PES scan in G98



  Dear CCLers,
   When running PES scans in G98 using Opt=ModRedundant, I often get
 errors such as below:
  Iteration 99 RMS(Cart)=  0.00000107 RMS(Int)=  0.00536936
  Iteration100 RMS(Cart)=  0.00000107 RMS(Int)=  0.00536908
  Curvilinear step not converged.
  Error imposing constraints
  Error termination via Lnk1e in /home/colossus/jamie/g98/l103.exe.
 which seems to be just short of convergence. I can't see anything in the
 manual which might relax this criterion, or allow more iterations, so I'm
 a bit stuck. Does anyone have any idea how I can fix this? Am I simply
 using too large a step size (30 degrees in a dihedral in this case)?
 ----------------------------------------------------------
   Jamie Platts
   Dept. of Chemistry  		Phone: +44 (0) 2920 874950
   Cardiff University 	 	Email: platts-0at0-cf.ac.uk
   P.O. Box 912 			FAX:   +44 (0) 2920 874030
   Cardiff CF10 3TB 		www.cf.ac.uk/chemy