000000000D+01
|
||||
Atom H1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2062000000D+01 0.1000000000D+01
|
||||
Atom H1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000
|
||||
0.6620000000D+00 0.1000000000D+01
|
||||
Atom H1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1397000000D+01 0.1000000000D+01
|
||||
There are 10 symmetry adapted cartesian basis functions of AG symmetry.
|
||||
There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||
There are 2 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||
There are 2 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||
There are 1 symmetry adapted cartesian basis functions of AU symmetry.
|
||||
There are 6 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||
There are 6 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||
There are 6 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||
There are 8 symmetry adapted basis functions of AG symmetry.
|
||||
There are 2 symmetry adapted basis functions of B1G symmetry.
|
||||
There are 2 symmetry adapted basis functions of B2G symmetry.
|
||||
There are 2 symmetry adapted basis functions of B3G symmetry.
|
||||
There are 1 symmetry adapted basis functions of AU symmetry.
|
||||
There are 5 symmetry adapted basis functions of B1U symmetry.
|
||||
There are 5 symmetry adapted basis functions of B2U symmetry.
|
||||
There are 5 symmetry adapted basis functions of B3U symmetry.
|
||||
30 basis functions, 37 primitive gaussians, 35 cartesian basis functions
|
||||
0.1811000000D+00 0.1000000000D+01
|
||||
Atom H1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
|
||||
0.7279000000D-01 0.1000000000D+01
|
||||
Atom H1 Shell 6 P 1 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
|
||||
0.4516000000D+01 0.1000000000D+01
|
||||
Atom H1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1712000000D+01 0.1000000000D+01
|
||||
Atom H1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
|
||||
0.6490000000D+00 0.1000000000D+01
|
||||
Atom H1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2460000000D+00 0.1000000000D+01
|
||||
Atom H1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2950000000D+01 0.1000000000D+01
|
||||
Atom H1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
|
||||
0.1206000000D+01 0.1000000000D+01
|
||||
Atom H1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000
|
||||
0.4930000000D+00 0.1000000000D+01
|
||||
Atom H1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2506000000D+01 0.1000000000D+01
|
||||
Atom H1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000
|
||||
0.8750000000D+00 0.1000000000D+01
|
||||
Atom H1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.000000000000
|
||||
0.2358000000D+01 0.1000000000D+01
|
||||
There are 20 symmetry adapted cartesian basis functions of AG symmetry.
|
||||
There are 6 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||
There are 6 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||
There are 6 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||
There are 2 symmetry adapted cartesian basis functions of AU symmetry.
|
||||
There are 10 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||
There are 10 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||
There are 10 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||
There are 14 symmetry adapted basis functions of AG symmetry.
|
||||
There are 5 symmetry adapted basis functions of B1G symmetry.
|
||||
There are 5 symmetry adapted basis functions of B2G symmetry.
|
||||
There are 5 symmetry adapted basis functions of B3G symmetry.
|
||||
There are 2 symmetry adapted basis functions of AU symmetry.
|
||||
There are 8 symmetry adapted basis functions of B1U symmetry.
|
||||
There are 8 symmetry adapted basis functions of B2U symmetry.
|
||||
There are 8 symmetry adapted basis functions of B3U symmetry.
|
||||
55 basis functions, 73 primitive gaussians, 70 cartesian basis functions
|
||||
1 alpha electrons 0 beta electrons
|
||||
nuclear repulsion energy 0.0000000000 Hartrees.
|
||||
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||||
|
@ -188,19 +202,19 @@
|
|||
Integral buffers will be 131072 words long.
|
||||
Raffenetti 2 integral format.
|
||||
Two-electron integral symmetry is turned on.
|
||||
Leave Link 301 at Fri Mar 29 13:52:37 2019, MaxMem= 33554432 cpu: 0.1
|
||||
Leave Link 301 at Mon Apr 1 15:29:07 2019, MaxMem= 13421772800 cpu: 1.3
|
||||
(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.
|
||||
NBasis= 30 RedAO= T EigKep= 1.32D-01 NBF= 8 2 2 2 1 5 5 5
|
||||
NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 1 5 5 5
|
||||
Leave Link 302 at Fri Mar 29 13:52:37 2019, MaxMem= 33554432 cpu: 0.1
|
||||
NBasis= 55 RedAO= T EigKep= 4.25D-02 NBF= 14 5 5 5 2 8 8 8
|
||||
NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 14 5 5 5 2 8 8 8
|
||||
Leave Link 302 at Mon Apr 1 15:29:08 2019, MaxMem= 13421772800 cpu: 5.3
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||
DipDrv: MaxL=1.
