PREPOT has been called for the OH2 Schinke-Lester potential energy surface Step size for the numerical derivatives = .50000E-06 The Schinke-Lester surface has analytical derivatives if R(1) and R(2) are less than 50 bohr, otherwise the derivatives are computed numerically. No Reference MAX. AND ACTUAL NO. OF EXCITED SURFACES: 0 0 MAX. AND ACTUAL ORDER OF DERIVATIVES: 1 1 The potential routine in POTLIB assumes a default labeling of the atoms. The user has made the following selection of atomic labels: DEFAULT USER-SELECTED Atom 1 is O O Atom 2 is H H Atom 3 is H H Atom 1 O is a member of Reactant #1 Atom 2 H is a member of Reactant #2 Atom 3 H is a member of Reactant #2 The Potential Energy is Zero for the following geometric arrangement: The reactants are at their equilibrium geometries, widely separated. Reactant #1 O Reactant #2 H H The default units are: BOHR FOR DISTANCE HARTREE FOR ENERGY The user has chosen units : BOHR FOR DISTANCE HARTREE FOR ENERGY To reset the zero-of-energy, assign a non-zero value to the variable ANUZERO. The value of ANUZERO will be SUBTRACTED from the energy calculated by this routine. GS Energy 0.05189090680048 Derivative 0.09968976207 -0.12905724138 0.00000000000 Derivative 0.07962121361 0.08978915003 0.00000000000 Derivative -0.17931097568 0.03926809135 0.00000000000