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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_4A_5B_w1 
   --------------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_4A_5B_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       |     -959.77625290 |     -959.80599510 *
             ---------------------------------------------------
              * 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) = -959.80599510 hartree
          min(V1) = -959.47868353 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  |  205.39 |    280.13  |    1   |   C1  |  -1509.76  
          -------------------------------------------------------------------------------------
          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): -959.80599510 hartree
        | Total mass [root]     : 280.1310 amu
        | Total mass            : 280.1310 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    -1.05924325   -1.42877192   +1.13688190  [ 12.000 amu]
        |    C    -1.87561474   -0.88135112   -0.00435696  [ 12.000 amu]
        |    C    -1.24357279   -1.20551270   -1.33333521  [ 12.000 amu]
        |    C    -0.04192533   -1.74066667   -1.48022792  [ 12.000 amu]
        |    C    +0.81804620   -2.10456713   -0.32410622  [ 12.000 amu]
        |    C    +0.14746827   -1.95634591   +1.00328978  [ 12.000 amu]
        |    C    -2.11626718   +0.67412080   +0.15424953  [ 12.000 amu]
        |    C    -3.06097838   +1.16364068   -0.95450346  [ 12.000 amu]
        |    O    +1.95700134   -0.79881145   -0.29877332  [ 15.995 amu]
        |    C    -0.77036913   +1.40170187   +0.09700079  [ 12.000 amu]
        |    C    +0.00879022   +1.59298450   +1.23856510  [ 12.000 amu]
        |    C    +1.24554174   +2.21585601   +1.19403709  [ 12.000 amu]
        |    C    +1.74272206   +2.68129397   -0.01606679  [ 12.000 amu]
        |    C    +0.98797614   +2.50657435   -1.16659174  [ 12.000 amu]
        |    C    -0.24323347   +1.87575308   -1.10115380  [ 12.000 amu]
        |    O    +2.95490893   +3.28808930   -0.01249021  [ 15.995 amu]
        |    C    -2.83944966   +0.95489849   +1.48117488  [ 12.000 amu]
        |    O    +1.56270644   -3.15377435   -0.48253778  [ 15.995 amu]
        |    H    +3.19463553   +3.53882749   -0.90441927  [  1.008 amu]
        |    H    +1.83041440   +2.35211668   +2.09320511  [  1.008 amu]
        |    H    -0.34104140   +1.24380284   +2.19858126  [  1.008 amu]
        |    H    -0.79197448   +1.75104229   -2.02253725  [  1.008 amu]
        |    H    +1.36308918   +2.85563085   -2.12152132  [  1.008 amu]
        |    H    -3.01381992   +2.02680033   +1.57786045  [  1.008 amu]
        |    H    -3.80009428   +0.44449192   +1.49484404  [  1.008 amu]
        |    H    -2.28400751   +0.63224172   +2.35846906  [  1.008 amu]
        |    H    -4.02486296   +0.66807373   -0.86399278  [  1.008 amu]
        |    H    -2.69031486   +0.97543011   -1.95934355  [  1.008 amu]
        |    H    -3.21177012   +2.23876579   -0.85355047  [  1.008 amu]
        |    H    -1.85549193   -1.00454775   -2.20329495  [  1.008 amu]
        |    H    +0.36699964   -1.97868117   -2.45296737  [  1.008 amu]
        |    H    +0.68872077   -2.36272808   +1.84889559  [  1.008 amu]
        |    H    -1.53727757   -1.40555719   +2.10794159  [  1.008 amu]
        |    H    +1.60253143   -0.05475600   +0.20109418  [  1.008 amu]
        |    H    +2.58227660   -2.96373017   +0.19700498  [  1.008 amu]
        |    O    -3.17457788   -1.47584884   +0.04099065  [ 15.995 amu]
        |    H    -3.06597938   -2.42222854   -0.05773519  [  1.008 amu]
        |    O    +3.42550472   -2.34219454   +0.73402290  [ 15.995 amu]
        |    H    +2.81254733   -1.36194898   +0.25457670  [  1.008 amu]
        |    H    +4.26417278   -2.49150641   +0.29977985  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +8.590E+06  +9.079E+06  +1.444E+07  [ 1.126E+21]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |   -1509.76     40.45     56.97     66.14     73.41     80.88
        |     136.03    147.14    207.20    214.28    239.46    258.43
        |     282.37    289.86    308.74    320.41    332.05    347.72
        |     354.02    359.88    380.34    396.71    417.05    419.81
        |     429.62    443.20    457.07    492.47    504.64    511.32
        |     518.64    552.86    570.55    585.06    594.49    636.09
        |     647.44    665.15    670.25    717.94    747.21    757.75
        |     775.65    784.51    796.12    839.99    859.64    869.52
        |     878.63    927.65    946.15    950.18    964.77    974.63
        |     988.28    998.85   1027.95   1039.19   1041.72   1048.47
        |    1097.94   1103.63   1140.58   1147.62   1188.78   1202.15
        |    1207.42   1217.31   1222.92   1245.16   1276.68   1282.97
        |    1322.66   1326.26   1334.37   1336.52   1374.42   1398.89
        |    1411.41   1416.81   1423.35   1435.97   1480.96   1492.11
        |    1504.86   1511.22   1518.75   1543.74   1545.03   1575.59
        |    1654.00   1662.70   1693.59   1724.72   1771.04   1906.35
        |    3070.17   3074.11   3144.36   3147.58   3159.93   3164.08
        |    3186.49   3191.01   3196.49   3211.55   3215.67   3222.12
        |    3234.74   3236.19   3814.87   3900.99   3916.47   3944.81
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.06      0.08      0.09      0.10      0.12
        |       0.19      0.21      0.30      0.31      0.34      0.37
        |       0.40      0.41      0.44      0.46      0.47      0.50
        |       0.51      0.51      0.54      0.57      0.60      0.60
        |       0.61      0.63      0.65      0.70      0.72      0.73
        |       0.74      0.79      0.82      0.84      0.85      0.91
        |       0.93      0.95      0.96      1.03      1.07      1.08
        |       1.11      1.12      1.14      1.20      1.23      1.24
        |       1.26      1.33      1.35      1.36      1.38      1.39
        |       1.41      1.43      1.47      1.49      1.49      1.50
        |       1.57      1.58      1.63      1.64      1.70      1.72
        |       1.73      1.74      1.75      1.78      1.83      1.83
        |       1.89      1.90      1.91      1.91      1.96      2.00
        |       2.02      2.03      2.03      2.05      2.12      2.13
        |       2.15      2.16      2.17      2.21      2.21      2.25
        |       2.36      2.38      2.42      2.47      2.53      2.73
        |       4.39      4.39      4.50      4.50      4.52      4.52
        |       4.56      4.56      4.57      4.59      4.60      4.61
        |       4.62      4.63      5.45      5.58      5.60      5.64
        | Vibrational zero-point energy:    +0.32731157 hartree  = 
        |                                       +205.39 kcal/mol = 
        |                                         +8.91 eV       = 
        |                                     +71836.59 cm^-1 
        | V0 + zero-point energy (V1)  :  -959.47868353 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 |  4.881E+06 | 2.971E-145 |  1.060E+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 | 9.747E-136 |  3.479E+15 | 6.578E-111 |  2.348E+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 |  -959.56645205 |  -959.52430669 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:43 |
                                                            | Elapsed time: 31.7 msecs |
                                                            ----------------------------
