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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)   : 13:23:40
  Python interpreter version: 3.10.12
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   -------------------------------
    Analysis of STRUC: TS_BPA_R04 
   -------------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_BPA_R04.slevel.txt
   
       Number of conformers: 1
       
          V0 = electronic energy
          V1 = electronic energy + zero-point energy (ZPE)
       
          ZPE is calculated using scaled frequencies
          Frequency scale factor: 1.00000
       
          min(V0) = -807.46930790 hartree
          min(V1) = -807.18150641 hartree
       
          Relative energies (in kcal/mol):
          -------------------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  | imag.freq. 
          -------------------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  180.60 |    245.12  |    1   |   C1  |   -311.32  
          -------------------------------------------------------------------------------------
          weight: equals 2 if the structure has a conformational enantiomer,
                  equals 1 otherwise
          PGS   : point group of symmetry
       
       ------------------
       Conformation: 001
       ------------------
        | Molecular formula     : C(15)H(17)O(3)
        | Number of atoms       : 35
        | Number of electrons   : 131
        | Vibrational DOFs      : 99
        | Charge                : 0
        | Multiplicity          : 2
        | Electronic energy (V0): -807.46930790 hartree
        | Total mass [root]     : 245.1178 amu
        | Total mass            : 245.1178 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    -0.92559845   +0.61600527   +0.17496424  [ 12.000 amu]
        |    C    -1.92744349   +0.77435348   +1.13485234  [ 12.000 amu]
        |    C    -3.05758028   -0.01322154   +1.13278062  [ 12.000 amu]
        |    C    -3.25074925   -0.97991626   +0.12790725  [ 12.000 amu]
        |    C    -2.20663583   -1.18882303   -0.80701669  [ 12.000 amu]
        |    C    -1.09136119   -0.38842933   -0.78771480  [ 12.000 amu]
        |    H    -1.82607099   +1.52302460   +1.90689236  [  1.008 amu]
        |    H    -3.82915904   +0.10430306   +1.88000698  [  1.008 amu]
        |    O    -4.23347844   -1.89051025   +0.31541478  [ 15.995 amu]
        |    H    -2.31528465   -1.97627793   -1.54049386  [  1.008 amu]
        |    H    -0.30913295   -0.55686399   -1.51676536  [  1.008 amu]
        |    C    +0.31871717   +1.50260314   +0.11507854  [ 12.000 amu]
        |    C    +1.56325656   +0.61612015   +0.02026925  [ 12.000 amu]
        |    C    +0.16264279   +2.42557898   -1.10430148  [ 12.000 amu]
        |    C    +0.46697572   +2.39321758   +1.35790729  [ 12.000 amu]
        |    C    +2.54222442   +0.77611283   -0.94820797  [ 12.000 amu]
        |    C    +3.67366590   -0.03050303   -0.97627091  [ 12.000 amu]
        |    C    +3.84422796   -1.02113117   -0.02354156  [ 12.000 amu]
        |    C    +2.87310076   -1.20052554   +0.95559779  [ 12.000 amu]
        |    C    +1.75631353   -0.39128053   +0.96738736  [ 12.000 amu]
        |    H    +2.44190187   +1.53744724   -1.70881784  [  1.008 amu]
        |    H    +4.42105435   +0.11732286   -1.74753956  [  1.008 amu]
        |    O    +4.92542107   -1.84248909   +0.00276209  [ 15.995 amu]
        |    H    +3.00660221   -1.97913615   +1.69389856  [  1.008 amu]
        |    H    +1.00335489   -0.55581378   +1.72861359  [  1.008 amu]
        |    H    +0.98773897   +3.13634579   -1.16808616  [  1.008 amu]
        |    H    +0.11699466   +1.86220004   -2.03633059  [  1.008 amu]
        |    H    -0.76174537   +2.99602401   -1.01156376  [  1.008 amu]
        |    H    +1.39431576   +2.96073933   +1.28326255  [  1.008 amu]
        |    H    -0.35548475   +3.10529038   +1.43991081  [  1.008 amu]
        |    H    +0.51004919   +1.80579468   +2.27498197  [  1.008 amu]
        |    H    +5.51638063   -1.62173535   -0.71666385  [  1.008 amu]
        |    H    -4.63236025   -2.07868625   -0.53675554  [  1.008 amu]
        |    O    -4.35334574   +0.11404937   -1.23608612  [ 15.995 amu]
        |    H    -3.71932713   +0.73588692   -1.60814278  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +4.072E+06  +1.469E+07  +1.620E+07  [ 9.695E+20]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |    -311.32     31.99     40.80     48.91     85.81    108.41
