CCL:G: IRC calculations on Gaussian
- From: "Zoubeyr Boudene"
<zoubeyr.boudene[#]ifpen.fr>
- Subject: CCL:G: IRC calculations on Gaussian
- Date: Thu, 29 Mar 2012 04:40:50 -0400
Sent to CCL by: "Zoubeyr Boudene" [zoubeyr.boudene{:}ifpen.fr]
Hello,
I'm a Phd-student at the French Institute of Petroleum (IFPEN). Im carrying on
calculations on Iron complexes reactivity. Ive already obtain a transition state
and Im trying to perform an IRC calculation using Gaussian9. The input heading
is as follows:
%chk=checkpoint.chk
%Mem=20GB
%NProcShared=16
#P IRC(rcfc,forward,maxpoints=10) scf=(maxcycle=6000,Conver=6) uM06/gen
pseudo=read Nosymm geom=Check guess=Read
The job is supposed to read atoms coordinates and frequencies from the file
checkpoint.chk (containing the TS properties) and generate 10 geometrical steps.
The problem is that the calculation ends after the very first step and I obtain
the following message at the output file:
-------------------------------------------------------------------
Cartesian Forces: Max 0.000431700 RMS 0.000069619
Leave Link 716 at Thu Mar 29 05:53:07 2012, MaxMem= 2684354560 cpu: 0.9
(Enter /soft/irsrvsoft1/expl/Gaussian_09_PGI80Lib105/g09/l9999.exe)
This type of calculation cannot be archived.
THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS
ARE CONDEMNED TO REPEAT THEM.
Job cpu time: 10 days 14 hours 38 minutes 3.8 seconds.
File lengths (MBytes): RWF= 993 Int= 0 D2E= 0 Chk= 82 Scr=
1
Normal termination of Gaussian 09 at Thu Mar 29 05:53:07 2012.
I would like to know the origin of the problem and how to fix it.
Sincerely yours,
Zoubeyr Boudene
IFPEN, Rueil-Malmaison
France