 -------------------------------------------------------------
  Program version: Pilgrim vv2023.1a (2023-Jun-23)
 -------------------------------------------------------------
                                                            
          A Thermal Rate Constant Calculator and            
              Kinetic Monte Carlo Simulator                 
                                                            
 -------------------------------------------------------------
  Current date (YY-MM-DD)   : 2025-07-22
  Current time (HH:MM:SS)   : 13:23:42
  Python interpreter version: 3.10.12
 -------------------------------------------------------------


   -----------------------
    Analysis of STRUC: 1D 
   -----------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.1D.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       |     -424.20432070 |     -424.21218820 *
             ---------------------------------------------------
              * 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) = -424.21218820 hartree
          min(V1) = -424.04491892 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  104.96 |    134.07  |    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(9)H(10)O
        | Number of atoms       : 20
        | Number of electrons   : 72
        | Vibrational DOFs      : 54
        | Charge                : 0
        | Multiplicity          : 1
        | Electronic energy (V0): -424.21218820 hartree
        | Total mass [root]     : 134.0732 amu
        | Total mass            : 134.0732 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    -1.37471624   -1.22025625   +0.24716518  [ 12.000 amu]
        |    C    +0.00496137   -1.20058604   +0.20710839  [ 12.000 amu]
        |    C    +0.71875840   -0.02290712   -0.02810962  [ 12.000 amu]
        |    C    -0.01838239   +1.14667697   -0.19522288  [ 12.000 amu]
        |    C    -1.40361445   +1.14282549   -0.16175628  [ 12.000 amu]
        |    C    -2.08886265   -0.04366034   +0.05663755  [ 12.000 amu]
        |    C    +2.20122707   -0.01699756   -0.09072416  [ 12.000 amu]
        |    C    +2.88999253   -1.07326753   -0.51707755  [ 12.000 amu]
        |    O    -3.44373008   -0.11198875   +0.10588445  [ 15.995 amu]
        |    C    +2.90607135   +1.24117153   +0.33725320  [ 12.000 amu]
        |    H    -3.81616399   +0.75872593   -0.03100456  [  1.008 amu]
        |    H    -1.95014915   +2.06803441   -0.30512913  [  1.008 amu]
        |    H    +0.48810567   +2.08619076   -0.36949483  [  1.008 amu]
        |    H    +0.54462152   -2.12112370   +0.38535983  [  1.008 amu]
        |    H    -1.91392981   -2.13782549   +0.43829138  [  1.008 amu]
        |    H    +2.56159255   +1.56996327   +1.31925544  [  1.008 amu]
        |    H    +3.98296379   +1.08837541   +0.37693137  [  1.008 amu]
        |    H    +2.71484629   +2.05882649   -0.36117110  [  1.008 amu]
        |    H    +2.40285429   -1.97011803   -0.87561205  [  1.008 amu]
        |    H    +3.97187136   -1.06407568   -0.53465924  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +9.126E+05  +4.165E+06  +4.947E+06  [ 1.880E+19]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |      48.11    104.04    197.61    220.58    276.05    343.47
        |     355.75    407.23    429.65    467.03    510.72    520.60
        |     568.26    662.02    705.97    713.04    777.45    835.83
        |     859.82    872.86    940.65    952.91    970.49   1002.48
        |    1030.80   1039.42   1075.21   1143.93   1154.14   1201.56
        |    1212.99   1316.50   1320.23   1346.99   1372.26   1420.58
        |    1453.10   1483.81   1490.98   1505.49   1572.03   1658.76
        |    1692.07   1723.92   3049.67   3109.49   3145.20   3164.75
        |    3181.21   3205.88   3216.63   3224.20   3250.25   3918.10
        | Vibrational zero-point energies [kcal/mol]:
        |       0.07      0.15      0.28      0.32      0.39      0.49
        |       0.51      0.58      0.61      0.67      0.73      0.74
        |       0.81      0.95      1.01      1.02      1.11      1.19
        |       1.23      1.25      1.34      1.36      1.39      1.43
        |       1.47      1.49      1.54      1.64      1.65      1.72
        |       1.73      1.88      1.89      1.93      1.96      2.03
        |       2.08      2.12      2.13      2.15      2.25      2.37
        |       2.42      2.46      4.36      4.45      4.50      4.52
        |       4.55      4.58      4.60      4.61      4.65      5.60
        | Vibrational zero-point energy:    +0.16726928 hartree  = 
        |                                       +104.96 kcal/mol = 
        |                                         +4.55 eV       = 
        |                                     +36711.36 cm^-1 
        | V0 + zero-point energy (V1)  :  -424.04491892 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  2.226E+02 |   1.502E+27 |  6.307E+05 |  1.761E-75 |  1.528E+02 |  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 |  2.472E-67 |  2.145E+10 |  1.668E-42 |  1.447E+35 
        | ---------------------------------------------------------------
        |            |          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 |  -424.12136045 |  -424.07921509 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:42 |
                                                            | Elapsed time:  8.9 msecs |
                                                            ----------------------------
