
                    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 14:02:37 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.
  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 = 1.91709
      Minimum orthogonalization residual = 0.341238
      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 = 7967676 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      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 = 4.47996
        Minimum orthogonalization residual = 0.0185137
        The number of electrons in the projected density = 9.99141

  docc = [ 3 0 1 1 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = methods_clhf
    restart_file  = methods_clhf.ckpt
    restart       = yes
    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

  integral intermediate storage = 260598 bytes
  integral cache = 15731962 bytes
  nuclear repulsion energy =    9.2104861547

                 76145 integrals
  iter     1 energy =  -75.7276575587 delta = 9.87174e-02
                 76172 integrals
  iter     2 energy =  -76.0318682623 delta = 3.60528e-02
                 76171 integrals
  iter     3 energy =  -76.0441318909 delta = 6.50469e-03
                 76172 integrals
  iter     4 energy =  -76.0456955236 delta = 2.48502e-03
                 76171 integrals
  iter     5 energy =  -76.0460183748 delta = 9.27005e-04
                 76171 integrals
  iter     6 energy =  -76.0460720019 delta = 5.84309e-04
                 76172 integrals
  iter     7 energy =  -76.0460723562 delta = 3.85365e-05
                 76172 integrals
  iter     8 energy =  -76.0460723962 delta = 1.26316e-05
                 76171 integrals
  iter     9 energy =  -76.0460723998 delta = 3.94928e-06
                 76172 integrals
  iter    10 energy =  -76.0460723999 delta = 9.46720e-07
                 76171 integrals
  iter    11 energy =  -76.0460723999 delta = 1.55578e-07
                 76172 integrals
  iter    12 energy =  -76.0460723999 delta = 3.08652e-08

  HOMO is     1  B2 =  -0.497991
  LUMO is     4  A1 =   0.151783

  total scf energy =  -76.0460723999

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

  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0075629124
       2   H   0.0183224837  -0.0000000000  -0.0037814562
       3   H  -0.0183224837  -0.0000000000  -0.0037814562

  Value of the MolecularEnergy:  -76.0460723999


  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2    0.0000000000
      3    0.0075629124
      4    0.0183224837
      5   -0.0000000000
      6   -0.0037814562
      7   -0.0183224837
      8   -0.0000000000
      9   -0.0037814562

  Function Parameters:
    value_accuracy    = 9.036492e-09 (1.000000e-08) (computed)
    gradient_accuracy = 9.036492e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: H2O
    molecule<Molecule>: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

  GaussianBasisSet:
    nbasis = 30
    nshell = 13
    nprim  = 24
    name = "6-311G**"
  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

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

                               CPU Wall
mpqc:                         0.71 0.77
  calc:                       0.50 0.55
    compute gradient:         0.23 0.24
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  0.19 0.20
        contribution:         0.08 0.10
          start thread:       0.08 0.08
          stop thread:        0.00 0.02
        setup:                0.11 0.10
    vector:                   0.27 0.31
      density:                0.01 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.02
      fock:                   0.21 0.26
        accum:                0.00 0.00
        ao_gmat:              0.10 0.14
          start thread:       0.10 0.13
          stop thread:        0.00 0.02
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.05 0.05
        sum:                  0.00 0.00
        symm:                 0.05 0.06
  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:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.01

  End Time: Sat Apr  6 14:02:38 2002

