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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: TS_2A_2B_w2 
   --------------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_2A_2B_w2.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) = -1036.19491700 hartree
          min(V1) = -1035.83910774 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  |  223.27 |    298.14  |    1   |   C1  |   -565.99  
          -------------------------------------------------------------------------------------
          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(22)O(6)
        | Number of atoms       : 43
        | Number of electrons   : 160
        | Vibrational DOFs      : 123
        | Charge                : 0
        | Multiplicity          : 1
        | Electronic energy (V0): -1036.19491700 hartree
        | Total mass [root]     : 298.1416 amu
        | Total mass            : 298.1416 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    -2.37024127   +0.42951759   +1.08761465  [ 12.000 amu]
        |    C    -1.58479250   +1.00016353   +0.09129256  [ 12.000 amu]
        |    C    -1.89805131   +0.67146609   -1.22491257  [ 12.000 amu]
        |    C    -2.94373575   -0.18353965   -1.53901258  [ 12.000 amu]
        |    C    -3.71664794   -0.73691861   -0.52310949  [ 12.000 amu]
        |    C    -3.41846892   -0.42917401   +0.79586645  [ 12.000 amu]
        |    C    -0.41061889   +1.94411130   +0.37207999  [ 12.000 amu]
        |    C    -0.64549649   +3.23458813   -0.43486774  [ 12.000 amu]
        |    O    -4.75729496   -1.57596552   -0.76376808  [ 15.995 amu]
        |    C    +0.90911268   +1.24904295   -0.01559845  [ 12.000 amu]
        |    C    +1.24171012   -0.05043797   +0.52486572  [ 12.000 amu]
        |    C    +2.60118709   -0.61681824   +0.37426618  [ 12.000 amu]
        |    C    +3.41573339   +0.06722982   -0.65300144  [ 12.000 amu]
        |    C    +2.99572653   +1.18066312   -1.26880447  [ 12.000 amu]
        |    C    +1.73705868   +1.79015847   -0.94950474  [ 12.000 amu]
        |    O    +0.69449376   -0.40444141   +1.82208148  [ 15.995 amu]
        |    O    +2.61194641   -2.11016431   +0.04586491  [ 15.995 amu]
        |    O    +4.67726413   -0.42469370   -0.84093148  [ 15.995 amu]
        |    C    -0.35972643   +2.40001369   +1.84152584  [ 12.000 amu]
        |    H    -4.88081029   -1.67740657   -1.70725777  [  1.008 amu]
        |    H    -3.15896072   -0.41599006   -2.57597870  [  1.008 amu]
        |    H    -1.29209637   +1.06277377   -2.03160325  [  1.008 amu]
        |    H    -2.16470367   +0.64374451   +2.12591785  [  1.008 amu]
        |    H    -4.01783390   -0.86173505   +1.58522387  [  1.008 amu]
        |    H    -1.60302404   +3.66597238   -0.14166659  [  1.008 amu]
        |    H    +0.13411646   +3.96741675   -0.22738940  [  1.008 amu]
        |    H    -0.67276181   +3.06646315   -1.50932526  [  1.008 amu]
        |    H    -0.29141498   +1.57694475   +2.54554209  [  1.008 amu]
        |    H    +0.50958210   +3.04269188   +1.98256234  [  1.008 amu]
        |    H    -1.25063943   +2.97942333   +2.09116671  [  1.008 amu]
        |    H    +1.46543386   +2.68067726   -1.49232562  [  1.008 amu]
        |    H    +3.65284289   +1.65226547   -1.98845828  [  1.008 amu]
        |    H    +3.15446567   -0.67613320   +1.32857392  [  1.008 amu]
        |    H    +0.22570807   -1.10424436   -0.41142175  [  1.008 amu]
        |    H    +4.67326727   -1.34435927   -0.56868454  [  1.008 amu]
        |    H    +1.19291290   +0.04294935   +2.51158638  [  1.008 amu]
        |    H    +2.26611316   -2.17690267   -0.85074174  [  1.008 amu]
        |    O    -0.31435570   -1.96413638   -0.67994521  [ 15.995 amu]
        |    H    -1.22433983   -1.68537890   -0.82699042  [  1.008 amu]
        |    H    -0.03610120   -2.62510664   +0.44127313  [  1.008 amu]
        |    O    +0.51188827   -2.92077651   +1.36316169  [ 15.995 amu]
        |    H    +0.49333018   -2.03453455   +1.83144841  [  1.008 amu]
