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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_2B_R10 
   ------------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_2B_R10.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       |     -882.69036410 |     -882.72068250 *
             ---------------------------------------------------
              * 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) = -882.72068250 hartree
          min(V1) = -882.43429691 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  |  179.71 |    261.11  |    1   |   C1  |  -1544.11  
          -------------------------------------------------------------------------------------
          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): -882.72068250 hartree
        | Total mass [root]     : 261.1127 amu
        | Total mass            : 261.1127 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    +0.98020568   -0.05163536   +1.23994907  [ 12.000 amu]
        |    C    +0.84250346   +0.70720929   +0.06892789  [ 12.000 amu]
        |    C    +1.92301436   +0.68642403   -0.80947986  [ 12.000 amu]
        |    C    +3.05744201   -0.04250675   -0.53964814  [ 12.000 amu]
        |    C    +3.18751009   -0.79104827   +0.60746351  [ 12.000 amu]
        |    C    +2.12878489   -0.78863507   +1.50606315  [ 12.000 amu]
        |    C    -0.43266858   +1.50929617   -0.21078394  [ 12.000 amu]
        |    C    -0.54771199   +2.63349824   +0.83181357  [ 12.000 amu]
        |    O    +4.33316482   -1.49098101   +0.81058803  [ 15.995 amu]
        |    C    -1.64354078   +0.56920169   -0.21068252  [ 12.000 amu]
        |    C    -1.59187598   -0.61419589   -0.93946022  [ 12.000 amu]
        |    C    -2.67589682   -1.47162238   -1.01322367  [ 12.000 amu]
        |    C    -3.85430907   -1.15609735   -0.34962191  [ 12.000 amu]
        |    C    -3.92802344   +0.01866277   +0.38180264  [ 12.000 amu]
        |    C    -2.83238168   +0.86420993   +0.44510356  [ 12.000 amu]
        |    O    -4.95277286   -1.95819500   -0.38113151  [ 15.995 amu]
        |    C    -0.38868362   +2.18084053   -1.59356044  [ 12.000 amu]
        |    O    -0.04862003   -0.05461934   +2.12462735  [ 15.995 amu]
        |    H    -4.77392659   -2.72454907   -0.92510412  [  1.008 amu]
        |    H    -2.60262523   -2.38870070   -1.58716410  [  1.008 amu]
        |    H    -0.67916612   -0.88341947   -1.45703030  [  1.008 amu]
        |    H    -2.91908812   +1.76660446   +1.03348810  [  1.008 amu]
        |    H    -4.84584153   +0.25952870   +0.90058982  [  1.008 amu]
        |    H    -1.32991387   +2.70413159   -1.76021436  [  1.008 amu]
        |    H    +0.41857128   +2.91237982   -1.65895125  [  1.008 amu]
        |    H    -0.27015878   +1.45414893   -2.39733388  [  1.008 amu]
        |    H    -0.67959492   +2.24423199   +1.83857145  [  1.008 amu]
        |    H    +0.36164374   +3.23455703   +0.81187421  [  1.008 amu]
        |    H    -1.38411432   +3.29427003   +0.60033445  [  1.008 amu]
        |    H    +1.88001138   +1.24715848   -1.73154273  [  1.008 amu]
        |    H    +4.00275460   -0.03983537   -1.35378690  [  1.008 amu]
        |    H    +2.19612056   -1.36258026   +2.42536541  [  1.008 amu]
        |    H    +4.28910484   -1.96217778   +1.64186738  [  1.008 amu]
        |    H    +0.13184975   -0.66594966   +2.83743976  [  1.008 amu]
        |    O    +5.04609296   -0.20984577   -1.98004356  [ 15.995 amu]
        |    H    +5.49395495   -0.79854157   -1.35932557  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +4.854E+06  +1.648E+07  +1.715E+07  [ 1.372E+21]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |   -1544.11     31.95     42.13     49.61     74.92     79.38
        |     103.26    149.09    181.41    197.61    231.92    243.26
        |     263.89    273.22    295.26    299.40    304.96    322.79
        |     336.37    347.35    352.66    368.07    387.11    396.26
        |     423.47    429.35    458.70    469.89    533.19    543.28
        |     561.37    573.39    594.33    629.66    663.27    675.58
        |     735.27    746.74    763.74    769.58    798.08    826.73
        |     831.50    837.88    861.84    866.74    924.27    950.91
        |     960.59    975.74    996.92   1033.72   1041.71   1045.64
        |    1110.74   1133.95   1149.48   1174.68   1189.05   1202.92
        |    1209.14   1220.17   1239.76   1267.40   1278.56   1308.05
        |    1313.89   1335.62   1355.20   1367.87   1382.49   1407.87
        |    1425.04   1433.66   1483.82   1487.86   1499.74   1504.05
        |    1518.07   1527.91   1572.89   1574.38   1654.52   1669.14
        |    1692.61   1696.39   3050.12   3059.84   3124.93   3129.13
        |    3136.34   3161.64   3163.05   3175.73   3198.38   3211.04
        |    3228.31   3232.00   3828.71   3918.41   3923.53   3925.71
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.05      0.06      0.07      0.11      0.11
        |       0.15      0.21      0.26      0.28      0.33      0.35
        |       0.38      0.39      0.42      0.43      0.44      0.46
        |       0.48      0.50      0.50      0.53      0.55      0.57
        |       0.61      0.61      0.66      0.67      0.76      0.78
        |       0.80      0.82      0.85      0.90      0.95      0.97
        |       1.05      1.07      1.09      1.10      1.14      1.18
        |       1.19      1.20      1.23      1.24      1.32      1.36
        |       1.37      1.39      1.43      1.48      1.49      1.49
        |       1.59      1.62      1.64      1.68      1.70      1.72
        |       1.73      1.74      1.77      1.81      1.83      1.87
        |       1.88      1.91      1.94      1.96      1.98      2.01
        |       2.04      2.05      2.12      2.13      2.14      2.15
        |       2.17      2.18      2.25      2.25      2.37      2.39
        |       2.42      2.43      4.36      4.37      4.47      4.47
        |       4.48      4.52      4.52      4.54      4.57      4.59
        |       4.62      4.62      5.47      5.60      5.61      5.61
        | Vibrational zero-point energy:    +0.28638559 hartree  = 
        |                                       +179.71 kcal/mol = 
        |                                         +7.79 eV       = 
        |                                     +62854.37 cm^-1 
        | V0 + zero-point energy (V1)  :  -882.43429691 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 |  5.387E+06 | 6.440E-126 |  3.442E+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 | 4.197E-116 |  2.244E+16 |  2.832E-91 |  1.514E+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 |  -882.52382532 |  -882.48167996 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:43 |
                                                            | Elapsed time: 25.7 msecs |
                                                            ----------------------------
