CCL:G: Error in Gaussian 09 optimization



 Sent to CCL by: "Fco. Javier Modrego" [modrego*o*unizar.es]
 El 28/08/2014, a las 11:06, Ahmad Ziaee ahmad.ziaee(~)ul.ie escribió:
 It seems you have some linear bends around the 3-5-6 angle. You can try several
 options:
 You can kill all the dihedrals related to the 3-6-5 angle or make an explicit
 definition of the linear bends involved.
 A simpler option is to restart the optimization at point it has stopped reading
 the current geometry and forcing Gaussian to rebuild the set of red. internals
 using
 geom=(checkpoint,newdefinition)
 I hope this can help
 	F.J. Modrego
 >
 > Sent to CCL by: "Ahmad  Ziaee" [ahmad.ziaee*_*ul.ie]
 > Hi all,
 > I want to do the below optimization process:
 ....
 > Berny optimization.
 > Using GEDIIS/GDIIS optimizer.
 > Bend failed for angle     3 -     6 -     5
 > Tors failed for dihedral     7 -     3 -     6 -     5
 > Tors failed for dihedral     4 -     5 -     6 -     3
 > Tors failed for dihedral    21 -     5 -     6 -     3
 > FormBX had a problem.
 > Error termination via Lnk1e in /ichec/packages/gaussian/09d01/l103.exe at
 > Wed Aug 27 23:51:19 2014.
 > Job cpu time:       5 days 21 hours 58 minutes 55.8 seconds.
 >
 Dr. F.J. Modrego
 Department of Inorganic Chemistry
 Facultad de Ciencias
 University of Zaragoza
 50009 ZARAGOZA
 SPAIN
 Tel <34>-976-762288
 Fax <34>-976-761187
 E-mail:  modrego]_[unizar.es