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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)   : 13:23:40
  Python interpreter version: 3.10.12
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   ------------------------------
    Analysis of STRUC: TS_R01_1B 
   ------------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_R01_1B.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) = -807.48116270 hartree
          min(V1) = -807.19276999 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  |  180.97 |    245.12  |    1   |   C1  |   -666.31  
          -------------------------------------------------------------------------------------
          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(3)
        | Number of atoms       : 35
        | Number of electrons   : 131
        | Vibrational DOFs      : 99
        | Charge                : 0
        | Multiplicity          : 2
        | Electronic energy (V0): -807.48116270 hartree
        | Total mass [root]     : 245.1178 amu
        | Total mass            : 245.1178 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    +1.15740430   +0.51268900   -0.86294486  [ 12.000 amu]
        |    C    +2.43018621   +1.12809253   -0.63628516  [ 12.000 amu]
        |    C    +3.49695467   +0.40158355   -0.17242231  [ 12.000 amu]
        |    C    +3.39996285   -0.98443603   -0.02134438  [ 12.000 amu]
        |    C    +2.22818237   -1.64187932   -0.41701214  [ 12.000 amu]
        |    C    +1.16015402   -0.92676198   -0.88050311  [ 12.000 amu]
        |    H    +2.52173641   +2.18924492   -0.81883450  [  1.008 amu]
        |    H    +4.43443364   +0.90207955   +0.04384492  [  1.008 amu]
        |    O    +4.42188299   -1.74739416   +0.44912728  [ 15.995 amu]
        |    H    +2.20111318   -2.72286896   -0.38292003  [  1.008 amu]
        |    H    +0.27507085   -1.43871465   -1.23407754  [  1.008 amu]
        |    C    +0.10776994   +0.97913191   +0.86284462  [ 12.000 amu]
        |    C    -1.23285097   +0.44483598   +0.55234624  [ 12.000 amu]
        |    C    +0.83408598   +0.32105232   +2.00764668  [ 12.000 amu]
        |    C    +0.21805093   +2.48544954   +0.90523026  [ 12.000 amu]
        |    C    -1.58214632   -0.88273403   +0.83253287  [ 12.000 amu]
        |    C    -2.81365742   -1.40543603   +0.48316510  [ 12.000 amu]
        |    C    -3.75309609   -0.61331622   -0.16552356  [ 12.000 amu]
        |    C    -3.44225108   +0.70830313   -0.45043149  [ 12.000 amu]
        |    C    -2.20776752   +1.22071451   -0.09378349  [ 12.000 amu]
        |    H    -0.87795006   -1.53002803   +1.33443246  [  1.008 amu]
        |    H    -3.04621632   -2.43764308   +0.72039630  [  1.008 amu]
        |    O    -4.97717910   -1.07299132   -0.53157186  [ 15.995 amu]
        |    H    -4.17812900   +1.32856276   -0.94357729  [  1.008 amu]
        |    H    -2.00571457   +2.25877196   -0.31679835  [  1.008 amu]
        |    H    +0.28792136   +0.48149406   +2.94252112  [  1.008 amu]
        |    H    +0.95903138   -0.75173917   +1.87626384  [  1.008 amu]
        |    H    +1.82747832   +0.75152451   +2.12458526  [  1.008 amu]
        |    H    -0.48596097   +2.89995197   +1.63319340  [  1.008 amu]
        |    H    +1.22047260   +2.78369266   +1.20916812  [  1.008 amu]
        |    H    +0.01380004   +2.94489327   -0.06114737  [  1.008 amu]
        |    H    -5.06900890   -1.98953622   -0.27256395  [  1.008 amu]
        |    H    +5.17314050   -1.19021942   +0.65093460  [  1.008 amu]
        |    O    +0.38259989   +1.17337275   -1.80193276  [ 15.995 amu]
        |    H    -0.52209603   +0.85514463   -1.74009698  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +3.756E+06  +1.305E+07  +1.420E+07  [ 6.961E+20]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |    -666.31     33.07     59.06     66.82     89.93    169.22
        |     171.18    188.53    223.38    237.76    250.47    268.67
        |     288.56    332.79    337.86    347.44    350.62    361.88
        |     368.01    402.04    405.39    435.18    449.99    461.56
        |     467.59    483.27    503.71    514.67    564.55    646.55
        |     661.91    665.89    708.54    753.84    765.79    787.90
        |     800.11    826.46    834.68    855.02    867.21    935.40
        |     944.96    966.40    967.15    969.08    994.71   1005.20
        |    1014.50   1036.02   1095.22   1125.31   1134.11   1147.79
        |    1176.06   1177.12   1198.32   1202.91   1214.68   1231.28
        |    1247.97   1315.64   1318.01   1329.51   1336.08   1353.62
        |    1373.28   1378.41   1408.83   1421.44   1476.41   1485.03
        |    1487.28   1500.56   1504.45   1520.95   1528.90   1565.65
        |    1581.50   1639.77   1649.54   1683.28   3036.19   3039.40
        |    3111.97   3116.33   3142.41   3150.50   3177.24   3178.14
        |    3201.66   3213.13   3218.44   3225.56   3227.07   3230.46
        |    3835.46   3917.70   3918.70
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.05      0.08      0.10      0.13      0.24
        |       0.24      0.27      0.32      0.34      0.36      0.38
        |       0.41      0.48      0.48      0.50      0.50      0.52
        |       0.53      0.57      0.58      0.62      0.64      0.66
        |       0.67      0.69      0.72      0.74      0.81      0.92
        |       0.95      0.95      1.01      1.08      1.09      1.13
        |       1.14      1.18      1.19      1.22      1.24      1.34
        |       1.35      1.38      1.38      1.39      1.42      1.44
        |       1.45      1.48      1.57      1.61      1.62      1.64
        |       1.68      1.68      1.71      1.72      1.74      1.76
        |       1.78      1.88      1.88      1.90      1.91      1.94
        |       1.96      1.97      2.01      2.03      2.11      2.12
        |       2.13      2.15      2.15      2.17      2.19      2.24
        |       2.26      2.34      2.36      2.41      4.34      4.35
        |       4.45      4.46      4.49      4.50      4.54      4.54
        |       4.58      4.59      4.60      4.61      4.61      4.62
        |       5.48      5.60      5.60
        | Vibrational zero-point energy:    +0.28839271 hartree  = 
        |                                       +180.97 kcal/mol = 
        |                                         +7.85 eV       = 
        |                                     +63294.88 cm^-1 
        | V0 + zero-point energy (V1)  :  -807.19276999 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  5.502E+02 |   3.713E+27 |  3.837E+06 | 3.287E-128 |  1.472E+05 |  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 | 1.388E-118 |  6.217E+14 |  9.367E-94 |  4.195E+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 |  -807.27891260 |  -807.23676724 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.TS_R01_1B.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:40 |
                                                            | Elapsed time: 28.8 msecs |
                                                            ----------------------------
