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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_3A_3B_w1 
   --------------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_3A_3B_w1.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       |     -959.74831920 |     -959.77971030 *
             ---------------------------------------------------
              * 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) = -959.77971030 hartree
          min(V1) = -959.45286928 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  |  205.10 |    280.13  |    1   |   C1  |  -1704.80  
          -------------------------------------------------------------------------------------
          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(20)O(5)
        | Number of atoms       : 40
        | Number of electrons   : 150
        | Vibrational DOFs      : 114
        | Charge                : 0
        | Multiplicity          : 1
        | Electronic energy (V0): -959.77971030 hartree
        | Total mass [root]     : 280.1310 amu
        | Total mass            : 280.1310 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    -1.88148305   -0.27537100   -1.00406638  [ 12.000 amu]
        |    C    -1.72823936   +0.79287330   -0.11902391  [ 12.000 amu]
        |    C    -2.74902526   +1.01465606   +0.79126199  [ 12.000 amu]
        |    C    -3.88340143   +0.21062213   +0.82224518  [ 12.000 amu]
        |    C    -4.01399541   -0.83766493   -0.07179549  [ 12.000 amu]
        |    C    -3.00037461   -1.07977976   -0.99242913  [ 12.000 amu]
        |    C    -0.46748473   +1.66013067   -0.20394846  [ 12.000 amu]
        |    C    -0.46217995   +2.35514227   -1.57371345  [ 12.000 amu]
        |    O    -5.09804506   -1.65956226   -0.09338555  [ 15.995 amu]
        |    C    +0.77643394   +0.79563479   -0.00384272  [ 12.000 amu]
        |    C    +1.77062917   +0.67366810   -0.90862479  [ 12.000 amu]
        |    C    +2.93238083   -0.13755552   -0.65285854  [ 12.000 amu]
        |    C    +3.25146183   -0.33124560   +0.73909277  [ 12.000 amu]
        |    C    +2.28335376   -0.22014119   +1.68714850  [ 12.000 amu]
        |    C    +0.92538920   +0.04504445   +1.25980008  [ 12.000 amu]
        |    O    +4.51223471   -0.67207052   +1.05194532  [ 15.995 amu]
        |    O    +4.05165140   -0.02811927   -1.50980642  [ 15.995 amu]
        |    C    -0.45578004   +2.77325765   +0.85655709  [ 12.000 amu]
        |    O    +0.16525569   -1.43679036   +0.97577834  [ 15.995 amu]
        |    H    -5.71953774   -1.38617159   +0.58059513  [  1.008 amu]
        |    H    -4.66473974   +0.40854738   +1.54763808  [  1.008 amu]
        |    H    -2.68259918   +1.82505051   +1.50350678  [  1.008 amu]
        |    H    -1.08747375   -0.50125851   -1.70506108  [  1.008 amu]
        |    H    -3.10037410   -1.90712089   -1.68152951  [  1.008 amu]
        |    H    -1.36467750   +2.95783003   -1.67554735  [  1.008 amu]
        |    H    +0.40025668   +3.01618874   -1.67570405  [  1.008 amu]
        |    H    -0.44864252   +1.64092983   -2.39628854  [  1.008 amu]
        |    H    -0.48851061   +2.38650563   +1.87498333  [  1.008 amu]
        |    H    +0.45835514   +3.35746489   +0.75379476  [  1.008 amu]
        |    H    -1.30482425   +3.44616971   +0.72684344  [  1.008 amu]
        |    H    +0.26176237   +0.37580148   +2.05105716  [  1.008 amu]
        |    H    +2.50513840   -0.40761654   +2.72788999  [  1.008 amu]
        |    H    +2.22452649   -1.41298218   -0.87499219  [  1.008 amu]
        |    H    +1.70412205   +1.13642930   -1.88492242  [  1.008 amu]
        |    H    +5.01485878   -0.62889600   +0.22929809  [  1.008 amu]
        |    H    +4.30755704   +0.89356004   -1.57521351  [  1.008 amu]
        |    H    +0.30978635   -1.94565431   +1.77673860  [  1.008 amu]
        |    O    +1.45694599   -2.30062601   -0.87366215  [ 15.995 amu]
