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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_3A_3B_w2 
   --------------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_3A_3B_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) = -1036.20965760 hartree
          min(V1) = -1035.85638604 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  |  221.68 |    298.14  |    1   |   C1  |   -896.93  
          -------------------------------------------------------------------------------------
          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): -1036.20965760 hartree
        | Total mass [root]     : 298.1416 amu
        | Total mass            : 298.1416 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    -1.78018809   -0.23856022   -1.23699214  [ 12.000 amu]
        |    C    -1.65718120   +0.87679781   -0.40594259  [ 12.000 amu]
        |    C    -2.64310357   +1.04571629   +0.55735116  [ 12.000 amu]
        |    C    -3.69706768   +0.15179138   +0.69753132  [ 12.000 amu]
        |    C    -3.79594426   -0.94734105   -0.14016148  [ 12.000 amu]
        |    C    -2.82179700   -1.14285834   -1.11449380  [ 12.000 amu]
        |    C    -0.45511462   +1.82646145   -0.56293912  [ 12.000 amu]
        |    C    -0.40886714   +2.31242448   -2.02320301  [ 12.000 amu]
        |    O    -4.80066971   -1.85626125   -0.05820557  [ 15.995 amu]
        |    C    +0.83642348   +1.08592863   -0.17630351  [ 12.000 amu]
        |    C    +1.53431477   +0.34352285   -1.07067138  [ 12.000 amu]
        |    C    +2.66875135   -0.45239244   -0.73527055  [ 12.000 amu]
        |    C    +3.28338743   -0.15430128   +0.52497688  [ 12.000 amu]
        |    C    +2.65152386   +0.59281340   +1.46206266  [ 12.000 amu]
        |    C    +1.29815330   +1.11237703   +1.23870840  [ 12.000 amu]
        |    O    +4.52602053   -0.63989465   +0.74431411  [ 15.995 amu]
        |    O    +3.55856268   -0.85994456   -1.76341196  [ 15.995 amu]
        |    C    -0.63150916   +3.08528421   +0.29518041  [ 12.000 amu]
        |    O    +0.25803369   +0.29793941   +2.09018502  [ 15.995 amu]
        |    H    -5.39939834   -1.61386111   +0.64789739  [  1.008 amu]
        |    H    -4.44259604   +0.31714561   +1.46700617  [  1.008 amu]
        |    H    -2.59880928   +1.88156517   +1.23931876  [  1.008 amu]
        |    H    -1.02665829   -0.43381751   -1.98786643  [  1.008 amu]
        |    H    -2.89638192   -1.99798251   -1.77257863  [  1.008 amu]
        |    H    -1.32052095   +2.86373676   -2.25797379  [  1.008 amu]
        |    H    +0.44656422   +2.97251150   -2.16959724  [  1.008 amu]
        |    H    -0.33172036   +1.50136477   -2.74423815  [  1.008 amu]
        |    H    -0.72479929   +2.86527724   +1.35710988  [  1.008 amu]
        |    H    +0.23055841   +3.74004017   +0.16378698  [  1.008 amu]
        |    H    -1.52173227   +3.63470865   -0.01395478  [  1.008 amu]
        |    H    +1.17151435   +2.08967876   +1.70028266  [  1.008 amu]
        |    H    +3.15639341   +0.82183912   +2.39169685  [  1.008 amu]
        |    H    +1.88990839   -1.81868286   -0.37472290  [  1.008 amu]
        |    H    +1.22859401   +0.30819283   -2.10984222  [  1.008 amu]
        |    H    +4.80882094   -1.03215519   -0.08942016  [  1.008 amu]
        |    H    +3.92084956   -0.08006761   -2.18872547  [  1.008 amu]
        |    H    +0.68430121   +0.15146648   +2.93773482  [  1.008 amu]
        |    O    -0.52929784   -1.86943481   +1.16994867  [ 15.995 amu]
        |    H    -0.20580628   -0.94777330   +1.55258063  [  1.008 amu]
        |    H    -1.26042756   -1.68271766   +0.56538765  [  1.008 amu]
        |    O    +1.32458338   -2.69928050   -0.11727606  [ 15.995 amu]
        |    H    +1.91152576   -3.28419163   +0.36251642  [  1.008 amu]
