Subject: problem with Gaussian Freq calculation

From: Daniel Glossman Mitnik <dglossman)at(prodigy.net.mx>
Date: Thu, 15 Jul 2004 20:20:58 -0600

Dear netters:

I have a problem with a Gaussian Freq calculation. I have performed the
optimization

of a rather large molecule (155 atoms) using G03W and DFT with a LANL2MB

basis set. The optimization runs fine, but then I tried a frequency
calculation and the

calculation aborted with the following message:

          Differentiating once with respect to electric field.

                with respect to dipole field.

          Differentiating once with respect to nuclear coordinates.

 FoFCou: FMM=T IPFlag=           0 FMFlag=      100000 FMFlg1=        8193

 NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T.

 Symmetry not used in FoFCou.

 FMM levels:  10  Number of levels for PrismC:   9

 PrismC:  NFx=      2048 NFxT=        12 NFxU=        11.

 PrismC:  NFx=      2048 NFxT=        12 NFxU=        11.

 PrismC:  NFx=      2048 NFxT=        12 NFxU=        11.

          There are 468 degrees of freedom in the 1st order CPHF.

 File extend in NtrExt1 failed; probably out of disk space.

I cannot understand the meaning of the failure because I think that disk
space is enough.

Anyhow, I will be grateful if someone can help me to avoid this problem.

Thanks in advance

                                                    Daniel

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    Dr. Daniel Glossman-Mitnik

CIMAV - Centro de Investigación en Materiales Avanzados, SC

QCOSMO - Grupo de Química Computacional, Simulación y Modelado Molecular

Miguel de Cervantes 120 - Complejo Industrial Chihuahua

Chihuahua, Chih. 31109 - MÉXICO

Tel.: (52) 614 4391151           FAX: (52) 614 4391112

E-mail:   <mailto:daniel.glossman)at(cimav.edu.mx> daniel.glossman)at(cimav.edu.mx
<mailto:dglossman)at(prodigy.net.mx> dglossman)at(prodigy.net.mx

Página WEB:   <http://www.cimav.edu.mx> http://www.cimav.edu.mx
<http://www.qcosmo.org> http://www.qcosmo.org

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