 -------------------------------------------------------------
  Program version: Pilgrim vv2023.1a (2023-Jun-23)
 -------------------------------------------------------------
                                                            
          A Thermal Rate Constant Calculator and            
              Kinetic Monte Carlo Simulator                 
                                                            
 -------------------------------------------------------------
  Current date (YY-MM-DD)   : 2025-07-22
  Current time (HH:MM:SS)   : 13:24:10
  Python interpreter version: 3.7.13
 -------------------------------------------------------------


     ---------------------
     KMC basic information
     ---------------------
       Simulation volume      : 6.338E-10 mL
       Time units             : min
       Writing step-time      : 0.01 min
       Total simulation time  : 90.0 min
     
       Initial populations, pop(i;t=0):
           pop(BPA ;t=0) = 5.000E+05 particles (==> 1.31E-06 mol/L)
           pop(H2O ;t=0) = 2.118E+13 particles (==> 5.55E+01 mol/L)
           pop(H4O2;t=0) = 2.118E+13 particles (==> 5.55E+01 mol/L)
           pop(H6O3;t=0) = 2.118E+13 particles (==> 5.55E+01 mol/L)
     
       Population of limiting reactant (POP0): 5.000E+05 particles
     
       Rate constants:
           analytic1 for r1C1D.bw    (x2)
           analytic1 for r1C1D.fw    (x2)
           analytic1 for r1C1D_w1.bw (x2)
           analytic1 for r1C1D_w1.fw (x2)
           analytic1 for r1C1D_w2.bw (x2)
           analytic1 for r1C1D_w2.fw (x2)
           analytic1 for r2A2B.bw   
           analytic1 for r2A2B.fw   
           analytic1 for r2A2B_w1.bw
           analytic1 for r2A2B_w1.fw
           analytic1 for r2A2B_w2.bw
           analytic1 for r2A2B_w2.fw
           analytic1 for r2BR09.bw  
           analytic1 for r2BR09.fw  
           analytic1 for r2BR10.bw  
           analytic1 for r2BR10.fw  
           analytic1 for r2BR11.bw  
           analytic1 for r2BR11.fw  
           analytic1 for r3A3B.bw   
           analytic1 for r3A3B.fw   
           analytic1 for r3A3B_w1.bw
           analytic1 for r3A3B_w1.fw
           analytic1 for r3A3B_w2.bw
           analytic1 for r3A3B_w2.fw
           analytic1 for r3BR12.bw  
           analytic1 for r3BR12.fw  
           analytic1 for r3BR13.bw  
           analytic1 for r3BR13.fw  
           analytic1 for r3BR14.bw  
           analytic1 for r3BR14.fw  
           analytic1 for r4A4B.bw   
           analytic1 for r4A4B.fw   
           analytic1 for r4A4B_w1.bw
           analytic1 for r4A4B_w1.fw
           analytic1 for r4A5B.bw   
           analytic1 for r4A5B.fw   
           analytic1 for r4A5B_w1.bw
           analytic1 for r4A5B_w1.fw
           analytic1 for r4B4C.bw   
           analytic1 for r4B4C.fw   
           analytic1 for r4BR08.bw  
           analytic1 for r4BR08.fw  
           analytic1 for r4C4D.bw   
           analytic1 for r4C4D.fw   
           analytic1 for r4C4D_w1.bw
           analytic1 for r4C4D_w1.fw
           analytic1 for r4E4F.bw   
           analytic1 for r4E4F.fw   
           analytic1 for r4E4F_w1.bw
           analytic1 for r4E4F_w1.fw
           analytic1 for r4E4F_w2.bw
           analytic1 for r4E4F_w2.fw
           analytic1 for r5A3B.bw   
           analytic1 for r5A3B.fw   
           analytic1 for r5A3B_w1.bw
           analytic1 for r5A3B_w1.fw
           analytic1 for r5A3B_w2.bw
           analytic1 for r5A3B_w2.fw
           analytic1 for r5BR15.bw  
           analytic1 for r5BR15.fw  
           analytic1 for rBPAR01.bw  (x2)
           analytic1 for rBPAR01.fw  (x2)
           analytic1 for rBPAR02.bw  (x4)
           analytic1 for rBPAR02.fw  (x4)
           analytic1 for rBPAR03.bw  (x4)
           analytic1 for rBPAR03.fw  (x4)
           analytic1 for rBPAR04.bw  (x2)
           analytic1 for rBPAR04.fw  (x2)
           analytic1 for rBPAR05.bw 
           analytic1 for rBPAR05.fw 
           analytic1 for rBPAR06.bw  (x2)
           analytic1 for rBPAR06.fw  (x2)
           analytic1 for rBPAR07.bw  (x2)
           analytic1 for rBPAR07.fw  (x2)
           analytic1 for rR011B.bw  
           analytic1 for rR011B.fw  
           analytic1 for rR022A.bw  
           analytic1 for rR022A.fw  
           analytic1 for rR033A.bw  
           analytic1 for rR033A.fw  
           analytic1 for rR044A.bw   (x2)
           analytic1 for rR044A.fw   (x2)
           analytic1 for rR055A.bw   (x4)
           analytic1 for rR055A.fw   (x4)
           analytic1 for rR055B.bw   (x2)
           analytic1 for rR055B.fw   (x2)
           analytic1 for rR062B.bw  
           analytic1 for rR062B.fw  
           analytic1 for rR073B.bw  
           analytic1 for rR073B.fw  
           analytic1 for rR084E.bw   (x2)
           analytic1 for rR084E.fw   (x2)
           analytic1 for rR093C.bw  
           analytic1 for rR093C.fw  
           analytic1 for rR103E.bw  
           analytic1 for rR103E.fw  
           analytic1 for rR112C.bw  
           analytic1 for rR112C.fw  
           analytic1 for rR123C.bw  
           analytic1 for rR123C.fw  
           analytic1 for rR133D.bw  
           analytic1 for rR133D.fw  
           analytic1 for rR143E.bw  
           analytic1 for rR143E.fw  
           analytic1 for rR155C.bw  
           analytic1 for rR155C.fw  
           analytic1 for rR1A1C.bw   (x2)
           analytic1 for rR1A1C.fw   (x2)
     ---------------------
     
