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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)   : 13:23:39
  Python interpreter version: 3.10.12
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   -----------------------------
    Analysis of STRUC: TS_3A_3B 
   -----------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_3A_3B.slevel.txt
   
       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) = -883.27935600 hartree
          min(V1) = -882.97655639 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  |  190.01 |    262.12  |    1   |   C1  |  -1790.29  
          -------------------------------------------------------------------------------------
          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): -883.27935600 hartree
        | Total mass [root]     : 262.1205 amu
        | Total mass            : 262.1205 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    -1.71518446   -0.56213397   -0.95518394  [ 12.000 amu]
        |    C    -1.67033358   +0.59503878   -0.17664968  [ 12.000 amu]
        |    C    -2.76505529   +0.86168787   +0.63327928  [ 12.000 amu]
        |    C    -3.86855173   +0.01814472   +0.66330726  [ 12.000 amu]
        |    C    -3.89238022   -1.12029759   -0.12571003  [ 12.000 amu]
        |    C    -2.80306449   -1.41029865   -0.93834304  [ 12.000 amu]
        |    C    -0.45286839   +1.51989071   -0.27302679  [ 12.000 amu]
        |    C    -0.47251094   +2.20858001   -1.64380971  [ 12.000 amu]
        |    O    -4.94098493   -1.98527394   -0.13983917  [ 15.995 amu]
        |    C    +0.81785374   +0.70986026   -0.08547359  [ 12.000 amu]
        |    C    +1.86584225   +0.63606549   -0.92226498  [ 12.000 amu]
        |    C    +2.96068661   -0.23534942   -0.52386504  [ 12.000 amu]
        |    C    +3.28656400   -0.22188201   +0.89022259  [ 12.000 amu]
        |    C    +2.23581022   -0.15623540   +1.75471468  [ 12.000 amu]
        |    C    +0.96708821   -0.15275923   +1.09122558  [ 12.000 amu]
        |    O    +4.54712070   -0.45020706   +1.26285690  [ 15.995 amu]
        |    O    +4.06933647   -0.39169442   -1.37260558  [ 15.995 amu]
        |    C    -0.46892504   +2.61435739   +0.80610406  [ 12.000 amu]
        |    O    +0.97307753   -1.76811868   +0.16833609  [ 15.995 amu]
        |    H    -5.62007730   -1.67608488   +0.45898509  [  1.008 amu]
        |    H    -4.70916266   +0.25294052   +1.30662037  [  1.008 amu]
        |    H    -2.78103978   +1.73978120   +1.26326970  [  1.008 amu]
        |    H    -0.86352123   -0.82031176   -1.57019231  [  1.008 amu]
        |    H    -2.81837906   -2.30783953   -1.54103456  [  1.008 amu]
        |    H    -1.39287303   +2.78259910   -1.75086075  [  1.008 amu]
        |    H    +0.36927192   +2.89538776   -1.75071892  [  1.008 amu]
        |    H    -0.43529282   +1.48309376   -2.45638228  [  1.008 amu]
        |    H    -0.49731831   +2.19304514   +1.81189061  [  1.008 amu]
        |    H    +0.43586681   +3.21595748   +0.72321919  [  1.008 amu]
        |    H    -1.32712698   +3.27726940   +0.68703463  [  1.008 amu]
        |    H    +0.08207763   -0.29244640   +1.69903021  [  1.008 amu]
        |    H    +2.33270031   -0.32552337   +2.81542685  [  1.008 amu]
        |    H    +2.07677083   -1.28606161   -0.34867168  [  1.008 amu]
        |    H    +1.88106843   +1.08803668   -1.90534463  [  1.008 amu]
        |    H    +5.06593954   -0.50902041   +0.45041671  [  1.008 amu]
        |    H    +4.30399680   +0.45822946   -1.74675613  [  1.008 amu]
        |    H    +1.26490967   -2.40020562   +0.82739632  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +4.295E+06  +1.541E+07  +1.655E+07  [ 1.096E+21]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |   -1790.29     34.03     35.72     61.22    100.77    150.81
        |     171.94    195.03    220.84    237.19    260.39    273.61
        |     290.75    307.14    308.68    329.83    333.13    344.18
        |     349.66    362.61    397.41    420.07    430.32    458.03
        |     471.43    479.34    521.25    534.32    553.36    582.31
        |     608.19    645.51    651.99    662.45    664.31    684.08
        |     715.62    758.93    763.54    804.45    819.17    831.26
        |     860.41    862.28    868.62    896.81    932.22    947.64
        |     959.62    967.20   1003.16   1034.12   1043.93   1065.32
        |    1097.75   1134.69   1136.63   1146.65   1172.58   1186.93
        |    1204.44   1215.58   1224.45   1236.31   1278.32   1283.58
        |    1309.65   1318.16   1331.03   1340.87   1366.23   1382.19
        |    1406.84   1418.42   1428.14   1433.28   1483.05   1494.66
        |    1500.95   1511.99   1516.94   1520.87   1575.79   1622.90
        |    1666.44   1695.17   1703.91   1709.42   3048.39   3052.34
        |    3124.39   3127.22   3135.03   3136.44   3178.30   3202.39
        |    3208.95   3211.22   3222.51   3225.43   3244.88   3773.44
        |    3884.97   3897.76   3918.99
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.05      0.05      0.09      0.14      0.22
        |       0.25      0.28      0.32      0.34      0.37      0.39
        |       0.42      0.44      0.44      0.47      0.48      0.49
        |       0.50      0.52      0.57      0.60      0.62      0.65
        |       0.67      0.69      0.75      0.76      0.79      0.83
        |       0.87      0.92      0.93      0.95      0.95      0.98
        |       1.02      1.08      1.09      1.15      1.17      1.19
        |       1.23      1.23      1.24      1.28      1.33      1.35
        |       1.37      1.38      1.43      1.48      1.49      1.52
        |       1.57      1.62      1.62      1.64      1.68      1.70
        |       1.72      1.74      1.75      1.77      1.83      1.83
        |       1.87      1.88      1.90      1.92      1.95      1.98
        |       2.01      2.03      2.04      2.05      2.12      2.14
        |       2.15      2.16      2.17      2.17      2.25      2.32
        |       2.38      2.42      2.44      2.44      4.36      4.36
        |       4.47      4.47      4.48      4.48      4.54      4.58
        |       4.59      4.59      4.61      4.61      4.64      5.39
        |       5.55      5.57      5.60
        | Vibrational zero-point energy:    +0.30279961 hartree  = 
        |                                       +190.01 kcal/mol = 
        |                                         +8.24 eV       = 
        |                                     +66456.83 cm^-1 
        | V0 + zero-point energy (V1)  :  -882.97655639 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 |  4.815E+06 | 1.787E-134 |  3.389E+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 | 5.235E-125 |  9.927E+14 | 3.533E-100 |  6.699E+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 |  -883.06314086 |  -883.02099550 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.TS_3A_3B.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:39 |
                                                            | Elapsed time: 32.4 msecs |
                                                            ----------------------------
