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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_5A_3B 
   -----------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_5A_3B.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) = -806.84359350 hartree
          min(V1) = -806.56705222 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  |  173.53 |    244.11  |    1   |   C1  |  -1408.39  
          -------------------------------------------------------------------------------------
          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(16)O(3)
        | Number of atoms       : 34
        | Number of electrons   : 130
        | Vibrational DOFs      : 96
        | Charge                : 0
        | Multiplicity          : 1
        | Electronic energy (V0): -806.84359350 hartree
        | Total mass [root]     : 244.1099 amu
        | Total mass            : 244.1099 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    +1.54330858   +0.61917089   -0.02840269  [ 12.000 amu]
        |    C    +2.63953268   +0.80483126   +0.80024401  [ 12.000 amu]
        |    C    +3.75846714   -0.01529731   +0.71859384  [ 12.000 amu]
        |    C    +3.79826013   -1.04611248   -0.20554266  [ 12.000 amu]
        |    C    +2.70879142   -1.25180436   -1.04504096  [ 12.000 amu]
        |    C    +1.60606483   -0.42885474   -0.94881729  [ 12.000 amu]
        |    H    +2.64477072   +1.59807320   +1.53430973  [  1.008 amu]
        |    H    +4.59924163   +0.15400506   +1.38170165  [  1.008 amu]
        |    O    +4.86007946   -1.88243574   -0.33437468  [ 15.995 amu]
        |    H    +2.74091891   -2.06105026   -1.76145372  [  1.008 amu]
        |    H    +0.76169651   -0.61349796   -1.60171084  [  1.008 amu]
        |    C    +0.30475714   +1.51891269   -0.00015361  [ 12.000 amu]
        |    C    -0.94554251   +0.64325876   +0.12785983  [ 12.000 amu]
        |    C    +0.31375224   +2.49173077   +1.18869717  [ 12.000 amu]
        |    C    +0.29684649   +2.35553345   -1.28784553  [ 12.000 amu]
        |    C    -0.99355141   -0.31853026   +1.15813592  [ 12.000 amu]
        |    C    -2.07466381   -1.14587344   +1.37046218  [ 12.000 amu]
        |    C    -3.17658987   -1.02777645   +0.53534828  [ 12.000 amu]
        |    C    -3.22279033   -0.00307011   -0.46718696  [ 12.000 amu]
        |    C    -2.03347016   +0.76257415   -0.69936078  [ 12.000 amu]
        |    H    -0.12787756   -0.42835010   +1.79956046  [  1.008 amu]
        |    H    -2.05991043   -1.90464321   +2.14027060  [  1.008 amu]
        |    O    -4.23541546   -1.81289308   +0.59048550  [ 15.995 amu]
        |    H    -3.99840302   +0.76076261   -0.05636249  [  1.008 amu]
        |    H    -2.06685568   +1.47094751   -1.51470534  [  1.008 amu]
        |    H    +0.37830292   +1.96901936   +2.14335326  [  1.008 amu]
        |    H    +1.14837765   +3.19071579   +1.12100714  [  1.008 amu]
        |    H    -0.60839019   +3.07300414   +1.18778613  [  1.008 amu]
        |    H    +0.22145151   +1.73015988   -2.17733199  [  1.008 amu]
        |    H    -0.52795728   +3.06973463   -1.29500000  [  1.008 amu]
        |    H    +1.22712205   +2.91897491   -1.35570496  [  1.008 amu]
        |    H    +5.54071575   -1.64001952   +0.29294714  [  1.008 amu]
        |    O    -4.33878408   -0.01692975   -1.27460057  [ 15.995 amu]
        |    H    -4.78408028   -1.50709255   -0.16500054  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +4.067E+06  +1.449E+07  +1.603E+07  [ 9.447E+20]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |   -1408.39     32.63     40.87     51.65    104.16    161.88
        |     188.68    216.26    232.03    264.43    277.94    291.64
        |     309.55    337.73    343.01    350.56    355.01    391.34
        |     422.30    429.36    442.40    458.36    493.00    518.57
        |     550.27    585.03    613.04    640.09    656.31    663.19
        |     668.87    755.83    760.06    769.68    818.92    836.35
        |     844.88    861.49    870.03    872.93    912.52    935.79
        |     955.20    960.88    972.07   1005.68   1009.99   1034.80
        |    1042.14   1106.80   1135.78   1140.12   1155.24   1184.25
        |    1203.42   1207.47   1213.24   1250.24   1278.76   1299.06
        |    1305.80   1316.98   1338.78   1371.97   1377.55   1408.83
        |    1423.82   1433.13   1437.67   1481.28   1494.05   1504.74
        |    1518.57   1519.81   1549.92   1572.22   1632.02   1665.03
        |    1675.76   1694.55   2660.95   3051.22   3054.94   3127.97
        |    3130.44   3134.61   3138.94   3181.59   3193.06   3199.02
        |    3222.54   3224.76   3225.60   3235.44   3482.88   3917.36
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.05      0.06      0.07      0.15      0.23
        |       0.27      0.31      0.33      0.38      0.40      0.42
        |       0.44      0.48      0.49      0.50      0.51      0.56
        |       0.60      0.61      0.63      0.66      0.70      0.74
        |       0.79      0.84      0.88      0.92      0.94      0.95
        |       0.96      1.08      1.09      1.10      1.17      1.20
        |       1.21      1.23      1.24      1.25      1.30      1.34
        |       1.37      1.37      1.39      1.44      1.44      1.48
        |       1.49      1.58      1.62      1.63      1.65      1.69
        |       1.72      1.73      1.73      1.79      1.83      1.86
        |       1.87      1.88      1.91      1.96      1.97      2.01
        |       2.04      2.05      2.06      2.12      2.14      2.15
        |       2.17      2.17      2.22      2.25      2.33      2.38
        |       2.40      2.42      3.80      4.36      4.37      4.47
        |       4.48      4.48      4.49      4.55      4.56      4.57
        |       4.61      4.61      4.61      4.63      4.98      5.60
        | Vibrational zero-point energy:    +0.27654128 hartree  = 
        |                                       +173.53 kcal/mol = 
        |                                         +7.53 eV       = 
        |                                     +60693.80 cm^-1 
        | V0 + zero-point energy (V1)  :  -806.56705222 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  5.468E+02 |   3.690E+27 |  4.470E+06 | 6.710E-123 |  1.063E+05 |  1.000E+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 | 1.640E-113 |  2.599E+14 |  1.107E-88 |  1.754E+39 
        | ---------------------------------------------------------------
        |            |          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 |  -806.65237143 |  -806.61022607 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.TS_5A_3B.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:40 |
                                                            | Elapsed time: 27.5 msecs |
                                                            ----------------------------