     
     --------------------
      T = 298.150 Kelvin 
     --------------------

         Processes to be considered:
             1D + H2O  --> 1C        (4.454E-52 (cm^3)^1/(molecule^1 sec))
             1C        --> 1D + H2O  (4.180E-31 sec^-1)
             1D + H4O2 --> 1C + H2O  (3.556E-48 (cm^3)^1/(molecule^1 sec))
             1C + H2O  --> 1D + H4O2 (5.352E-50 (cm^3)^1/(molecule^1 sec))
             1D + H6O3 --> 1C + H4O2 (5.582E-42 (cm^3)^1/(molecule^1 sec))
             1C + H4O2 --> 1D + H6O3 (5.764E-47 (cm^3)^1/(molecule^1 sec))
             2B + H2O  --> 2A        (8.673E-75 (cm^3)^1/(molecule^1 sec))
             2A        --> 2B + H2O  (9.703E-25 sec^-1)
             2B + H4O2 --> 2A + H2O  (1.332E-71 (cm^3)^1/(molecule^1 sec))
             2A + H2O  --> 2B + H4O2 (2.390E-44 (cm^3)^1/(molecule^1 sec))
             2B + H6O3 --> 2A + H4O2 (1.377E-75 (cm^3)^1/(molecule^1 sec))
             2A + H4O2 --> 2B + H6O3 (1.695E-51 (cm^3)^1/(molecule^1 sec))
             R09 + H2O --> 2B + OH   (1.061E-19 (cm^3)^1/(molecule^1 sec))
             2B + OH   --> R09 + H2O (1.399E-16 (cm^3)^1/(molecule^1 sec))
             R10 + H2O --> 2B + OH   (3.542E-19 (cm^3)^1/(molecule^1 sec))
             2B + OH   --> R10 + H2O (2.309E-15 (cm^3)^1/(molecule^1 sec))
             R11 + H2O --> 2B + OH   (4.949E-23 (cm^3)^1/(molecule^1 sec))
             2B + OH   --> R11 + H2O (6.120E-16 (cm^3)^1/(molecule^1 sec))
             3B + H2O  --> 3A        (5.010E-73 (cm^3)^1/(molecule^1 sec))
             3A        --> 3B + H2O  (6.377E-22 sec^-1)
             3B + H4O2 --> 3A + H2O  (7.942E-68 (cm^3)^1/(molecule^1 sec))
             3A + H2O  --> 3B + H4O2 (1.621E-39 (cm^3)^1/(molecule^1 sec))
             3B + H6O3 --> 3A + H4O2 (9.553E-66 (cm^3)^1/(molecule^1 sec))
             3A + H4O2 --> 3B + H6O3 (1.338E-40 (cm^3)^1/(molecule^1 sec))
             R12 + H2O --> 3B + OH   (2.312E-20 (cm^3)^1/(molecule^1 sec))
             3B + OH   --> R12 + H2O (3.083E-15 (cm^3)^1/(molecule^1 sec))
             R13 + H2O --> 3B + OH   (5.299E-32 (cm^3)^1/(molecule^1 sec))
             3B + OH   --> R13 + H2O (1.668E-27 (cm^3)^1/(molecule^1 sec))
             R14 + H2O --> 3B + OH   (2.634E-22 (cm^3)^1/(molecule^1 sec))
             3B + OH   --> R14 + H2O (3.986E-16 (cm^3)^1/(molecule^1 sec))
             4B + H2O  --> 4A        (2.029E-36 (cm^3)^1/(molecule^1 sec))
             4A        --> 4B + H2O  (1.102E-17 sec^-1)
             4B + H4O2 --> 4A + H2O  (6.761E-34 (cm^3)^1/(molecule^1 sec))