|
||||
Leave Link 303 at Fri Mar 29 13:52:37 2019, MaxMem= 33554432 cpu: 0.0
|
||||
Leave Link 303 at Mon Apr 1 15:29:08 2019, MaxMem= 13421772800 cpu: 0.9
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
||||
ExpMin= 7.28D-02 ExpMax= 4.02D+02 ExpMxC= 6.02D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
||||
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
||||
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
|
||||
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||
|
@ -209,23 +223,26 @@
|
|||
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=-0.462514463259709
|
||||
Harris En=-0.462711119980148
|
||||
JPrj=0 DoOrth=F DoCkMO=F.
|
||||
Initial guess orbital symmetries:
|
||||
Occupied (A1G)
|
||||
Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (T2G)
|
||||
(T2G) (EG) (T1U) (T1U) (T1U) (?A) (?A) (A2U) (?A)
|
||||
(?A) (?A) (?A) (A1G) (T1U) (T1U) (T1U) (EG) (EG)
|
||||
(T2G) (T2G) (T2G)
|
||||
Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G)
|
||||
(EG) (EG) (T1U) (T1U) (T1U) (A1G) (?A) (A2U) (?A)
|
||||
(?A) (?A) (?A) (?A) (EG) (T2G) (T2G) (T2G) (EG)
|
||||
(T1U) (T1U) (T1U) (?A) (?A) (?A) (A2U) (?A) (?A)
|
||||
(?A) (A1G) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1G)
|
||||
(T1G) (T1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U)
|
||||
(T1U) (T1U)
|
||||
The electronic state of the initial guess is 2-A1G.
|
||||
Leave Link 401 at Fri Mar 29 13:52:37 2019, MaxMem= 33554432 cpu: 0.2
|
||||
Leave Link 401 at Mon Apr 1 15:29:08 2019, MaxMem= 13421772800 cpu: 7.4
|
||||
(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=2079030.
|
||||
IVT= 23185 IEndB= 23185 NGot= 33554432 MDV= 33498006
|
||||
LenX= 33498006 LenY= 33496340
|
||||
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=5747604.
|
||||
IVT= 36155 IEndB= 36155 NGot= 13421772800 MDV= 13421422049
|
||||
LenX= 13421422049 LenY= 13421416708
|
||||
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.
|
||||
|
@ -233,87 +250,129 @@
|
|||
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= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
NMat0= 1 NMatS0= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
|
||||
Cycle 1 Pass 1 IDiag 1:
|
||||
E=-0.495455813292184
|
||||
DIIS: error= 1.98D-02 at cycle 1 NSaved= 1.
|
||||
NSaved= 1 IEnMin= 1 EnMin=-0.495455813292184 IErMin= 1 ErrMin= 1.98D-02
|
||||
ErrMax= 1.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-03 BMatP= 2.40D-03
|
||||
IDIUse=3 WtCom= 8.02D-01 WtEn= 1.98D-01
|
||||
E=-0.495229241301332
|
||||
DIIS: error= 1.96D-02 at cycle 1 NSaved= 1.
|
||||
NSaved= 1 IEnMin= 1 EnMin=-0.495229241301332 IErMin= 1 ErrMin= 1.96D-02
|
||||
ErrMax= 1.96D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-03 BMatP= 2.45D-03
|
||||
IDIUse=3 WtCom= 8.04D-01 WtEn= 1.96D-01
|
||||
Coeff-Com: 0.100D+01
|
||||
Coeff-En: 0.100D+01
|
||||
Coeff: 0.100D+01
|
||||
Gap= 0.434 Goal= None Shift= 0.000
|
||||
GapD= 0.434 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||||
RMSDP=4.17D-03 MaxDP=1.12D-01 OVMax= 9.90D-02
|
||||
Gap= 0.342 Goal= None Shift= 0.000
|
||||
GapD= 0.342 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||||
Damping current iteration by 5.00D-01
|
||||
RMSDP=2.41D-03 MaxDP=1.02D-01 OVMax= 1.14D-01
|
||||
|
||||
Cycle 2 Pass 1 IDiag 1:
|
||||
E=-0.499867424817851 Delta-E= -0.004411611526 Rises=F Damp=F
|
||||
DIIS: error= 3.92D-03 at cycle 2 NSaved= 2.
|
||||
NSaved= 2 IEnMin= 2 EnMin=-0.499867424817851 IErMin= 2 ErrMin= 3.92D-03
|
||||
ErrMax= 3.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 2.40D-03
|
||||
IDIUse=3 WtCom= 9.61D-01 WtEn= 3.92D-02
|
||||
Coeff-Com: 0.322D-02 0.997D+00
|
||||
Coeff-En: 0.000D+00 0.100D+01
|
||||
Coeff: 0.309D-02 0.997D+00
|
||||
Gap= 0.412 Goal= None Shift= 0.000
|
||||
RMSDP=7.59D-04 MaxDP=2.68D-02 DE=-4.41D-03 OVMax= 9.35D-03
|
||||
E=-0.496592521744181 Delta-E= -0.001363280443 Rises=F Damp=T
|
||||
DIIS: error= 6.69D-03 at cycle 2 NSaved= 2.
