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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)   : 13:23:41
  Python interpreter version: 3.10.12
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   --------------------------------
   | Reaction to analyze: rBPAR05 |
   --------------------------------
   
     Pilgrim output file: 3-PLG_OUTPUT/rcons.rBPAR05.slevel.txt
   
     Chemical equation: BPA + OH --> TS_BPA_R05 --> R05 + H2O
   
        reactant(s)      ==> BPA + OH
        transition state ==> TS_BPA_R05
        product(s)       ==> R05 + H2O
   
   
     Conservation of charge and mass:
     
        ----------------------------------------
                          | charge | mass (amu) 
        ----------------------------------------
         reactant(s)      |    0   |    245.118 
         transition state |    0   |    245.118 
         product(s)       |    0   |    245.118 
        ----------------------------------------
     
     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 = -807.46575020 hartree
        min{V1(i)} of reactants ==> V1 = -807.17983301 hartree
     
        ------------------------------------------------
         SP              | V0(i)-V0 | V1(i)-V1 | weight 
        ------------------------------------------------
         BPA.001+OH.001  |     0.00 |     0.00 |  1 
        ------------------------------------------------
         TS_BPA_R05.001  |    -2.74 |    -3.28 |  1 
        ------------------------------------------------
         R05.001+H2O.001 |   -32.13 |   -32.35 |  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 |  +4.225E+24 |  +2.367E-25 |    -33.596 
        --------------------------------------------------
     
        --------------------------------------------------
                 |  for v=kB*T/p0 per molecule, p0=1bar   
        --------------------------------------------------
          T (K)  |  Keq (R2P)  |  Keq (P2R)  | GFER (R2P) 
        --------------------------------------------------
          298.15 |  +4.225E+24 |  +2.367E-25 |    -33.596 
        --------------------------------------------------
     
     
     -----------------------
     FORWARD  RATE CONSTANTS
     -----------------------
     
         - units: cm^3/molecule/s
         - the rate constants listed below do not include torsional anharmonicity
     
         
         ------------------------
           T (K)   |      MS-TST 
         ------------------------
            298.15 |   3.142E-10
         ------------------------
         
         
     
     -------------------------------------------------
     FORWARD  GIBBS FREE ENERGIES OF ACTIVATION (GFEA)
     -------------------------------------------------
     
             * GFEA = -R T ln(h k V^-1 / kB T)
             - units: kcal/mol
             - reference volume: 1 cm^3 per molecule
         
             - the free energies listed below do not include torsional anharmonicity
         -----------------------
           T (K)   |      MS-TST
         -----------------------
            298.15 |      30.417
         -----------------------
         
         
             * GFEA = -R T ln(h k V^-1 / kB T)
             - units: kcal/mol
             - reference volume: kB*T/p0 per molecule, with p0 = 1 bar
             - the free energies listed below do not include torsional anharmonicity
         
         -----------------------
           T (K)   |      MS-TST
         -----------------------
            298.15 |       3.971
         -----------------------
         
         
     
     -----------------------
     BACKWARD RATE CONSTANTS
     -----------------------
     
         - units: cm^3/molecule/s
         - the rate constants listed below do not include torsional anharmonicity
     
         
         ------------------------
           T (K)   |      MS-TST 
         ------------------------
            298.15 |   7.436E-35
         ------------------------
         
         
     
     -------------------------------------------------
     BACKWARD GIBBS FREE ENERGIES OF ACTIVATION (GFEA)
     -------------------------------------------------
     
             * GFEA = -R T ln(h k V^-1 / kB T)
             - units: kcal/mol
             - reference volume: 1 cm^3 per molecule
         
             - the free energies listed below do not include torsional anharmonicity
         -----------------------
           T (K)   |      MS-TST
         -----------------------
            298.15 |      64.013
         -----------------------
         
         
             * GFEA = -R T ln(h k V^-1 / kB T)
             - units: kcal/mol
             - reference volume: kB*T/p0 per molecule, with p0 = 1 bar
             - the free energies listed below do not include torsional anharmonicity
         
         -----------------------
           T (K)   |      MS-TST
         -----------------------
            298.15 |      37.567
         -----------------------
         
         
     
   Updating plot file: 6-PLOTFILES/plots.slevel.txt



                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:41 |
                                                            | Elapsed time: 20.1 msecs |
                                                            ----------------------------