             4A + H2O  --> 4B + H4O2 (5.889E-38 (cm^3)^1/(molecule^1 sec))
             5B + H2O  --> 4A        (1.064E-45 (cm^3)^1/(molecule^1 sec))
             4A        --> 5B + H2O  (1.421E-14 sec^-1)
             5B + H4O2 --> 4A + H2O  (1.317E-38 (cm^3)^1/(molecule^1 sec))
             4A + H2O  --> 5B + H4O2 (2.821E-30 (cm^3)^1/(molecule^1 sec))
             4C        --> 4B        (4.654E+06 sec^-1)
             4B        --> 4C        (3.696E+05 sec^-1)
             R08 + H2O --> 4B + OH   (8.673E-59 (cm^3)^1/(molecule^1 sec))
             4B + OH   --> R08 + H2O (1.084E-14 (cm^3)^1/(molecule^1 sec))
             4D        --> 4C        (5.951E-14 sec^-1)
             4C        --> 4D        (3.937E-16 sec^-1)
             4D + H2O  --> 4C + H2O  (1.132E-24 (cm^3)^1/(molecule^1 sec))
             4C + H2O  --> 4D + H2O  (7.491E-27 (cm^3)^1/(molecule^1 sec))
             4F        --> 4E        (9.719E-16 sec^-1)
             4E        --> 4F        (1.723E-14 sec^-1)
             4F + H2O  --> 4E + H2O  (5.079E-25 (cm^3)^1/(molecule^1 sec))
             4E + H2O  --> 4F + H2O  (9.003E-24 (cm^3)^1/(molecule^1 sec))
             4F + H4O2 --> 4E + H4O2 (1.680E-20 (cm^3)^1/(molecule^1 sec))
             4E + H4O2 --> 4F + H4O2 (2.978E-19 (cm^3)^1/(molecule^1 sec))
             3B        --> 5A        (6.430E-37 sec^-1)
             5A        --> 3B        (1.403E-20 sec^-1)
             3B + H2O  --> 5A + H2O  (7.640E-46 (cm^3)^1/(molecule^1 sec))
             5A + H2O  --> 3B + H2O  (1.667E-29 (cm^3)^1/(molecule^1 sec))
             3B + H4O2 --> 5A + H4O2 (1.535E-38 (cm^3)^1/(molecule^1 sec))
             5A + H4O2 --> 3B + H4O2 (3.349E-22 (cm^3)^1/(molecule^1 sec))
             R15 + H2O --> 5B + OH   (1.241E-30 (cm^3)^1/(molecule^1 sec))
             5B + OH   --> R15 + H2O (1.419E-19 (cm^3)^1/(molecule^1 sec))
             R01       --> BPA + OH  (7.450E+00 sec^-1)
             BPA + OH  --> R01       (4.390E-13 (cm^3)^1/(molecule^1 sec))
             R02       --> BPA + OH  (8.484E+02 sec^-1)
             BPA + OH  --> R02       (3.410E-12 (cm^3)^1/(molecule^1 sec))
             R03       --> BPA + OH  (5.844E+02 sec^-1)
             BPA + OH  --> R03       (4.520E-11 (cm^3)^1/(molecule^1 sec))
             R04       --> BPA + OH  (4.268E-01 sec^-1)
             BPA + OH  --> R04       (2.428E-12 (cm^3)^1/(molecule^1 sec))
             R05 + H2O --> BPA + OH  (2.962E-36 (cm^3)^1/(molecule^1 sec))
             BPA + OH  --> R05 + H2O (1.226E-11 (cm^3)^1/(molecule^1 sec))