|
||||
NSaved= 2 IEnMin= 2 EnMin=-0.496592521744181 IErMin= 2 ErrMin= 6.69D-03
|
||||
ErrMax= 6.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-04 BMatP= 2.45D-03
|
||||
IDIUse=3 WtCom= 9.33D-01 WtEn= 6.69D-02
|
||||
Coeff-Com: -0.330D-01 0.103D+01
|
||||
Coeff-En: 0.232D+00 0.768D+00
|
||||
Coeff: -0.153D-01 0.102D+01
|
||||
Gap= 0.319 Goal= None Shift= 0.000
|
||||
RMSDP=1.12D-03 MaxDP=6.66D-02 DE=-1.36D-03 OVMax= 6.91D-02
|
||||
|
||||
Cycle 3 Pass 1 IDiag 1:
|
||||
E=-0.499943349053807 Delta-E= -0.000075924236 Rises=F Damp=F
|
||||
DIIS: error= 5.47D-04 at cycle 3 NSaved= 3.
|
||||
NSaved= 3 IEnMin= 3 EnMin=-0.499943349053807 IErMin= 3 ErrMin= 5.47D-04
|
||||
ErrMax= 5.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 1.08D-04
|
||||
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.47D-03
|
||||
Coeff-Com: -0.202D-01 0.164D-01 0.100D+01
|
||||
E=-0.498766841237650 Delta-E= -0.002174319493 Rises=F Damp=F
|
||||
DIIS: error= 7.18D-03 at cycle 3 NSaved= 3.
|
||||
NSaved= 3 IEnMin= 3 EnMin=-0.498766841237650 IErMin= 2 ErrMin= 6.69D-03
|
||||
ErrMax= 7.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-04 BMatP= 3.21D-04
|
||||
IDIUse=3 WtCom= 1.06D-01 WtEn= 8.94D-01
|
||||
Coeff-Com: -0.428D+00 0.590D+00 0.838D+00
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: -0.201D-01 0.163D-01 0.100D+01
|
||||
Gap= 0.412 Goal= None Shift= 0.000
|
||||
RMSDP=9.72D-05 MaxDP=2.69D-03 DE=-7.59D-05 OVMax= 2.25D-03
|
||||
Coeff: -0.452D-01 0.623D-01 0.983D+00
|
||||
Gap= 0.328 Goal= None Shift= 0.000
|
||||
RMSDP=1.85D-03 MaxDP=9.35D-02 DE=-2.17D-03 OVMax= 6.40D-02
|
||||
|
||||
Cycle 4 Pass 1 IDiag 1:
|
||||
E=-0.499945557866533 Delta-E= -0.000002208813 Rises=F Damp=F
|
||||
DIIS: error= 4.20D-05 at cycle 4 NSaved= 4.
|
||||
NSaved= 4 IEnMin= 4 EnMin=-0.499945557866533 IErMin= 4 ErrMin= 4.20D-05
|
||||
ErrMax= 4.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-09 BMatP= 1.49D-06
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.235D-02-0.743D-02-0.510D-01 0.106D+01
|
||||
Coeff: 0.235D-02-0.743D-02-0.510D-01 0.106D+01
|
||||
Gap= 0.412 Goal= None Shift= 0.000
|
||||
RMSDP=8.63D-06 MaxDP=2.73D-04 DE=-2.21D-06 OVMax= 1.57D-04
|
||||
E=-0.499919076427818 Delta-E= -0.001152235190 Rises=F Damp=F
|
||||
DIIS: error= 2.55D-03 at cycle 4 NSaved= 4.
|
||||
NSaved= 4 IEnMin= 4 EnMin=-0.499919076427818 IErMin= 4 ErrMin= 2.55D-03
|
||||
ErrMax= 2.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-05 BMatP= 3.21D-04
|
||||
IDIUse=3 WtCom= 9.75D-01 WtEn= 2.55D-02
|
||||
Coeff-Com: -0.203D+00 0.861D-01 0.500D+00 0.617D+00
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: -0.198D+00 0.839D-01 0.487D+00 0.627D+00
|
||||
Gap= 0.318 Goal= None Shift= 0.000
|
||||
RMSDP=6.19D-04 MaxDP=3.63D-02 DE=-1.15D-03 OVMax= 1.48D-02
|
||||
|
||||
Cycle 5 Pass 1 IDiag 1:
|
||||
E=-0.499945568478928 Delta-E= -0.000000010612 Rises=F Damp=F
|
||||
DIIS: error= 2.62D-06 at cycle 5 NSaved= 5.
