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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_R13 
   ------------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_3B_R13.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) = -882.69526270 hartree
          min(V1) = -882.40876131 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  |  179.78 |    261.11  |    1   |   C1  |  -1531.26  
          -------------------------------------------------------------------------------------
          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): -882.69526270 hartree
        | Total mass [root]     : 261.1127 amu
        | Total mass            : 261.1127 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    O    -5.06911691   -1.71080026   -0.85973516  [ 15.995 amu]
        |    C    -3.98476491   -0.93952026   -0.58503816  [ 12.000 amu]
        |    C    -2.89592792   -0.84251827   -1.44457416  [ 12.000 amu]
        |    C    -1.81991691   -0.04349126   -1.10677016  [ 12.000 amu]
        |    C    -1.78929591   +0.68129474   +0.08262984  [ 12.000 amu]
        |    C    -2.88752692   +0.56765873   +0.92624684  [ 12.000 amu]
        |    C    -3.97526691   -0.23107226   +0.60481284  [ 12.000 amu]
        |    C    -0.58425791   +1.57686274   +0.38355084  [ 12.000 amu]
        |    C    -0.62053992   +2.76082974   -0.59425816  [ 12.000 amu]
        |    C    -0.62140691   +2.14887974   +1.80899984  [ 12.000 amu]
        |    C    +0.70136909   +0.75421274   +0.24870984  [ 12.000 amu]
        |    C    +1.80174609   +1.18176973   -0.48407316  [ 12.000 amu]
        |    C    +2.93752209   +0.39748574   -0.51958016  [ 12.000 amu]
        |    C    +3.04792508   -0.80190827   +0.13597684  [ 12.000 amu]
        |    C    +1.94039709   -1.23216526   +0.87165984  [ 12.000 amu]
        |    C    +0.79528808   -0.46550326   +0.92191684  [ 12.000 amu]
        |    O    +4.18189109   -1.54105426   +0.06512584  [ 15.995 amu]
        |    H    -4.95579591   -2.13535026   -1.70964616  [  1.008 amu]
        |    H    -2.88761091   -1.39595626   -2.37686715  [  1.008 amu]
        |    H    -0.97440291   +0.00552974   -1.78196616  [  1.008 amu]
        |    H    -2.91406591   +1.10697574   +1.86258484  [  1.008 amu]
        |    H    -4.82235792   -0.30985126   +1.27234384  [  1.008 amu]
        |    H    -1.57574191   +3.27681473   -0.49855816  [  1.008 amu]
        |    H    +0.17114709   +3.47976273   -0.37889916  [  1.008 amu]
        |    H    -0.51972891   +2.43430774   -1.62919916  [  1.008 amu]
        |    H    -0.66307291   +1.36145573   +2.56182284  [  1.008 amu]
        |    H    +0.28163809   +2.73243174   +1.98720984  [  1.008 amu]
        |    H    -1.47955291   +2.80777473   +1.94906784  [  1.008 amu]
        |    H    +1.78687208   +2.11383473   -1.02879616  [  1.008 amu]
        |    H    -0.05757691   -0.83183526   +1.48318384  [  1.008 amu]
        |    H    +4.05756609   -2.33995527   +0.58265884  [  1.008 amu]
        |    O    +2.08948909   -2.43430127   +1.50161584  [ 15.995 amu]
        |    H    +1.28270809   -2.67172826   +1.95718384  [  1.008 amu]
        |    O    +5.01285409   +0.89005574   -1.74747616  [ 15.995 amu]
        |    H    +5.42282411   +0.06903374   -1.44563116  [  1.008 amu]
        |    H    +3.92349209   +0.77417773   -1.17952116  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +5.190E+06  +1.664E+07  +1.831E+07  [ 1.581E+21]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |   -1531.26     21.68     36.76     48.64     77.91     87.24
        |     103.75    151.31    177.73    203.36    222.84    240.34
        |     253.71    272.38    288.30    302.36    309.68    333.20
        |     342.45    345.42    358.53    388.64    401.90    408.85
        |     423.51    429.91    464.66    468.32    494.81    509.79
        |     570.26    585.74    611.99    661.66    663.01    691.20
        |     708.97    762.57    763.55    777.73    796.24    840.12
        |     859.13    866.92    882.64    893.29    897.53    933.26
        |     960.94    976.47    989.74    999.02   1035.87   1041.77
        |    1124.25   1131.85   1141.85   1170.64   1180.70   1197.53
        |    1203.90   1213.28   1251.06   1274.48   1287.34   1312.05
        |    1322.63   1334.86   1336.57   1371.86   1394.28   1408.87
        |    1431.11   1449.59   1480.69   1482.15   1494.90   1505.55
        |    1518.24   1521.25   1568.91   1585.32   1658.70   1665.35
        |    1695.27   1695.68   3051.09   3055.21   3127.44   3130.62
        |    3136.65   3138.40   3177.85   3178.03   3200.69   3210.97
        |    3226.81   3234.11   3823.00   3874.93   3918.24   3927.23
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.03      0.05      0.07      0.11      0.12
        |       0.15      0.22      0.25      0.29      0.32      0.34
        |       0.36      0.39      0.41      0.43      0.44      0.48
        |       0.49      0.49      0.51      0.56      0.57      0.58
        |       0.61      0.61      0.66      0.67      0.71      0.73
        |       0.82      0.84      0.87      0.95      0.95      0.99
        |       1.01      1.09      1.09      1.11      1.14      1.20
        |       1.23      1.24      1.26      1.28      1.28      1.33
        |       1.37      1.40      1.41      1.43      1.48      1.49
        |       1.61      1.62      1.63      1.67      1.69      1.71
        |       1.72      1.73      1.79      1.82      1.84      1.88
        |       1.89      1.91      1.91      1.96      1.99      2.01
        |       2.05      2.07      2.12      2.12      2.14      2.15
        |       2.17      2.17      2.24      2.27      2.37      2.38
        |       2.42      2.42      4.36      4.37      4.47      4.48
        |       4.48      4.49      4.54      4.54      4.58      4.59
        |       4.61      4.62      5.47      5.54      5.60      5.61
        | Vibrational zero-point energy:    +0.28650139 hartree  = 
        |                                       +179.78 kcal/mol = 
        |                                         +7.80 eV       = 
        |                                     +62879.79 cm^-1 
        | V0 + zero-point energy (V1)  :  -882.40876131 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 |  5.784E+06 | 8.196E-126 |  4.952E+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 | 5.735E-116 |  3.466E+16 |  3.870E-91 |  2.339E+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 |  -882.49870029 |  -882.45655493 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.TS_3B_R13.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:39 |
                                                            | Elapsed time: 30.1 msecs |
                                                            ----------------------------
