OPTIM output files

points.final --- final XYZ coordinates for the stationary point in a single-ended search.

path.info --- contains min1--ts--min2 triples for each TS. Contains the energy, order of the point group, the full sets of eigenvalues (=frequencies-squared) of the mass-weighted Hessian, and the coordinates for each stationary point. Created by OPTIM for PATHSAMPLE.

EofS --- the energy as a function of the integrated path length

EofI --- ????

RmsofI --- ????

SofI --- ????

AvDevofI --- ????

points.min/points.ts --- direct access files for coordinates, used in PATHSAMPLE

min.data.info.<n> --- coordinate input files for input minima created by OPTIM for PATHSAMPLE

neb.EofS --- Energy profile of NEB images

neb.out --- NEB coordinates will be saved to binary file every 100 iterations

neb.xyz --- NEB coordinates will be saved to xyz file every 100 iterations

path.<n>.xyz --- coordinates for path printed where <n> = the TS number

geometry.xyz ---

midpoint.xyz ---

bhpoint.xyz ---

BHscratch --- ????