|
||||
NSaved= 5 IEnMin= 5 EnMin=-0.499945568478928 IErMin= 5 ErrMin= 2.62D-06
|
||||
ErrMax= 2.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-11 BMatP= 7.99D-09
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.420D-06 0.149D-04-0.311D-02 0.527D-01 0.950D+00
|
||||
Coeff: 0.420D-06 0.149D-04-0.311D-02 0.527D-01 0.950D+00
|
||||
Gap= 0.412 Goal= None Shift= 0.000
|
||||
RMSDP=7.35D-07 MaxDP=2.23D-05 DE=-1.06D-08 OVMax= 1.47D-05
|
||||
E=-0.499989416733971 Delta-E= -0.000070340306 Rises=F Damp=F
|
||||
DIIS: error= 4.68D-04 at cycle 5 NSaved= 5.
|
||||
NSaved= 5 IEnMin= 5 EnMin=-0.499989416733971 IErMin= 5 ErrMin= 4.68D-04
|
||||
ErrMax= 4.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-06 BMatP= 5.06D-05
|
||||
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.68D-03
|
||||
Coeff-Com: 0.506D-02 0.790D-02-0.907D-01-0.488D-01 0.113D+01
|
||||
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||
Coeff: 0.503D-02 0.786D-02-0.903D-01-0.486D-01 0.113D+01
|
||||
Gap= 0.318 Goal= None Shift= 0.000
|
||||
RMSDP=8.43D-05 MaxDP=4.03D-03 DE=-7.03D-05 OVMax= 3.25D-03
|
||||
|
||||
Cycle 6 Pass 1 IDiag 1:
|
||||
E=-0.499945568582988 Delta-E= -0.000000000104 Rises=F Damp=F
|
||||
DIIS: error= 1.06D-09 at cycle 6 NSaved= 6.
|
||||
NSaved= 6 IEnMin= 6 EnMin=-0.499945568582988 IErMin= 6 ErrMin= 1.06D-09
|
||||
ErrMax= 1.06D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-18 BMatP= 5.12D-11
|
||||
E=-0.499994516125718 Delta-E= -0.000005099392 Rises=F Damp=F
|
||||
DIIS: error= 3.17D-05 at cycle 6 NSaved= 6.
|
||||
NSaved= 6 IEnMin= 6 EnMin=-0.499994516125718 IErMin= 6 ErrMin= 3.17D-05
|
||||
ErrMax= 3.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-09 BMatP= 2.19D-06
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.135D-09-0.622D-08-0.458D-07 0.362D-06 0.407D-03 0.100D+01
|
||||
Coeff: -0.135D-09-0.622D-08-0.458D-07 0.362D-06 0.407D-03 0.100D+01
|
||||
Gap= 0.412 Goal= None Shift= 0.000
|
||||
RMSDP=2.96D-10 MaxDP=8.99D-09 DE=-1.04D-10 OVMax= 5.86D-09
|
||||
Coeff-Com: -0.384D-02 0.409D-02 0.137D-01-0.372D-03-0.168D+00 0.115D+01
|
||||
Coeff: -0.384D-02 0.409D-02 0.137D-01-0.372D-03-0.168D+00 0.115D+01
|
||||
Gap= 0.318 Goal= None Shift= 0.000
|
||||
RMSDP=9.60D-07 MaxDP=5.50D-05 DE=-5.10D-06 OVMax= 2.96D-05
|
||||
|
||||
SCF Done: E(ROHF) = -0.499945568583 A.U. after 6 cycles
|
||||
NFock= 6 Conv=0.30D-09 -V/T= 2.0000
|
||||
Cycle 7 Pass 1 IDiag 1:
|
||||
E=-0.499994520029665 Delta-E= -0.000000003904 Rises=F Damp=F
|
||||
DIIS: error= 2.66D-05 at cycle 7 NSaved= 7.
|
||||
NSaved= 7 IEnMin= 7 EnMin=-0.499994520029665 IErMin= 7 ErrMin= 2.66D-05
|
||||
ErrMax= 2.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-09 BMatP= 8.61D-09
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.165D-03 0.277D-03-0.806D-03 0.268D-02-0.263D-01-0.713D+00
|
||||
Coeff-Com: 0.174D+01
|
||||
Coeff: -0.165D-03 0.277D-03-0.806D-03 0.268D-02-0.263D-01-0.713D+00
|
||||
Coeff: 0.174D+01
|
||||
Gap= 0.318 Goal= None Shift= 0.000
|
||||
RMSDP=4.56D-06 MaxDP=2.16D-04 DE=-3.90D-09 OVMax= 1.79D-04
|
||||
|
||||
Cycle 8 Pass 1 IDiag 1:
|
||||
E=-0.499994535119205 Delta-E= -0.000000015090 Rises=F Damp=F
|
||||
DIIS: error= 1.37D-06 at cycle 8 NSaved= 8.
