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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: 4A 
   -----------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.4A.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       |     -883.35538420 |     -883.38792530 *
             ---------------------------------------------------
              * 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) = -883.38792530 hartree
          min(V1) = -883.08047197 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  192.93 |    262.12  |    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(18)O(4)
        | Number of atoms       : 37
        | Number of electrons   : 140
        | Vibrational DOFs      : 105
        | Charge                : 0
        | Multiplicity          : 1
        | Electronic energy (V0): -883.38792530 hartree
        | Total mass [root]     : 262.1205 amu
        | Total mass            : 262.1205 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    +1.35529464   +0.74727615   -1.45972736  [ 12.000 amu]
        |    C    +1.20250418   +1.53211812   -0.18429331  [ 12.000 amu]
        |    C    +1.72759554   +0.75427881   +0.98777746  [ 12.000 amu]
        |    C    +2.00109071   -0.53736878   +0.95039937  [ 12.000 amu]
        |    C    +1.89764155   -1.37746760   -0.29378329  [ 12.000 amu]
        |    C    +1.63658539   -0.54179334   -1.51288980  [ 12.000 amu]
        |    C    -0.32035567   +1.93923156   +0.05723963  [ 12.000 amu]
        |    C    -0.41751688   +2.81097019   +1.31770750  [ 12.000 amu]
        |    O    +0.88338393   -2.32951366   -0.21675674  [ 15.995 amu]
        |    C    -1.18106170   +0.68069889   +0.18185678  [ 12.000 amu]
        |    C    -1.74317171   +0.06623042   -0.93286718  [ 12.000 amu]
        |    C    -2.48140902   -1.10057476   -0.83517796  [ 12.000 amu]
        |    C    -2.67799173   -1.69551827   +0.40110857  [ 12.000 amu]
        |    C    -2.13956531   -1.10035784   +1.53130723  [ 12.000 amu]
        |    C    -1.40518984   +0.06473476   +1.41228322  [ 12.000 amu]
        |    O    -3.38393425   -2.84536155   +0.56140371  [ 15.995 amu]
        |    C    -0.80544239   +2.82064872   -1.10556476  [ 12.000 amu]
        |    O    +3.11190576   -2.10308521   -0.45773355  [ 15.995 amu]
        |    H    -3.67331205   -3.16466998   -0.29281899  [  1.008 amu]
        |    H    -2.89462963   -1.55289347   -1.72940998  [  1.008 amu]
        |    H    -1.60226678   +0.48798544   -1.91727463  [  1.008 amu]
        |    H    -0.99423966   +0.49101025   +2.31540218  [  1.008 amu]
        |    H    -2.29876555   -1.55976343   +2.49728226  [  1.008 amu]
        |    H    -0.26207543   +3.76664113   -1.12371832  [  1.008 amu]
        |    H    -0.70215610   +2.35434744   -2.08315609  [  1.008 amu]
        |    H    -1.85990314   +3.05844716   -0.96668524  [  1.008 amu]
        |    H    -0.08667913   +2.30473181   +2.22103110  [  1.008 amu]
        |    H    +0.19536966   +3.70301141   +1.20254210  [  1.008 amu]
        |    H    -1.45298549   +3.11595999   +1.47137477  [  1.008 amu]
        |    H    +1.86911943   +1.31701048   +1.90108068  [  1.008 amu]
        |    H    +2.35628201   -1.05730649   +1.83388445  [  1.008 amu]
        |    H    +1.71633504   -1.06978642   -2.45465322  [  1.008 amu]
        |    H    +1.20881248   +1.29698610   -2.38324173  [  1.008 amu]
        |    H    +1.03048104   -2.86847260   +0.56265670  [  1.008 amu]
        |    H    +3.83980906   -1.47996349   -0.42947550  [  1.008 amu]
        |    O    +2.01457593   +2.70401422   -0.24576249  [ 15.995 amu]
        |    H    +1.83507059   +3.16300160   -1.06612187  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +6.547E+06  +8.751E+06  +1.227E+07  [ 7.028E+20]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |      40.03     60.16     66.25     91.24    147.12    148.31
        |     189.42    207.00    214.27    216.69    245.60    267.66
        |     290.31    299.29    308.64    335.41    337.17    347.26
        |     348.01    371.51    395.34    419.05    426.16    428.28
        |     464.83    466.96    508.82    520.34    547.62    556.25
        |     590.46    593.82    631.04    664.71    689.36    753.80
        |     756.21    770.13    787.78    807.78    828.25    856.72
        |     867.21    926.81    936.44    957.01    965.60    990.20
        |    1008.82   1017.63   1029.41   1037.04   1040.94   1064.14
        |    1075.29   1097.70   1111.92   1138.22   1143.27   1161.86
        |    1194.65   1204.39   1209.30   1219.43   1223.23   1235.36
        |    1292.37   1319.68   1330.21   1335.90   1370.49   1376.39
        |    1396.98   1413.09   1428.82   1436.03   1467.09   1483.81
        |    1494.82   1506.43   1515.48   1532.97   1575.52   1667.25
        |    1697.21   1741.79   1785.74   3060.09   3069.85   3127.62
        |    3143.71   3146.20   3157.12   3172.06   3173.50   3181.76
        |    3208.69   3211.66   3212.44   3227.53   3232.75   3886.61
        |    3897.27   3909.56   3919.01
        | Vibrational zero-point energies [kcal/mol]:
        |       0.06      0.09      0.09      0.13      0.21      0.21
        |       0.27      0.30      0.31      0.31      0.35      0.38
        |       0.42      0.43      0.44      0.48      0.48      0.50
        |       0.50      0.53      0.57      0.60      0.61      0.61
        |       0.66      0.67      0.73      0.74      0.78      0.80
        |       0.84      0.85      0.90      0.95      0.99      1.08
        |       1.08      1.10      1.13      1.15      1.18      1.22
        |       1.24      1.32      1.34      1.37      1.38      1.42
        |       1.44      1.45      1.47      1.48      1.49      1.52
        |       1.54      1.57      1.59      1.63      1.63      1.66
        |       1.71      1.72      1.73      1.74      1.75      1.77
        |       1.85      1.89      1.90      1.91      1.96      1.97
        |       2.00      2.02      2.04      2.05      2.10      2.12
        |       2.14      2.15      2.17      2.19      2.25      2.38
        |       2.43      2.49      2.55      4.37      4.39      4.47
        |       4.49      4.50      4.51      4.53      4.54      4.55
        |       4.59      4.59      4.59      4.61      4.62      5.56
        |       5.57      5.59      5.60
        | Vibrational zero-point energy:    +0.30745333 hartree  = 
        |                                       +192.93 kcal/mol = 
        |                                         +8.37 eV       = 
        |                                     +67478.21 cm^-1 
        | V0 + zero-point energy (V1)  :  -883.08047197 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  6.084E+02 |   4.106E+27 |  3.856E+06 | 1.460E-136 |  3.827E+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 | 3.425E-127 |  8.977E+14 | 2.312E-102 |  6.058E+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 |  -883.16696150 |  -883.12481614 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:42 |
                                                            | Elapsed time: 27.3 msecs |
                                                            ----------------------------
