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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)   : 13:23:39
  Python interpreter version: 3.10.12
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   ------------------------
    Analysis of STRUC: R12 
   ------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.R12.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) = -806.26688000 hartree
          min(V1) = -805.99819309 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  168.60 |    243.10  |    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(15)O(3)
        | Number of atoms       : 33
        | Number of electrons   : 129
        | Vibrational DOFs      : 93
        | Charge                : 0
        | Multiplicity          : 2
        | Electronic energy (V0): -806.26688000 hartree
        | Total mass [root]     : 243.1021 amu
        | Total mass            : 243.1021 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    O    -4.68140922   -1.92581938   -0.38311349  [ 15.995 amu]
        |    C    -3.61832634   -1.08751299   -0.26150176  [ 12.000 amu]
        |    C    -2.60602269   -1.01753769   -1.21156114  [ 12.000 amu]
        |    C    -1.54754977   -0.14729576   -1.02814459  [ 12.000 amu]
        |    C    -1.46061291   +0.67584517   +0.09220823  [ 12.000 amu]
        |    C    -2.48448444   +0.58877185   +1.02805894  [ 12.000 amu]
        |    C    -3.55230013   -0.28007052   +0.86194967  [ 12.000 amu]
        |    C    -0.28907149   +1.65416224   +0.21751812  [ 12.000 amu]
        |    C    -0.49142841   +2.77744710   -0.80900662  [ 12.000 amu]
        |    C    -0.20778904   +2.29189694   +1.61192715  [ 12.000 amu]
        |    C    +1.01550106   +0.89492192   -0.01737267  [ 12.000 amu]
        |    C    +2.03293148   +1.29833677   -0.88087901  [ 12.000 amu]
        |    C    +3.20319283   +0.55948152   -1.02518302  [ 12.000 amu]
        |    C    +3.40038182   -0.60946787   -0.31364499  [ 12.000 amu]
        |    C    +2.39835857   -1.04663145   +0.56330156  [ 12.000 amu]
        |    C    +1.28490224   -0.26981385   +0.66136167  [ 12.000 amu]
        |    O    +4.54103435   -1.32297478   -0.46434052  [ 15.995 amu]
        |    H    -4.60919987   -2.42010975   -1.19908245  [  1.008 amu]
        |    H    -2.64237377   -1.64770899   -2.09312759  [  1.008 amu]
        |    H    -0.76142117   -0.11770929   -1.77260503  [  1.008 amu]
        |    H    -2.46380667   +1.20257716   +1.91738619  [  1.008 amu]
        |    H    -4.33940583   -0.33964197   +1.60106624  [  1.008 amu]
        |    H    -1.45671224   +3.25338003   -0.63627993  [  1.008 amu]
        |    H    +0.28108779   +3.54267370   -0.71887823  [  1.008 amu]
        |    H    -0.48457844   +2.39607281   -1.83013908  [  1.008 amu]
        |    H    -0.12775669   +1.53368894   +2.39121874  [  1.008 amu]
        |    H    +0.67655099   +2.92650684   +1.66874458  [  1.008 amu]
        |    H    -1.08010696   +2.91445528   +1.81610747  [  1.008 amu]
        |    H    +1.91763287   +2.20088004   -1.46506239  [  1.008 amu]
        |    H    +3.97902138   +0.88679742   -1.70325042  [  1.008 amu]
        |    H    +4.49308197   -2.09812091   +0.09999238  [  1.008 amu]
        |    O    +2.63178149   -2.20915376   +1.23957016  [ 15.995 amu]
        |    H    +1.87309718   -2.41722059   +1.78475747  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +4.641E+06  +1.317E+07  +1.528E+07  [ 9.339E+20]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |      13.56     34.27     45.52     98.88    145.32    175.95
        |     217.30    242.78    275.85    277.60    292.20    297.70
        |     310.19    329.41    338.34    344.78    349.92    390.25
        |     420.01    424.63    429.16    460.87    478.89    492.12
        |     511.40    567.25    581.99    598.78    651.21    662.86
        |     674.16    741.88    760.81    775.79    807.36    837.28
        |     839.04    859.95    866.35    915.70    956.61    960.81
        |     974.06    986.71    998.09   1035.41   1042.85   1112.90
        |    1121.52   1150.44   1153.37   1186.97   1205.52   1209.21
        |    1221.51   1224.89   1273.24   1289.45   1299.86   1315.46
        |    1331.55   1338.90   1384.72   1405.37   1409.98   1428.60
        |    1462.67   1483.24   1493.85   1501.96   1515.10   1519.02
        |    1553.03   1573.56   1631.60   1667.88   1692.32   1695.81
        |    3049.20   3052.98   3126.02   3128.98   3135.25   3136.85
        |    3177.16   3200.41   3209.79   3211.55   3226.87   3228.21
        |    3874.27   3916.99   3920.08
        | Vibrational zero-point energies [kcal/mol]:
        |       0.02      0.05      0.07      0.14      0.21      0.25
        |       0.31      0.35      0.39      0.40      0.42      0.43
        |       0.44      0.47      0.48      0.49      0.50      0.56
        |       0.60      0.61      0.61      0.66      0.68      0.70
        |       0.73      0.81      0.83      0.86      0.93      0.95
        |       0.96      1.06      1.09      1.11      1.15      1.20
        |       1.20      1.23      1.24      1.31      1.37      1.37
        |       1.39      1.41      1.43      1.48      1.49      1.59
        |       1.60      1.64      1.65      1.70      1.72      1.73
        |       1.75      1.75      1.82      1.84      1.86      1.88
        |       1.90      1.91      1.98      2.01      2.02      2.04
        |       2.09      2.12      2.14      2.15      2.17      2.17
        |       2.22      2.25      2.33      2.38      2.42      2.42
        |       4.36      4.36      4.47      4.47      4.48      4.48
        |       4.54      4.58      4.59      4.59      4.61      4.61
        |       5.54      5.60      5.60
        | Vibrational zero-point energy:    +0.26868691 hartree  = 
        |                                       +168.60 kcal/mol = 
        |                                         +7.31 eV       = 
        |                                     +58969.96 cm^-1 
        | V0 + zero-point energy (V1)  :  -805.99819309 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  5.434E+02 |   3.667E+27 |  4.445E+06 | 1.315E-118 |  5.083E+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 | 6.353E-109 |  2.455E+15 |  4.287E-84 |  1.657E+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 |  -806.08563267 |  -806.04348731 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.R12.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:39 |
                                                            | Elapsed time: 25.9 msecs |
                                                            ----------------------------
