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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_BPA_R03 
   -------------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_BPA_R03.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       |     -807.47018240 |     -807.49804510 *
             ---------------------------------------------------
              * 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) = -807.49804510 hartree
          min(V1) = -807.20957938 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  |  181.01 |    245.12  |    1   |   C1  |   -316.72  
          -------------------------------------------------------------------------------------
          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): -807.49804510 hartree
        | Total mass [root]     : 245.1178 amu
        | Total mass            : 245.1178 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    +0.99003372   +0.63638485   -0.25614795  [ 12.000 amu]
        |    C    +1.98653818   +0.84548616   -1.21050873  [ 12.000 amu]
        |    C    +3.12419290   +0.04859363   -1.27069833  [ 12.000 amu]
        |    C    +3.30365608   -0.97260480   -0.35674760  [ 12.000 amu]
        |    C    +2.35492775   -1.15980469   +0.67168081  [ 12.000 amu]
        |    C    +1.17932859   -0.39463506   +0.64934641  [ 12.000 amu]
        |    H    +1.88154459   +1.63446412   -1.94156146  [  1.008 amu]
        |    H    +3.86367581   +0.22229308   -2.04366813  [  1.008 amu]
        |    O    +4.35418943   -1.81295749   -0.37624403  [ 15.995 amu]
        |    H    +2.41431922   -2.05417501   +1.27129842  [  1.008 amu]
        |    H    +0.42211889   -0.60540107   +1.39290157  [  1.008 amu]
        |    C    -0.25998650   +1.51514263   -0.14465913  [ 12.000 amu]
        |    C    -1.50084507   +0.62293536   -0.04985596  [ 12.000 amu]
        |    C    -0.08524224   +2.40591279   +1.09499195  [ 12.000 amu]
        |    C    -0.43696249   +2.43731111   -1.36076024  [ 12.000 amu]
        |    C    -2.46438463   +0.75652514   +0.94227737  [ 12.000 amu]
        |    C    -3.59313147   -0.04858931   +0.97624943  [ 12.000 amu]
        |    C    -3.78214836   -1.01551651   +0.00300817  [ 12.000 amu]
        |    C    -2.83053845   -1.16872766   -0.99908475  [ 12.000 amu]
        |    C    -1.71086569   -0.35843277   -1.01575739  [ 12.000 amu]
        |    H    -2.34752381   +1.49825953   +1.71965376  [  1.008 amu]
        |    H    -4.33205341   +0.06480217   +1.75748803  [  1.008 amu]
        |    O    -4.90078625   -1.78318597   +0.07531972  [ 15.995 amu]
        |    H    -2.96238522   -1.92640514   -1.76329312  [  1.008 amu]
        |    H    -0.97310416   -0.50582547   -1.79495501  [  1.008 amu]
        |    H    -0.91221099   +3.10964455   +1.20001301  [  1.008 amu]
        |    H    -0.01172626   +1.81629075   +2.00896973  [  1.008 amu]
        |    H    +0.83330571   +2.98536524   +0.99678268  [  1.008 amu]
        |    H    -1.36805843   +2.99414717   -1.25736488  [  1.008 amu]
        |    H    +0.37691529   +3.16025903   -1.43655950  [  1.008 amu]
        |    H    -0.48821587   +1.87376833   -2.29260952  [  1.008 amu]
        |    H    -4.90837113   -2.41082006   -0.64673520  [  1.008 amu]
        |    H    +4.97196083   -1.55059716   -1.05909556  [  1.008 amu]
        |    O    +3.36611708   -0.21025576   +2.17139084  [ 15.995 amu]
        |    H    +3.15001852   +0.69111955   +1.90629554  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +4.425E+06  +1.430E+07  +1.540E+07  [ 9.751E+20]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |    -316.72     29.06     40.44     49.31     85.69    112.10
        |     123.12    157.08    180.66    196.83    233.87    270.64
        |     281.09    318.61    334.95    341.49    342.93    359.36
        |     384.54    394.08    408.83    420.92    430.07    440.38
        |     484.59    506.43    549.74    576.08    597.23    652.55
        |     657.53    664.31    738.15    762.85    779.53    795.80
        |     836.78    840.67    855.18    864.01    869.67    905.09
        |     948.38    959.28    969.15    980.44    996.55    999.39
        |    1034.37   1037.79   1043.34   1117.05   1126.19   1148.63
        |    1151.73   1184.37   1196.90   1205.80   1214.85   1221.75
        |    1271.73   1281.35   1316.38   1327.10   1331.97   1338.95
        |    1373.34   1384.56   1409.10   1429.87   1460.27   1483.90
        |    1495.37   1504.16   1518.61   1521.72   1560.79   1573.97
        |    1627.48   1656.35   1668.17   1696.67   3049.02   3052.87
        |    3124.22   3128.06   3134.05   3136.45   3177.65   3185.83
        |    3199.19   3210.23   3212.24   3226.70   3228.50   3247.17
        |    3840.74   3909.33   3919.53
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.04      0.06      0.07      0.12      0.16
        |       0.18      0.22      0.26      0.28      0.33      0.39
        |       0.40      0.46      0.48      0.49      0.49      0.51
        |       0.55      0.56      0.58      0.60      0.61      0.63
        |       0.69      0.72      0.79      0.82      0.85      0.93
        |       0.94      0.95      1.06      1.09      1.11      1.14
        |       1.20      1.20      1.22      1.24      1.24      1.29
        |       1.36      1.37      1.39      1.40      1.42      1.43
        |       1.48      1.48      1.49      1.60      1.61      1.64
        |       1.65      1.69      1.71      1.72      1.74      1.75
        |       1.82      1.83      1.88      1.90      1.90      1.91
        |       1.96      1.98      2.01      2.04      2.09      2.12
        |       2.14      2.15      2.17      2.18      2.23      2.25
        |       2.33      2.37      2.38      2.43      4.36      4.36
        |       4.47      4.47      4.48      4.48      4.54      4.55
        |       4.57      4.59      4.59      4.61      4.62      4.64
        |       5.49      5.59      5.60
        | Vibrational zero-point energy:    +0.28846572 hartree  = 
        |                                       +181.01 kcal/mol = 
        |                                         +7.85 eV       = 
        |                                     +63310.91 cm^-1 
        | V0 + zero-point energy (V1)  :  -807.20957938 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 |  4.542E+06 | 1.580E-127 |  7.645E+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 | 7.896E-118 |  3.821E+15 |  5.329E-93 |  2.578E+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 |  -807.29743645 |  -807.25529109 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:43 |
                                                            | Elapsed time: 24.8 msecs |
                                                            ----------------------------
