In each sub-directory is a geom.dat file with the equilibrium geometry at the top. The gradients for these geometries must be calculated and checked with equilibrium gradients in file11.dat. Ideally, the calculation will give identical energies and gradients. If not, there is a problem which can be difficult to solve. At worst, results must be reported with reservations as to their accuracies.
Type psi to calculate gradients. For computationally intensive gradients, this should be submitted to the queue.