From djh@ccl.net Tue May 31 15:25 MES 1994 First, I would suggest defining a z-matrix for your system. I think that GAMESS will guess a reasonable hessian, based on some empirical rules, if internal coordinates are available. When only using cartesians GAMESS may be forced to start with a strictly diagonal hessian, so that the first optimization steps are merely steepest descent. If that fails, you might try an STO-3G calculation with an analytical hessian, and use the resulting geometry and hessian as input to the 3-21G run. It might also help to pick a few symmetric geometries and optimize them, then distort them just slightly and re-run without symmetry constraints.