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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)   : 13:23:43
  Python interpreter version: 3.10.12
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   --------------------------------
    Analysis of STRUC: TS_1C_1D_w2 
   --------------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_1C_1D_w2.dlevel.txt
   
       keyword --dlevel activated: applying High-Level energies to this STRUC
   
           * Low-level (LL) and high-level (HL) energies (in hartree):
   
             ---------------------------------------------------
              conformer |     LL energy     |     HL energy     
             ---------------------------------------------------
              001       |     -653.49600270 |     -653.52640540 *
             ---------------------------------------------------
              * conformer for which the HL energy was found
   
       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) = -653.52640540 hartree
          min(V1) = -653.28690402 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  |  150.29 |    188.10  |    1   |   C1  |   -383.99  
          -------------------------------------------------------------------------------------
          weight: equals 2 if the structure has a conformational enantiomer,
                  equals 1 otherwise
          PGS   : point group of symmetry
       
       ------------------
       Conformation: 001
       ------------------
        | Molecular formula     : C(9)H(16)O(4)
        | Number of atoms       : 29
        | Number of electrons   : 102
        | Vibrational DOFs      : 81
        | Charge                : 0
        | Multiplicity          : 1
        | Electronic energy (V0): -653.52640540 hartree
        | Total mass [root]     : 188.1048 amu
        | Total mass            : 188.1048 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    -2.77339122   +0.37031446   -0.07824118  [ 12.000 amu]
        |    C    -2.57782023   -1.00635606   -0.16482680  [ 12.000 amu]
        |    C    -1.31700638   -1.52541823   +0.02315082  [ 12.000 amu]
        |    C    -0.22696002   -0.69986579   +0.33235053  [ 12.000 amu]
        |    C    -0.44799593   +0.68157736   +0.42526035  [ 12.000 amu]
        |    C    -1.70021940   +1.21060437   +0.21028168  [ 12.000 amu]
        |    C    +1.10157291   -1.24336457   +0.53874320  [ 12.000 amu]
        |    O    +1.84157984   -0.82915575   -1.57982478  [ 15.995 amu]
        |    O    -4.01968062   +0.83458908   -0.28653186  [ 15.995 amu]
        |    C    +2.08625136   -0.50290720   +1.29387539  [ 12.000 amu]
        |    C    +1.36650345   -2.68992174   +0.30887217  [ 12.000 amu]
        |    H    -4.03151734   +1.78951904   -0.21035899  [  1.008 amu]
        |    H    -1.83987447   +2.28405098   +0.25838067  [  1.008 amu]
        |    H    +0.36651737   +1.37094656   +0.61948575  [  1.008 amu]
        |    H    -1.18528114   -2.59518997   -0.05385101  [  1.008 amu]
        |    H    -3.42087224   -1.64528518   -0.38609840  [  1.008 amu]
        |    H    +0.83913343   -3.09254678   -0.54908207  [  1.008 amu]
        |    H    +2.43240827   -2.85164491   +0.17409834  [  1.008 amu]
        |    H    +1.05563544   -3.22802097   +1.21110436  [  1.008 amu]
        |    H    +1.65265952   +0.17973886   +2.01940050  [  1.008 amu]
        |    H    +2.83779087   -1.14938191   +1.74061585  [  1.008 amu]
        |    H    +2.64707242   +0.19512093   +0.54128506  [  1.008 amu]
        |    H    +1.08938155   -0.48761895   -2.06300629  [  1.008 amu]
        |    O    +1.61544822   +3.07588935   +0.27765658  [ 15.995 amu]
        |    H    +2.15708662   +3.58784042   +0.87414489  [  1.008 amu]
        |    H    +2.23575574   +2.42901204   -0.14505416  [  1.008 amu]
        |    O    +3.09282618   +1.10274253   -0.69518111  [ 15.995 amu]
        |    H    +4.03421828   +1.16681403   -0.84301483  [  1.008 amu]
        |    H    +2.42473958   +0.00294041   -1.34558720  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +3.509E+06  +6.615E+06  +8.864E+06  [ 2.058E+20]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |    -383.99     32.23     38.10     68.35     80.60    117.11
        |     156.49    172.38    202.56    218.02    232.30    258.39
        |     288.98    298.82    344.09    379.67    407.08    418.89
        |     424.21    428.88    438.53    475.26    481.53    488.19
        |     525.60    534.33    557.09    587.26    639.12    658.12
        |     710.39    765.66    850.86    858.76    877.66    896.80
        |     923.28    977.97    999.51   1026.44   1033.30   1056.35
        |    1074.91   1150.66   1164.51   1205.45   1217.83   1229.67
        |    1288.36   1346.86   1356.33   1374.45   1400.06   1410.77
        |    1439.61   1468.44   1473.11   1488.98   1509.78   1524.07
        |    1581.54   1653.11   1678.02   1681.88   1714.51   1883.61
        |    2357.54   3044.22   3108.16   3147.05   3176.24   3183.25
        |    3193.63   3194.79   3220.74   3236.47   3271.60   3901.85
        |    3930.64   3950.60   3966.50
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.05      0.05      0.10      0.12      0.17
        |       0.22      0.25      0.29      0.31      0.33      0.37
        |       0.41      0.43      0.49      0.54      0.58      0.60
        |       0.61      0.61      0.63      0.68      0.69      0.70
        |       0.75      0.76      0.80      0.84      0.91      0.94
        |       1.02      1.09      1.22      1.23      1.25      1.28
        |       1.32      1.40      1.43      1.47      1.48      1.51
        |       1.54      1.64      1.66      1.72      1.74      1.76
        |       1.84      1.93      1.94      1.96      2.00      2.02
        |       2.06      2.10      2.11      2.13      2.16      2.18
        |       2.26      2.36      2.40      2.40      2.45      2.69
        |       3.37      4.35      4.44      4.50      4.54      4.55
        |       4.57      4.57      4.60      4.63      4.68      5.58
        |       5.62      5.65      5.67
        | Vibrational zero-point energy:    +0.23950138 hartree  = 
        |                                       +150.29 kcal/mol = 
        |                                         +6.52 eV       = 
        |                                     +52564.48 cm^-1 
        | V0 + zero-point energy (V1)  :  -653.28690402 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  3.699E+02 |   2.496E+27 |  2.086E+06 | 1.563E-105 |  2.274E+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 |  1.206E-96 |  1.755E+14 |  8.141E-72 |  1.184E+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 |  -653.37185234 |  -653.32970698 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:43 |
                                                            | Elapsed time: 17.9 msecs |
                                                            ----------------------------
