 -------------------------------------------------------------
  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)   : 13:23:38
  Python interpreter version: 3.10.12
 -------------------------------------------------------------


   -----------------------
    Analysis of STRUC: 2B 
   -----------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.2B.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) = -806.95490200 hartree
          min(V1) = -806.67353866 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  176.56 |    244.11  |    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(3)
        | Number of atoms       : 34
        | Number of electrons   : 130
        | Vibrational DOFs      : 96
        | Charge                : 0
        | Multiplicity          : 1
        | Electronic energy (V0): -806.95490200 hartree
        | Total mass [root]     : 244.1099 amu
        | Total mass            : 244.1099 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    -1.05060556   +0.90952104   -1.03075257  [ 12.000 amu]
        |    C    +0.34942408   +0.91144706   -0.98076883  [ 12.000 amu]
        |    C    +0.95933262   +2.16031082   -0.96996500  [ 12.000 amu]
        |    C    +0.25535978   +3.35338727   -1.00129503  [ 12.000 amu]
        |    C    -1.12684624   +3.31759282   -1.04489259  [ 12.000 amu]
        |    C    -1.77812210   +2.09227047   -1.06038448  [ 12.000 amu]
        |    C    +1.13872283   -0.40123556   -0.94356028  [ 12.000 amu]
        |    C    +0.93672004   -1.13908498   -2.27734721  [ 12.000 amu]
        |    O    -1.79934649   +4.49693510   -1.07227841  [ 15.995 amu]
        |    C    +0.70320429   -1.23375938   +0.26805130  [ 12.000 amu]
        |    C    +0.61126525   -0.62892352   +1.51709460  [ 12.000 amu]
        |    C    +0.27127527   -1.34677415   +2.65069394  [ 12.000 amu]
        |    C    +0.01332528   -2.70803234   +2.55657950  [ 12.000 amu]
        |    C    +0.10011810   -3.33160955   +1.32222430  [ 12.000 amu]
        |    C    +0.44137725   -2.59656833   +0.19834692  [ 12.000 amu]
        |    O    -0.32906686   -3.46719398   +3.63316902  [ 15.995 amu]
        |    C    +2.64897162   -0.15281318   -0.79196280  [ 12.000 amu]
        |    O    -1.69313541   -0.28658613   -1.04781507  [ 15.995 amu]
        |    H    -0.34627379   -2.91961013   +4.41736165  [  1.008 amu]
        |    H    +0.20373231   -0.84481571   +3.60958615  [  1.008 amu]
        |    H    +0.79746100   +0.43411889   +1.60952669  [  1.008 amu]
        |    H    +0.48804725   -3.11120300   -0.75082819  [  1.008 amu]
        |    H    -0.10587281   -4.39092111   +1.25130478  [  1.008 amu]
        |    H    +3.15982809   -1.11364422   -0.73113170  [  1.008 amu]
        |    H    +3.05369092   +0.38982740   -1.64804149  [  1.008 amu]
        |    H    +2.88196993   +0.40202022   +0.11695886  [  1.008 amu]
        |    H    -0.09806668   -1.44044050   -2.42242406  [  1.008 amu]
        |    H    +1.22036499   -0.47898119   -3.09740759  [  1.008 amu]
        |    H    +1.57020990   -2.02545495   -2.33367746  [  1.008 amu]
        |    H    +2.03707376   +2.21926923   -0.92994085  [  1.008 amu]
        |    H    +0.76573608   +4.30555239   -0.98954956  [  1.008 amu]
        |    H    -2.86248713   +2.05225417   -1.09920916  [  1.008 amu]
        |    H    -2.74149333   +4.33447846   -1.10230326  [  1.008 amu]
        |    H    -2.63865211   -0.14960120   -1.00651663  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +4.235E+06  +1.297E+07  +1.425E+07  [ 7.827E+20]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |      39.72     45.19     53.62    103.91    154.76    194.12
        |     228.90    236.02    268.30    272.75    300.47    306.66
        |     323.37    327.80    336.76    344.66    363.78    365.00
        |     402.84    425.42    428.80    461.96    475.84    531.94
        |     536.42    547.84    573.58    599.14    654.15    659.19
        |     665.19    752.38    764.71    770.93    788.48    835.72
        |     836.76    849.40    859.73    864.97    946.15    959.52
        |     974.01    987.53    994.77   1013.60   1036.59   1042.22
        |    1106.26   1126.08   1141.23   1156.96   1176.35   1196.23
        |    1203.64   1210.74   1219.33   1240.40   1269.81   1281.22
        |    1309.55   1327.07   1334.14   1361.81   1369.53   1379.34
        |    1405.78   1427.26   1483.22   1493.69   1500.74   1502.68
        |    1514.79   1528.77   1568.44   1579.63   1667.15   1673.76
        |    1694.97   1697.56   3049.32   3058.34   3123.79   3128.10
        |    3135.86   3160.63   3162.22   3174.88   3197.93   3210.45
        |    3220.12   3227.32   3235.71   3921.11   3921.92   3922.81
        | Vibrational zero-point energies [kcal/mol]:
        |       0.06      0.06      0.08      0.15      0.22      0.28
        |       0.33      0.34      0.38      0.39      0.43      0.44
        |       0.46      0.47      0.48      0.49      0.52      0.52
        |       0.58      0.61      0.61      0.66      0.68      0.76
        |       0.77      0.78      0.82      0.86      0.94      0.94
        |       0.95      1.08      1.09      1.10      1.13      1.19
        |       1.20      1.21      1.23      1.24      1.35      1.37
        |       1.39      1.41      1.42      1.45      1.48      1.49
        |       1.58      1.61      1.63      1.65      1.68      1.71
        |       1.72      1.73      1.74      1.77      1.82      1.83
        |       1.87      1.90      1.91      1.95      1.96      1.97
        |       2.01      2.04      2.12      2.14      2.15      2.15
        |       2.17      2.19      2.24      2.26      2.38      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
        |       4.60      4.61      4.63      5.61      5.61      5.61
        | Vibrational zero-point energy:    +0.28136334 hartree  = 
        |                                       +176.56 kcal/mol = 
        |                                         +7.66 eV       = 
        |                                     +61752.12 cm^-1 
        | V0 + zero-point energy (V1)  :  -806.67353866 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  5.468E+02 |   3.690E+27 |  4.069E+06 | 4.082E-125 |  1.068E+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 | 9.082E-116 |  2.377E+14 |  6.129E-91 |  1.604E+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 |  -806.75877358 |  -806.71662822 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.2B.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:38 |
                                                            | Elapsed time: 27.3 msecs |
                                                            ----------------------------
