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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: OH 
   -----------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.OH.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) = -75.74278800 hartree
          min(V1) = -75.73414616 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |    5.42 |     17.00  |    1   | Cinfv 
          ------------------------------------------------------------------------
          weight: equals 2 if the structure has a conformational enantiomer,
                  equals 1 otherwise
          PGS   : point group of symmetry
       
       ------------------
       Conformation: 001
       ------------------
        | Molecular formula     : HO
        | Number of atoms       : 2
        | Number of electrons   : 9
        | Vibrational DOFs      : 1
        | Charge                : 0
        | Multiplicity          : 2
        | Electronic energy (V0): -75.74278800 hartree
        | Total mass [root]     : 17.0027 amu
        | Total mass            : 17.0027 amu
        | Point group symmetry  : Cinfv
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    O    +0.05743468   -0.00000000   +0.00000000  [ 15.995 amu]
        |    H    -0.91152979   +0.00000000   +0.00000000  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +5.795E+03
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |    3793.33
        | Vibrational zero-point energies [kcal/mol]:
        |       5.42
        | Vibrational zero-point energy:    +0.00864184 hartree  = 
        |                                         +5.42 kcal/mol = 
        |                                         +0.24 eV       = 
        |                                      +1896.66 cm^-1 
        | V0 + zero-point energy (V1)  :   -75.73414616 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  1.005E+01 |   6.783E+25 |  1.094E+01 |  1.059E-04 |  1.000E+00 |  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 |  2.330E-02 |  2.200E+02 |  1.573E+23 |  1.484E+27 
        | ---------------------------------------------------------------
        |            |          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 |   -75.79321901 |   -75.75107365 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.OH.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:39 |
                                                            | Elapsed time:  1.3 msecs |
                                                            ----------------------------
