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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)   : 13:23:42
  Python interpreter version: 3.10.12
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   -----------------------
    Analysis of STRUC: 3D 
   -----------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.3D.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       |     -882.19470960 |     -882.21628970 *
             ---------------------------------------------------
              * 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) = -882.21628970 hartree
          min(V1) = -881.93017828 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  179.54 |    260.10  |    1   |   C1  
          ------------------------------------------------------------------------
          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(16)O(4)
        | Number of atoms       : 35
        | Number of electrons   : 138
        | Vibrational DOFs      : 99
        | Charge                : 0
        | Multiplicity          : 1
        | Electronic energy (V0): -882.21628970 hartree
        | Total mass [root]     : 260.1048 amu
        | Total mass            : 260.1048 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    O    -4.94548516   -2.03616958   -0.31978191  [ 15.995 amu]
        |    C    -3.88717102   -1.19333984   -0.18629655  [ 12.000 amu]
        |    C    -2.88819171   -1.08625940   -1.14768780  [ 12.000 amu]
        |    C    -1.83424482   -0.21353534   -0.95284734  [ 12.000 amu]
        |    C    -1.73824079   +0.57681424   +0.19031907  [ 12.000 amu]
        |    C    -2.74713933   +0.45189102   +1.13732738  [ 12.000 amu]
        |    C    -3.81135346   -0.42049198   +0.96003449  [ 12.000 amu]
        |    C    -0.56674990   +1.55262255   +0.32999680  [ 12.000 amu]
        |    C    -0.77418344   +2.68175891   -0.69077952  [ 12.000 amu]
        |    C    -0.50356637   +2.19373793   +1.72484753  [ 12.000 amu]
        |    C    +0.74960548   +0.79982275   +0.10723120  [ 12.000 amu]
        |    C    +1.73755646   +1.26160135   -0.74868857  [ 12.000 amu]
        |    C    +2.93471837   +0.56945128   -0.88845395  [ 12.000 amu]
        |    C    +3.15612662   -0.59414166   -0.17093930  [ 12.000 amu]
        |    C    +2.16834406   -1.06012972   +0.68467899  [ 12.000 amu]
        |    C    +0.97799358   -0.37398249   +0.82498567  [ 12.000 amu]
        |    O    +4.34376638   -1.24298668   -0.34479841  [ 15.995 amu]
        |    H    -4.88274373   -2.50110017   -1.15358265  [  1.008 amu]
        |    H    -2.93210784   -1.69001030   -2.04728519  [  1.008 amu]
        |    H    -1.05665187   -0.15694751   -1.70469877  [  1.008 amu]
        |    H    -2.71902918   +1.04027170   +2.04368453  [  1.008 amu]
        |    H    -4.58818056   -0.50749077   +1.70730105  [  1.008 amu]
        |    H    -1.74748785   +3.14316520   -0.52372915  [  1.008 amu]
        |    H    -0.01360132   +3.45676562   -0.58705180  [  1.008 amu]
        |    H    -0.75170336   +2.30993968   -1.71502429  [  1.008 amu]
        |    H    -0.42759515   +1.44408035   +2.51252805  [  1.008 amu]
        |    H    +0.37693547   +2.83299879   +1.78751630  [  1.008 amu]
        |    H    -1.38159826   +2.81222961   +1.91728492  [  1.008 amu]
        |    H    +1.61341918   +2.16150794   -1.33176509  [  1.008 amu]
        |    H    +0.21095204   -0.76653738   +1.48267539  [  1.008 amu]
        |    H    +4.34766924   -2.02802029   +0.20614144  [  1.008 amu]
        |    O    +2.46896530   -2.21885790   +1.34373534  [ 15.995 amu]
        |    H    +1.73023274   -2.48374632   +1.89009934  [  1.008 amu]
        |    O    +3.88238863   +1.03830310   -1.73461387  [ 15.995 amu]
        |    H    +4.63392163   +0.44133224   -1.70858025  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +4.960E+06  +1.544E+07  +1.724E+07  [ 1.320E+21]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |      25.04     36.95     48.51    104.31    148.96    168.14
        |     199.13    231.35    249.62    260.81    272.23    290.18
        |     303.63    311.12    318.12    339.72    341.74    343.57
        |     349.21    356.63    394.18    423.78    429.83    447.62
        |     469.59    498.78    523.40    548.63    572.54    605.81
        |     609.11    645.92    662.93    686.74    733.79    749.82
        |     765.68    806.07    839.45    856.40    859.28    866.64
        |     886.92    926.74    960.78    975.74    987.99    998.45
        |    1035.29   1042.81   1062.06   1121.34   1138.12   1147.67
        |    1182.16   1187.91   1204.83   1218.10   1221.65   1240.12
        |    1268.17   1280.73   1312.97   1318.25   1337.79   1358.68
        |    1378.82   1384.28   1407.03   1418.60   1430.30   1482.72
        |    1494.66   1502.65   1515.99   1518.52   1524.67   1571.29
        |    1596.74   1666.87   1695.96   1697.16   1705.82   3050.64
        |    3055.06   3126.53   3130.57   3136.61   3138.12   3177.54
        |    3183.25   3199.96   3210.45   3226.55   3237.29   3872.31
        |    3891.90   3919.12   3930.14
        | Vibrational zero-point energies [kcal/mol]:
        |       0.04      0.05      0.07      0.15      0.21      0.24
        |       0.28      0.33      0.36      0.37      0.39      0.41
        |       0.43      0.44      0.45      0.49      0.49      0.49
        |       0.50      0.51      0.56      0.61      0.61      0.64
        |       0.67      0.71      0.75      0.78      0.82      0.87
        |       0.87      0.92      0.95      0.98      1.05      1.07
        |       1.09      1.15      1.20      1.22      1.23      1.24
        |       1.27      1.32      1.37      1.39      1.41      1.43
        |       1.48      1.49      1.52      1.60      1.63      1.64
        |       1.69      1.70      1.72      1.74      1.75      1.77
        |       1.81      1.83      1.88      1.88      1.91      1.94
        |       1.97      1.98      2.01      2.03      2.04      2.12
        |       2.14      2.15      2.17      2.17      2.18      2.25
        |       2.28      2.38      2.42      2.43      2.44      4.36
        |       4.37      4.47      4.48      4.48      4.49      4.54
        |       4.55      4.57      4.59      4.61      4.63      5.54
        |       5.56      5.60      5.62
        | Vibrational zero-point energy:    +0.28611142 hartree  = 
        |                                       +179.54 kcal/mol = 
        |                                         +7.79 eV       = 
        |                                     +62794.20 cm^-1 
        | V0 + zero-point energy (V1)  :  -881.93017828 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  6.014E+02 |   4.059E+27 |  5.284E+06 | 1.376E-126 |  5.502E+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 | 4.373E-117 |  1.748E+15 |  2.951E-92 |  1.180E+40 
        | ---------------------------------------------------------------
        |            |          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 |  -882.01729716 |  -881.97515180 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:42 |
                                                            | Elapsed time: 24.3 msecs |
                                                            ----------------------------
