*****Potential Energy Surface ***** FH2 5SEC-S3 potential energy surface Triplet curve scaled by 1.06 Potential parameters Parameters for the H2 diatomic: a4 = -0.393828 a5 = 0.167810 a6 = -0.017081 Parameters for the FH diatomic: Deff = 2.633449 a7 = 0.417523 a8 = -0.090289 c11 = -0.071547 c12 = -0.108550 c21 = 0.050461 c22 = -0.370255 Parameters for the 3-body term: J = 0.296668 p = 0.950000 c1 = 0.180000 c2 = 2.140000 c3 = 0.078606 c4 = 0.180000 ***** S. L. Mielke, G. C. Lynch, D. G. Truhlar, D. W. Schwenke, Chem. Phys. Lett. 213, 10(1993) 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 F F Atom 2 is H H Atom 3 is H H Atom 1 F 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 F 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 0.00033947428492 Derivative 0.02062029280 -0.00659137700 0.00000000000 Derivative 0.07063634580 -0.01381644138 0.00000000000 Derivative -0.09125663860 0.02040781838 0.00000000000