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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: R03 
   ------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.R03.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) = -807.50690110 hartree
          min(V1) = -807.21550345 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  182.85 |    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): -807.50690110 hartree
        | Total mass [root]     : 245.1178 amu
        | Total mass            : 245.1178 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    O    -4.96486605   -1.72932388   -0.42719746  [ 15.995 amu]
        |    C    -3.87025710   -0.94499185   -0.24508242  [ 12.000 amu]
        |    C    -3.77077654   -0.01707675   +0.77815731  [ 12.000 amu]
        |    C    -2.62210484   +0.75388466   +0.91048886  [ 12.000 amu]
        |    C    -1.55516172   +0.62026929   +0.03503924  [ 12.000 amu]
        |    C    -1.67803461   -0.32453409   -0.98509143  [ 12.000 amu]
        |    C    -2.81096558   -1.09776054   -1.13258991  [ 12.000 amu]
        |    C    -0.28651238   +1.47343529   +0.11684786  [ 12.000 amu]
        |    C    -0.30019135   +2.45404572   -1.06418850  [ 12.000 amu]
        |    C    -0.22037679   +2.30295799   +1.40817993  [ 12.000 amu]
        |    C    +0.93311206   +0.54719015   +0.09898354  [ 12.000 amu]
        |    C    +0.98882099   -0.49059718   +1.07666404  [ 12.000 amu]
        |    C    +2.10929775   -1.31912422   +1.19496296  [ 12.000 amu]
        |    C    +3.16072776   -1.17827808   +0.34122802  [ 12.000 amu]
        |    C    +3.14947024   -0.20335518   -0.79353907  [ 12.000 amu]
        |    C    +1.95474299   +0.68908448   -0.77908996  [ 12.000 amu]
        |    O    +4.26760051   -1.93633178   +0.45913102  [ 15.995 amu]
        |    H    -5.61734638   -1.53216025   +0.24423193  [  1.008 amu]
        |    H    -4.58756422   +0.10885849   +1.47994585  [  1.008 amu]
        |    H    -2.57880647   +1.46585992   +1.72255159  [  1.008 amu]
        |    H    -0.85618641   -0.46628238   -1.67632265  [  1.008 amu]
        |    H    -2.88946939   -1.82849204   -1.92578253  [  1.008 amu]
        |    H    -1.20511293   +3.05996612   -1.01812946  [  1.008 amu]
        |    H    +0.55782889   +3.12725230   -1.03178179  [  1.008 amu]
        |    H    -0.29693151   +1.93417047   -2.02197323  [  1.008 amu]
        |    H    -0.27137260   +1.67881647   +2.30007943  [  1.008 amu]
        |    H    +0.72183847   +2.85045182   +1.43655318  [  1.008 amu]
        |    H    -1.03109023   +3.03167709   +1.44998146  [  1.008 amu]
        |    H    +0.15613569   -0.62696990   +1.75222088  [  1.008 amu]
        |    H    +2.16322246   -2.06510344   +1.97667358  [  1.008 amu]
        |    H    +3.18110337   -0.77093839   -1.73478693  [  1.008 amu]
        |    H    +1.94471715   +1.45106123   -1.54563706  [  1.008 amu]
        |    H    +4.95871031   -1.52750527   -0.07122362  [  1.008 amu]
        |    O    +4.39254782   +0.51990065   -0.83000236  [ 15.995 amu]
        |    H    +4.37312028   +1.15716052   -0.11278406  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +3.984E+06  +1.478E+07  +1.632E+07  [ 9.612E+20]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |      35.30     38.55     46.50     88.60    125.49    159.93
        |     188.26    222.07    257.95    272.41    285.20    310.06
        |     331.96    342.49    344.76    352.58    374.59    388.81
        |     421.36    428.92    430.73    439.96    477.21    515.72
        |     527.59    537.48    579.10    593.59    636.43    654.59
        |     663.59    681.12    760.32    775.44    785.89    806.55
        |     835.88    846.96    861.48    870.49    925.51    937.46
        |     951.19    961.64    970.82   1005.52   1030.75   1038.51
        |    1041.78   1083.58   1103.95   1136.36   1139.43   1155.01
        |    1185.95   1203.27   1209.69   1230.20   1234.61   1258.15
        |    1278.63   1298.19   1313.73   1325.15   1337.73   1348.11
        |    1370.15   1403.99   1408.16   1411.55   1430.20   1477.86
        |    1481.20   1495.63   1504.39   1518.79   1520.95   1570.65
        |    1607.56   1649.12   1665.50   1694.11   2978.32   3051.56
        |    3055.67   3126.48   3130.58   3137.21   3138.66   3179.58
        |    3192.80   3206.79   3218.17   3219.91   3221.70   3223.22
        |    3830.95   3869.17   3917.38
        | Vibrational zero-point energies [kcal/mol]:
        |       0.05      0.06      0.07      0.13      0.18      0.23
        |       0.27      0.32      0.37      0.39      0.41      0.44
        |       0.47      0.49      0.49      0.50      0.54      0.56
        |       0.60      0.61      0.62      0.63      0.68      0.74
        |       0.75      0.77      0.83      0.85      0.91      0.94
        |       0.95      0.97      1.09      1.11      1.12      1.15
        |       1.19      1.21      1.23      1.24      1.32      1.34
        |       1.36      1.37      1.39      1.44      1.47      1.48
        |       1.49      1.55      1.58      1.62      1.63      1.65
        |       1.70      1.72      1.73      1.76      1.76      1.80
        |       1.83      1.86      1.88      1.89      1.91      1.93
        |       1.96      2.01      2.01      2.02      2.04      2.11
        |       2.12      2.14      2.15      2.17      2.17      2.25
        |       2.30      2.36      2.38      2.42      4.26      4.36
        |       4.37      4.47      4.48      4.48      4.49      4.55
        |       4.56      4.58      4.60      4.60      4.61      4.61
        |       5.48      5.53      5.60
        | Vibrational zero-point energy:    +0.29139765 hartree  = 
        |                                       +182.85 kcal/mol = 
        |                                         +7.93 eV       = 
        |                                     +63954.39 cm^-1 
        | V0 + zero-point energy (V1)  :  -807.21550345 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 |  4.509E+06 | 2.495E-129 |  2.694E+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 | 1.238E-119 |  1.337E+15 |  8.354E-95 |  9.021E+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 |  -807.30236890 |  -807.26022354 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.R03.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:39 |
                                                            | Elapsed time: 28.6 msecs |
                                                            ----------------------------
