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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)   : 13:23:38
  Python interpreter version: 3.10.12
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   -----------------------
    Analysis of STRUC: 2A 
   -----------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.2A.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) = -883.36418310 hartree
          min(V1) = -883.05424621 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  194.49 |    262.12  |    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(18)O(4)
        | Number of atoms       : 37
        | Number of electrons   : 140
        | Vibrational DOFs      : 105
        | Charge                : 0
        | Multiplicity          : 1
        | Electronic energy (V0): -883.36418310 hartree
        | Total mass [root]     : 262.1205 amu
        | Total mass            : 262.1205 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    -0.09651585   +1.36508035   -2.45353184  [ 12.000 amu]
        |    C    -0.00685316   +1.32120739   -1.06736509  [ 12.000 amu]
        |    C    +1.25995422   +1.44456000   -0.50515317  [ 12.000 amu]
        |    C    +2.39167698   +1.60156315   -1.28585674  [ 12.000 amu]
        |    C    +2.27699428   +1.64276017   -2.66945491  [ 12.000 amu]
        |    C    +1.02458810   +1.52472429   -3.25110267  [ 12.000 amu]
        |    C    -1.22704025   +1.19718094   -0.14736001  [ 12.000 amu]
        |    C    -1.44534937   +2.57156448   +0.50864048  [ 12.000 amu]
        |    O    +3.34950776   +1.79237261   -3.49123568  [ 15.995 amu]
        |    C    -0.95257043   +0.11281505   +0.89509073  [ 12.000 amu]
        |    C    -0.41660102   -1.23996863   +0.45150825  [ 12.000 amu]
        |    C    -0.74816684   -2.33018388   +1.45771577  [ 12.000 amu]
        |    C    -0.41743949   -1.92398058   +2.86418342  [ 12.000 amu]
        |    C    -0.58016406   -0.64873556   +3.21955092  [ 12.000 amu]
        |    C    -0.96974290   +0.33432604   +2.21718271  [ 12.000 amu]
        |    O    -0.81561939   -1.70011655   -0.82965738  [ 15.995 amu]
        |    O    -0.07202992   -3.53153466   +1.16487512  [ 15.995 amu]
        |    O    -0.07939755   -2.90591259   +3.71394243  [ 15.995 amu]
        |    C    -2.51885170   +0.88058725   -0.92312205  [ 12.000 amu]
        |    H    +4.14797777   +1.85895164   -2.96844193  [  1.008 amu]
        |    H    +3.36530568   +1.68937910   -0.81692856  [  1.008 amu]
        |    H    +1.36890833   +1.40857148   +0.57243422  [  1.008 amu]
        |    H    -1.05632208   +1.26834060   -2.94085438  [  1.008 amu]
        |    H    +0.93970164   +1.55334478   -4.32872968  [  1.008 amu]
        |    H    -1.59083896   +3.31813248   -0.27195951  [  1.008 amu]
        |    H    -2.33175786   +2.57294867   +1.14538311  [  1.008 amu]
        |    H    -0.58657646   +2.87797846   +1.10463167  [  1.008 amu]
        |    H    -2.41535063   +0.02274329   -1.58396410  [  1.008 amu]
        |    H    -3.32705071   +0.68723520   -0.21751181  [  1.008 amu]
        |    H    -2.81519812   +1.72986173   -1.54062202  [  1.008 amu]
        |    H    -1.23467535   +1.31235319   +2.59340534  [  1.008 amu]
        |    H    -0.44205254   -0.34317651   +4.24682539  [  1.008 amu]
        |    H    -1.84016752   -2.49925309   +1.41767613  [  1.008 amu]
        |    H    +0.67514439   -1.16613142   +0.38157849  [  1.008 amu]
        |    H    +0.11691051   -3.68910395   +3.18903520  [  1.008 amu]
        |    H    -1.77295380   -1.73988187   -0.84898361  [  1.008 amu]
        |    H    -0.12544048   -3.66981852   +0.21705041  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +5.153E+06  +1.420E+07  +1.558E+07  [ 1.141E+21]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |      34.07     38.20     56.20     74.13    111.88    147.44
        |     184.58    226.87    254.97    269.00    278.29    300.60
        |     304.94    315.81    331.58    339.40    344.80    348.06
        |     375.80    397.40    424.31    431.19    447.41    458.49
        |     474.32    494.39    517.09    530.74    544.61    571.62
        |     593.15    628.37    645.76    662.94    680.21    761.42
        |     776.49    840.19    853.79    862.58    865.39    873.12
        |     918.19    928.55    950.10    963.37    979.35    999.16
        |    1028.78   1036.23   1042.28   1077.62   1124.47   1138.04
        |    1146.65   1147.59   1163.52   1185.10   1205.04   1214.67
        |    1217.95   1249.87   1259.92   1275.07   1279.79   1297.94
        |    1314.79   1327.11   1336.83   1370.36   1379.19   1393.81
        |    1402.78   1412.44   1424.08   1426.40   1475.13   1484.89
        |    1497.20   1501.76   1513.40   1536.10   1571.88   1667.49
        |    1682.20   1696.14   1762.38   2919.19   3035.75   3050.62
        |    3058.78   3124.25   3128.56   3140.30   3151.05   3175.55
        |    3194.79   3210.88   3213.21   3227.35   3227.50   3825.92
        |    3878.00   3887.00   3920.64
        | Vibrational zero-point energies [kcal/mol]:
        |       0.05      0.05      0.08      0.11      0.16      0.21
        |       0.26      0.32      0.36      0.38      0.40      0.43
        |       0.44      0.45      0.47      0.49      0.49      0.50
        |       0.54      0.57      0.61      0.62      0.64      0.66
        |       0.68      0.71      0.74      0.76      0.78      0.82
        |       0.85      0.90      0.92      0.95      0.97      1.09
        |       1.11      1.20      1.22      1.23      1.24      1.25
        |       1.31      1.33      1.36      1.38      1.40      1.43
        |       1.47      1.48      1.49      1.54      1.61      1.63
        |       1.64      1.64      1.66      1.69      1.72      1.74
        |       1.74      1.79      1.80      1.82      1.83      1.86
        |       1.88      1.90      1.91      1.96      1.97      1.99
        |       2.01      2.02      2.04      2.04      2.11      2.12
        |       2.14      2.15      2.16      2.20      2.25      2.38
        |       2.40      2.42      2.52      4.17      4.34      4.36
        |       4.37      4.47      4.47      4.49      4.50      4.54
        |       4.57      4.59      4.59      4.61      4.61      5.47
        |       5.54      5.56      5.60
        | Vibrational zero-point energy:    +0.30993689 hartree  = 
        |                                       +194.49 kcal/mol = 
        |                                         +8.43 eV       = 
        |                                     +68023.28 cm^-1 
        | V0 + zero-point energy (V1)  :  -883.05424621 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  6.084E+02 |   4.106E+27 |  4.912E+06 | 1.576E-137 |  5.732E+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 | 4.709E-128 |  1.713E+15 | 3.178E-103 |  1.156E+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 |  -883.14134578 |  -883.09920042 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.2A.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:38 |
                                                            | Elapsed time: 32.3 msecs |
                                                            ----------------------------