             R06 + H2O --> BPA + OH  (2.228E-22 (cm^3)^1/(molecule^1 sec))
             BPA + OH  --> R06 + H2O (2.986E-15 (cm^3)^1/(molecule^1 sec))
             R07 + H2O --> BPA + OH  (1.722E-19 (cm^3)^1/(molecule^1 sec))
             BPA + OH  --> R07 + H2O (1.796E-14 (cm^3)^1/(molecule^1 sec))
             1B + R1A  --> R01       (5.658E-31 (cm^3)^1/(molecule^1 sec))
             R01       --> 1B + R1A  (1.822E+04 sec^-1)
             2A        --> R02 + OH  (1.545E-33 sec^-1)
             R02 + OH  --> 2A        (1.232E-11 (cm^3)^1/(molecule^1 sec))
             3A        --> R03 + OH  (4.469E-30 sec^-1)
             R03 + OH  --> 3A        (1.232E-11 (cm^3)^1/(molecule^1 sec))
             4A        --> R04 + OH  (3.862E-31 sec^-1)
             R04 + OH  --> 4A        (2.464E-11 (cm^3)^1/(molecule^1 sec))
             5A        --> R05 + OH  (2.837E-25 sec^-1)
             R05 + OH  --> 5A        (4.928E-11 (cm^3)^1/(molecule^1 sec))
             5B        --> R05 + OH  (3.964E-24 sec^-1)
             R05 + OH  --> 5B        (2.464E-11 (cm^3)^1/(molecule^1 sec))
             2B        --> R06 + OH  (4.287E-62 sec^-1)
             R06 + OH  --> 2B        (1.232E-11 (cm^3)^1/(molecule^1 sec))
             3B        --> R07 + OH  (3.924E-64 sec^-1)
             R07 + OH  --> 3B        (1.232E-11 (cm^3)^1/(molecule^1 sec))
             4E        --> R08 + OH  (4.878E-38 sec^-1)
             R08 + OH  --> 4E        (2.464E-11 (cm^3)^1/(molecule^1 sec))
             3C        --> R09 + OH  (5.363E-63 sec^-1)
             R09 + OH  --> 3C        (1.232E-11 (cm^3)^1/(molecule^1 sec))
             3E        --> R10 + OH  (1.252E-63 sec^-1)
             R10 + OH  --> 3E        (1.232E-11 (cm^3)^1/(molecule^1 sec))
             2C        --> R11 + OH  (4.005E-58 sec^-1)
             R11 + OH  --> 2C        (1.232E-11 (cm^3)^1/(molecule^1 sec))
             3C        --> R12 + OH  (4.618E-61 sec^-1)
             R12 + OH  --> 3C        (1.232E-11 (cm^3)^1/(molecule^1 sec))
             3D        --> R13 + OH  (3.645E-64 sec^-1)
             R13 + OH  --> 3D        (1.232E-11 (cm^3)^1/(molecule^1 sec))
             3E        --> R14 + OH  (2.471E-61 sec^-1)
             R14 + OH  --> 3E        (1.232E-11 (cm^3)^1/(molecule^1 sec))
             5C + R1A  --> R15       (3.649E-26 (cm^3)^1/(molecule^1 sec))
             R15       --> 5C + R1A  (5.232E+13 sec^-1)
             1C        --> R1A + OH  (5.880E-42 sec^-1)
             R1A + OH  --> 1C        (2.464E-11 (cm^3)^1/(molecule^1 sec))
         
