From owner-chemistry@ccl.net Tue Jul 29 09:19:00 2025 From: "Igors Mihailovs igors.mihailovs!A!cfi.lu.lv" To: CCL Subject: CCL:G: Regarding a troubleshooting issue in Gaussian. Message-Id: <-55413-250729074015-13592-8umdSKRZvKtSROALMOt6Ww-x-server.ccl.net> X-Original-From: Igors Mihailovs Content-Language: en-US, lv, ru Content-Type: multipart/alternative; boundary="------------gWWOMfrkqUDINZT0NlqlMl9c" Date: Tue, 29 Jul 2025 14:39:53 +0300 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igors.mihailovs . cfi.lu.lv] --------------gWWOMfrkqUDINZT0NlqlMl9c Content-Type: text/plain; charset=UTF-8; format=flowed Content-Transfer-Encoding: 7bit Dear Rajesh, Could You please post a route section from all the jobs You are running? Also, it is always wise to write to help .. gaussian.com Best, Igors On 25.07.25 00:40, Rajesh Dangi r0dang03^-^louisville.edu wrote: > Sent to CCL by: "Rajesh Dangi" [r0dang03=-=louisville.edu] > Hello, CCL members, > > I am here to ask for help regarding a troubleshooting issue in Gaussian. > > I successfully optimized the ground-state geometry and proceeded with excited- > state optimization and vibrational frequency calculations of a metal alkoxide > radical with C3v symmetry. Although the job for geometry optimization runs > correctly, the frequency calculation for the ground state fails with the > following error message: > > vbnet > Copy > Edit > FileIO: IOper=1 IFilNo(1)= 508 len= ... > Error termination in NtrErr: > NtrErr called from FileIO. > I suspect this is related to an input/output or file issue, but I am unsure of > the specific cause. I am performing these calculations using a supercomputing > cluster. > > Notably, I was able to perform successful geometry optimization and frequency > calculations for the excited state. > > Has anyone encountered a similar issue or could advise on how to resolve this > FileIO/NtrErr error? > > Thank you very much in advance. > > Best regards, > Rajesh Dangi > PhD Student, University of Louisville > rdang03*|*louisville.edu> > E-mail to subscribers:CHEMISTRY .. ccl.net or use:> > E-mail to administrators:CHEMISTRY-REQUEST .. ccl.net or use> > Before posting, check wait time at:http://www.ccl.net > > Job:http://www.ccl.net/jobs > Conferences:http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages:http://www.ccl.net/chemistry/searchccl/index.shtml> > RTFI:http://www.ccl.net/chemistry/aboutccl/instructions/ > > --------------gWWOMfrkqUDINZT0NlqlMl9c Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: 7bit Dear Rajesh,

Could You please post a route section from all the jobs You are running?

Also, it is always wise to write to help .. gaussian.com

Best,
Igors

On 25.07.25 00:40, Rajesh Dangi r0dang03^-^louisville.edu wrote:
Sent to CCL by: "Rajesh  Dangi" [r0dang03=-=louisville.edu]
Hello, CCL members,

I am here to ask for help regarding a troubleshooting issue in Gaussian.

I successfully optimized the ground-state geometry and proceeded with excited-
state optimization and vibrational frequency calculations of a metal alkoxide 
radical with C3v symmetry. Although the job for geometry optimization runs 
correctly, the frequency calculation for the ground state fails with the 
following error message:

vbnet
Copy
Edit
FileIO: IOper=1 IFilNo(1)= 508 len= ...
Error termination in NtrErr:
NtrErr called from FileIO.
I suspect this is related to an input/output or file issue, but I am unsure of 
the specific cause. I am performing these calculations using a supercomputing 
cluster.

Notably, I was able to perform successful geometry optimization and frequency 
calculations for the excited state.

Has anyone encountered a similar issue or could advise on how to resolve this 
FileIO/NtrErr error?

Thank you very much in advance.

Best regards,
Rajesh Dangi
PhD Student, University of Louisville
rdang03*|*louisville.eduE-mail to subscribers: CHEMISTRY .. ccl.net or use:
      http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST .. ccl.net or use
      http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs 
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