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[求助]
Gaussian job terminated with an error for input file
各位虫友,请帮忙看看,总是出错,不知道是什么原因 ?
Entering Gaussian System, Link 0=g09
Input=/home/frank/Documents/Gaussian calculation/111.com
Output=/home/frank/Documents/Gaussian calculation/111.log
Initial command:
/home/frank/g09/l1.exe "/home/frank/g09/scratch/Gau-4227.inp" -scrdir="/home/frank/g09/scratch/"
Entering Link 1 = /home/frank/g09/l1.exe PID= 4230.
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
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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
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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,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: EM64L-G09RevD.01 24-Apr-2013
30-Dec-2021
******************************************
%mem=512MB
%chk=111.chk
----------------------------------
# b3lyp/6-31g(d) geom=connectivity
----------------------------------
1/38=1,57=2/1;
2/12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
99/5=1,9=1/99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0.82051 0.84615 0.
H 1.17717 -0.16266 0.
H 1.17719 1.35055 -0.87365
H -0.24949 0.84617 0.
Cl 1.40719 1.67582 1.43703
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.820513 0.846154 0.000000
2 1 0 1.177167 -0.162656 0.000000
3 1 0 1.177186 1.350552 -0.873652
4 1 0 -0.249487 0.846167 0.000000
5 17 0 1.407190 1.675818 1.437034
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.070000 0.000000
3 H 1.070000 1.747302 0.000000
4 H 1.070000 1.747303 1.747303 0.000000
5 Cl 1.760000 2.344774 2.344775 2.344774 0.000000
Stoichiometry CH3Cl
Framework group C3V[C3(CCl),3SGV(H)]
Deg. of freedom 3
Full point group C3V NOp 6
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 -1.109615
2 1 0 0.000000 1.008806 -1.466282
3 1 0 -0.873651 -0.504403 -1.466282
4 1 0 0.873651 -0.504403 -1.466282
5 17 0 0.000000 0.000000 0.650385
---------------------------------------------------------------------
Rotational constants (GHZ): 164.2463341 13.6196182 13.6196182
Standard basis: 6-31G(d) (6D, 7F)
There are 29 symmetry adapted cartesian basis functions of A' symmetry.
There are 11 symmetry adapted cartesian basis functions of A" symmetry.
There are 29 symmetry adapted basis functions of A' symmetry.
There are 11 symmetry adapted basis functions of A" symmetry.
40 basis functions, 92 primitive gaussians, 40 cartesian basis functions
13 alpha electrons 13 beta electrons
nuclear repulsion energy 51.9886992931 Hartrees.
NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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.
One-electron integrals computed using PRISM.
NBasis= 40 RedAO= T EigKep= 2.00D-02 NBF= 29 11
NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 29 11
ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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.
Initial guess orbital symmetries:
Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E)
(A1) (E) (E)
Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1)
(E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E)
(A1) (E) (E) (A1) (A1)
The electronic state of the initial guess is 1-A1.
Keep R1 ints in memory in symmetry-blocked form, NReq=1223342.
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -500.106940480 A.U. after 12 cycles
NFock= 12 Conv=0.11D-08 -V/T= 2.0034
No executable for file l601.exe.
Search path GAUSS_EXEDIR is "/home/frank/g09/bsd:/home/frank/g09/local:/home/frank/g09/extras:/home/frank/g09" |
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