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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_3B_R12 
   ------------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_3B_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) = -882.70122950 hartree
          min(V1) = -882.41321186 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  |  180.73 |    261.11  |    1   |   C1  |  -1362.40  
          -------------------------------------------------------------------------------------
          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(17)O(4)
        | Number of atoms       : 36
        | Number of electrons   : 139
        | Vibrational DOFs      : 102
        | Charge                : 0
        | Multiplicity          : 2
        | Electronic energy (V0): -882.70122950 hartree
        | Total mass [root]     : 261.1127 amu
        | Total mass            : 261.1127 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    O    -4.73150834   -1.62890541   -0.99361961  [ 15.995 amu]
        |    C    -3.66179354   -0.85320514   -0.67759871  [ 12.000 amu]
        |    C    -2.62413483   -0.60742681   -1.56899452  [ 12.000 amu]
        |    C    -1.55948386   +0.18677740   -1.18562179  [ 12.000 amu]
        |    C    -1.49185908   +0.75808977   +0.08219661  [ 12.000 amu]
        |    C    -2.54106889   +0.49956413   +0.95581949  [ 12.000 amu]
        |    C    -3.61562721   -0.29501429   +0.58920955  [ 12.000 amu]
        |    C    -0.31190924   +1.66824359   +0.43619745  [ 12.000 amu]
        |    C    -0.50562673   +3.00122758   -0.30102280  [ 12.000 amu]
        |    C    -0.23891285   +1.97228088   +1.94041787  [ 12.000 amu]
        |    C    +0.99471868   +0.98091945   +0.03924346  [ 12.000 amu]
        |    C    +1.97697990   +1.56357702   -0.75212782  [ 12.000 amu]
        |    C    +3.16136075   +0.89812913   -1.05957052  [ 12.000 amu]
        |    C    +3.40545156   -0.37407405   -0.58534461  [ 12.000 amu]
        |    C    +2.43678945   -0.99026723   +0.21566464  [ 12.000 amu]
        |    C    +1.27366012   -0.30602186   +0.47437300  [ 12.000 amu]
        |    O    +4.55923488   -1.01610301   -0.87899619  [ 15.995 amu]
        |    H    -4.63626394   -1.96034883   -1.88604266  [  1.008 amu]
        |    H    -2.64459094   -1.04295148   -2.56161476  [  1.008 amu]
        |    H    -0.75337179   +0.35394086   -1.88944037  [  1.008 amu]
        |    H    -2.53583933   +0.91386074   +1.95407026  [  1.008 amu]
        |    H    -4.42131262   -0.49339292   +1.28247691  [  1.008 amu]
        |    H    -1.46649050   +3.43044649   -0.01767405  [  1.008 amu]
        |    H    +0.27412070   +3.71884906   -0.04080864  [  1.008 amu]
        |    H    -0.50785667   +2.86561526   -1.38243998  [  1.008 amu]
        |    H    -0.19843426   +1.05869519   +2.53421226  [  1.008 amu]
        |    H    +0.65935914   +2.55225577   +2.15123301  [  1.008 amu]
        |    H    -1.09956474   +2.55531253   +2.27009451  [  1.008 amu]
        |    H    +1.82760572   +2.55553169   -1.15316165  [  1.008 amu]
        |    H    +3.91165078   +1.37229685   -1.67737686  [  1.008 amu]
        |    H    +4.53742321   -1.88147150   -0.46291444  [  1.008 amu]
        |    O    +2.70329655   -2.23411555   +0.67577232  [ 15.995 amu]
        |    H    +1.95994274   -2.50967491   +1.23243928  [  1.008 amu]
        |    O    +0.21360222   -1.89970807   +1.97790057  [ 15.995 amu]
        |    H    +0.38325809   -1.39698176   +2.78395125  [  1.008 amu]
        |    H    +0.46104989   -0.98567643   +1.10278607  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +5.493E+06  +1.401E+07  +1.568E+07  [ 1.207E+21]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |   -1362.40     14.72     35.88     45.76     87.61    104.59
        |     125.81    157.84    184.12    210.38    238.66    261.78
        |     271.06    285.25    303.88    308.12    330.57    336.48
        |     342.22    349.36    367.79    398.45    425.99    428.53
        |     434.87    466.78    489.31    504.64    514.99    571.33
        |     590.14    608.95    644.63    663.18    670.87    681.08
        |     719.13    758.70    767.60    780.70    819.52    839.05
        |     842.75    860.32    865.88    923.41    956.89    959.83
        |     975.72    992.97    997.04   1035.18   1041.53   1118.06
        |    1136.00   1145.70   1156.65   1184.17   1204.54   1212.72
        |    1215.31   1221.74   1245.07   1272.77   1295.74   1307.45
        |    1314.30   1330.75   1337.15   1374.27   1405.88   1409.71
        |    1428.28   1441.62   1483.24   1489.48   1498.00   1503.61
        |    1515.54   1518.11   1569.78   1575.49   1652.19   1666.78
        |    1687.42   1696.00   3051.30   3055.12   3128.18   3130.19
        |    3135.92   3138.85   3178.54   3199.98   3211.45   3213.91
        |    3227.61   3230.14   3696.26   3836.84   3866.24   3919.20
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.02      0.05      0.07      0.13      0.15
        |       0.18      0.23      0.26      0.30      0.34      0.37
        |       0.39      0.41      0.43      0.44      0.47      0.48
        |       0.49      0.50      0.53      0.57      0.61      0.61
        |       0.62      0.67      0.70      0.72      0.74      0.82
        |       0.84      0.87      0.92      0.95      0.96      0.97
        |       1.03      1.08      1.10      1.12      1.17      1.20
        |       1.20      1.23      1.24      1.32      1.37      1.37
        |       1.39      1.42      1.43      1.48      1.49      1.60
        |       1.62      1.64      1.65      1.69      1.72      1.73
        |       1.74      1.75      1.78      1.82      1.85      1.87
        |       1.88      1.90      1.91      1.96      2.01      2.02
        |       2.04      2.06      2.12      2.13      2.14      2.15
        |       2.17      2.17      2.24      2.25      2.36      2.38
        |       2.41      2.42      4.36      4.37      4.47      4.47
        |       4.48      4.49      4.54      4.57      4.59      4.59
        |       4.61      4.62      5.28      5.49      5.53      5.60
        | Vibrational zero-point energy:    +0.28801764 hartree  = 
        |                                       +180.73 kcal/mol = 
        |                                         +7.84 eV       = 
        |                                     +63212.57 cm^-1 
        | V0 + zero-point energy (V1)  :  -882.41321186 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  6.049E+02 |   4.082E+27 |  5.054E+06 | 1.112E-126 |  3.349E+06 |  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 | 6.802E-117 |  2.048E+16 |  4.590E-92 |  1.382E+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 |  -882.50265405 |  -882.46050869 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.TS_3B_R12.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:39 |
                                                            | Elapsed time: 30.3 msecs |
                                                            ----------------------------