        |     124.69    153.75    191.73    217.59    241.08    261.50
        |     280.04    299.60    320.05    344.22    345.63    354.27
        |     365.56    386.98    417.23    425.05    430.17    437.97
        |     459.66    498.24    533.92    551.99    578.04    647.92
        |     654.32    663.73    723.02    738.91    762.78    782.55
        |     827.26    837.85    838.77    849.98    864.16    871.84
        |     947.76    960.18    972.78    985.67    999.72   1006.92
        |    1027.83   1035.29   1043.65   1117.55   1139.81   1146.70
        |    1152.71   1182.73   1203.47   1207.97   1211.84   1225.04
        |    1273.41   1279.89   1309.09   1320.23   1325.58   1341.06
        |    1378.78   1381.87   1408.91   1430.26   1471.67   1483.66
        |    1496.88   1505.18   1519.31   1521.88   1541.54   1576.52
        |    1594.66   1648.62   1666.82   1696.31   3050.97   3054.81
        |    3127.16   3131.04   3135.76   3138.60   3181.17   3192.87
        |    3198.52   3218.61   3221.83   3221.89   3223.77   3237.35
        |    3858.49   3882.30   3917.36
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.05      0.06      0.07      0.12      0.15
        |       0.18      0.22      0.27      0.31      0.34      0.37
        |       0.40      0.43      0.46      0.49      0.49      0.51
        |       0.52      0.55      0.60      0.61      0.61      0.63
        |       0.66      0.71      0.76      0.79      0.83      0.93
        |       0.94      0.95      1.03      1.06      1.09      1.12
        |       1.18      1.20      1.20      1.22      1.24      1.25
        |       1.35      1.37      1.39      1.41      1.43      1.44
        |       1.47      1.48      1.49      1.60      1.63      1.64
        |       1.65      1.69      1.72      1.73      1.73      1.75
        |       1.82      1.83      1.87      1.89      1.90      1.92
        |       1.97      1.98      2.01      2.04      2.10      2.12
        |       2.14      2.15      2.17      2.18      2.20      2.25
        |       2.28      2.36      2.38      2.42      4.36      4.37
        |       4.47      4.48      4.48      4.49      4.55      4.56
        |       4.57      4.60      4.61      4.61      4.61      4.63
        |       5.52      5.55      5.60
        | Vibrational zero-point energy:    +0.28780149 hartree  = 
        |                                       +180.60 kcal/mol = 
        |                                         +7.83 eV       = 
        |                                     +63165.12 cm^-1 
        | V0 + zero-point energy (V1)  :  -807.18150641 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  5.502E+02 |   3.713E+27 |  4.529E+06 | 3.071E-127 |  7.353E+05 |  2.000E+00 
        | ------------------------------------------------------------------------------------------
        |   Qtr : translational pfn per volume unit
        |   Qrot: rotational pfn (rigid-rotor); includes rotational symmetry number
        |   Qvib: vibrational pfn (harmonic-oscillator) relative to V0 and to V1
        |   Qel : electronic pfn
        | 
        | ---------------------------------------------------------------
        |    T (K)   | Qtot [V0]  | Qtot [V1]  | Qtot [V0]  | Qtot [V1]  
        | ---------------------------------------------------------------
        |     298.15 | 1.530E-117 |  3.664E+15 |  1.033E-92 |  2.473E+40 
        | ---------------------------------------------------------------
        |            |          in au          |        in cm^-3         
        | ---------------------------------------------------------------
        |   Qtot: total pfn per unit volume
        |         * [V0] --> from the bottom of the potential (V0)
        |         * [V1] --> from the zero-point energy (V1)
        |         * includes rotational symmetry number
        |   
        | 
        | Gibbs free energy (hartree):
        | -------------------------------------------
        |   T (K)  |   v = 1 cm^3   |   v = kbT/p0   
        | -------------------------------------------
        |   298.15 |  -807.26932394 |  -807.22717858 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.TS_BPA_R04.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:40 |
                                                            | Elapsed time: 28.7 msecs |
                                                            ----------------------------
