-------------------------------------------------------------
----------------------- !PROPERTIES! ------------------------
-------------------------------------------------------------
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 1
   prop. index: 1
        Diskflag:     2
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 1
   prop. index: 1
        SCF Energy:     -113.0875029433
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 1
   prop. index: 1
   Number of Alpha Electrons                  6.9999980844 
   Number of Beta  Electrons                  6.9999980844 
   Total number of  Electrons                13.9999961689 
   Exchange energy                           -9.9750071071 
   Correlation energy                        -0.4519119177 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy              -10.4269190248 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)    -113.0875029433 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 1
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:                182
     Surface Area:         174.7128306562
     Dielectric Energy:     -0.0016620109
# -----------------------------------------------------------
$ Mayer_Pop
   description: The Mayer population analysis
   geom. index: 1
   prop. index: 1
     Number of atoms                     : 2
     Threshold for printing              : 0.1000000
     Number of bond orders printed       : 1
  NA   - Mulliken gross atomic population
  ZA   - Total nuclear charge
  QA   - Mulliken gross atomic charge
  VA   - Mayer's total valence
  BVA  - Mayer's bonded valence
  FA   - Mayer's free valence
  ATOM       NA         ZA         QA         VA         BVA        FA
  0   0     5.9580     6.0000     0.0420     2.5329     2.5329    -0.0000
  1   0     8.0420     8.0000    -0.0420     2.5329     2.5329    -0.0000
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0             6               1            8                2.532883
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 1
   prop. index: 1
        Van der Waals Correction:       -0.0003378100
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 2
   prop. index: 1
        Diskflag:     2
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 2
   prop. index: 1
        SCF Energy:     -113.0875029790
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 2
   prop. index: 1
   Number of Alpha Electrons                  6.9999980834 
   Number of Beta  Electrons                  6.9999980834 
   Total number of  Electrons                13.9999961669 
   Exchange energy                           -9.9750882406 
   Correlation energy                        -0.4519172621 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy              -10.4270055027 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)    -113.0875029790 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 2
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:                182
     Surface Area:         174.7091115058
     Dielectric Energy:     -0.0016622608
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 2
   prop. index: 1
        Van der Waals Correction:       -0.0003378101
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 3
   prop. index: 1
        Diskflag:     2
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 3
   prop. index: 1
        SCF Energy:     -113.0875029791
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 3
   prop. index: 1
   Number of Alpha Electrons                  6.9999980833 
   Number of Beta  Electrons                  6.9999980833 
   Total number of  Electrons                13.9999961667 
   Exchange energy                           -9.9750963376 
   Correlation energy                        -0.4519177955 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy              -10.4270141331 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)    -113.0875029791 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 3
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:                182
     Surface Area:         174.7087530910
     Dielectric Energy:     -0.0016622781
# -----------------------------------------------------------
$ Mayer_Pop
   description: The Mayer population analysis
   geom. index: 3
   prop. index: 1
     Number of atoms                     : 2
     Threshold for printing              : 0.1000000
     Number of bond orders printed       : 1
  NA   - Mulliken gross atomic population
  ZA   - Total nuclear charge
  QA   - Mulliken gross atomic charge
  VA   - Mayer's total valence
  BVA  - Mayer's bonded valence
  FA   - Mayer's free valence
  ATOM       NA         ZA         QA         VA         BVA        FA
  0   0     5.9581     6.0000     0.0419     2.5330     2.5330    -0.0000
  1   0     8.0419     8.0000    -0.0419     2.5330     2.5330    -0.0000
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0             6               1            8                2.532993
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 3
   prop. index: 1
        Van der Waals Correction:       -0.0003378101
# -----------------------------------------------------------
$ SCF_Electric_Properties
   description: The SCF Calculated Electric Properties
   geom. index: 3
   prop. index: 1
       Filename                          : /scratch/jalbertsma/CO_water/CO_water.scfp 
       Do Dipole Moment Calculation      : true 
       Do Quadrupole Moment Calculation  : false 
       Do Polarizability Calculation     : false 
** Dipole moment part of electric properties **
        Magnitude of dipole moment (Debye) :        0.2472154474
        Electronic Contribution:
                  0    
      0      -0.000000
      1      -0.000000
      2       0.090107
        Nuclear Contribution:
                  0    
      0       0.000000
      1       0.000000
      2       0.007153
        Total Dipole moment:
                  0    
      0      -0.000000
      1      -0.000000
      2       0.097260
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 4
   prop. index: 1
        Diskflag:     2
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 4
   prop. index: 1
        SCF Energy:     -113.0875029259
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 4
   prop. index: 1
   Number of Alpha Electrons                  6.9999980833 
   Number of Beta  Electrons                  6.9999980833 
   Total number of  Electrons                13.9999961667 
   Exchange energy                           -9.9750961185 
   Correlation energy                        -0.4519177862 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy              -10.4270139047 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)    -113.0875029259 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 4
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:                182
     Surface Area:         174.7087530910
     Dielectric Energy:     -0.0016622806
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 4
   prop. index: 1
        Van der Waals Correction:       -0.0003378101
# -----------------------------------------------------------
$ THERMOCHEMISTRY_Energies
   description: The Thermochemistry energies
   geom. index: 4
   prop. index: 1
        Temperature (Kelvin)           :        298.1500000000
        Pressure (atm)                 :          1.0000000000
        Total Mass (AMU)               :         28.0100000000
        Spin Degeneracy                :          1.0000000000
        Electronic Energy (Hartree)    :       -113.0878407360
        Translational Energy (Hartree) :          0.0014162714
        Rotational Energy (Hartree)    :          0.0009441809
        Vibrational Energy (Hartree)   :          0.0000001862
        Number of frequencies          :     6      
        Scaling Factor for frequencies :          1.0000000000
        Vibrational frequencies        :     
                  0    
      0       0.000000
      1       0.000000
      2       0.000000
      3       0.000000
      4       0.000000
      5     2263.364874
        Zero Point Energy (Hartree)    :          0.0051563246
        Inner Energy (Hartree)         :       -113.0803237728
        Enthalpy (Hartree)             :       -113.0793795637
        Electronic entropy             :          0.0000000000
        Rotational entropy             :          0.0053586714
        Vibrational entropy            :          0.0000002028
        Translational entropy          :          0.0053586714
        Entropy                        :          0.0224277571
        Gibbs Energy (Hartree)         :       -113.1018073209
        Is Linear                      :                 false
# -------------------------------------------------------------
----------------------- !GEOMETRIES! ------------------------
# -------------------------------------------------------------
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    2 
    Geometry Index:     1 
    Coordinates:
               0 C      0.000000000000    0.000000000000    0.000000000000
               1 O      0.000000000000    0.000000000000    1.128000000000
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    2 
    Geometry Index:     2 
    Coordinates:
               0 C      0.000000000000    0.000000000000    0.000055254776
               1 O      0.000000000000    0.000000000000    1.127944745224
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    2 
    Geometry Index:     3 
    Coordinates:
               0 C      0.000000000000    0.000000000000    0.000060579058
               1 O      0.000000000000    0.000000000000    1.127939420942
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    2 
    Geometry Index:     4 
    Coordinates:
               0 C      0.000000000000    0.000000000000    0.000060579058
               1 O      0.000000000000    0.000000000000    1.127939420942
