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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)   : 13:23:42
  Python interpreter version: 3.10.12
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   -----------------------
    Analysis of STRUC: 4B 
   -----------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.4B.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       |     -806.89221970 |     -806.91119290 *
             ---------------------------------------------------
              * 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) = -806.91119290 hartree
          min(V1) = -806.63072899 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  175.99 |    244.11  |    1   |   C1  
          ------------------------------------------------------------------------
          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(16)O(3)
        | Number of atoms       : 34
        | Number of electrons   : 130
        | Vibrational DOFs      : 96
        | Charge                : 0
        | Multiplicity          : 1
        | Electronic energy (V0): -806.91119290 hartree
        | Total mass [root]     : 244.1099 amu
        | Total mass            : 244.1099 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    +1.15758103   -0.10116664   +1.10637431  [ 12.000 amu]
        |    C    +0.99932625   +0.79352895   -0.03635277  [ 12.000 amu]
        |    C    +1.99937493   +0.91288645   -0.92426227  [ 12.000 amu]
        |    C    +3.18835892   +0.06203777   -0.84275811  [ 12.000 amu]
        |    C    +3.31891626   -0.87722996   +0.30388085  [ 12.000 amu]
        |    C    +2.25077345   -0.84001754   +1.31129309  [ 12.000 amu]
        |    C    -0.28642268   +1.61497287   -0.09120351  [ 12.000 amu]
        |    C    -0.26927047   +2.60096296   +1.08805333  [ 12.000 amu]
        |    O    +4.52809050   -1.29056316   +0.81098065  [ 15.995 amu]
        |    C    -1.47605231   +0.65164279   -0.03271008  [ 12.000 amu]
        |    C    -1.49152559   -0.46588744   -0.86353117  [ 12.000 amu]
        |    C    -2.55919970   -1.34465244   -0.87793100  [ 12.000 amu]
        |    C    -3.65179023   -1.12229217   -0.04860658  [ 12.000 amu]
        |    C    -3.65665601   -0.01791008   +0.78847214  [ 12.000 amu]
        |    C    -2.57811219   +0.85242355   +0.79065818  [ 12.000 amu]
        |    O    -4.72794491   -1.95077406   -0.01538885  [ 15.995 amu]
        |    C    -0.40206064   +2.43332346   -1.38430684  [ 12.000 amu]
        |    O    +2.98857780   -1.36641117   -0.96844202  [ 15.995 amu]
        |    H    -4.59804906   -2.67195047   -0.63061205  [  1.008 amu]
        |    H    -2.53839993   -2.20980058   -1.53091869  [  1.008 amu]
        |    H    -0.64195466   -0.66619350   -1.50484661  [  1.008 amu]
        |    H    -2.61292032   +1.70161590   +1.45857798  [  1.008 amu]
        |    H    -4.50644782   +0.14920833   +1.43591591  [  1.008 amu]
        |    H    -1.36039941   +2.95223694   -1.39770194  [  1.008 amu]
        |    H    +0.38690452   +3.18407481   -1.45310255  [  1.008 amu]
        |    H    -0.35484982   +1.79594068   -2.26716302  [  1.008 amu]
        |    H    -0.27460782   +2.09405107   +2.05270075  [  1.008 amu]
        |    H    +0.63114014   +3.21277243   +1.03422099  [  1.008 amu]
        |    H    -1.12934378   +3.27013962   +1.05066385  [  1.008 amu]
        |    H    +1.96362502   +1.64833703   -1.71548237  [  1.008 amu]
        |    H    +4.09229604   +0.40168132   -1.33721948  [  1.008 amu]
        |    H    +2.39218496   -1.41711684   +2.21468738  [  1.008 amu]
        |    H    +0.36130876   -0.12485152   +1.83907511  [  1.008 amu]
        |    H    +5.08949905   -1.54324909   +0.07637380  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +4.229E+06  +1.339E+07  +1.515E+07  [ 8.576E+20]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |      35.33     41.84     51.17     96.98    150.51    193.63
        |     215.72    232.50    244.94    269.11    292.02    299.68
        |     325.51    339.09    342.53    344.37    385.74    413.49
        |     429.17    433.12    467.53    491.42    497.64    539.77
        |     568.69    580.76    640.33    660.72    663.85    698.75
        |     735.22    763.25    779.93    797.94    841.99    842.95
        |     860.50    867.09    895.31    927.35    948.21    962.02
        |     981.02   1000.10   1003.27   1020.83   1028.25   1040.19
        |    1050.34   1093.27   1129.90   1136.00   1144.16   1171.15
        |    1188.94   1205.12   1214.07   1217.04   1267.42   1277.47
        |    1313.68   1313.98   1336.32   1347.63   1373.57   1399.64
        |    1410.72   1428.41   1435.68   1483.50   1490.36   1494.40
        |    1502.21   1517.08   1519.91   1569.52   1657.51   1666.09
        |    1694.96   1735.37   3051.03   3057.63   3126.68   3132.32
        |    3138.30   3140.19   3157.14   3178.94   3200.60   3200.91
        |    3210.71   3218.33   3224.66   3226.68   3900.51   3918.00
        | Vibrational zero-point energies [kcal/mol]:
        |       0.05      0.06      0.07      0.14      0.22      0.28
        |       0.31      0.33      0.35      0.38      0.42      0.43
        |       0.47      0.48      0.49      0.49      0.55      0.59
        |       0.61      0.62      0.67      0.70      0.71      0.77
        |       0.81      0.83      0.92      0.94      0.95      1.00
        |       1.05      1.09      1.11      1.14      1.20      1.21
        |       1.23      1.24      1.28      1.33      1.36      1.38
        |       1.40      1.43      1.43      1.46      1.47      1.49
        |       1.50      1.56      1.62      1.62      1.64      1.67
        |       1.70      1.72      1.74      1.74      1.81      1.83
        |       1.88      1.88      1.91      1.93      1.96      2.00
        |       2.02      2.04      2.05      2.12      2.13      2.14
        |       2.15      2.17      2.17      2.24      2.37      2.38
        |       2.42      2.48      4.36      4.37      4.47      4.48
        |       4.49      4.49      4.51      4.54      4.58      4.58
        |       4.59      4.60      4.61      4.61      5.58      5.60
        | Vibrational zero-point energy:    +0.28046391 hartree  = 
        |                                       +175.99 kcal/mol = 
        |                                         +7.63 eV       = 
        |                                     +61554.71 cm^-1 
        | V0 + zero-point energy (V1)  :  -806.63072899 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  5.468E+02 |   3.690E+27 |  4.259E+06 | 1.226E-124 |  1.237E+05 |  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 | 2.854E-115 |  2.882E+14 |  1.926E-90 |  1.945E+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 |  -806.71614576 |  -806.67400040 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:42 |
                                                            | Elapsed time: 23.5 msecs |
                                                            ----------------------------