        |    H    +0.33997436   -2.29931006   +0.57312145  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +6.677E+06  +1.559E+07  +1.736E+07  [ 1.807E+21]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |    -896.93     34.75     43.22     51.29     67.87     87.49
        |     105.96    128.59    146.38    167.46    172.56    200.01
        |     216.35    247.84    256.38    279.18    296.42    309.96
        |     323.40    343.54    351.59    354.08    375.99    392.08
        |     406.37    410.64    415.24    422.56    431.38    444.29
        |     465.19    469.73    514.31    515.22    540.29    557.31
        |     578.50    587.00    605.55    632.60    650.97    657.76
        |     664.79    673.09    720.99    737.17    766.41    774.47
        |     794.37    817.21    842.03    860.32    872.65    892.37
        |     897.57    937.81    960.42    963.46    978.79   1006.69
        |    1031.09   1041.84   1052.56   1053.89   1118.90   1132.68
        |    1138.14   1145.63   1188.28   1196.90   1205.59   1221.26
        |    1225.91   1238.79   1262.95   1265.12   1271.65   1293.16
        |    1320.99   1329.16   1333.40   1342.22   1369.26   1376.69
        |    1410.89   1429.04   1432.27   1478.89   1493.63   1498.59
        |    1504.53   1511.57   1543.02   1550.79   1571.84   1606.71
        |    1631.47   1662.26   1684.53   1689.85   1726.96   1739.08
        |    1918.77   2305.68   3055.01   3059.26   3101.00   3126.38
        |    3131.76   3144.10   3146.19   3181.40   3188.33   3197.55
        |    3208.37   3223.60   3235.31   3756.64   3797.71   3839.46
        |    3866.74   3916.79   3928.34
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.05      0.06      0.07      0.10      0.13
        |       0.15      0.18      0.21      0.24      0.25      0.29
        |       0.31      0.35      0.37      0.40      0.42      0.44
        |       0.46      0.49      0.50      0.51      0.54      0.56
        |       0.58      0.59      0.59      0.60      0.62      0.64
        |       0.67      0.67      0.74      0.74      0.77      0.80
        |       0.83      0.84      0.87      0.90      0.93      0.94
        |       0.95      0.96      1.03      1.05      1.10      1.11
        |       1.14      1.17      1.20      1.23      1.25      1.28
        |       1.28      1.34      1.37      1.38      1.40      1.44
        |       1.47      1.49      1.50      1.51      1.60      1.62
        |       1.63      1.64      1.70      1.71      1.72      1.75
        |       1.75      1.77      1.81      1.81      1.82      1.85
        |       1.89      1.90      1.91      1.92      1.96      1.97
        |       2.02      2.04      2.05      2.11      2.14      2.14
        |       2.15      2.16      2.21      2.22      2.25      2.30
        |       2.33      2.38      2.41      2.42      2.47      2.49
        |       2.74      3.30      4.37      4.37      4.43      4.47
        |       4.48      4.49      4.50      4.55      4.56      4.57
        |       4.59      4.61      4.63      5.37      5.43      5.49
        |       5.53      5.60      5.62
        | Vibrational zero-point energy:    +0.35327156 hartree  = 
        |                                       +221.68 kcal/mol = 
        |                                         +9.61 eV       = 
        |                                     +77534.15 cm^-1 
        | V0 + zero-point energy (V1)  : -1035.85638604 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 |  6.182E+06 | 5.756E-156 |  1.792E+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 | 2.626E-146 |  8.178E+16 | 1.772E-121 |  5.519E+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 | -1035.94713562 | -1035.90499026 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.TS_3A_3B_w2.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:39 |
                                                            | Elapsed time: 43.6 msecs |
                                                            ----------------------------
