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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: H2O 
   ------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.H2O.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       |      -76.44148080 |      -76.45351000 *
             ---------------------------------------------------
              * 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) = -76.45351000 hartree
          min(V1) = -76.43176387 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |   13.65 |     18.01  |    1   |  C2v  
          ------------------------------------------------------------------------
          weight: equals 2 if the structure has a conformational enantiomer,
                  equals 1 otherwise
          PGS   : point group of symmetry
       
       ------------------
       Conformation: 001
       ------------------
        | Molecular formula     : H(2)O
        | Number of atoms       : 3
        | Number of electrons   : 10
        | Vibrational DOFs      : 3
        | Charge                : 0
        | Multiplicity          : 1
        | Electronic energy (V0): -76.45351000 hartree
        | Total mass [root]     : 18.0106 amu
        | Total mass            : 18.0106 amu
        | Point group symmetry  : C2v
        | Rotational sym num    : 2
        | Cartesian coordinates (Angstrom):
        |    O    +0.00000000   +0.00000000   +0.06513643  [ 15.995 amu]
        |    H    +0.00000000   +0.75850947   -0.51688104  [  1.008 amu]
        |    H    +0.00000000   -0.75850947   -0.51688104  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +3.947E+03  +7.549E+03  +1.150E+04  [ 3.426E+11]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |    1642.87   3898.41   4004.17
        | Vibrational zero-point energies [kcal/mol]:
        |       2.35      5.57      5.72
        | Vibrational zero-point energy:    +0.02174613 hartree  = 
        |                                        +13.65 kcal/mol = 
        |                                         +0.59 eV       = 
        |                                      +4772.72 cm^-1 
        | V0 + zero-point energy (V1)  :   -76.43176387 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  1.096E+01 |   7.395E+25 |  4.257E+01 |  9.946E-11 |  1.000E+00 |  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 |  4.639E-08 |  4.666E+02 |  3.131E+17 |  3.149E+27 
        | ---------------------------------------------------------------
        |            |          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 |   -76.49154673 |   -76.44940137 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:42 |
                                                            | Elapsed time:  1.3 msecs |
                                                            ----------------------------
