# Structure of H2O obtained in a Molecular Orbital calculation
#
#  Input: Bond-Length is  0.947320 [A] =  1.790175 [a.u.]
#         Bond-Angle  is  105.5000 [deg]
#
#  used theory/functional name is HF
#
#  used Basis set name is 6-31GxC
#   (We use 6 solid spherical harmonics for D)
#
#  number of shell =  8,  number of shell pair =  36
#  number of basis = 19,  number of basis pair = 190
#
#  SCF iterations at most:   HF_Atom =  48,       HF_Mole =  48
#  Damping factor at SCF:    HF_Atom = 0.50,      HF_Mole = 0.50
#  Cond. of Ene converge:    HF_Atom = 1.E-07,    HF_Mole = 1.E-07 [eV]
#  Cond. of RMS converge:    HF_Atom = 1.E-08,    HF_Mole = 1.E-08
#
#  SCF iterations at most:   KS_Atom =   0,       KS_Mole =   0
#  Damping factor at SCF:    KS_Atom = 0.50,      KS_Mole = 0.50
#  Cond. of Ene converge:    KS_Atom = 1.E-07,    KS_Mole = 1.E-07 [eV]
#  Cond. of RMS converge:    KS_Atom = 1.E-08,    KS_Mole = 1.E-08
#
#  Number of alpha, beta, and total electrons: 5 + 5 = 10
#  Number of atoms: 3
#
#  Position of atom                                       Z_atom
#   (   0.0000000000   0.0000000000   0.1146814202 ) [A]     8
#   (   0.0000000000   0.7540686170  -0.4587256806 ) [A]     1
#   (   0.0000000000  -0.7540686170  -0.4587256806 ) [A]     1
#
#
# Electron mass = 510.99892730  [keV]
# Coupling Constant = 137.0359990740 ^-1
# hbar*c =  1973.26971700 [eV.A]
#
# 1 [eV] = 96.48533646 [kJ/mol] = 23.06054887 [kcal/mol]
# kB*298.15[K] = 0.025692579 [eV] = 0.592484976 [kcal/mol]
#
# Bohr radius  =   0.5291772109 [A]
# Hartree unit =  27.2113850412 [eV]
#
#
# Atom energies in the theory and basis-set
#   1-th, O  :  -2034.97441235 [eV] =   -74.783933610 [a.u.]
#   2-th, H  :    -13.55760753 [eV] =    -0.498232909 [a.u.]
#
#
#
# In-Core SCF:
#  Effective NofPair = 190, Vint Size = 1.44E-04 [GB], Limit of RAM =  5.0 [GB]
#
# Position of atoms [A] at the beginning
#   1-th atom  (     0.000000    0.000000    0.114681 )
#   2-th atom  (     0.000000    0.754069   -0.458726 )
#   3-th atom  (     0.000000   -0.754069   -0.458726 )
# Gradient of Emol x(-1) [eV/A]
#   1-th atom  (     0.000000    0.000000   -0.000039 )
#   2-th atom  (     0.000000   -0.000075    0.000020 )
#   3-th atom  (     0.000000    0.000075    0.000020 )
# Emol =    -2068.357690702 [eV]
#
# Position of atoms [A] after exploration 1-th 
#   1-th atom  (     0.000000    0.000000    0.114681 )
#   2-th atom  (     0.000000    0.754068   -0.458725 )
#   3-th atom  (     0.000000   -0.754068   -0.458725 )
# Gradient of Emol x(-1) [eV/A]
#   1-th atom  (     0.000000    0.000000   -0.000007 )
#   2-th atom  (     0.000000   -0.000051    0.000004 )
#   3-th atom  (     0.000000    0.000051    0.000004 )
# Emol =    -2068.357690702 [eV]
#
#  Final: Bond-Length is  0.947320 [A] =  1.790174 [a.u.]
