
                    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 13:34:21 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      = h2o_scf6311gssc2v
    restart_file  = h2o_scf6311gssc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

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

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1571164588

                 76100 integrals
  iter     1 energy =  -75.7283928106 delta = 9.87876e-02
                 76172 integrals
  iter     2 energy =  -76.0314750633 delta = 3.60088e-02
                 76171 integrals
  iter     3 energy =  -76.0437203774 delta = 6.51247e-03
                 76172 integrals
  iter     4 energy =  -76.0452919297 delta = 2.49144e-03
                 76171 integrals
  iter     5 energy =  -76.0456219495 delta = 9.39494e-04
                 76171 integrals
  iter     6 energy =  -76.0456765838 delta = 5.90423e-04
                 76172 integrals
  iter     7 energy =  -76.0456769438 delta = 3.85388e-05
                 76172 integrals
  iter     8 energy =  -76.0456769852 delta = 1.27747e-05
                 76171 integrals
  iter     9 energy =  -76.0456769889 delta = 4.03046e-06

  HOMO is     1  B2 =  -0.497602
  LUMO is     4  A1 =   0.150997

  total scf energy =  -76.0456769889

  Value of the MolecularEnergy:  -76.0456769889

  Function Parameters:
    value_accuracy    = 9.715424e-07 (1.000000e-06) (computed)
    gradient_accuracy = 0.000000e+00 (1.000000e-06)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      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   -0.905149  3.736351  5.161301  0.007496
      2    H    0.452574  0.544600  0.002825
      3    H    0.452574  0.544600  0.002825

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

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

  The following keywords in "h2o_scf6311gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                          CPU Wall
mpqc:                    0.49 0.50
  NAO:                   0.03 0.03
  calc:                  0.25 0.25
    vector:              0.25 0.25
      density:           0.00 0.00
      evals:             0.01 0.01
      extrap:            0.00 0.01
      fock:              0.21 0.20
        accum:           0.00 0.00
        ao_gmat:         0.11 0.12
          start thread:  0.11 0.10
          stop thread:   0.00 0.01
        init pmax:       0.01 0.00
        local data:      0.01 0.00
        setup:           0.02 0.03
        sum:             0.00 0.00
        symm:            0.06 0.04
  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 13:34:22 2002