|
||||
NSaved= 8 IEnMin= 8 EnMin=-0.499994535119205 IErMin= 8 ErrMin= 1.37D-06
|
||||
ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-11 BMatP= 6.48D-09
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: 0.241D-05-0.425D-05-0.601D-06-0.621D-04 0.432D-03-0.129D-02
|
||||
Coeff-Com: -0.655D-01 0.107D+01
|
||||
Coeff: 0.241D-05-0.425D-05-0.601D-06-0.621D-04 0.432D-03-0.129D-02
|
||||
Coeff: -0.655D-01 0.107D+01
|
||||
Gap= 0.318 Goal= None Shift= 0.000
|
||||
RMSDP=2.34D-07 MaxDP=1.05D-05 DE=-1.51D-08 OVMax= 9.80D-06
|
||||
|
||||
Cycle 9 Pass 1 IDiag 1:
|
||||
E=-0.499994535158892 Delta-E= -0.000000000040 Rises=F Damp=F
|
||||
DIIS: error= 2.56D-08 at cycle 9 NSaved= 9.
|
||||
NSaved= 9 IEnMin= 9 EnMin=-0.499994535158892 IErMin= 9 ErrMin= 2.56D-08
|
||||
ErrMax= 2.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-15 BMatP= 1.72D-11
|
||||
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||
Coeff-Com: -0.702D-09 0.469D-10 0.104D-07-0.831D-08-0.423D-06 0.344D-04
|
||||
Coeff-Com: 0.721D-03 0.394D-02 0.995D+00
|
||||
Coeff: -0.702D-09 0.469D-10 0.104D-07-0.831D-08-0.423D-06 0.344D-04
|
||||
Coeff: 0.721D-03 0.394D-02 0.995D+00
|
||||
Gap= 0.318 Goal= None Shift= 0.000
|
||||
RMSDP=4.51D-09 MaxDP=2.10D-07 DE=-3.97D-11 OVMax= 1.81D-07
|
||||
|
||||
SCF Done: E(ROHF) = -0.499994535159 A.U. after 9 cycles
|
||||
NFock= 9 Conv=0.45D-08 -V/T= 2.0000
|
||||
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||
<L.S>= 0.000000000000E+00
|
||||
KE= 4.999447883225D-01 PE=-9.998903569055D-01 EE= 0.000000000000D+00
|
||||
KE= 4.999963207042D-01 PE=-9.999908558631D-01 EE= 0.000000000000D+00
|
||||
Annihilation of the first spin contaminant:
|
||||
S**2 before annihilation 0.7500, after 0.7500
|
||||
Leave Link 502 at Fri Mar 29 13:52:38 2019, MaxMem= 33554432 cpu: 0.3
|
||||
Leave Link 502 at Mon Apr 1 15:29:10 2019, MaxMem= 13421772800 cpu: 48.6
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||
Windowed orbitals will be sorted by symmetry type.
|
||||
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
|
||||
|
@ -325,22 +384,22 @@
|
|||
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
|
||||
Range of M.O.s used for correlation: 1 30
|
||||
NBasis= 30 NAE= 1 NBE= 0 NFC= 0 NFV= 0
|
||||
NROrb= 30 NOA= 1 NOB= 0 NVA= 29 NVB= 30
|
||||
Range of M.O.s used for correlation: 1 55
|
||||
NBasis= 55 NAE= 1 NBE= 0 NFC= 0 NFV= 0
|
||||
NROrb= 55 NOA= 1 NOB= 0 NVA= 54 NVB= 55
|
||||
*** There is no correlation energy for this system ***
|
||||
Singles contribution to E2= -0.2923426524D-24
|
||||
Leave Link 801 at Fri Mar 29 13:52:38 2019, MaxMem= 33554432 cpu: 0.2
|
||||
Singles contribution to E2= -0.3736970409D-21
|
||||
Leave Link 801 at Mon Apr 1 15:29:11 2019, MaxMem= 13421772800 cpu: 23.6
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
||||
Semi-Direct transformation.
|
||||
ModeAB= 2 MOrb= 1 LenV= 33326122
|
||||
LASXX= 1695 LTotXX= 1695 LenRXX= 1695
|
||||
LTotAB= 1996 MaxLAS= 18900 LenRXY= 18900
|
||||
NonZer= 21420 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 741491
|
||||
ModeAB= 2 MOrb= 1 LenV= 13421447400
|
||||
LASXX= 10447 LTotXX= 10447 LenRXX= 10447
|
||||
LTotAB= 11423 MaxLAS= 136675 LenRXY= 136675
|
||||
NonZer= 150535 LenScr= 720896 LnRSAI= 0
|
||||
LnScr1= 0 LExtra= 0 Total= 868018
|
||||
MaxDsk= -1 SrtSym= F ITran= 4
|
||||
DoSDTr: NPSUse= 1
|
||||
DoSDTr: NPSUse= 24
|
||||
JobTyp=1 Pass 1: I= 1 to 1.
|
||||
(rs|ai) integrals will be sorted in core.
|
||||
Complete sort for first half transformation.
