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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: R08 
   ------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.R08.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) = -806.28769490 hartree
          min(V1) = -806.01968389 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  168.18 |    243.10  |    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(15)O(3)
        | Number of atoms       : 33
        | Number of electrons   : 129
        | Vibrational DOFs      : 93
        | Charge                : 0
        | Multiplicity          : 2
        | Electronic energy (V0): -806.28769490 hartree
        | Total mass [root]     : 243.1021 amu
        | Total mass            : 243.1021 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    -2.33727563   +1.27785120   +0.81847530  [ 12.000 amu]
        |    C    -1.35402779   +0.90918910   -0.09176073  [ 12.000 amu]
        |    C    -1.64939540   -0.13464437   -0.96543292  [ 12.000 amu]
        |    C    -2.86955009   -0.78345170   -0.93766788  [ 12.000 amu]
        |    C    -3.83894485   -0.39680534   -0.01898978  [ 12.000 amu]
        |    C    -3.56655397   +0.63822028   +0.86090975  [ 12.000 amu]
        |    C    +0.00344935   +1.61109283   -0.19794138  [ 12.000 amu]
        |    C    +0.00087387   +2.42435611   -1.50199504  [ 12.000 amu]
        |    O    -5.05439218   -0.99577254   +0.06056481  [ 15.995 amu]
        |    C    +1.11844495   +0.55862439   -0.14560044  [ 12.000 amu]
        |    C    +1.06921637   -0.36399332   +0.91472972  [ 12.000 amu]
        |    C    +1.91960887   -1.37130250   +1.25815428  [ 12.000 amu]
        |    C    +3.16152778   -1.84243571   +0.65790152  [ 12.000 amu]
        |    C    +3.25233678   -0.23232727   -1.21001684  [ 12.000 amu]
        |    C    +2.16375828   +0.56281117   -1.09633769  [ 12.000 amu]
        |    O    +3.70378314   -1.26539943   -0.47513863  [ 15.995 amu]
        |    O    +3.78235495   -2.75826706   +1.11156602  [ 15.995 amu]
        |    C    +0.24812521   +2.59578934   +0.95848283  [ 12.000 amu]
        |    H    -5.11515865   -1.69385363   -0.59100109  [  1.008 amu]
        |    H    -3.06676345   -1.59567902   -1.62796965  [  1.008 amu]
        |    H    -0.90306175   -0.46069281   -1.67980435  [  1.008 amu]
        |    H    -2.15779452   +2.07876440   +1.52176435  [  1.008 amu]
        |    H    -4.32130083   +0.93367136   +1.57660764  [  1.008 amu]
        |    H    -0.85486157   +3.09877571   -1.49603876  [  1.008 amu]
        |    H    +0.90130569   +3.03240348   -1.60083826  [  1.008 amu]
        |    H    -0.08829879   +1.78555036   -2.38076699  [  1.008 amu]
        |    H    +0.18738100   +2.10784578   +1.93120919  [  1.008 amu]
        |    H    +1.24464552   +3.02709024   +0.86255262  [  1.008 amu]
        |    H    -0.47303946   +3.41396819   +0.93703477  [  1.008 amu]
        |    H    +2.12335067   +1.30381335   -1.88142027  [  1.008 amu]
        |    H    +3.94035885   -0.06326913   -2.02680041  [  1.008 amu]
        |    H    +1.67422756   -1.96385749   +2.12801446  [  1.008 amu]
        |    H    +0.20677294   -0.27004309   +1.56581072  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +4.446E+06  +1.374E+07  +1.572E+07  [ 9.603E+20]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |      32.50     34.98     42.48     74.40     90.82    140.86
        |     183.00    218.18    257.75    270.74    308.57    312.97
        |     335.21    346.76    347.49    377.76    378.97    397.56
        |     426.50    429.54    466.59    488.05    511.27    563.32
        |     570.46    613.10    637.93    663.16    720.49    733.69
        |     762.79    775.98    794.69    829.38    836.51    840.98
        |     861.95    867.96    909.71    942.17    955.61    960.26
        |     978.51    998.49   1016.47   1032.52   1041.55   1083.62
        |    1107.02   1129.94   1142.05   1149.19   1181.44   1204.41
        |    1220.33   1253.17   1271.03   1288.39   1318.03   1334.23
        |    1337.67   1382.46   1384.33   1409.25   1431.30   1458.01
        |    1478.37   1483.29   1494.60   1502.50   1515.55   1519.56
        |    1558.43   1573.11   1635.98   1666.64   1695.61   1828.19
        |    3050.99   3054.50   3127.24   3130.30   3136.77   3138.74
        |    3175.72   3179.60   3198.81   3213.18   3213.40   3224.09
        |    3229.20   3233.87   3918.46
        | Vibrational zero-point energies [kcal/mol]:
        |       0.05      0.05      0.06      0.11      0.13      0.20
        |       0.26      0.31      0.37      0.39      0.44      0.45
        |       0.48      0.50      0.50      0.54      0.54      0.57
        |       0.61      0.61      0.67      0.70      0.73      0.81
        |       0.82      0.88      0.91      0.95      1.03      1.05
        |       1.09      1.11      1.14      1.19      1.20      1.20
        |       1.23      1.24      1.30      1.35      1.37      1.37
        |       1.40      1.43      1.45      1.48      1.49      1.55
        |       1.58      1.62      1.63      1.64      1.69      1.72
        |       1.74      1.79      1.82      1.84      1.88      1.91
        |       1.91      1.98      1.98      2.01      2.05      2.08
        |       2.11      2.12      2.14      2.15      2.17      2.17
        |       2.23      2.25      2.34      2.38      2.42      2.61
        |       4.36      4.37      4.47      4.47      4.48      4.49
        |       4.54      4.55      4.57      4.59      4.59      4.61
        |       4.62      4.62      5.60
        | Vibrational zero-point energy:    +0.26801101 hartree  = 
        |                                       +168.18 kcal/mol = 
        |                                         +7.29 eV       = 
        |                                     +58821.62 cm^-1 
        | V0 + zero-point energy (V1)  :  -806.01968389 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  5.434E+02 |   3.667E+27 |  4.507E+06 | 2.094E-118 |  3.955E+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 | 1.026E-108 |  1.938E+15 |  6.921E-84 |  1.308E+40 
        | ---------------------------------------------------------------
        |            |          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 |  -806.10689981 |  -806.06475445 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.R08.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:39 |
                                                            | Elapsed time: 26.1 msecs |
                                                            ----------------------------