#         Bond-Angle  is  105.5000 [deg]
#
#
# Non-linear Molecule, Symmetry Number = 2
#
# Molecular weight
#     18.015280 [amu] =    16.781126 [GeV/c^2]
#
# Rotational constants [1/cm]
#     28.6380506     14.7065402      9.7167059
#
#
# Total electron energy
#  Eele =    -2321.1122171 [eV] =     -85.29930445 [a.u.]         (Virial ratio = 2.124436)
#
# Total molecule energy
#  Emol =    -2068.3576907 [eV] =     -76.01074652 [a.u.]
#
# Total molecule energy from free atoms (containing BSSE)
#  Edif =    -6.2680633 [eV] =   -0.23034709 [a.u.] =    -604.77620 [kJ/mol] =    -144.54498 [kcal/mol]
#
# Basis Set Superposition Error in the Counterpoise method
#  BSSE =    -0.0382919 [eV] =   -0.00140720 [a.u.] =      -3.69460 [kJ/mol] =      -0.88303 [kcal/mol]
#
# Total molecule energy from free atoms after the BSSE correction
#  Edif =    -6.2297714 [eV] =   -0.22893989 [a.u.] =    -601.08159 [kJ/mol] =    -143.66195 [kcal/mol]
#
#
# Gradient of Emol x(-1) in [eV/A] and [a.u.]
#    1-th atom  (     0.000000    0.000000   -0.000007 ) = (    0.000000    0.000000    0.000000 )
#    2-th atom  (     0.000000   -0.000051    0.000004 ) = (    0.000000   -0.000001    0.000000 )
#    3-th atom  (     0.000000    0.000051    0.000004 ) = (    0.000000    0.000001    0.000000 )
#      Total    (     0.000000    0.000000    0.000000 ) = (    0.000000    0.000000    0.000000 )
#
#
# Electric dipole moment
#  mu = (    0.00000,   0.00000,  -0.45780 ) [eA] = (    0.00000,   0.00000,  -0.86511 ) [a.u.]
#   |mu| =  0.45780 [eA] =  0.86511 [a.u.] =  2.19889 [D]
#
# Electric quadrupole moment Qij  [D.A]
#     -7.205697     0.000000     0.000000
#      0.000000    -4.105500     0.000000
#      0.000000     0.000000    -6.000971
#
#
# Polarizability tensor  [A^3]
#      0.411702     0.000000     0.000000
#      0.000000     0.989644     0.000000
#      0.000000     0.000000     0.712403
#
#
# Partial charge [e] (population analysis)
#                   Mulliken       Lowdin
#   1-th, O  :    -0.86875789   -0.70645131
#   2-th, H  :     0.43437894    0.35322566
#   3-th, H  :     0.43437894    0.35322566
#
#
# Hesse Matrix [eV/A^2]
#      0.0000408
#      0.0000000    76.3094996
#      0.0000000     0.0000000    51.9124629
#     -0.0000256     0.0000000     0.0000000     0.0000608
#      0.0000000   -38.1547501    21.9518046     0.0000000    41.3491433
#      0.0000000    29.0135408   -25.9562323     0.0000000   -25.4826730    24.0093564
#     -0.0000256     0.0000000     0.0000000    -0.0000301     0.0000000     0.0000000     0.0000608
#      0.0000000   -38.1547501   -21.9518046     0.0000000    -3.1943929    -3.5308682     0.0000000    41.3491433
#      0.0000000   -29.0135408   -25.9562323     0.0000000     3.5308682     1.9468766     0.0000000    25.4826730    24.0093564
