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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_3B_R14 
   ------------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_3B_R14.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) = -882.69519690 hartree
          min(V1) = -882.40784902 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  |  180.31 |    261.11  |    1   |   C1  |  -1298.95  
          -------------------------------------------------------------------------------------
          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(17)O(4)
        | Number of atoms       : 36
        | Number of electrons   : 139
        | Vibrational DOFs      : 102
        | Charge                : 0
        | Multiplicity          : 2
        | Electronic energy (V0): -882.69519690 hartree
        | Total mass [root]     : 261.1127 amu
        | Total mass            : 261.1127 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    O    +5.16302757   -1.37223589   -0.28086388  [ 15.995 amu]
        |    C    +3.99971904   -0.68628280   -0.13557983  [ 12.000 amu]
        |    C    +3.63536108   -0.06012938   +1.04454114  [ 12.000 amu]
        |    C    +2.43000912   +0.62636781   +1.12662654  [ 12.000 amu]
        |    C    +1.56258325   +0.71141715   +0.04686946  [ 12.000 amu]
        |    C    +1.95436464   +0.06884350   -1.13043514  [ 12.000 amu]
        |    C    +3.14588691   -0.62059029   -1.23067919  [ 12.000 amu]
        |    C    +0.22672330   +1.45441839   +0.10737944  [ 12.000 amu]
        |    C    +0.08454709   +2.26883927   +1.40289391  [ 12.000 amu]
        |    C    +0.16226190   +2.44146407   -1.07509068  [ 12.000 amu]
        |    C    -0.94946582   +0.46807528   +0.04743001  [ 12.000 amu]
        |    C    -2.26362375   +0.88755937   -0.07298716  [ 12.000 amu]
        |    C    -3.35549123   +0.04643203   -0.10090170  [ 12.000 amu]
        |    C    -3.15322059   -1.31745669   +0.01780189  [ 12.000 amu]
        |    C    -1.84888063   -1.78373558   +0.16631581  [ 12.000 amu]
        |    C    -0.77725811   -0.91057006   +0.18494851  [ 12.000 amu]
        |    O    -4.20279944   -2.17004994   -0.00457232  [ 15.995 amu]
        |    H    +5.66549949   -1.33087413   +0.53243062  [  1.008 amu]
        |    H    +4.29013031   -0.10165731   +1.90767349  [  1.008 amu]
        |    H    +2.18136576   +1.09966387   +2.06523713  [  1.008 amu]
        |    H    +1.30233223   +0.09072499   -1.99362921  [  1.008 amu]
        |    H    +3.43060977   -1.11098703   -2.15148979  [  1.008 amu]
        |    H    +0.90653569   +2.97905898   +1.50617178  [  1.008 amu]
        |    H    -0.84573309   +2.83440084   +1.38044159  [  1.008 amu]
        |    H    +0.06102005   +1.62671106   +2.28349852  [  1.008 amu]
        |    H    +0.12893593   +1.92523611   -2.03359322  [  1.008 amu]
        |    H    -0.71897592   +3.07515600   -0.99940024  [  1.008 amu]
        |    H    +1.04484798   +3.08196979   -1.06461860  [  1.008 amu]
        |    H    -4.36073678   +0.43286105   -0.19619623  [  1.008 amu]
        |    H    +0.21969300   -1.31556524   +0.30798655  [  1.008 amu]
        |    H    -3.86857671   -3.06410214   +0.09949170  [  1.008 amu]
        |    O    -1.72104794   -3.13868709   +0.28913675  [ 15.995 amu]
        |    H    -0.79866449   -3.37747080   +0.37144901  [  1.008 amu]
        |    O    -3.06031983   +3.22564597   -0.34283990  [ 15.995 amu]
        |    H    -3.23720822   +3.11767887   -1.28516854  [  1.008 amu]
        |    H    -2.54681948   +2.07481944   -0.10030716  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +5.950E+06  +1.407E+07  +1.820E+07  [ 1.524E+21]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |   -1298.95     22.44     40.31     54.40     78.70     98.83
        |     114.99    156.15    188.65    200.76    229.25    243.29
        |     256.99    269.59    285.30    293.48    311.19    320.90
        |     353.62    359.84    362.80    382.42    405.88    425.25
        |     429.03    432.62    468.02    474.54    499.20    515.25
        |     582.45    591.51    616.32    657.19    663.65    691.39
        |     730.91    762.93    769.83    784.58    824.80    839.51
        |     860.09    872.51    879.73    908.07    928.82    963.51
        |     972.43    986.49   1006.42   1041.17   1048.81   1096.63
        |    1122.00   1140.41   1148.91   1173.55   1182.07   1202.90
        |    1204.35   1222.14   1234.86   1245.63   1289.88   1303.07
        |    1319.45   1329.28   1337.32   1354.33   1377.03   1386.59
        |    1414.40   1437.39   1477.29   1482.01   1497.25   1508.73
        |    1520.10   1528.23   1560.73   1575.39   1661.07   1665.01
        |    1685.92   1695.53   3053.71   3062.38   3129.74   3136.82
        |    3145.89   3158.61   3180.73   3192.52   3203.08   3222.06
        |    3222.56   3229.80   3839.16   3872.34   3917.13   3928.36
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.03      0.06      0.08      0.11      0.14
        |       0.16      0.22      0.27      0.29      0.33      0.35
        |       0.37      0.39      0.41      0.42      0.44      0.46
        |       0.51      0.51      0.52      0.55      0.58      0.61
        |       0.61      0.62      0.67      0.68      0.71      0.74
        |       0.83      0.85      0.88      0.94      0.95      0.99
        |       1.04      1.09      1.10      1.12      1.18      1.20
        |       1.23      1.25      1.26      1.30      1.33      1.38
        |       1.39      1.41      1.44      1.49      1.50      1.57
        |       1.60      1.63      1.64      1.68      1.69      1.72
        |       1.72      1.75      1.77      1.78      1.84      1.86
        |       1.89      1.90      1.91      1.94      1.97      1.98
        |       2.02      2.05      2.11      2.12      2.14      2.16
        |       2.17      2.18      2.23      2.25      2.37      2.38
        |       2.41      2.42      4.37      4.38      4.47      4.48
        |       4.50      4.52      4.55      4.56      4.58      4.61
        |       4.61      4.62      5.49      5.54      5.60      5.62
        | Vibrational zero-point energy:    +0.28734788 hartree  = 
        |                                       +180.31 kcal/mol = 
        |                                         +7.82 eV       = 
        |                                     +63065.57 cm^-1 
        | V0 + zero-point energy (V1)  :  -882.40784902 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  6.049E+02 |   4.082E+27 |  5.678E+06 | 1.980E-126 |  2.932E+06 |  2.000E+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 | 1.360E-116 |  2.014E+16 |  9.177E-92 |  1.359E+41 
        | ---------------------------------------------------------------
        |            |          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 |  -882.49727562 |  -882.45513026 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.TS_3B_R14.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:39 |
                                                            | Elapsed time: 30.1 msecs |
                                                            ----------------------------
