
                    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 13:15:15 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.

      CLSCF::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 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      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 1 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = clscf_h2ohfs6311gssc2v
    restart_file  = clscf_h2ohfs6311gssc2v.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

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = -0.000222256213
  iter     1 energy =  -74.8325689898 delta = 9.87876e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001895177
  iter     2 energy =  -75.1947457707 delta = 5.22470e-02
  Total integration points = 11317
  Integrated electron density error = -0.000011410166
  iter     3 energy =  -75.1639433159 delta = 1.99270e-02
  Total integration points = 11317
  Integrated electron density error = -0.000006134887
  iter     4 energy =  -75.2194678985 delta = 1.11298e-02
  Total integration points = 46071
  Integrated electron density error = 0.000000528598
  iter     5 energy =  -75.2196636100 delta = 6.15572e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000528513
  iter     6 energy =  -75.2196729637 delta = 1.48645e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000528387
  iter     7 energy =  -75.2196730886 delta = 1.67021e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000528397
  iter     8 energy =  -75.2196730907 delta = 2.51961e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000528397
  iter     9 energy =  -75.2196730907 delta = 3.14834e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000528397
  iter    10 energy =  -75.2196730907 delta = 1.35793e-08

  HOMO is     1  B2 =  -0.188536
  LUMO is     4  A1 =   0.045193

  total scf energy =  -75.2196730907

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

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.57922
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000528627
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0350752245
       2   H  -0.0123601726   0.0000000000   0.0175376122
       3   H   0.0123601726  -0.0000000000   0.0175376122

  Value of the MolecularEnergy:  -75.2196730907


  Gradient of the MolecularEnergy:
      1    0.0302516409
      2   -0.0084991226

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 7.310790e-10 (1.000000e-08) (computed)
      gradient_accuracy = 7.310790e-08 (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**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.904624  3.735527  5.162463  0.006634
        2    H    0.452312  0.544659  0.003029
        3    H    0.452312  0.544659  0.003029

    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "clscf_h2ohfs6311gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         6.69 7.39
  NAO:                        0.03 0.03
  calc:                       6.44 7.14
    compute gradient:         2.27 2.58
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  2.23 2.55
        grad:                 2.23 2.55
          integrate:          1.82 2.11
          two-body:           0.18 0.20
            contribution:     0.08 0.10
              start thread:   0.08 0.08
              stop thread:    0.00 0.02
            setup:            0.10 0.10
    vector:                   4.17 4.55
      density:                0.01 0.00
      evals:                  0.00 0.01
      extrap:                 0.05 0.02
      fock:                   3.85 4.27
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            3.60 3.96
        local data:           0.00 0.00
        setup:                0.02 0.04
        start thread:         0.11 0.11
        stop thread:          0.00 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.05
  input:                      0.21 0.22
    vector:                   0.04 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.03 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sat Apr  6 13:15:23 2002