#
#
# Eigenvalues NOT corresponding to vibration [1/cm^2] (should be small)
#  -1.064E+00   1.492E-04   5.224E-04   3.557E+02   5.239E+02   9.690E+02
#
# Harmonic frequencies (wave-number of electromagnetic wave) [1/cm]
#   1826.4368   4070.2051   4188.4323
#
# Scaled frequencies with an anharmonic correction factor  0.8985
#   1641.0535   3657.0793   3763.3064
#
# Infrared(IR) absorption intensities [km/mol]
#    107.2559     18.2055     58.1016
#
# Raman scattering activities [A^4/amu] (If Raman was off, zeros are listed).
#      5.7227     75.5263     39.0807
#
# Depolarization ratios for plane light (If Raman was off, zeros are listed).
#      0.5300      0.1830      0.7500
#
# Zero-point vibration energy w/ Harmonic frequencies
#  ZPVE =  0.6251949 [eV] = 0.02297549 [a.u] =  60.322140 [kJ/mol] =  14.417337 [kcal/mol]
#
# Zero-point vibration energy
#  ZPVE =  0.5617376 [eV] = 0.02064348 [a.u] =  54.199443 [kJ/mol] =  12.953978 [kcal/mol]
#
# Total molecule energy after the ZPVE correction
#  Emol =    -2067.7959531 [eV] =     -75.99010304 [a.u.]
#
# Total molecule energy from free atoms after the ZPVE correction
#  Edif =    -5.6680338 [eV] =   -0.20829641 [a.u.] =    -546.88215 [kJ/mol] =    -130.70797 [kcal/mol]
#
#
# Vibrational temperature [K] (up to first eight)
#   2361.1097   5261.7209   5414.5580
#
#
# Thermal properties at the room temperature 298.15 [K] and the standard air pressure 101.325 [kPa]
#
#  Thermal energies per mol [kJ/mol]
#    Tra:     3.718436,    Rot:     3.718436,    Vib:     0.007144,    Tot:     7.444015
#
#  Entropy per mol [J/mol.K]
#    Tra:   144.804287,    Rot:    43.413846,    Vib:     0.026986,    Tot:   188.245118
#
#  Energy, Enthalpy, and Helmholtz and Gibbs free energy
#   E =    -2067.7188013 [eV] =    -75.98726776 [a.u] =    -199504.54425 [kJ/mol] =    -47682.730467 [kcal/mol]
#   H =    -2067.6931087 [eV] =    -75.98632358 [a.u] =    -199502.06529 [kJ/mol] =    -47682.137982 [kcal/mol]
#   A =    -2068.3004988 [eV] =    -76.00864475 [a.u] =    -199560.66953 [kJ/mol] =    -47696.144731 [kcal/mol]
#   G =    -2068.2748063 [eV] =    -76.00770057 [a.u] =    -199558.19057 [kJ/mol] =    -47695.552246 [kcal/mol]
#
#  Molar heat capacity if molecular system in gas phase at 298.15 [K]
#   Cv =  3.0 +  0.0228362 [R] =   25.1333 [J/(mol.K)] =   6.00699 [cal/(mol.K)]
#   Cp =  4.0 +  0.0228362 [R] =   33.4477 [J/(mol.K)] =   7.99420 [cal/(mol.K)]
#
#  Sound velocity if molecular system in gas phase at 298.15 [K]
#   V =  427.93013 [m/s]
#
#
# Hartree-Fock/Kohn-Sham levels [eV]
#       1st          2nd          3rd          4th          5th          6th          7th          8th          9th         10th         11th         12th  
#  spin up
#   -559.408245   -36.630088   -19.436268   -15.532169   -13.556967     5.796568     8.350292    28.074022    30.841141    31.783674    32.067475    37.690903
#  spin down
#   -559.408245   -36.630088   -19.436268   -15.532169   -13.556967     5.796568     8.350292    28.074022    30.841141    31.783674    32.067475    37.690903
#
#
# Hartree-Fock/Kohn-Sham orbitals
#  spin up
#       1st          2nd          3rd          4th          5th          6th          7th          8th          9th         10th         11th         12th  
#      0.994623    -0.209533     0.000000    -0.073089     0.000000    -0.101451     0.000000     0.000000     0.002374     0.000000     0.051055     0.000000
#      0.021172     0.475759     0.000000     0.163641     0.000000     0.055721     0.000000     0.000000    -0.898592     0.000000     0.052888     0.000000
#      0.000000     0.000000     0.508915     0.000000     0.000000     0.000000    -0.325670    -0.087647     0.000000     0.000000     0.000000    -1.040316
#     -0.001337    -0.094749     0.000000     0.557775     0.000000    -0.211863     0.000000     0.000000    -0.473122     0.000000     0.731783     0.000000
#      0.000000     0.000000     0.000000     0.000000     0.639266     0.000000     0.000000     0.000000     0.000000    -0.962973     0.000000     0.000000
#      0.004147     0.435320     0.000000     0.325428     0.000000     1.439873     0.000000     0.000000     1.584171     0.000000    -0.411814     0.000000
#      0.000000     0.000000     0.303868     0.000000     0.000000     0.000000    -0.840781    -0.708870     0.000000     0.000000     0.000000     1.540983
#      0.000460    -0.049807     0.000000     0.404864     0.000000    -0.502498     0.000000     0.000000     0.756156     0.000000    -0.315503     0.000000
#      0.000000     0.000000     0.000000     0.000000     0.511837     0.000000     0.000000     0.000000     0.000000     1.035877     0.000000     0.000000
#      0.000000     0.000000     0.000000     