         Evolution of populations(s) with time:
         
              time (min) |  0.000E+00 |        inf 
              step       |          0 |          1 
             --------------------------------------
              1B         |   0.00E+00 |   0.00E+00 
              1C         |   0.00E+00 |   1.00E+00 
              1D         |   0.00E+00 |  -1.00E+00 
              2A         |   0.00E+00 |   0.00E+00 
              2B         |   0.00E+00 |   0.00E+00 
              2C         |   0.00E+00 |   0.00E+00 
              3A         |   0.00E+00 |   0.00E+00 
              3B         |   0.00E+00 |   0.00E+00 
              3C         |   0.00E+00 |   0.00E+00 
              3D         |   0.00E+00 |   0.00E+00 
              3E         |   0.00E+00 |   0.00E+00 
              4A         |   0.00E+00 |   0.00E+00 
              4B         |   0.00E+00 |   0.00E+00 
              4C         |   0.00E+00 |   0.00E+00 
              4D         |   0.00E+00 |   0.00E+00 
              4E         |   0.00E+00 |   0.00E+00 
              4F         |   0.00E+00 |   0.00E+00 
              5A         |   0.00E+00 |   0.00E+00 
              5B         |   0.00E+00 |   0.00E+00 
              5C         |   0.00E+00 |   0.00E+00 
              BPA        |   5.00E+05 |   5.00E+05 
              H2O        |   2.12E+13 |   2.12E+13 
              H4O2       |   2.12E+13 |   2.12E+13 
              H6O3       |   2.12E+13 |   2.12E+13 
              OH         |   0.00E+00 |   0.00E+00 
              R01        |   0.00E+00 |   0.00E+00 
              R02        |   0.00E+00 |   0.00E+00 
              R03        |   0.00E+00 |   0.00E+00 
              R04        |   0.00E+00 |   0.00E+00 
              R05        |   0.00E+00 |   0.00E+00 
              R06        |   0.00E+00 |   0.00E+00 
              R07        |   0.00E+00 |   0.00E+00 
              R08        |   0.00E+00 |   0.00E+00 
              R09        |   0.00E+00 |   0.00E+00 
              R10        |   0.00E+00 |   0.00E+00 
              R11        |   0.00E+00 |   0.00E+00 
              R12        |   0.00E+00 |   0.00E+00 
              R13        |   0.00E+00 |   0.00E+00 
              R14        |   0.00E+00 |   0.00E+00 
              R15        |   0.00E+00 |   0.00E+00 
              R1A        |   0.00E+00 |   0.00E+00 
         

     ------------------------
      Simulation time in min 
     ------------------------
     
          ---------------------
            T (K)  | sim. time 
          ---------------------
            298.15 |       inf 
          ---------------------
     
     
     ----------------------------
      Final ratios (pop(i)/POP0) 
     ----------------------------
     
          -----------------------------------------------------------
            T (K)  |      1B |      1C |      1D |      2A |      2B 
          -----------------------------------------------------------
            298.15 |   0.000 |   0.000 |  -0.000 |   0.000 |   0.000 
          -----------------------------------------------------------
     
          -----------------------------------------------------------
            T (K)  |      2C |      3A |      3B |      3C |      3D 
          -----------------------------------------------------------
            298.15 |   0.000 |   0.000 |   0.000 |   0.000 |   0.000 
          -----------------------------------------------------------
     
          -----------------------------------------------------------
            T (K)  |      3E |      4A |      4B |      4C |      4D 
          -----------------------------------------------------------
            298.15 |   0.000 |   0.000 |   0.000 |   0.000 |   0.000 
          -----------------------------------------------------------
     
          -----------------------------------------------------------
            T (K)  |      4E |      4F |      5A |      5B |      5C 
          -----------------------------------------------------------
            298.15 |   0.000 |   0.000 |   0.000 |   0.000 |   0.000 
          -----------------------------------------------------------
     
          -----------------------------------------------------------
            T (K)  |     BPA |     H2O |    H4O2 |    H6O3 |      OH 
          -----------------------------------------------------------
            298.15 |   1.000 | 4.2E+07 | 4.2E+07 | 4.2E+07 |   0.000 
          -----------------------------------------------------------
     
          -----------------------------------------------------------
            T (K)  |     R01 |     R02 |     R03 |     R04 |     R05 
          -----------------------------------------------------------
            298.15 |   0.000 |   0.000 |   0.000 |   0.000 |   0.000 
          -----------------------------------------------------------
     
          -----------------------------------------------------------
            T (K)  |     R06 |     R07 |     R08 |     R09 |     R10 
          -----------------------------------------------------------
            298.15 |   0.000 |   0.000 |   0.000 |   0.000 |   0.000 
          -----------------------------------------------------------
     
          -----------------------------------------------------------
            T (K)  |     R11 |     R12 |     R13 |     R14 |     R15 
          -----------------------------------------------------------
            298.15 |   0.000 |   0.000 |   0.000 |   0.000 |   0.000 
          -----------------------------------------------------------
     
          -------------------
            T (K)  |     R1A 
          -------------------
            298.15 |   0.000 
          -------------------
     
     
WARNING! THREE LINES ARE BEING COMMENTED! UNDO THIS!!
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:24:10 |
                                                            | Elapsed time:  5.5 msecs |
                                                            ----------------------------
