
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:54:07 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      socc = [ 0 0 0 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

      SCF::compute: energy accuracy = 1.0000000e-06

      nuclear repulsion energy =    9.1571164588

      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
      iter     2 energy =  -74.9176265779 delta = 1.87087e-01
      iter     3 energy =  -74.9557846376 delta = 8.27062e-02
      iter     4 energy =  -74.9602947172 delta = 3.46353e-02
      iter     5 energy =  -74.9606660586 delta = 1.05354e-02
      iter     6 energy =  -74.9607011362 delta = 3.50014e-03
      iter     7 energy =  -74.9607024386 delta = 6.78915e-04
      iter     8 energy =  -74.9607024810 delta = 1.19965e-04
      iter     9 energy =  -74.9607024826 delta = 2.31818e-05
      iter    10 energy =  -74.9607024827 delta = 4.51906e-06

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 0 ]
  socc = [ 1 0 0 1 ]

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = hsosscf_h2ohsoshf6311gssc2v
    restart_file  = hsosscf_h2ohsoshf6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    9.1571164588

  iter     1 energy =  -73.2253543646 delta = 7.26023e-01
  iter     2 energy =  -75.7706304525 delta = 6.92448e-01
  iter     3 energy =  -75.8002283987 delta = 1.88643e-02
  iter     4 energy =  -75.8045247665 delta = 6.02316e-03
  iter     5 energy =  -75.8053270210 delta = 3.39967e-03
  iter     6 energy =  -75.8054612250 delta = 2.32136e-03
  iter     7 energy =  -75.8054636653 delta = 1.63475e-04
  iter     8 energy =  -75.8054640673 delta = 6.97649e-05
  iter     9 energy =  -75.8054640867 delta = 9.26421e-06
  iter    10 energy =  -75.8054640879 delta = 4.05053e-06
  iter    11 energy =  -75.8054640880 delta = 6.44868e-07
  iter    12 energy =  -75.8054640880 delta = 3.96101e-07
  iter    13 energy =  -75.8054640880 delta = 1.34222e-07
  iter    14 energy =  -75.8054640880 delta = 3.65531e-08

  HOMO is     4  A1 =  -0.008051
  LUMO is     2  B1 =   0.168891

  total scf energy =  -75.8054640880

  SCF::compute: gradient accuracy = 1.0000000e-06

  Total Gradient:
       1   O   0.0000000000   0.0000000000  -0.0926170669
       2   H  -0.0591306916   0.0000000000   0.0463085334
       3   H   0.0591306916  -0.0000000000   0.0463085334

  Value of the MolecularEnergy:  -75.8054640880


  Gradient of the MolecularEnergy:
      1    0.0853372985
      2   -0.0633795518

  Function Parameters:
    value_accuracy    = 7.090341e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.090341e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      symmetry_tolerance = 1.000000e-05
      simple_tolerance = 1.000000e-03
      coordinate_tolerance = 1.000000e-07
      have_fixed_values = 0
      max_update_steps = 100
      max_update_disp = 0.500000
      have_fixed_values = 0

    Molecular formula: H2O
    molecule<Molecule>: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3693729440]
         2     H [    0.7839758990     0.0000000000    -0.1846864720]
         3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.96000    1    2         O-H
      STRE       s2     0.96000    1    3         O-H
    Bends:
      BEND       b1   109.50000    2    1    3      H-O-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 30
    nshell = 13
    nprim  = 24
    name = "6-311G**"
  SCF Parameters:
    maxiter = 100
    density_reset_frequency = 10
    level_shift = 0.250000

  HSOSSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    nsocc = 2
    docc = [ 3 0 1 0 ]
    socc = [ 1 0 0 1 ]

                               CPU Wall
mpqc:                         0.97 1.02
  calc:                       0.71 0.75
    compute gradient:         0.22 0.25
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.01 0.01
      two electron gradient:  0.18 0.21
    vector:                   0.49 0.50
      density:                0.01 0.01
      evals:                  0.01 0.02
      extrap:                 0.03 0.03
      fock:                   0.41 0.41
        start thread:         0.16 0.15
        stop thread:          0.00 0.02
  input:                      0.26 0.26
    vector:                   0.08 0.09
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.06 0.05
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 13:54:08 2002

