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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)   : 13:23:43
  Python interpreter version: 3.10.12
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   -----------------------------
    Analysis of STRUC: TS_2A_2B 
   -----------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_2A_2B.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       |     -883.26796950 |     -883.29798800 *
             ---------------------------------------------------
              * 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) = -883.29798800 hartree
          min(V1) = -882.99718042 hartree
       
          Relative energies (in kcal/mol):
          -------------------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  | imag.freq. 
          -------------------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  188.76 |    262.12  |    1   |   C1  |  -1874.52  
          -------------------------------------------------------------------------------------
          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): -883.29798800 hartree
        | Total mass [root]     : 262.1205 amu
        | Total mass            : 262.1205 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    -0.13240296   +1.39940933   -2.41913211  [ 12.000 amu]
        |    C    -0.01098330   +1.25830247   -1.04243620  [ 12.000 amu]
        |    C    +1.27489736   +1.18119300   -0.51697350  [ 12.000 amu]
        |    C    +2.39530246   +1.23401967   -1.32675652  [ 12.000 amu]
        |    C    +2.24993383   +1.37397025   -2.70074073  [ 12.000 amu]
        |    C    +0.97817119   +1.45859755   -3.24478554  [ 12.000 amu]
        |    C    -1.21277047   +1.24850566   -0.09328859  [ 12.000 amu]
        |    C    -1.24941112   +2.61921197   +0.60495178  [ 12.000 amu]
        |    O    +3.31112176   +1.42916604   -3.54919670  [ 15.995 amu]
        |    C    -1.06209952   +0.10695226   +0.91425576  [ 12.000 amu]
        |    C    -0.71422492   -1.22699784   +0.44297470  [ 12.000 amu]
        |    C    -0.57009929   -2.31369267   +1.39424225  [ 12.000 amu]
        |    C    -0.71305063   -2.03937224   +2.78308215  [ 12.000 amu]
        |    C    -0.99988522   -0.77900481   +3.18450595  [ 12.000 amu]
        |    C    -1.15461781   +0.29049300   +2.25691484  [ 12.000 amu]
        |    O    -1.02124680   -1.61903920   -0.86631129  [ 15.995 amu]
        |    O    +1.33803019   -2.32802562   +1.16842913  [ 15.995 amu]
        |    O    -0.60687314   -3.06059408   +3.68043177  [ 15.995 amu]
        |    C    -2.55362940   +1.09225791   -0.83176802  [ 12.000 amu]
        |    H    +4.12399864   +1.35319886   -3.05043541  [  1.008 amu]
        |    H    +3.38337175   +1.15952845   -0.88697819  [  1.008 amu]
        |    H    +1.41156533   +1.06250162   +0.55126151  [  1.008 amu]
        |    H    -1.10932456   +1.45787642   -2.87789849  [  1.008 amu]
        |    H    +0.86892671   +1.56288074   -4.31554181  [  1.008 amu]
        |    H    -1.29430992   +3.39948051   -0.15444059  [  1.008 amu]
        |    H    -2.12826460   +2.72210073   +1.24354397  [  1.008 amu]
        |    H    -0.35688975   +2.79055511   +1.20578071  [  1.008 amu]
        |    H    -2.56194907   +0.23433705   -1.50009076  [  1.008 amu]
        |    H    -3.35878906   +0.98044780   -0.10514626  [  1.008 amu]
        |    H    -2.76893309   +1.97993306   -1.42787050  [  1.008 amu]
        |    H    -1.32871974   +1.27443192   +2.66396737  [  1.008 amu]
        |    H    -1.10256384   -0.58476429   +4.24417938  [  1.008 amu]
        |    H    -0.72807591   -3.32622359   +1.04646447  [  1.008 amu]
        |    H    +0.56735205   -1.34333832   +0.52817054  [  1.008 amu]
        |    H    +0.11914228   -3.62363030   +3.40657573  [  1.008 amu]
        |    H    -1.96553082   -1.76021650   -0.93098305  [  1.008 amu]
        |    H    +1.65771664   -3.00730038   +0.56583073  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +5.115E+06  +1.324E+07  +1.538E+07  [ 1.042E+21]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |   -1874.52     34.69     40.77     58.37     91.02    111.83
        |     149.53    178.15    190.72    231.44    252.66    262.94
        |     269.27    278.88    305.25    315.84    328.10    336.71
        |     340.53    343.13    365.31    374.15    410.22    425.28
        |     430.44    433.10    462.68    492.70    504.10    517.59
        |     554.78    578.18    600.69    633.05    662.39    671.51
        |     721.71    750.64    763.68    780.79    813.23    839.37
        |     861.91    865.33    871.82    938.15    958.70    967.01
        |     975.99    986.98    997.13   1034.59   1041.84   1066.12
        |    1086.83   1118.93   1141.63   1149.36   1161.49   1187.41
        |    1203.93   1220.65   1230.04   1239.32   1246.55   1276.72
        |    1294.64   1315.09   1329.05   1338.03   1361.28   1382.41
        |    1398.62   1403.20   1424.72   1447.06   1465.94   1484.43
        |    1497.40   1500.20   1512.85   1528.61   1573.25   1610.50
        |    1668.99   1687.97   1696.67   1701.11   3052.20   3059.81
        |    3125.95   3130.12   3141.13   3155.66   3178.68   3197.96
        |    3201.71   3210.43   3212.34   3229.30   3238.84   3847.25
        |    3889.00   3894.60   3918.48
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.05      0.06      0.08      0.13      0.16
        |       0.21      0.25      0.27      0.33      0.36      0.38
        |       0.38      0.40      0.44      0.45      0.47      0.48
        |       0.49      0.49      0.52      0.53      0.59      0.61
        |       0.62      0.62      0.66      0.70      0.72      0.74
        |       0.79      0.83      0.86      0.90      0.95      0.96
        |       1.03      1.07      1.09      1.12      1.16      1.20
        |       1.23      1.24      1.25      1.34      1.37      1.38
        |       1.40      1.41      1.43      1.48      1.49      1.52
        |       1.55      1.60      1.63      1.64      1.66      1.70
        |       1.72      1.75      1.76      1.77      1.78      1.83
        |       1.85      1.88      1.90      1.91      1.95      1.98
        |       2.00      2.01      2.04      2.07      2.10      2.12
        |       2.14      2.14      2.16      2.19      2.25      2.30
        |       2.39      2.41      2.43      2.43      4.36      4.37
        |       4.47      4.47      4.49      4.51      4.54      4.57
        |       4.58      4.59      4.59      4.62      4.63      5.50
        |       5.56      5.57      5.60
        | Vibrational zero-point energy:    +0.30080758 hartree  = 
        |                                       +188.76 kcal/mol = 
        |                                         +8.19 eV       = 
        |                                     +66019.63 cm^-1 
        | V0 + zero-point energy (V1)  :  -882.99718042 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 |  4.694E+06 | 3.740E-133 |  8.601E+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 | 1.068E-123 |  2.457E+15 |  7.209E-99 |  1.658E+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 |  -883.08462039 |  -883.04247503 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:43 |
                                                            | Elapsed time: 27.7 msecs |
                                                            ----------------------------