0.000000     0.000000     0.000000     0.000000     0.000000     0.000000     0.000000     0.000000     0.000000
#      0.000000     0.000000    -0.050878     0.000000     0.000000     0.000000     0.023205    -0.199006     0.000000     0.000000     0.000000    -0.026843
#     -0.000008     0.005575     0.000000    -0.035083     0.000000     0.013335     0.000000     0.000000    -0.024342     0.000000    -0.014029     0.000000
#      0.000000     0.000000     0.000000     0.000000    -0.034168     0.000000     0.000000     0.000000     0.000000    -0.014039     0.000000     0.000000
#      0.000154    -0.016146     0.000000     0.006398     0.000000    -0.009266     0.000000     0.000000    -0.110070     0.000000    -0.190390     0.000000
#     -0.009125     0.035190     0.000000    -0.025073     0.000000    -0.129955     0.000000     0.000000    -0.654765     0.000000     0.173865     0.000000
#
#      0.000324     0.133030     0.232453    -0.140051     0.000000    -0.053699     0.046603     0.839457     0.517759     0.000000     0.694188     0.108437
#     -0.000205     0.001726     0.107244    -0.082776     0.000000    -1.051533     1.413314    -0.420743    -0.436381     0.000000    -0.368089    -0.934732
#
#      0.000324     0.133030    -0.232453    -0.140051     0.000000    -0.053699    -0.046603    -0.839457     0.517759     0.000000     0.694188    -0.108437
#     -0.000205     0.001726    -0.107244    -0.082776     0.000000    -1.051533    -1.413314     0.420743    -0.436381     0.000000    -0.368089     0.934732
#
#
#  spin down
#       1st          2nd          3rd          4th          5th          6th          7th          8th          9th         10th         11th         12th  
#      0.994623    -0.209533     0.000000    -0.073089     0.000000    -0.101451     0.000000     0.000000     0.002374     0.000000     0.051055     0.000000
#      0.021172     0.475759     0.000000     0.163641     0.000000     0.055721     0.000000     0.000000    -0.898592     0.000000     0.052888     0.000000
#      0.000000     0.000000     0.508915     0.000000     0.000000     0.000000    -0.325670    -0.087647     0.000000     0.000000     0.000000    -1.040316
#     -0.001337    -0.094749     0.000000     0.557775     0.000000    -0.211863     0.000000     0.000000    -0.473122     0.000000     0.731783     0.000000
#      0.000000     0.000000     0.000000     0.000000     0.639266     0.000000     0.000000     0.000000     0.000000    -0.962973     0.000000     0.000000
#      0.004147     0.435320     0.000000     0.325428     0.000000     1.439873     0.000000     0.000000     1.584171     0.000000    -0.411814     0.000000
#      0.000000     0.000000     0.303868     0.000000     0.000000     0.000000    -0.840781    -0.708870     0.000000     0.000000     0.000000     1.540983
#      0.000460    -0.049807     0.000000     0.404864     0.000000    -0.502498     0.000000     0.000000     0.756156     0.000000    -0.315503     0.000000
#      0.000000     0.000000     0.000000     0.000000     0.511837     0.000000     0.000000     0.000000     0.000000     1.035877     0.000000     0.000000
#      0.000000     0.000000     0.000000     0.000000     0.000000     0.000000     0.000000     0.000000     0.000000     0.000000     0.000000     0.000000
#      0.000000     0.000000    -0.050878     0.000000     0.000000     0.000000     0.023205    -0.199006     0.000000     0.000000     0.000000    -0.026843
#     -0.000008     0.005575     0.000000    -0.035083     0.000000     0.013335     0.000000     0.000000    -0.024342     0.000000    -0.014029     0.000000
#      0.000000     0.000000     0.000000     0.000000    -0.034168     0.000000     0.000000     0.000000     0.000000    -0.014039     0.000000     0.000000
#      0.000154    -0.016146     0.000000     0.006398     0.000000    -0.009266     0.000000     0.000000    -0.110070     0.000000    -0.190390     0.000000
#     -0.009125     0.035190     0.000000    -0.025073     0.000000    -0.129955     0.000000     0.000000    -0.654765     0.000000     0.173865     0.000000
#
#      0.000324     0.133030     0.232453    -0.140051     0.000000    -0.053699     0.046603     0.839457     0.517759     0.000000     0.694188     0.108437
#     -0.000205     0.001726     0.107244    -0.082776     0.000000    -1.051533     1.413314    -0.420743    -0.436381     0.000000    -0.368089    -0.934732
#
#      0.000324     0.133030    -0.232453    -0.140051     0.000000    -0.053699    -0.046603    -0.839457     0.517759     0.000000     0.694188    -0.108437
#     -0.000205     0.001726    -0.107244    -0.082776     0.000000    -1.051533    -1.413314     0.420743    -0.436381     0.000000    -0.368089     0.934732
#
#
