CCL:G: an error in terms of frequency calculation in Gaussian 03.

Dr Takumi

You have not specify the molecule and its input job. I can only guess the source of the problem.  However if I assume that you have perform an optimization and then a frequency job, there a possibility that the initial structure that you have specified in the input  is incorrect. As specified in the output "molecule is non-linear". If you have taken a linear structure, remove all symmetry on the molecule and perform an optimization and then a frequency calculation.This lead to an optimized structure of the molecules and then frequency will be computed for this  optimized structure.
Now if the molecule is very large, it is possible that  optimization did not occur [you can check this by looking for four "yes" in the output . if you find four "yes" then the structure has optimized]. If you do not find the four "yes" then the job had stopped due to running out of Step. The  solution is to increase the step by using the keyword  Maxcycle=100. If you want to restart with the previous job, use the keyword  opt (maxcycle=100,restart)  freq.
normally when this situation of "out of step" occur, the calculation has to proceed automatically proceed to frequency calculation but for the non-optimized structure. It is always good to optimize before performing a frequency calculation.
now if the specified molecule is linear and you have impose symmetry at the start of the calculation, the molecule has converge to a linear structure and the calculation had crashed giving errors. Hence the optimized structure of the molecule is a linear structure. Perform the opt and freq job for the linear structure

I hope that the above will help you. if this does not help, send an email to help**gaussian.com. They will sort out your problems. Bye

Jim


"Takumi Hori thori3jp*_*mac.com" <owner-chemistry**ccl.net> wrote:

Sent to CCL by: Takumi Hori [thori3jp!=!mac.com]
Dear CCL users,

I got a following error in terms of frequency calculation in Gaussian03.

> (Enter /opt/g03nscco64/g03/l716.exe)
> Dipole =-5.74843628D-01-5.82225009D-01 2.70383092D-01
> Polarizability= 6.07153970D+02-3.92605031D+01 5.30253486D+02
> -6.00698286D+01-1.82463985D+01 2.60811735D+02
> Full mass-weighted force constant matrix:
> Low frequencies --- Infinity NaN NaN NaN
> NaN NaN
> Low frequencies --- NaN NaN NaN
> Molecule is non-linear but NTrRo=0.
> Error termination via Lnk1e in /opt/g03nscco64/g03/l716.exe at Fri
> Feb 16 13:04:48 2007.
> Job cpu time: 3 days 15 hours 28 minutes 16.0 seconds.
> File lengths (MBytes): RWF= 4756 Int= 0 D2E= 0
> Chk= 21 Scr= 1
>

Could you please tell me possible reasons why gaussian gave such an
error?
Could anyone tell me how to fix this problem?

Any suggestions are appreciated.

Thank you very much in advance for your advice.

Best regards,
Takumi

--

Dr. Takumi Hori

Research & Development Laboratories
Nippon Steel Chemical Co., Lid.
46-80 Nakabaru Sakinohama
Tobata-ku, Kitakyushu, Fukuoka 804-8503
Japan
Tel: +81-93-884-1621
Fax: +81-93-884-1923
E-mail: horitk---nscc.co.jp
thori3jp---mac.com
http://www.nscc.co.jp/english/index.html






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