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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: 5C 
   -----------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.5C.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) = -381.46762020 hartree
          min(V1) = -381.38167734 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |   53.93 |    108.02  |    1   |  D2h  
          ------------------------------------------------------------------------
          weight: equals 2 if the structure has a conformational enantiomer,
                  equals 1 otherwise
          PGS   : point group of symmetry
       
       ------------------
       Conformation: 001
       ------------------
        | Molecular formula     : C(6)H(4)O(2)
        | Number of atoms       : 12
        | Number of electrons   : 56
        | Vibrational DOFs      : 30
        | Charge                : 0
        | Multiplicity          : 1
        | Electronic energy (V0): -381.46762020 hartree
        | Total mass [root]     : 108.0211 amu
        | Total mass            : 108.0211 amu
        | Point group symmetry  : D2h
        | Rotational sym num    : 4
        | Cartesian coordinates (Angstrom):
        |    C    -0.76493743   -1.20948602   +0.00058455  [ 12.000 amu]
        |    C    +0.71871684   -1.24498860   +0.00120285  [ 12.000 amu]
        |    C    +1.42991182   +0.05756807   +0.00047701  [ 12.000 amu]
        |    C    +0.76493204   +1.20948100   -0.00046713  [ 12.000 amu]
        |    C    -0.71871118   +1.24499287   -0.00106740  [ 12.000 amu]
        |    C    -1.42991997   -0.05757034   -0.00034563  [ 12.000 amu]
        |    H    -1.26235714   -2.17082100   +0.00101667  [  1.008 amu]
        |    H    +2.51115811   +0.00758743   +0.00083817  [  1.008 amu]
        |    H    +1.26236675   +2.17080815   -0.00087608  [  1.008 amu]
        |    H    -2.51116547   -0.00757301   -0.00066065  [  1.008 amu]
        |    O    -1.32343231   +2.29251871   -0.00212439  [ 15.995 amu]
        |    O    +1.32343809   -2.29251654   +0.00181605  [ 15.995 amu]
        | Moments and product of inertia (au):
        |         +6.263E+05  +1.961E+06  +2.587E+06  [ 3.178E+18]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |      87.79    222.50    343.01    419.70    457.03    458.83
        |     518.97    607.17    759.00    766.39    775.70    818.84
        |     924.94    956.77   1039.19   1043.42   1095.92   1177.10
        |    1244.99   1330.69   1395.03   1411.15   1692.38   1721.20
        |    1796.43   1802.29   3205.19   3205.29   3222.67   3224.98
        | Vibrational zero-point energies [kcal/mol]:
        |       0.13      0.32      0.49      0.60      0.65      0.66
        |       0.74      0.87      1.09      1.10      1.11      1.17
        |       1.32      1.37      1.49      1.49      1.57      1.68
        |       1.78      1.90      1.99      2.02      2.42      2.46
        |       2.57      2.58      4.58      4.58      4.61      4.61
        | Vibrational zero-point energy:    +0.08594286 hartree  = 
        |                                        +53.93 kcal/mol = 
        |                                         +2.34 eV       = 
        |                                     +18862.28 cm^-1 
        | V0 + zero-point energy (V1)  :  -381.38167734 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  1.610E+02 |   1.086E+27 |  6.482E+04 |  3.096E-39 |  1.051E+01 |  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 |  3.230E-32 |  1.097E+08 |  2.180E-07 |  7.401E+32 
        | ---------------------------------------------------------------
        |            |          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 |  -381.45313737 |  -381.41099201 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.5C.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:39 |
                                                            | Elapsed time:  5.0 msecs |
                                                            ----------------------------
