PREPOT has been called for the BrH2 potential SEC Potential parameters: Bond: BrH HH HBr Dissociation energies: 90.44730 109.55900 90.44730 Equilibrium bond lengths: 1.41443 0.74144 1.41443 Morse betas: 1.81088 1.94198 1.81088 Parameters for ZHH: 0.29123 4.99161 Parameters for ZHBr: 0.00384 0.00288 Parameters for V3c: 1.67458 0.70952 0.18758 0.24352 0.20415 PREPOT22 has been called for the BrH2 potential SEC Potential parameters: Bond: BrH HH HBr Dissociation energies: 90.44730 109.55900 90.44730 Equilibrium bond lengths: 1.41443 0.74144 1.41443 Morse betas: 1.81088 1.94198 1.81088 Parameters for ZHH: 0.29123 4.99161 Parameters for ZHBr: 0.00384 0.00288 Parameters for V3c: 1.67458 0.70952 0.18758 0.24352 0.20415 No Reference MAX. AND ACTUAL NO. OF EXCITED SURFACES: 1 1 MAX. AND ACTUAL ORDER OF DERIVATIVES: 0 0 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 Br Br Atom 2 is H H Atom 3 is H H Atom 1 Br 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 Br 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 0.27100928864620 1th Excited State Energy 0.693054840290488 1-2 Coupling Energy -0.791344522052695E-02