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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: R15 
   ------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.R15.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) = -806.23913180 hartree
          min(V1) = -805.97213929 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  167.54 |    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): -806.23913180 hartree
        | Total mass [root]     : 243.1021 amu
        | Total mass            : 243.1021 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    +2.59060807   +1.09655116   -0.30988223  [ 12.000 amu]
        |    C    +1.19049207   +0.64708016   -0.63246323  [ 12.000 amu]
        |    C    +1.07320007   -0.84244684   -0.81926723  [ 12.000 amu]
        |    C    +2.06951807   -1.68384484   -0.56818823  [ 12.000 amu]
        |    C    +3.39090707   -1.21148584   -0.10474723  [ 12.000 amu]
        |    C    +3.58837507   +0.25298516   -0.07354523  [ 12.000 amu]
        |    C    +0.17313707   +1.07942316   +0.64998877  [ 12.000 amu]
        |    C    +0.82725707   +0.57024616   +1.93137377  [ 12.000 amu]
        |    O    +0.68990907   +1.32427716   -1.67504023  [ 15.995 amu]
        |    O    +4.27364507   -1.98222684   +0.20760377  [ 15.995 amu]
        |    C    -1.19426193   +0.46318016   +0.40069077  [ 12.000 amu]
        |    C    -2.03254993   +0.95634516   -0.59705223  [ 12.000 amu]
        |    C    -3.27863993   +0.40754516   -0.83652823  [ 12.000 amu]
        |    C    -3.72497793   -0.66609584   -0.07542923  [ 12.000 amu]
        |    C    -2.90598593   -1.17980384   +0.91845477  [ 12.000 amu]
        |    C    -1.66130093   -0.61927684   +1.14401077  [ 12.000 amu]
        |    O    -4.93558893   -1.24540484   -0.26291023  [ 15.995 amu]
        |    C    +0.08742607   +2.60579316   +0.72249777  [ 12.000 amu]
        |    H    -5.40096391   -0.80417684   -0.97330623  [  1.008 amu]
        |    H    -3.90315193   +0.81333616   -1.62401623  [  1.008 amu]
        |    H    -1.70444093   +1.77189316   -1.22511523  [  1.008 amu]
        |    H    -1.04994693   -1.05175684   +1.92231877  [  1.008 amu]
        |    H    -3.25183493   -2.01766784   +1.50763977  [  1.008 amu]
        |    H    +1.06524907   +3.04746916   +0.90986777  [  1.008 amu]
        |    H    -0.31610793   +3.05180416   -0.18146423  [  1.008 amu]
        |    H    -0.56329693   +2.87231016   +1.55632077  [  1.008 amu]
        |    H    +1.06878307   -0.49050984   +1.89328877  [  1.008 amu]
        |    H    +1.74464207   +1.11539716   +2.13823477  [  1.008 amu]
        |    H    +0.14371707   +0.73852416   +2.76429277  [  1.008 amu]
        |    H    +0.11670407   -1.19062684   -1.18561223  [  1.008 amu]
        |    H    +1.96420207   -2.75203684   -0.70660423  [  1.008 amu]
        |    H    +4.59112307   +0.59686516   +0.14444377  [  1.008 amu]
        |    H    +2.75104707   +2.16724816   -0.31436023  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +3.803E+06  +1.264E+07  +1.392E+07  [ 6.692E+20]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |      33.94     41.95     61.45     77.11    169.11    195.49
        |     199.45    232.30    249.27    277.76    293.55    321.45
        |     340.76    351.34    356.27    359.88    376.22    414.52
        |     430.00    454.10    462.86    467.82    480.27    495.09
        |     521.04    537.06    580.45    586.40    662.71    693.55
        |     751.87    763.15    774.29    782.87    792.25    836.68
        |     859.37    869.93    898.38    935.35    945.81    964.75
        |     980.59   1000.36   1029.15   1040.67   1041.82   1049.39
        |    1080.28   1117.42   1140.79   1154.04   1183.12   1196.01
        |    1210.40   1223.82   1244.44   1247.04   1290.24   1294.57
        |    1324.71   1337.48   1382.39   1409.43   1412.32   1417.99
        |    1439.50   1483.98   1495.26   1501.47   1514.17   1528.04
        |    1574.31   1663.55   1691.64   1693.97   1732.50   1791.87
        |    3067.31   3070.79   3137.55   3143.97   3163.55   3173.95
        |    3184.19   3197.61   3203.88   3216.67   3218.30   3224.02
        |    3228.05   3234.27   3915.45
        | Vibrational zero-point energies [kcal/mol]:
        |       0.05      0.06      0.09      0.11      0.24      0.28
        |       0.29      0.33      0.36      0.40      0.42      0.46
        |       0.49      0.50      0.51      0.51      0.54      0.59
        |       0.61      0.65      0.66      0.67      0.69      0.71
        |       0.74      0.77      0.83      0.84      0.95      0.99
        |       1.07      1.09      1.11      1.12      1.13      1.20
        |       1.23      1.24      1.28      1.34      1.35      1.38
        |       1.40      1.43      1.47      1.49      1.49      1.50
        |       1.54      1.60      1.63      1.65      1.69      1.71
        |       1.73      1.75      1.78      1.78      1.84      1.85
        |       1.89      1.91      1.98      2.01      2.02      2.03
        |       2.06      2.12      2.14      2.15      2.16      2.18
        |       2.25      2.38      2.42      2.42      2.48      2.56
        |       4.38      4.39      4.49      4.49      4.52      4.54
        |       4.55      4.57      4.58      4.60      4.60      4.61
        |       4.61      4.62      5.60
        | Vibrational zero-point energy:    +0.26699251 hartree  = 
        |                                       +167.54 kcal/mol = 
        |                                         +7.27 eV       = 
        |                                     +58598.08 cm^-1 
        | V0 + zero-point energy (V1)  :  -805.97213929 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 |  3.763E+06 | 1.929E-118 |  1.239E+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 | 7.889E-109 |  5.068E+14 |  5.324E-84 |  3.420E+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 |  -806.05808896 |  -806.01594360 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.R15.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:39 |
                                                            | Elapsed time: 26.0 msecs |
                                                            ----------------------------
