 -------------------------------------------------------------
  Program version: Pilgrim vv2023.1a (2023-Jun-23)
 -------------------------------------------------------------
                                                            
          A Thermal Rate Constant Calculator and            
              Kinetic Monte Carlo Simulator                 
                                                            
 -------------------------------------------------------------
  Current date (YY-MM-DD)   : 2025-07-22
  Current time (HH:MM:SS)   : 13:23:39
  Python interpreter version: 3.10.12
 -------------------------------------------------------------


   -----------------------------
    Analysis of STRUC: TS_4A_4B 
   -----------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_4A_4B.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) = -883.28539880 hartree
          min(V1) = -882.98261018 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  |  190.00 |    262.12  |    1   |   C1  |   -483.32  
          -------------------------------------------------------------------------------------
          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): -883.28539880 hartree
        | Total mass [root]     : 262.1205 amu
        | Total mass            : 262.1205 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    +0.93917124   -0.27920428   -1.18159990  [ 12.000 amu]
        |    C    +0.79727558   +0.57452825   -0.00584004  [ 12.000 amu]
        |    C    +1.42063845   +0.13084657   +1.21179734  [ 12.000 amu]
        |    C    +2.47193226   -0.69856606   +1.12466142  [ 12.000 amu]
        |    C    +3.06091244   -1.06083664   -0.21455928  [ 12.000 amu]
        |    C    +1.98797113   -1.09437155   -1.27464541  [ 12.000 amu]
        |    C    -0.39011967   +1.53176204   +0.04306179  [ 12.000 amu]
        |    C    -0.34165513   +2.46791594   +1.25735688  [ 12.000 amu]
        |    O    +3.73534488   -2.29571269   -0.18397095  [ 15.995 amu]
        |    C    -1.61015458   +0.59239165   +0.12145762  [ 12.000 amu]
        |    C    -2.48526992   +0.42351671   -0.94497708  [ 12.000 amu]
        |    C    -3.56924799   -0.43686759   -0.86663013  [ 12.000 amu]
        |    C    -3.79760229   -1.16372494   +0.29225244  [ 12.000 amu]
        |    C    -2.92955188   -1.01963731   +1.36723389  [ 12.000 amu]
        |    C    -1.85716721   -0.15637743   +1.27340414  [ 12.000 amu]
        |    O    -4.83799726   -2.01979729   +0.43215170  [ 15.995 amu]
        |    C    -0.44179402   +2.42746432   -1.20110770  [ 12.000 amu]
        |    O    +3.91461805   -0.01597196   -0.43064267  [ 15.995 amu]
        |    H    -5.35600422   -2.03878814   -0.37235849  [  1.008 amu]
        |    H    -4.23689880   -0.53912203   -1.71427867  [  1.008 amu]
        |    H    -2.34002713   +0.96938907   -1.86575919  [  1.008 amu]
        |    H    -1.19424313   -0.07902659   +2.12363013  [  1.008 amu]
        |    H    -3.10535073   -1.59184439   +2.26741166  [  1.008 amu]
        |    H    +0.34270516   +3.17742106   -1.13572216  [  1.008 amu]
        |    H    -0.31785470   +1.88453960   -2.13661972  [  1.008 amu]
        |    H    -1.39770654   +2.94902229   -1.23655458  [  1.008 amu]
        |    H    -0.46326297   +1.95212877   +2.20642937  [  1.008 amu]
        |    H    +0.60643600   +3.00463521   +1.27246608  [  1.008 amu]
        |    H    -1.15352121   +3.19055533   +1.17895411  [  1.008 amu]
        |    H    +1.14936209   +0.58947743   +2.14908651  [  1.008 amu]
        |    H    +3.06550463   -0.96559333   +1.98947148  [  1.008 amu]
        |    H    +2.16202422   -1.71865879   -2.14115207  [  1.008 amu]
        |    H    +0.20331422   -0.20451459   -1.96875010  [  1.008 amu]
        |    H    +4.66275171   -2.05040839   -0.21919091  [  1.008 amu]
        |    H    +3.12637006   +1.13212084   -0.45653652  [  1.008 amu]
        |    O    +2.37117208   +1.90846854   -0.47690801  [ 15.995 amu]
        |    H    +2.29379778   +2.13615666   -1.40489716  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +4.841E+06  +1.394E+07  +1.590E+07  [ 1.073E+21]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |    -483.32     44.42     45.83     75.22    119.62    134.49
        |     170.82    196.61    218.75    231.95    255.24    264.46
        |     276.18    295.05    315.82    326.47    337.02    363.36
        |     371.92    394.54    411.51    428.06    432.78    438.46
        |     450.26    466.92    504.57    524.55    551.80    567.27
        |     585.70    592.85    660.76    663.82    683.91    705.77
        |     752.35    759.05    771.15    774.52    832.98    837.02
        |     863.85    870.67    929.87    950.79    973.17    976.31
        |     998.57   1005.91   1024.86   1034.56   1035.92   1041.43
        |    1085.78   1103.85   1128.67   1142.00   1149.91   1188.26
        |    1205.25   1205.96   1227.23   1229.80   1244.34   1281.88
        |    1318.65   1324.95   1329.58   1341.47   1362.73   1384.26
        |    1414.49   1423.19   1436.46   1454.92   1485.25   1504.42
        |    1506.20   1529.14   1536.35   1575.03   1588.15   1646.33
        |    1663.67   1692.60   1697.61   1733.30   3069.03   3073.78
        |    3143.64   3147.28   3159.99   3163.83   3184.03   3210.79
        |    3214.68   3215.90   3230.03   3231.37   3231.89   3247.26
        |    3878.27   3908.90   3916.78
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.06      0.07      0.11      0.17      0.19
        |       0.24      0.28      0.31      0.33      0.36      0.38
        |       0.39      0.42      0.45      0.47      0.48      0.52
        |       0.53      0.56      0.59      0.61      0.62      0.63
        |       0.64      0.67      0.72      0.75      0.79      0.81
        |       0.84      0.85      0.94      0.95      0.98      1.01
        |       1.08      1.09      1.10      1.11      1.19      1.20
        |       1.23      1.24      1.33      1.36      1.39      1.40
        |       1.43      1.44      1.47      1.48      1.48      1.49
        |       1.55      1.58      1.61      1.63      1.64      1.70
        |       1.72      1.72      1.75      1.76      1.78      1.83
        |       1.89      1.89      1.90      1.92      1.95      1.98
        |       2.02      2.03      2.05      2.08      2.12      2.15
        |       2.15      2.19      2.20      2.25      2.27      2.35
        |       2.38      2.42      2.43      2.48      4.39      4.39
        |       4.49      4.50      4.52      4.52      4.55      4.59
        |       4.60      4.60      4.62      4.62      4.62      4.64
        |       5.54      5.59      5.60
        | Vibrational zero-point energy:    +0.30278862 hartree  = 
        |                                       +190.00 kcal/mol = 
        |                                         +8.24 eV       = 
        |                                     +66454.42 cm^-1 
        | V0 + zero-point energy (V1)  :  -882.98261018 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 |  4.765E+06 | 9.269E-135 |  1.737E+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 | 2.687E-125 |  5.037E+14 | 1.813E-100 |  3.399E+39 
        | ---------------------------------------------------------------
        |            |          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 |  -883.06855400 |  -883.02640864 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.TS_4A_4B.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:40 |
                                                            | Elapsed time: 32.3 msecs |
                                                            ----------------------------