|
||||
|
@ -352,18 +411,18 @@
|
|||
alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||
ANorm= 0.1000000000D+01
|
||||
E2 = -0.2923426524D-24 EUMP2 = -0.49994556858299D+00
|
||||
Leave Link 804 at Fri Mar 29 13:52:38 2019, MaxMem= 33554432 cpu: 0.1
|
||||
E2 = -0.3736970409D-21 EUMP2 = -0.49999453515889D+00
|
||||
Leave Link 804 at Mon Apr 1 15:29:11 2019, MaxMem= 13421772800 cpu: 7.7
|
||||
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||
CIDS: MDV= 33554432.
|
||||
CIDS: MDV= 13421772800.
|
||||
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=2054083.
|
||||
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=5706150.
|
||||
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= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
NMat0= 1 NMatS0= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||
Petite list used in FoFCou.
|
||||
CCSD(T)
|
||||
=======
|
||||
|
@ -371,107 +430,107 @@
|
|||
Iteration Nr. 1
|
||||
**********************
|
||||
Illegal file or unit passed to FileIO.
|
||||
FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 139889894135152
|
||||
FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 139831079286688
|
||||
|
||||
|
||||
dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536
|
||||
defal = F LstWrd = 6160384 FType=2 FMxFil=10000
|
||||
defal = F LstWrd = 6356992 FType=2 FMxFil=10000
|
||||
|
||||
Number 0 0 0 5 7 15
|
||||
Base 4357701 4325376 5177344 4194304 4128768 4194441
|
||||
End 4390912 4355064 6160384 4194441 4128859 4195999
|
||||
End1 4390912 4355064 6160384 4194441 4128859 4195999
|
||||
Wr Pntr 4357701 4325376 5177344 4194304 4128768 4195999
|
||||
Rd Pntr 4357853 4325376 5177344 4194441 4128859 4195999
|
||||
Length 33211 29688 983040 137 91 1558
|
||||
Base 4428740 4390912 5308416 4128768 4915200 4129208
|
||||
End 4456448 4420639 6356992 4129208 4915461 4139215
|
||||
End1 4456448 4420639 6356992 4129208 4915461 4139215
|
||||
Wr Pntr 4428740 4390912 5308416 4128768 4915200 4139215
|
||||
Rd Pntr 4429207 4390912 5308416 4129208 4915461 4139215
|
||||
Length 27708 29727 1048576 440 261 10007
|
||||
|
||||
Number 16 25 30 110 201 203
|
||||
Base 4128859 3997696 4915200 4063232 4194304 4128768
|
||||
End 4130764 3997725 4915229 4063261 4195999 4147668
|
||||
End1 4130764 4063232 4980736 4128768 4259840 4194304
|
||||
Wr Pntr 4128859 3997696 4915229 4063232 4194304 4128768
|
||||
Rd Pntr 4130764 3997725 4915229 4063232 4194304 4128768
|
||||
Length 1905 29 29 29 1695 18900
|
||||
Base 4915461 3997696 4194304 4063232 4128768 4915200
|
||||
End 4926623 3997750 4194358 4063286 4139215 5051875
|
||||
End1 4926623 4063232 4259840 4128768 4194304 5111808
|
||||
Wr Pntr 4915461 3997696 4194358 4063232 4128768 4915200
|
||||
Rd Pntr 4926623 3997750 4194358 4063232 4128768 4915200
|
||||
Length 11162 54 54 54 10447 136675
|
||||
|
||||
Number 501 502 503 507 508 514
|
||||
Base 458752 720896 983040 1048576 2621440 2818048
|
||||
End 459752 725046 983044 1048598 2621470 2818513
|
||||
End 459752 725083 983044 1048598 2621470 2819588
|
||||
End1 524288 786432 1048576 1114112 2686976 2883584
|
||||
Wr Pntr 458752 720896 983040 1048576 2621440 2818048
|
||||
Rd Pntr 458752 720896 983040 1048576 2621470 2818048
|
||||
Length 1000 4150 4 22 30 465
|
||||
Length 1000 4187 4 22 30 1540
|
||||
|
||||
Number 515 516 517 518 520 521
|
||||
Base 2752512 2686976 3014656 2949120 2424832 1638400
|
||||
End 2754372 2688371 3014686 2950515 2424842 1638435
|
||||
End 2758672 2691596 3014711 2953740 2424842 1638435
|
||||
End1 2818048 2752512 3080192 3014656 2490368 1703936
|
||||
Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400
|
||||
Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400
|
||||
Length 1860 1395 30 1395 10 35
|
||||
Length 6160 4620 55 4620 10 35
