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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: 4F 
   -----------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.4F.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       |     -882.15553750 |     -882.18072370 *
             ---------------------------------------------------
              * 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) = -882.18072370 hartree
          min(V1) = -881.89652823 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  178.34 |    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): -882.18072370 hartree
        | Total mass [root]     : 260.1048 amu
        | Total mass            : 260.1048 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    -2.16466705   -0.85808175   -1.13384050  [ 12.000 amu]
        |    C    -3.13203335   -0.83560683   -0.13801262  [ 12.000 amu]
        |    C    -3.04674324   +0.10883418   +0.87338262  [ 12.000 amu]
        |    C    -1.99287077   +1.00497714   +0.89561762  [ 12.000 amu]
        |    C    -1.00886373   +0.99363693   -0.08651919  [ 12.000 amu]
        |    C    -1.12174219   +0.04673899   -1.10051050  [ 12.000 amu]
        |    O    -4.16973181   -1.70616025   -0.10598918  [ 15.995 amu]
        |    C    +0.18036942   +1.96245406   -0.09300348  [ 12.000 amu]
        |    C    +0.10228019   +2.83682171   -1.35023829  [ 12.000 amu]
        |    C    +1.44304606   +1.09119221   -0.04606302  [ 12.000 amu]
        |    C    +2.33304508   +1.07628931   -1.04792052  [ 12.000 amu]
        |    C    +3.56287248   +0.28597847   -1.10242797  [ 12.000 amu]
        |    O    +1.34297964   -2.16428961   -0.45120273  [ 15.995 amu]
        |    C    +0.73816846   -1.92321291   +0.70823560  [ 12.000 amu]
        |    O    -0.23373243   -2.53127333   +1.05927056  [ 15.995 amu]
        |    C    +0.18053257   +2.90249662   +1.12165099  [ 12.000 amu]
        |    C    +1.65024363   +0.37697726   +1.23981821  [ 12.000 amu]
        |    C    +1.34977794   -0.86924986   +1.57781167  [ 12.000 amu]
        |    O    +3.71295757   -0.83219215   -0.65811086  [ 15.995 amu]
        |    H    -4.05051213   -2.37464272   -0.78028352  [  1.008 amu]
        |    H    -2.20772237   -1.60300731   -1.91909494  [  1.008 amu]
        |    H    -0.36274991   -0.01515504   -1.86981718  [  1.008 amu]
        |    H    -1.94990380   +1.71648500   +1.70767583  [  1.008 amu]
        |    H    -3.79963766   +0.11868976   +1.64908803  [  1.008 amu]
        |    H    -0.83110669   +3.39810071   -1.32757431  [  1.008 amu]
        |    H    +0.92628088   +3.55144200   -1.39186115  [  1.008 amu]
        |    H    +0.10278511   +2.24761751   -2.26617952  [  1.008 amu]
        |    H    +0.15375534   +2.36594922   +2.06811513  [  1.008 amu]
        |    H    +1.07571732   +3.52573584   +1.10642483  [  1.008 amu]
        |    H    -0.68635266   +3.56164536   +1.08377336  [  1.008 amu]
        |    H    +2.20605757   +1.74900577   -1.88620129  [  1.008 amu]
        |    H    +4.40590240   +0.77002977   -1.62618998  [  1.008 amu]
        |    H    +1.47426847   -1.17546385   +2.60857046  [  1.008 amu]
        |    H    +2.02195404   +1.02329100   +2.02934499  [  1.008 amu]
        |    H    +2.19873046   -1.69118817   -0.49558810  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +5.879E+06  +9.975E+06  +1.280E+07  [ 7.504E+20]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |      25.39     39.38     62.25     88.77    100.22    131.79
        |     150.95    155.92    175.16    216.28    241.62    245.62
        |     279.53    291.14    309.11    336.21    337.29    344.12
        |     360.62    399.63    402.83    427.80    435.69    457.63
        |     489.67    509.96    555.25    578.52    628.00    640.82
        |     663.39    690.34    748.26    765.95    788.94    816.27
        |     833.75    840.11    861.88    866.74    878.46    889.71
        |     932.63    959.68    965.03    973.66    992.46   1009.78
        |    1029.84   1040.20   1043.93   1053.42   1101.10   1135.89
        |    1156.87   1197.17   1212.15   1225.10   1235.25   1247.34
        |    1276.25   1309.01   1326.15   1341.20   1367.97   1388.36
        |    1411.25   1419.44   1431.96   1440.32   1447.73   1488.02
        |    1499.28   1507.87   1515.17   1535.24   1576.40   1668.59
        |    1673.78   1696.17   1741.40   1787.94   1857.49   2965.51
        |    3054.35   3060.91   3130.47   3134.81   3144.78   3149.17
        |    3159.15   3189.42   3204.74   3207.90   3208.49   3215.65
        |    3232.65   3492.79   3917.18
        | Vibrational zero-point energies [kcal/mol]:
        |       0.04      0.06      0.09      0.13      0.14      0.19
        |       0.22      0.22      0.25      0.31      0.35      0.35
        |       0.40      0.42      0.44      0.48      0.48      0.49
        |       0.52      0.57      0.58      0.61      0.62      0.65
        |       0.70      0.73      0.79      0.83      0.90      0.92
        |       0.95      0.99      1.07      1.09      1.13      1.17
        |       1.19      1.20      1.23      1.24      1.26      1.27
        |       1.33      1.37      1.38      1.39      1.42      1.44
        |       1.47      1.49      1.49      1.51      1.57      1.62
        |       1.65      1.71      1.73      1.75      1.77      1.78
        |       1.82      1.87      1.90      1.92      1.96      1.98
        |       2.02      2.03      2.05      2.06      2.07      2.13
        |       2.14      2.16      2.17      2.19      2.25      2.39
        |       2.39      2.42      2.49      2.56      2.66      4.24
        |       4.37      4.38      4.48      4.48      4.50      4.50
        |       4.52      4.56      4.58      4.59      4.59      4.60
        |       4.62      4.99      5.60
        | Vibrational zero-point energy:    +0.28419547 hartree  = 
        |                                       +178.34 kcal/mol = 
        |                                         +7.73 eV       = 
        |                                     +62373.70 cm^-1 
        | V0 + zero-point energy (V1)  :  -881.89652823 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 |  3.984E+06 | 2.931E-125 |  1.540E+06 |  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 | 7.023E-116 |  3.690E+15 |  4.739E-91 |  2.490E+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 |  -881.98435248 |  -881.94220712 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:42 |
                                                            | Elapsed time: 24.8 msecs |
                                                            ----------------------------
