J. Espinosa-Garcia and J. C. Corchado                                      
  J. Chem. Phys., Vol. 112, p. 5731, 2000                                    
                                                                             
                                                                             
                                                                             


   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       H                                   H 
  Atom  2 is       C                                   C 
  Atom  3 is       H                                   H 
  Atom  4 is       H                                   H 
  Atom  5 is       H                                   H 
  Atom  6 is       O                                   O 
  Atom  7 is       H                                   H 


  Atom  1  H  is a member of Reactant #1
  Atom  2  C  is a member of Reactant #1
  Atom  3  H  is a member of Reactant #1
  Atom  4  H  is a member of Reactant #1
  Atom  5  H  is a member of Reactant #1
  Atom  6  O  is a member of Reactant #2
  Atom  7  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
  H C H H H 

  Reactant #2
  O 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         1.98077779756536

  Derivative          -.00004149408      .03372070516    -1.13658823311
  Derivative           .01646329160     -.04372714226      .01164236158
  Derivative         -1.07159956358      .03372071576      .37882325753
  Derivative           .57612418835     -.77444169661      .40738089311
  Derivative           .53485808147      .93388710014      .37820139336
  Derivative          -.14182740590     1.85465393793     -.10028693155