        |    H    +1.43714207   -2.87932161   +0.98135319  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +7.119E+06  +1.453E+07  +1.742E+07  [ 1.802E+21]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |    -565.99     25.77     40.55     65.98     72.34     99.88
        |     118.68    136.59    157.29    162.42    211.09    217.67
        |     233.32    259.73    271.90    290.79    296.23    303.65
        |     333.47    336.79    345.14    358.75    365.01    374.93
        |     414.37    422.06    431.67    434.94    438.64    475.20
        |     484.04    498.84    505.68    526.72    529.38    575.57
        |     586.23    594.41    597.40    652.22    662.99    667.32
        |     677.93    698.38    723.16    758.75    782.86    803.00
        |     813.83    838.52    851.47    858.15    870.37    915.47
        |     919.47    931.89    947.28    958.10    980.83   1001.77
        |    1022.37   1038.94   1042.21   1045.65   1104.64   1136.33
        |    1143.29   1155.86   1185.20   1197.69   1203.53   1220.89
        |    1221.98   1229.56   1248.95   1260.21   1277.81   1292.61
        |    1314.10   1319.35   1333.56   1341.75   1378.69   1392.08
        |    1404.78   1427.11   1438.07   1451.86   1479.74   1493.92
        |    1504.65   1515.96   1545.77   1571.77   1598.53   1616.83
        |    1662.69   1691.70   1714.30   1737.66   1754.02   1849.88
        |    2265.91   2904.57   3056.94   3062.62   3080.36   3123.60
        |    3134.00   3149.04   3178.96   3180.66   3200.57   3209.56
        |    3215.21   3230.54   3237.68   3248.72   3799.95   3814.40
        |    3820.95   3878.43   3916.15
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.04      0.06      0.09      0.10      0.14
        |       0.17      0.20      0.22      0.23      0.30      0.31
        |       0.33      0.37      0.39      0.42      0.42      0.43
        |       0.48      0.48      0.49      0.51      0.52      0.54
        |       0.59      0.60      0.62      0.62      0.63      0.68
        |       0.69      0.71      0.72      0.75      0.76      0.82
        |       0.84      0.85      0.85      0.93      0.95      0.95
        |       0.97      1.00      1.03      1.08      1.12      1.15
        |       1.16      1.20      1.22      1.23      1.24      1.31
        |       1.31      1.33      1.35      1.37      1.40      1.43
        |       1.46      1.49      1.49      1.49      1.58      1.62
        |       1.63      1.65      1.69      1.71      1.72      1.75
        |       1.75      1.76      1.79      1.80      1.83      1.85
        |       1.88      1.89      1.91      1.92      1.97      1.99
        |       2.01      2.04      2.06      2.08      2.12      2.14
        |       2.15      2.17      2.21      2.25      2.29      2.31
        |       2.38      2.42      2.45      2.48      2.51      2.64
        |       3.24      4.15      4.37      4.38      4.40      4.47
        |       4.48      4.50      4.54      4.55      4.58      4.59
        |       4.60      4.62      4.63      4.64      5.43      5.45
        |       5.46      5.54      5.60
        | Vibrational zero-point energy:    +0.35580926 hartree  = 
        |                                       +223.27 kcal/mol = 
        |                                         +9.68 eV       = 
        |                                     +78091.11 cm^-1 
        | V0 + zero-point energy (V1)  : -1035.83910774 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  7.381E+02 |   4.981E+27 |  6.175E+06 | 2.217E-157 |  1.015E+07 |  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 | 1.010E-147 |  4.624E+16 | 6.817E-123 |  3.120E+41 
        | ---------------------------------------------------------------
        |            |          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 | -1035.92931893 | -1035.88717357 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.TS_2A_2B_w2.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:39 |
                                                            | Elapsed time: 43.8 msecs |
                                                            ----------------------------