|
||||
|
||||
Number 522 523 524 526 528 530
|
||||
Base 3145728 3080192 3342336 3407872 3473408 3538944
|
||||
End 3145788 3080252 3343236 3408772 3473873 3539409
|
||||
End 3145838 3080302 3345361 3410897 3474948 3540484
|
||||
End1 3211264 3145728 3407872 3473408 3538944 3604480
|
||||
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
|
||||
Rd Pntr 3145788 3080192 3342336 3407872 3473408 3538944
|
||||
Length 60 60 900 900 465 465
|
||||
Rd Pntr 3145838 3080192 3342336 3407872 3473408 3538944
|
||||
Length 110 110 3025 3025 1540 1540
|
||||
|
||||
Number 532 534 536 538 540 545
|
||||
Base 3735552 3211264 3801088 3866624 3932160 4456448
|
||||
End 3736017 3211729 3801553 3867089 3933060 4456476
|
||||
End 3737092 3212804 3802628 3868164 3935185 4456476
|
||||
End1 3801088 3276800 3866624 3932160 3997696 4521984
|
||||
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448
|
||||
Rd Pntr 3735552 3211264 3801553 3867089 3932160 4456448
|
||||
Length 465 465 465 465 900 28
|
||||
Rd Pntr 3735552 3211264 3802628 3868164 3932160 4456448
|
||||
Length 1540 1540 1540 1540 3025 28
|
||||
|
||||
Number 547 548 549 551 552 559
|
||||
Base 4587520 4653056 4718592 1376256 1245184 1900544
|
||||
End 4587580 4654856 4719492 1376294 1245203 1900546
|
||||
End 4587630 4659106 4721617 1376294 1245203 1900546
|
||||
End1 4653056 4718592 4784128 1441792 1310720 1966080
|
||||
Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544
|
||||
Rd Pntr 4587580 4653056 4718592 1376256 1245184 1900544
|
||||
Length 60 1800 900 38 19 2
|
||||
Rd Pntr 4587630 4653056 4718592 1376256 1245184 1900544
|
||||
Length 110 6050 3025 38 19 2
|
||||
|
||||
Number 561 562 563 564 565 569
|
||||
Base 1441792 1179648 3604480 3670016 2162688 4390912
|
||||
End 1441793 1185754 3604510 3670046 2163168 4390914
|
||||
End1 1507328 1245184 3670016 3735552 2228224 4456448
|
||||
Wr Pntr 1441792 1179648 3604480 3670016 2162688 4390912
|
||||
Rd Pntr 1441792 1179648 3604480 3670016 2162688 4390912
|
||||
Length 1 6106 30 30 480 2
|
||||
Base 1441792 1179648 3604480 3670016 2162688 4325376
|
||||
End 1441793 1185754 3604535 3670071 2163408 4325378
|
||||
End1 1507328 1245184 3670016 3735552 2228224 4390912
|
||||
Wr Pntr 1441792 1179648 3604480 3670016 2162688 4325376
|
||||
Rd Pntr 1441792 1179648 3604480 3670016 2162688 4325376
|
||||
Length 1 6106 55 55 720 2
|
||||
|
||||
Number 571 577 579 580 581 582
|
||||
Base 4357236 2097152 1310720 1769472 1835008 2031616
|
||||
End 4357701 2097204 1310728 1769992 1835600 2031706
|
||||
End1 4357701 2162688 1376256 1835008 1900544 2097152
|
||||
Wr Pntr 4357236 2097152 1310720 1769472 1835008 2031616
|
||||
Rd Pntr 4357236 2097152 1310720 1769472 1835008 2031616
|
||||
Length 465 52 8 520 592 90
|
||||
Base 4427200 2097152 1310720 1769472 1835008 2031616
|
||||
End 4428740 2097204 1310728 1770472 1836080 2031781
|
||||
End1 4428740 2162688 1376256 1835008 1900544 2097152
|
||||
Wr Pntr 4427200 2097152 1310720 1769472 1835008 2031616
|
||||
Rd Pntr 4427200 2097152 1310720 1769472 1835008 2031616
|
||||
Length 1540 52 8 1000 1072 165
|
||||
|
||||
Number 583 584 598 600 603 605
|
||||
Base 1966080 2228224 786432 5111808 2490368 2555904
|
||||
End 1966082 2228230 786434 5112878 2490369 2555905
|
||||
End1 2031616 2293760 851968 5177344 2555904 2621440
|
||||
Wr Pntr 1966080 2228224 786432 5111808 2490368 2555904
|
||||
Rd Pntr 1966080 2228224 786432 5111808 2490368 2555904
|
||||
Base 1966080 2228224 786432 5242880 2490368 2555904
|
||||
End 1966082 2228230 786434 5243950 2490369 2555905
|
||||
End1 2031616 2293760 851968 5308416 2555904 2621440
|
||||
Wr Pntr 1966080 2228224 786432 5242880 2490368 2555904
|
||||
Rd Pntr 1966080 2228224 786432 5242880 2490368 2555904
|
||||
Length 2 6 2 1070 1 1
