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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)   : 13:23:43
  Python interpreter version: 3.10.12
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   -------------------------------
    Analysis of STRUC: TS_BPA_R05 
   -------------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_BPA_R05.dlevel.txt
   
       keyword --dlevel activated: applying High-Level energies to this STRUC
   
           * Low-level (LL) and high-level (HL) energies (in hartree):
   
             ---------------------------------------------------
              conformer |     LL energy     |     HL energy     
             ---------------------------------------------------
              001       |     -807.47012340 |     -807.49624380 *
             ---------------------------------------------------
              * conformer for which the HL energy was found
   
       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) = -807.49624380 hartree
          min(V1) = -807.21118609 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  |  178.88 |    245.12  |    1   |   C1  |   -776.39  
          -------------------------------------------------------------------------------------
          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): -807.49624380 hartree
        | Total mass [root]     : 245.1178 amu
        | Total mass            : 245.1178 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    -0.90467230   +0.07618322   -1.16912399  [ 12.000 amu]
        |    C    -0.74315047   +0.91436653   -0.06203756  [ 12.000 amu]
        |    C    -1.83969983   +1.09774691   +0.77335721  [ 12.000 amu]
        |    C    -3.05558763   +0.48572039   +0.51840718  [ 12.000 amu]
        |    C    -3.19705795   -0.34084948   -0.59361344  [ 12.000 amu]
        |    C    -2.10074631   -0.55251162   -1.43291001  [ 12.000 amu]
        |    C    +0.60247082   +1.60846471   +0.15834930  [ 12.000 amu]
        |    C    +0.74937127   +2.68391823   -0.92966023  [ 12.000 amu]
        |    O    -4.35722619   -0.92837406   -0.91409696  [ 15.995 amu]
        |    C    +1.72260051   +0.56609304   +0.10272020  [ 12.000 amu]
        |    C    +2.85102644   +0.70039527   -0.69153394  [ 12.000 amu]
        |    C    +3.86191363   -0.25346181   -0.68410283  [ 12.000 amu]
        |    C    +3.75783109   -1.36950739   +0.12910151  [ 12.000 amu]
        |    C    +2.63337705   -1.52569293   +0.93209843  [ 12.000 amu]
        |    C    +1.63933345   -0.56964517   +0.91051309  [ 12.000 amu]
        |    O    +4.70995899   -2.33730652   +0.18098623  [ 15.995 amu]
        |    C    +0.68253688   +2.31158311   +1.52185200  [ 12.000 amu]
        |    O    -5.48313788   -1.74438031   +1.03714737  [ 15.995 amu]
        |    H    +2.96627711   +1.55692205   -1.34055459  [  1.008 amu]
        |    H    +4.73106521   -0.12151529   -1.31862641  [  1.008 amu]
        |    H    +2.55216879   -2.40176337   +1.56071398  [  1.008 amu]
        |    H    +0.76330160   -0.71623318   +1.53054849  [  1.008 amu]
        |    H    -1.75898946   +1.72692941   +1.64809924  [  1.008 amu]
        |    H    -3.89356586   +0.62991151   +1.18755158  [  1.008 amu]
        |    H    -2.21440078   -1.20859634   -2.28491658  [  1.008 amu]
        |    H    -0.06137684   -0.10255430   -1.82440900  [  1.008 amu]
        |    H    -0.04541823   +3.12083283   +1.59689059  [  1.008 amu]
        |    H    +0.51604690   +1.61770132   +2.34584122  [  1.008 amu]
        |    H    +1.67578075   +2.74275666   +1.64587568  [  1.008 amu]
        |    H    -0.09774762   +3.36796213   -0.87922188  [  1.008 amu]
        |    H    +1.65989685   +3.26792762   -0.78739639  [  1.008 amu]
        |    H    +0.76807504   +2.24959712   -1.92922216  [  1.008 amu]
        |    H    -4.98798001   -0.97984555   -0.13555150  [  1.008 amu]
        |    H    +5.42642511   -2.11652961   -0.41348346  [  1.008 amu]
        |    H    -5.87041141   -2.57040974   +0.72344650  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +4.537E+06  +1.595E+07  +1.795E+07  [ 1.299E+21]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |    -776.39     23.76     38.48     48.88     60.70     73.79
        |     110.16    151.81    171.53    196.46    234.10    273.42
        |     283.04    302.44    317.19    343.45    345.44    348.59
        |     361.22    396.00    420.69    424.66    429.26    438.08
        |     483.52    504.88    550.24    570.00    578.49    616.27
        |     658.82    663.29    666.12    758.19    772.56    784.64
        |     835.22    842.33    860.13    867.46    871.35    876.18
        |     947.50    959.97    970.48    986.55   1005.01   1008.39
        |    1033.90   1038.29   1043.22   1120.16   1138.63   1145.13
        |    1152.68   1183.03   1202.58   1209.50   1218.21   1263.28
        |    1272.60   1283.37   1316.98   1323.25   1335.99   1339.34
        |    1375.73   1392.60   1409.48   1430.45   1481.08   1481.89
        |    1495.38   1504.96   1518.52   1519.85   1556.36   1573.04
        |    1633.22   1662.82   1665.93   1694.79   2612.02   3050.72
        |    3054.36   3127.04   3130.05   3136.54   3137.70   3180.11
        |    3192.29   3196.64   3208.84   3221.14   3223.25   3225.24
        |    3227.46   3837.92   3917.55
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.03      0.06      0.07      0.09      0.11
        |       0.16      0.22      0.25      0.28      0.33      0.39
        |       0.40      0.43      0.45      0.49      0.49      0.50
        |       0.52      0.57      0.60      0.61      0.61      0.63
        |       0.69      0.72      0.79      0.81      0.83      0.88
        |       0.94      0.95      0.95      1.08      1.10      1.12
        |       1.19      1.20      1.23      1.24      1.25      1.25
        |       1.35      1.37      1.39      1.41      1.44      1.44
        |       1.48      1.48      1.49      1.60      1.63      1.64
        |       1.65      1.69      1.72      1.73      1.74      1.81
        |       1.82      1.83      1.88      1.89      1.91      1.91
        |       1.97      1.99      2.01      2.04      2.12      2.12
        |       2.14      2.15      2.17      2.17      2.22      2.25
        |       2.33      2.38      2.38      2.42      3.73      4.36
        |       4.37      4.47      4.47      4.48      4.49      4.55
        |       4.56      4.57      4.59      4.60      4.61      4.61
        |       4.61      5.49      5.60
        | Vibrational zero-point energy:    +0.28505771 hartree  = 
        |                                       +178.88 kcal/mol = 
        |                                         +7.76 eV       = 
        |                                     +62562.94 cm^-1 
        | V0 + zero-point energy (V1)  :  -807.21118609 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 |  5.243E+06 | 1.732E-125 |  2.268E+06 |  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 | 9.990E-116 |  1.308E+16 |  6.742E-91 |  8.830E+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 |  -807.30020537 |  -807.25806001 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:43 |
                                                            | Elapsed time: 24.6 msecs |
                                                            ----------------------------
