PREPOT has been called for the FH2 extended-LEPS plus three-center term potential energy surface no. 5 Potential energy surface parameters: Bond F-H H-H H-F Dissociation energies (kcal/mol): 141.19600 109.44900 141.19600 Equilibrium bond lengths (Angstroms): 0.91700 0.74190 0.91700 Morse beta parameters (Angstroms**-1): 2.21870 1.94200 2.21870 HH Sato parameter fit FH Sato parameter fit A = 1.26000E+00 ZFH0 = 1.75000E-01 A1 = 3.95000E-02 DEG1 = 1.00000E+01 A2 = 2.01000E-01 DEG2 = 2.00000E+01 B = 1.60000E+00 DEG3 = 6.00000E+01 C = 0.00000E+00 DEG4 = 9.00000E+01 D = 0.00000E+00 DEG3P = 4.10000E+01 F = 0.00000E+00 C1 = 1.15000E-04 G = 2.00000E-01 C2 = -6.00000E-06 BET = -1.01168E-01 C3 = 1.60000E-02 BETP = -4.61830E-01 C4 = 5.00000E-04 C5 = 6.90000E-04 C6 = 3.30800E-02 Parameters for the three-center term: C3C = 0.27006E+00 ALF = 0.18000E+00 ALFP = 0.78000E-01 ALFT = 0.21400E+01 P3C = 0.95000E+00 Q3C = 0.48000E+00 F. B. Brown, R. Steckler, D. W. Schwenke, D. G. Truhlar, and B. C. Garrett, J. Chem. Phys. 82, 188(1985) 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 0.01507710501701 Derivative 0.04453603644 -0.00363431598 0.00000000000 Derivative 0.05875476671 -0.04692172005 0.00000000000 Derivative -0.10329080315 0.05055603603 0.00000000000