|
||||
|
||||
Number 606 607 619 634 670 674
|
||||
Base 3276800 4521984 2293760 4355064 1703936 1114112
|
||||
End 3276860 4522044 2293957 4357236 1704140 1114153
|
||||
End1 3342336 4587520 2359296 4357236 1769472 1179648
|
||||
Wr Pntr 3276800 4521984 2293760 4355064 1703936 1114112
|
||||
Rd Pntr 3276800 4521984 2293760 4357236 1703936 1114112
|
||||
Length 60 60 197 2172 204 41
|
||||
Base 3276800 4521984 2293760 4420639 1703936 1114112
|
||||
End 3276910 4522094 2293957 4427200 1704229 1114153
|
||||
End1 3342336 4587520 2359296 4427200 1769472 1179648
|
||||
Wr Pntr 3276800 4521984 2293760 4420639 1703936 1114112
|
||||
Rd Pntr 3276800 4521984 2293760 4427200 1703936 1114112
|
||||
Length 110 110 197 6561 293 41
|
||||
|
||||
Number 685 694 695 698 752 760
|
||||
Base 2883584 4784128 2359296 1572864 4849664 4259840
|
||||
End 2884484 4784188 2359355 1572870 4849671 4261640
|
||||
End 2886609 4784238 2359355 1572870 4849677 4265890
|
||||
End1 2949120 4849664 2424832 1638400 4915200 4325376
|
||||
Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840
|
||||
Rd Pntr 2883584 4784128 2359296 1572864 4849671 4259840
|
||||
Length 900 60 59 6 7 1800
|
||||
Rd Pntr 2883584 4784128 2359296 1572864 4849677 4259840
|
||||
Length 3025 110 59 6 13 6050
|
||||
|
||||
Number 761 989 991 992 993 994
|
||||
Base 1507328 524288 655360 589824 393216 65536
|
||||
|
@ -482,32 +541,32 @@
|
|||
Length 1 20000 6562 9 200 30
|
||||
|
||||
Number 995 996 997 998 999 1001
|
||||
Base 327680 196608 262144 131072 851968 4980736
|
||||
End 327700 196808 262236 131272 954472 4980807
|
||||
End1 393216 262144 327680 196608 983040 5046272
|
||||
Wr Pntr 327680 196608 262144 131272 851968 4980736
|
||||
Rd Pntr 327680 196608 262144 131272 851968 4980736
|
||||
Base 327680 196608 262144 131072 851968 5111808
|
||||
End 327700 196808 262236 131272 954472 5111879
|
||||
End1 393216 262144 327680 196608 983040 5177344
|
||||
Wr Pntr 327680 196608 262144 131272 851968 5111808
|
||||
Rd Pntr 327680 196608 262144 131272 851968 5111808
|
||||
Length 20 200 92 200 102504 71
|
||||
|
||||
Number 2999
|
||||
Base 5046272
|
||||
End 5046301
|
||||
End1 5111808
|
||||
Wr Pntr 5046301
|
||||
Rd Pntr 5046301
|
||||
Length 29
|
||||
Base 5177344
|
||||
End 5177398
|
||||
End1 5242880
|
||||
Wr Pntr 5177398
|
||||
Rd Pntr 5177398
|
||||
Length 54
|
||||
|
||||
|
||||
dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536
|
||||
defal = F LstWrd = 131072 FType=2 FMxFil=10000
|
||||
|
||||
Number 0 508 522 536 538 634
|
||||
Base 68928 65536 65766 67998 68463 65826
|
||||
End 131072 65566 65826 68463 68928 67998
|
||||
End1 131072 65566 65826 68463 68928 67998
|
||||
Wr Pntr 68928 65536 65766 67998 68463 65826
|
||||
Rd Pntr 68928 65536 65766 67998 68463 65826
|
||||
Length 62144 30 60 465 465 2172
|
||||
Base 75517 65536 65766 72437 73977 65876
|
||||
End 131072 65566 65876 73977 75517 72437
|
||||
End1 131072 65566 65876 73977 75517 72437
|
||||
Wr Pntr 75517 65536 65766 72437 73977 65876
|
||||
Rd Pntr 75517 65536 65766 72437 73977 65876
|
||||
Length 55555 30 110 1540 1540 6561
|
||||
|
||||
Number 998
|
||||
Base 65566
|
||||
|
|
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
|
@ -0,0 +1,8 @@
|
|||
Error: segmentation violation
|
||||
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
|
||||
rdx 00000000000107f5, rsp 00007ffd608eb188, rbp 00007ffd608eb1b0
|
||||
rsi 000000000000000b, rdi 00000000000107f5, r8 00007f45f678d740
|
||||
r9 0000000000000000, r10 00007ffd608eabe0, r11 0000000000000206
|
||||
r12 00007ffd608eb6b0, r13 000000000238f520, r14 00000000013c5630
|
||||
r15 00007f2cf5cf37a0
|
||||
--- traceback not available
|
File diff suppressed because it is too large
Load Diff
Loading…
Reference in New Issue
Block a user