        |    H    +0.79726900   -1.95897040   +0.04367893  [  1.008 amu]
        |    H    +1.93015757   -3.10747747   -0.67006742  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +5.114E+06  +1.608E+07  +1.749E+07  [ 1.438E+21]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |   -1704.80     21.34     35.40     61.71     84.89    111.86
        |     141.22    165.85    191.23    202.28    227.11    241.82
        |     276.41    285.27    305.82    308.51    327.48    339.02
        |     342.26    353.22    367.09    381.80    394.72    422.01
        |     430.84    435.82    456.63    471.76    502.71    515.42
        |     531.91    541.92    551.39    583.76    593.49    628.38
        |     660.67    663.29    671.57    701.84    720.95    743.29
        |     764.97    777.45    810.05    821.04    832.27    859.88
        |     869.72    907.10    923.40    942.44    960.54    965.67
        |    1000.29   1007.62   1033.29   1043.19   1066.87   1110.46
        |    1133.78   1144.53   1170.64   1175.33   1185.89   1204.75
        |    1215.84   1224.61   1245.19   1268.03   1276.75   1280.34
        |    1296.39   1315.90   1316.95   1337.23   1344.09   1369.13
        |    1381.40   1409.16   1422.99   1429.54   1456.67   1483.77
        |    1497.71   1501.26   1514.08   1521.58   1527.07   1575.72
        |    1627.17   1633.49   1668.22   1696.37   1717.61   1800.23
        |    3050.99   3055.35   3125.38   3128.65   3135.33   3137.91
        |    3164.21   3177.48   3194.94   3207.11   3219.03   3219.68
        |    3221.83   3786.12   3859.51   3876.53   3918.98   3927.89
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.03      0.05      0.09      0.12      0.16
        |       0.20      0.24      0.27      0.29      0.32      0.35
        |       0.40      0.41      0.44      0.44      0.47      0.48
        |       0.49      0.50      0.52      0.55      0.56      0.60
        |       0.62      0.62      0.65      0.67      0.72      0.74
        |       0.76      0.77      0.79      0.83      0.85      0.90
        |       0.94      0.95      0.96      1.00      1.03      1.06
        |       1.09      1.11      1.16      1.17      1.19      1.23
        |       1.24      1.30      1.32      1.35      1.37      1.38
        |       1.43      1.44      1.48      1.49      1.53      1.59
        |       1.62      1.64      1.67      1.68      1.70      1.72
        |       1.74      1.75      1.78      1.81      1.83      1.83
        |       1.85      1.88      1.88      1.91      1.92      1.96
        |       1.97      2.01      2.03      2.04      2.08      2.12
        |       2.14      2.15      2.16      2.18      2.18      2.25
        |       2.33      2.34      2.38      2.43      2.46      2.57
        |       4.36      4.37      4.47      4.47      4.48      4.49
        |       4.52      4.54      4.57      4.58      4.60      4.60
        |       4.61      5.41      5.52      5.54      5.60      5.62
        | Vibrational zero-point energy:    +0.32684102 hartree  = 
        |                                       +205.10 kcal/mol = 
        |                                         +8.89 eV       = 
        |                                     +71733.31 cm^-1 
        | V0 + zero-point energy (V1)  :  -959.45286928 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  6.722E+02 |   4.536E+27 |  5.516E+06 | 1.189E-144 |  2.578E+06 |  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 | 4.409E-135 |  9.560E+15 | 2.975E-110 |  6.451E+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 |  -959.54159224 |  -959.49944688 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:43 |
                                                            | Elapsed time: 31.3 msecs |
                                                            ----------------------------
