***** Potential Energy Surface *****

    OH2 JWS potential energy surface

    Parameters:
    Bond                                      O-H        H-H        H-O
    Dissociation energies (kcal/mol):       106.60000  109.40000  106.60000
    Equilibrium bond lengths (Angstroms):     0.97060    0.74170    0.97060
    Morse beta parameters (Angstroms**-1):    2.29400    1.94200    2.29400
    Sato parameters:                          0.08850    0.08850    0.08850

 *****


  B. R. Johnson, N. W. Winter                                                
  J. Chem. Phys. 66, 4116(1977)                                              
  G. C. Schatz                                                               
  J. Chem. Phys. 83, 5677(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       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         0.04868177351252

  Derivative          0.05914655767    -0.06384119431     0.00000000000
  Derivative          0.00700799081     0.03276419120     0.00000000000
  Derivative         -0.06615454848     0.03107700311     0.00000000000