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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)   : 13:23:39
  Python interpreter version: 3.10.12
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   ------------------------
    Analysis of STRUC: R02 
   ------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.R02.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) = -807.49916700 hartree
          min(V1) = -807.20793442 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  182.75 |    245.12  |    1   |   C1  
          ------------------------------------------------------------------------
          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): -807.49916700 hartree
        | Total mass [root]     : 245.1178 amu
        | Total mass            : 245.1178 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    +1.36712946   -0.04388729   +1.05098259  [ 12.000 amu]
        |    C    +1.14556922   +0.70250856   -0.24696157  [ 12.000 amu]
        |    C    +2.04041099   +0.53519298   -1.26559606  [ 12.000 amu]
        |    C    +3.07826527   -0.40687173   -1.21477319  [ 12.000 amu]
        |    C    +3.18545533   -1.28563067   -0.10689932  [ 12.000 amu]
        |    C    +2.34556523   -1.16788744   +0.94521805  [ 12.000 amu]
        |    C    -0.10320123   +1.57102620   -0.36390855  [ 12.000 amu]
        |    C    -0.07154818   +2.70231178   +0.67654519  [ 12.000 amu]
        |    O    +4.16474287   -2.22678492   -0.20050542  [ 15.995 amu]
        |    C    -1.31937902   +0.65090098   -0.17881906  [ 12.000 amu]
        |    C    -1.43808201   -0.49000444   -0.96888902  [ 12.000 amu]
        |    C    -2.52059715   -1.34359173   -0.85752138  [ 12.000 amu]
        |    C    -3.52588860   -1.07096858   +0.06242341  [ 12.000 amu]
        |    C    -3.42707271   +0.05616491   +0.86198402  [ 12.000 amu]
        |    C    -2.33408931   +0.89974538   +0.73817724  [ 12.000 amu]
        |    O    -4.61295891   -1.87097554   +0.21987561  [ 15.995 amu]
        |    C    -0.22239837   +2.23309725   -1.74561764  [ 12.000 amu]
        |    O    +1.78934206   +0.84581068   +2.10507599  [ 15.995 amu]
        |    H    -4.56007635   -2.60893411   -0.38672507  [  1.008 amu]
        |    H    -2.58126604   -2.22572260   -1.48498409  [  1.008 amu]
        |    H    -0.65886710   -0.72828338   -1.68250490  [  1.008 amu]
        |    H    -2.28466450   +1.76571652   +1.38248243  [  1.008 amu]
        |    H    -4.20827658   +0.26270837   +1.58058592  [  1.008 amu]
        |    H    -1.14941076   +2.80462338   -1.78752846  [  1.008 amu]
        |    H    +0.60549683   +2.92082317   -1.92647681  [  1.008 amu]
        |    H    -0.24956509   +1.50171067   -2.55289573  [  1.008 amu]
        |    H    -0.06104339   +2.32968394   +1.69704141  [  1.008 amu]
        |    H    +0.83102779   +3.29720837   +0.53599776  [  1.008 amu]
        |    H    -0.93068010   +3.36168834   +0.54317077  [  1.008 amu]
        |    H    +1.94190437   +1.11463823   -2.17285525  [  1.008 amu]
        |    H    +3.77544226   -0.51253720   -2.03358739  [  1.008 amu]
        |    H    +2.42744733   -1.82317040   +1.80473695  [  1.008 amu]
        |    H    +0.40780941   -0.41951283   +1.41324260  [  1.008 amu]
        |    H    +4.17190780   -2.75751332   +0.59610681  [  1.008 amu]
        |    H    +2.66881475   +1.15240972   +1.87804587  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +4.940E+06  +1.236E+07  +1.394E+07  [ 8.513E+20]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |      21.05     38.69     50.25     93.03    117.68    165.18
        |     198.93    232.13    257.75    280.63    289.35    314.04
        |     325.43    332.13    341.97    349.37    371.37    374.44
        |     388.43    412.75    430.11    430.59    460.43    489.86
        |     497.38    550.05    567.88    572.22    631.79    647.11
        |     663.05    699.32    761.40    770.42    779.49    800.31
        |     833.54    839.67    860.41    867.98    923.80    954.27
        |     964.59    967.22    979.59   1000.35   1011.72   1034.27
        |    1042.41   1053.63   1108.18   1135.90   1140.73   1149.63
        |    1185.93   1197.83   1204.66   1219.47   1234.13   1253.72
        |    1267.88   1278.18   1315.68   1326.74   1335.87   1356.17
        |    1380.94   1409.15   1410.84   1425.02   1433.65   1441.71
        |    1482.69   1496.93   1501.66   1516.22   1523.54   1570.53
        |    1572.98   1647.10   1666.38   1694.34   3051.52   3058.57
        |    3073.76   3124.83   3129.72   3137.83   3171.44   3177.27
        |    3185.84   3199.52   3211.69   3213.79   3229.97   3232.07
        |    3883.87   3912.45   3918.33
        | Vibrational zero-point energies [kcal/mol]:
        |       0.03      0.06      0.07      0.13      0.17      0.24
        |       0.28      0.33      0.37      0.40      0.41      0.45
        |       0.47      0.47      0.49      0.50      0.53      0.54
        |       0.56      0.59      0.61      0.62      0.66      0.70
        |       0.71      0.79      0.81      0.82      0.90      0.93
        |       0.95      1.00      1.09      1.10      1.11      1.14
        |       1.19      1.20      1.23      1.24      1.32      1.36
        |       1.38      1.38      1.40      1.43      1.45      1.48
        |       1.49      1.51      1.58      1.62      1.63      1.64
        |       1.70      1.71      1.72      1.74      1.76      1.79
        |       1.81      1.83      1.88      1.90      1.91      1.94
        |       1.97      2.01      2.02      2.04      2.05      2.06
        |       2.12      2.14      2.15      2.17      2.18      2.25
        |       2.25      2.35      2.38      2.42      4.36      4.37
        |       4.39      4.47      4.47      4.49      4.53      4.54
        |       4.55      4.57      4.59      4.59      4.62      4.62
        |       5.55      5.59      5.60
        | Vibrational zero-point energy:    +0.29123258 hartree  = 
        |                                       +182.75 kcal/mol = 
        |                                         +7.92 eV       = 
        |                                     +63918.16 cm^-1 
        | V0 + zero-point energy (V1)  :  -807.20793442 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 |  4.244E+06 | 4.641E-129 |  4.208E+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 | 2.167E-119 |  1.965E+15 |  1.463E-94 |  1.326E+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 |  -807.29516352 |  -807.25301816 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.R02.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:39 |
                                                            | Elapsed time: 28.6 msecs |
                                                            ----------------------------
