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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)   : 13:23:44
  Python interpreter version: 3.10.12
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   ------------------------------
   | Reaction to analyze: r1C1D |
   ------------------------------
   
     Pilgrim output file: 3-PLG_OUTPUT/rcons.r1C1D.dlevel.txt
   
     Chemical equation: 1C --> TS_1C_1D --> 1D + H2O
   
        reactant(s)      ==> 1C
        transition state ==> TS_1C_1D
        product(s)       ==> 1D + H2O
   
   
     Conservation of charge and mass:
     
        ----------------------------------------
                          | charge | mass (amu) 
        ----------------------------------------
         reactant(s)      |    0   |    152.084 
         transition state |    0   |    152.084 
         product(s)       |    0   |    152.084 
        ----------------------------------------
     
     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 = -500.68423970 hartree
        min{V1(i)} of reactants ==> V1 = -500.48913270 hartree
     
        -----------------------------------------------
         SP             | V0(i)-V0 | V1(i)-V1 | weight 
        -----------------------------------------------
         1C.001         |     0.00 |     0.00 |  1 
        -----------------------------------------------
         TS_1C_1D.001   |    64.54 |    59.34 |  1 
        -----------------------------------------------
         1D.001+H2O.001 |    11.63 |     7.81 |  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 |  +9.385E+20 |  +1.065E-21 |    -28.612 
        --------------------------------------------------
     
        --------------------------------------------------
                 |  for v=kB*T/p0 per molecule, p0=1bar   
        --------------------------------------------------
          T (K)  |  Keq (R2P)  |  Keq (P2R)  | GFER (R2P) 
        --------------------------------------------------
          298.15 |  +3.863E+01 |  +2.588E-02 |     -2.165 
        --------------------------------------------------
     
     
     -----------------------
     FORWARD  RATE CONSTANTS
     -----------------------
     
         - units: sec^-1
         - the rate constants listed below do not include torsional anharmonicity
     
         
         ------------------------
           T (K)   |      MS-TST 
         ------------------------
            298.15 |   2.090E-31
         ------------------------
         
         
     
     -------------------------------------------------
     FORWARD  GIBBS FREE ENERGIES OF ACTIVATION (GFEA)
     -------------------------------------------------
     
             * GFEA = -R T ln(h k / 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 |      59.308
         -----------------------
         
         
             * GFEA = -R T ln(h k / 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 |      59.308
         -----------------------
         
         
     
     -----------------------
     BACKWARD RATE CONSTANTS
     -----------------------
     
         - units: cm^3/molecule/s
         - the rate constants listed below do not include torsional anharmonicity
     
         
         ------------------------
           T (K)   |      MS-TST 
         ------------------------
            298.15 |   2.227E-52
         ------------------------
         
         
     
     -------------------------------------------------
     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 |      87.920
         -----------------------
         
         
             * 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 |      61.473
         -----------------------
         
         
     
   Updating plot file: 6-PLOTFILES/plots.dlevel.txt



                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:44 |
                                                            | Elapsed time: 11.7 msecs |
                                                            ----------------------------
