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  Program version: Pilgrim vv2023.1a (2023-Jun-23)
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          A Thermal Rate Constant Calculator and            
              Kinetic Monte Carlo Simulator                 
                                                            
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  Current date (YY-MM-DD)   : 2025-07-22
  Current time (HH:MM:SS)   : 13:23:45
  Python interpreter version: 3.10.12
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   -------------------------------
   | Reaction to analyze: rR084E |
   -------------------------------
   
     Pilgrim output file: 3-PLG_OUTPUT/rcons.rR084E.dlevel.txt
   
     Chemical equation: R08 + OH -->  --> 4E
   
        reactant(s)      ==> R08 + OH
        product(s)       ==> 4E
   
   
     Conservation of charge and mass:
     
        ----------------------------------------
                          | charge | mass (amu) 
        ----------------------------------------
         reactant(s)      |    0   |    260.105 
         product(s)       |    0   |    260.105 
        ----------------------------------------
     
     Relative energies (kcal/mol):
     
        V0(i) is the electronic energy of the i-th conformer
        V1(i) = V0(i)+ZPE(i)
        ZPE(i) is the harmonic oscillator ZPE of the i-th conformer
     
        min{V0(i)} of reactants ==> V0 = -882.05394700 hartree
        min{V1(i)} of reactants ==> V1 = -881.77729415 hartree
     
        -----------------------------------------------
         SP             | V0(i)-V0 | V1(i)-V1 | weight 
        -----------------------------------------------
         R08.001+OH.001 |     0.00 |     0.00 |  1 
        -----------------------------------------------
         4E.001         |   -79.63 |   -73.45 |  1 
        -----------------------------------------------
        SP: stationary point
     
     ----------------------
      EQUILIBRIUM CONSTANT 
     ----------------------
     
       - Keq  : the equilibrium constant
       - GFER : the Gibbs free energy of reaction (kcal/mol)
       - R2P  : from reactant(s) to product(s)
       - P2R  : from product(s) to reactant(s)
     
         Keq(P2R)  = 1/Keq(R2P)
         GFER(P2R) = - GFER(R2P)
     
       - The values listed below do not include torsional anharmonicity
     
        --------------------------------------------------
                 |       for v=1cm^3 per molecule         
        --------------------------------------------------
          T (K)  |  Keq (R2P)  |  Keq (P2R)  | GFER (R2P) 
        --------------------------------------------------
          298.15 |  +5.052E+26 |  +1.980E-27 |    -36.430 
        --------------------------------------------------
     
        --------------------------------------------------
                 |  for v=kB*T/p0 per molecule, p0=1bar   
        --------------------------------------------------
          T (K)  |  Keq (R2P)  |  Keq (P2R)  | GFER (R2P) 
        --------------------------------------------------
          298.15 |  +1.227E+46 |  +8.149E-47 |    -62.877 
        --------------------------------------------------
     
     


                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:45 |
                                                            | Elapsed time: 10.0 msecs |
                                                            ----------------------------
