J. Espinosa-Garcia and J. C. Corchado                                      
  Unpublished results                                                        
                                                                             
                                                                             
                                                                             


   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       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  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
  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         1.79814517974509

  Derivative          -.00129773740     -.02099087667     -.02319441743
  Derivative          -.37963881640     -.68630310052     -.30567747142
  Derivative          -.02739587005     -.00475266836    -1.13701349055
  Derivative         -1.15400965261     -.05707097134      .37048627225
  Derivative           .52692493334    -1.02615972594      .37709553790
  Derivative          1.03541714312     1.79527734283      .71830356926