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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)   : 13:23:42
  Python interpreter version: 3.10.12
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   -----------------------
    Analysis of STRUC: 2C 
   -----------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.2C.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       |     -882.18166200 |     -882.20967810 *
             ---------------------------------------------------
              * 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) = -882.20967810 hartree
          min(V1) = -881.92358946 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  179.52 |    260.10  |    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(16)O(4)
        | Number of atoms       : 35
        | Number of electrons   : 138
        | Vibrational DOFs      : 99
        | Charge                : 0
        | Multiplicity          : 1
        | Electronic energy (V0): -882.20967810 hartree
        | Total mass [root]     : 260.1048 amu
        | Total mass            : 260.1048 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    +1.28337685   -0.38871871   +0.95948798  [ 12.000 amu]
        |    C    +1.08416850   +0.60597614   -0.01191940  [ 12.000 amu]
        |    C    +2.12242585   +0.72862562   -0.94530601  [ 12.000 amu]
        |    C    +3.24634215   -0.09369042   -0.93661374  [ 12.000 amu]
        |    C    +3.38050064   -1.07193016   +0.02588537  [ 12.000 amu]
        |    C    +2.39603595   -1.22086060   +0.98686776  [ 12.000 amu]
        |    C    -0.20325568   +1.45411451   +0.04768445  [ 12.000 amu]
        |    C    -0.12934980   +2.35068894   +1.29606624  [ 12.000 amu]
        |    O    +4.49190155   -1.84811101   -0.01063008  [ 15.995 amu]
        |    C    -1.42127020   +0.51989596   +0.05248356  [ 12.000 amu]
        |    C    -1.50586308   -0.49861729   -0.88959696  [ 12.000 amu]
        |    C    -2.61198383   -1.32776927   -0.96882415  [ 12.000 amu]
        |    C    -3.67577870   -1.14769413   -0.09512993  [ 12.000 amu]
        |    C    -3.61474390   -0.13480882   +0.84869310  [ 12.000 amu]
        |    C    -2.49880374   +0.68364258   +0.91384404  [ 12.000 amu]
        |    O    -4.78929207   -1.93162337   -0.12067633  [ 15.995 amu]
        |    C    -0.42745156   +2.39808175   -1.15105522  [ 12.000 amu]
        |    O    +0.33415797   -0.53280963   +1.91723457  [ 15.995 amu]
        |    H    -4.70743484   -2.57784043   -0.82119412  [  1.008 amu]
        |    H    -2.64553262   -2.11654156   -1.71238016  [  1.008 amu]
        |    H    -0.68280903   -0.65897476   -1.57527650  [  1.008 amu]
        |    H    -2.47623543   +1.45567948   +1.66999123  [  1.008 amu]
        |    H    -4.44373808   +0.00123441   +1.52986369  [  1.008 amu]
        |    H    -1.40542571   +2.86403038   -1.02290540  [  1.008 amu]
        |    H    +0.32564267   +3.18068960   -1.19884279  [  1.008 amu]
        |    H    -0.43152867   +1.86594255   -2.09919391  [  1.008 amu]
        |    H    -0.10538086   +1.77386080   +2.21748247  [  1.008 amu]
        |    H    +0.77561294   +2.95624994   +1.24347708  [  1.008 amu]
        |    H    -0.97869836   +3.03439476   +1.33358822  [  1.008 amu]
        |    H    +4.02372349   +0.02840463   -1.68006622  [  1.008 amu]
        |    H    +2.48989140   -1.97215569   +1.76345444  [  1.008 amu]
        |    H    +4.46714894   -2.48160016   +0.70576918  [  1.008 amu]
        |    H    +0.53790811   -1.29075484   +2.46314137  [  1.008 amu]
        |    O    +2.04858248   +1.68456775   -1.90797761  [ 15.995 amu]
        |    H    +2.82867889   +1.62821044   -2.45834934  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +4.980E+06  +1.361E+07  +1.515E+07  [ 1.027E+21]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |      40.20     41.51     51.65     80.85    158.89    196.11
        |     214.06    231.13    237.61    247.39    284.38    296.64
        |     311.61    325.09    335.00    336.39    349.97    359.69
        |     366.30    384.33    411.77    416.64    428.94    433.49
        |     469.62    526.76    543.27    548.21    573.92    610.48
        |     631.33    642.18    644.56    656.49    664.36    760.01
        |     771.94    786.00    803.15    832.82    835.89    860.85
        |     866.07    944.43    962.09    972.90    994.97   1039.60
        |    1045.44   1055.19   1069.61   1113.20   1139.09   1149.48
        |    1173.05   1192.26   1202.91   1211.98   1219.32   1229.81
        |    1247.99   1268.29   1276.30   1310.75   1315.18   1334.62
        |    1381.23   1382.00   1403.86   1417.09   1436.17   1483.34
        |    1494.69   1499.57   1507.57   1519.11   1524.07   1572.67
        |    1582.47   1669.70   1681.76   1695.87   1700.06   3057.20
        |    3065.82   3124.59   3141.32   3159.85   3167.91   3173.51
        |    3173.79   3197.60   3200.19   3209.64   3227.52   3920.97
        |    3921.26   3922.05   3927.92
        | Vibrational zero-point energies [kcal/mol]:
        |       0.06      0.06      0.07      0.12      0.23      0.28
        |       0.31      0.33      0.34      0.35      0.41      0.42
        |       0.45      0.46      0.48      0.48      0.50      0.51
        |       0.52      0.55      0.59      0.60      0.61      0.62
        |       0.67      0.75      0.78      0.78      0.82      0.87
        |       0.90      0.92      0.92      0.94      0.95      1.09
        |       1.10      1.12      1.15      1.19      1.19      1.23
        |       1.24      1.35      1.38      1.39      1.42      1.49
        |       1.49      1.51      1.53      1.59      1.63      1.64
        |       1.68      1.70      1.72      1.73      1.74      1.76
        |       1.78      1.81      1.82      1.87      1.88      1.91
        |       1.97      1.98      2.01      2.03      2.05      2.12
        |       2.14      2.14      2.16      2.17      2.18      2.25
        |       2.26      2.39      2.40      2.42      2.43      4.37
        |       4.38      4.47      4.49      4.52      4.53      4.54
        |       4.54      4.57      4.57      4.59      4.61      5.61
        |       5.61      5.61      5.62
        | Vibrational zero-point energy:    +0.28608864 hartree  = 
        |                                       +179.52 kcal/mol = 
        |                                         +7.78 eV       = 
        |                                     +62789.20 cm^-1 
        | V0 + zero-point energy (V1)  :  -881.92358946 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  6.014E+02 |   4.059E+27 |  4.661E+06 | 7.208E-127 |  2.813E+05 |  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 | 2.021E-117 |  7.886E+14 |  1.364E-92 |  5.322E+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 |  -882.00995665 |  -881.96781129 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:42 |
                                                            | Elapsed time: 24.0 msecs |
                                                            ----------------------------
