 -------------------------------------------------------------
  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: 3E 
   -----------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.3E.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       |     -882.18688740 |     -882.21362320 *
             ---------------------------------------------------
              * 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) = -882.21362320 hartree
          min(V1) = -881.92801372 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  179.22 |    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): -882.21362320 hartree
        | Total mass [root]     : 260.1048 amu
        | Total mass            : 260.1048 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    +1.18476853   -0.29905277   +1.04050104  [ 12.000 amu]
        |    C    +0.93385728   +0.66936799   +0.06352799  [ 12.000 amu]
        |    C    +1.89703957   +0.82965445   -0.92775208  [ 12.000 amu]
        |    C    +3.27753526   -0.88086637   +0.00301855  [ 12.000 amu]
        |    C    +2.34365024   -1.06396146   +1.00687159  [ 12.000 amu]
        |    C    -0.34766850   +1.50923291   +0.09926956  [ 12.000 amu]
        |    C    -0.31496295   +2.40471961   +1.34859992  [ 12.000 amu]
        |    O    +4.43867086   -1.59403291   -0.09930104  [ 15.995 amu]
        |    C    -1.57052900   +0.58574029   +0.05979938  [ 12.000 amu]
        |    C    -1.62718216   -0.43452129   -0.88364828  [ 12.000 amu]
        |    C    -2.73080776   -1.26239660   -0.99553619  [ 12.000 amu]
        |    C    -3.81952272   -1.08221705   -0.15255137  [ 12.000 amu]
        |    C    -3.78491411   -0.07125216   +0.79436396  [ 12.000 amu]
        |    C    -2.67112779   +0.74714341   +0.89221597  [ 12.000 amu]
        |    O    -4.93174527   -1.86483566   -0.21132169  [ 15.995 amu]
        |    C    -0.45509297   +2.44117288   -1.11938076  [ 12.000 amu]
        |    O    +0.26695318   -0.47969470   +2.03247097  [ 15.995 amu]
        |    H    -4.83011039   -2.51169958   -0.90869913  [  1.008 amu]
        |    H    -2.74263601   -2.05155169   -1.73925584  [  1.008 amu]
        |    H    -0.78396056   -0.59753111   -1.54375216  [  1.008 amu]
        |    H    -2.67134349   +1.51815202   +1.64955533  [  1.008 amu]
        |    H    -4.63250010   +0.06366744   +1.45240798  [  1.008 amu]
        |    H    -1.39824756   +2.98464119   -1.06475407  [  1.008 amu]
        |    H    +0.35447214   +3.17276553   -1.13681295  [  1.008 amu]
        |    H    -0.44787336   +1.88790818   -2.05847612  [  1.008 amu]
        |    H    -0.33423866   +1.82234388   +2.26670565  [  1.008 amu]
        |    H    +0.59875324   +2.99947106   +1.33781110  [  1.008 amu]
        |    H    -1.15830532   +3.09672204   +1.35455835  [  1.008 amu]
        |    H    +1.76134905   +1.55933355   -1.71199252  [  1.008 amu]
        |    H    +2.52072319   -1.80877235   +1.77640238  [  1.008 amu]
        |    H    +4.50857300   -2.22310439   +0.61676771  [  1.008 amu]
        |    H    +0.50107550   -1.24310772   +2.55757572  [  1.008 amu]
        |    C    +3.05644640   +0.07752746   -0.97501736  [ 12.000 amu]
        |    O    +3.95468211   +0.28370854   -1.97550766  [ 15.995 amu]
        |    H    +4.69020321   -0.31900172   -1.84997482  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +4.610E+06  +1.520E+07  +1.609E+07  [ 1.128E+21]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |      37.42     44.14     50.29     96.04    147.13    182.96
        |     193.61    207.77    229.24    245.46    257.80    269.43
        |     298.74    306.41    315.35    327.17    334.75    357.44
        |     363.27    376.85    387.35    416.64    428.87    434.69
        |     458.96    471.72    493.97    533.30    556.97    572.48
        |     640.98    662.22    665.11    711.32    740.32    755.52
        |     764.14    781.29    830.75    836.32    856.97    864.67
        |     878.70    919.49    948.47    959.72    974.47    995.49
        |    1037.76   1043.36   1085.37   1133.35   1146.63   1162.71
        |    1176.50   1187.54   1202.79   1217.78   1218.12   1239.61
        |    1255.17   1278.41   1301.33   1311.80   1334.45   1343.90
        |    1366.99   1379.06   1404.81   1410.84   1427.88   1483.03
        |    1500.25   1501.61   1509.51   1516.10   1528.24   1571.76
        |    1589.66   1668.64   1695.21   1695.67   1708.43   3050.33
        |    3058.38   3124.05   3128.98   3136.49   3160.71   3165.78
        |    3175.00   3197.85   3210.66   3229.44   3237.57   3887.20
        |    3919.63   3932.68   3936.90
        | Vibrational zero-point energies [kcal/mol]:
        |       0.05      0.06      0.07      0.14      0.21      0.26
        |       0.28      0.30      0.33      0.35      0.37      0.39
        |       0.43      0.44      0.45      0.47      0.48      0.51
        |       0.52      0.54      0.55      0.60      0.61      0.62
        |       0.66      0.67      0.71      0.76      0.80      0.82
        |       0.92      0.95      0.95      1.02      1.06      1.08
        |       1.09      1.12      1.19      1.20      1.23      1.24
        |       1.26      1.31      1.36      1.37      1.39      1.42
        |       1.48      1.49      1.55      1.62      1.64      1.66
        |       1.68      1.70      1.72      1.74      1.74      1.77
        |       1.79      1.83      1.86      1.88      1.91      1.92
        |       1.95      1.97      2.01      2.02      2.04      2.12
        |       2.14      2.15      2.16      2.17      2.18      2.25
        |       2.27      2.39      2.42      2.42      2.44      4.36
        |       4.37      4.47      4.47      4.48      4.52      4.53
        |       4.54      4.57      4.59      4.62      4.63      5.56
        |       5.60      5.62      5.63
        | Vibrational zero-point energy:    +0.28560948 hartree  = 
        |                                       +179.22 kcal/mol = 
        |                                         +7.77 eV       = 
        |                                     +62684.04 cm^-1 
        | V0 + zero-point energy (V1)  :  -881.92801372 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 |  4.884E+06 | 1.778E-126 |  4.178E+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 | 5.224E-117 |  1.227E+15 |  3.525E-92 |  8.283E+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 |  -882.01479859 |  -881.97265323 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:42 |
                                                            | Elapsed time: 24.7 msecs |
                                                            ----------------------------
