 -------------------------------------------------------------
  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)   : 13:23:40
  Python interpreter version: 3.10.12
 -------------------------------------------------------------


   --------------------------------
    Analysis of STRUC: TS_5A_3B_w1 
   --------------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_5A_3B_w1.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) = -883.33247630 hartree
          min(V1) = -883.03049234 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  |  189.50 |    262.12  |    1   |   C1  |  -1394.95  
          -------------------------------------------------------------------------------------
          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): -883.33247630 hartree
        | Total mass [root]     : 262.1205 amu
        | Total mass            : 262.1205 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    +1.70885811   -0.59224130   +0.86101712  [ 12.000 amu]
        |    C    +1.83657461   +0.58385383   +0.11995027  [ 12.000 amu]
        |    C    +3.01096625   +0.75867210   -0.59642040  [ 12.000 amu]
        |    C    +4.02235684   -0.19431096   -0.57723870  [ 12.000 amu]
        |    C    +3.87291609   -1.35113786   +0.16925811  [ 12.000 amu]
        |    C    +2.70267365   -1.54845506   +0.89367241  [ 12.000 amu]
        |    C    +0.71011296   +1.62132664   +0.15831585  [ 12.000 amu]
        |    C    +0.70602643   +2.26296632   +1.55325303  [ 12.000 amu]
        |    O    +4.82297930   -2.32055820   +0.22820837  [ 15.995 amu]
        |    C    -0.61505790   +0.92745536   -0.16084371  [ 12.000 amu]
        |    C    -1.72793198   +1.01885949   +0.62929893  [ 12.000 amu]
        |    C    -2.91149057   +0.32138547   +0.29149267  [ 12.000 amu]
        |    C    -3.04466776   -0.39706741   -0.94468565  [ 12.000 amu]
        |    C    -1.86845258   -0.45639215   -1.74411183  [ 12.000 amu]
        |    C    -0.72314095   +0.18072692   -1.36070019  [ 12.000 amu]
        |    O    -4.12338387   -1.04846625   -1.15225232  [ 15.995 amu]
        |    O    -4.07460851   +0.58948085   +0.98973866  [ 15.995 amu]
        |    C    +0.91491044   +2.74417320   -0.86995495  [ 12.000 amu]
        |    O    -3.28285988   -2.17062654   +0.96426660  [ 15.995 amu]
        |    H    +5.57222904   -2.07059418   -0.31180888  [  1.008 amu]
        |    H    +4.92771022   -0.02980007   -1.15058258  [  1.008 amu]
        |    H    +3.16243627   +1.64769232   -1.19203332  [  1.008 amu]
        |    H    +0.79764048   -0.76964880   +1.41921852  [  1.008 amu]
        |    H    +2.58636816   -2.45616703   +1.46969236  [  1.008 amu]
        |    H    +1.68313418   +2.70329920   +1.75125540  [  1.008 amu]
        |    H    -0.03987447   +3.05630546   +1.62389358  [  1.008 amu]
        |    H    +0.50754333   +1.52972011   +2.33510789  [  1.008 amu]
        |    H    +0.98927017   +2.35838958   -1.88679103  [  1.008 amu]
        |    H    +0.06530906   +3.42585374   -0.83366262  [  1.008 amu]
        |    H    +1.81578293   +3.32013902   -0.65359275  [  1.008 amu]
        |    H    +0.15284092   +0.09605528   -1.99303697  [  1.008 amu]
        |    H    -1.91770995   -1.01337232   -2.67009378  [  1.008 amu]
        |    H    -2.74288176   -1.06468720   +0.71897770  [  1.008 amu]
        |    H    -1.74179057   +1.60931348   +1.53503015  [  1.008 amu]
        |    H    -3.85864450   -2.03276329   +0.13580108  [  1.008 amu]
        |    H    -4.78192582   +0.26754019   +0.41435299  [  1.008 amu]
        |    H    -3.84726111   -2.02445027   +1.72741231  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +5.002E+06  +1.586E+07  +1.783E+07  [ 1.414E+21]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |   -1394.95     27.40     38.05     43.92     87.11    109.95
        |     148.13    187.00    211.82    220.52    237.50    271.44
        |     294.54    303.73    331.07    340.49    346.45    348.44
        |     368.89    400.20    422.85    428.55    429.73    450.87
        |     493.33    501.06    516.95    542.06    554.44    567.09
        |     587.77    613.75    621.39    658.82    663.01    678.87
        |     754.79    767.24    776.33    827.38    836.20    861.40
        |     868.95    876.47    917.32    929.45    957.35    962.03
        |     972.02    997.70   1004.06   1023.78   1034.84   1042.18
        |    1104.77   1136.17   1140.33   1162.22   1186.02   1203.77
        |    1213.63   1217.03   1238.17   1259.32   1277.62   1312.54
        |    1316.23   1338.43   1366.90   1372.50   1397.11   1408.98
        |    1430.08   1440.66   1481.41   1493.75   1499.77   1502.21
        |    1516.37   1520.62   1533.84   1571.74   1584.40   1609.49
        |    1663.97   1665.58   1694.47   1700.87   2889.84   3050.26
        |    3054.68   3126.26   3129.80   3136.54   3137.20   3180.03
        |    3188.01   3192.12   3218.01   3220.91   3222.24   3223.20
        |    3752.96   3898.21   3917.68
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.04      0.05      0.06      0.12      0.16
        |       0.21      0.27      0.30      0.32      0.34      0.39
        |       0.42      0.43      0.47      0.49      0.50      0.50
        |       0.53      0.57      0.60      0.61      0.61      0.64
        |       0.71      0.72      0.74      0.77      0.79      0.81
        |       0.84      0.88      0.89      0.94      0.95      0.97
        |       1.08      1.10      1.11      1.18      1.20      1.23
        |       1.24      1.25      1.31      1.33      1.37      1.38
        |       1.39      1.43      1.44      1.46      1.48      1.49
        |       1.58      1.62      1.63      1.66      1.70      1.72
        |       1.73      1.74      1.77      1.80      1.83      1.88
        |       1.88      1.91      1.95      1.96      2.00      2.01
        |       2.04      2.06      2.12      2.14      2.14      2.15
        |       2.17      2.17      2.19      2.25      2.27      2.30
        |       2.38      2.38      2.42      2.43      4.13      4.36
        |       4.37      4.47      4.47      4.48      4.48      4.55
        |       4.56      4.56      4.60      4.60      4.61      4.61
        |       5.37      5.57      5.60
        | Vibrational zero-point energy:    +0.30198396 hartree  = 
        |                                       +189.50 kcal/mol = 
        |                                         +8.22 eV       = 
        |                                     +66277.82 cm^-1 
        | V0 + zero-point energy (V1)  :  -883.03049234 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 |  5.469E+06 | 9.971E-134 |  7.970E+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 | 3.318E-124 |  2.652E+15 |  2.239E-99 |  1.790E+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 |  -883.11800459 |  -883.07585923 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.TS_5A_3B_w1.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:40 |
                                                            | Elapsed time: 32.6 msecs |
                                                            ----------------------------
