
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n66
  Start Time: Sun Jan  9 18:52:25 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Molecule: setting point group to c2v

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.9401
      Minimum orthogonalization residual = 0.335821
      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 = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2885437490

                       565 integrals
      iter     1 energy =  -74.6439807399 delta = 7.46941e-01
                       565 integrals
      iter     2 energy =  -74.9412432765 delta = 2.32824e-01
                       565 integrals
      iter     3 energy =  -74.9599518092 delta = 6.74508e-02
                       565 integrals
      iter     4 energy =  -74.9608710669 delta = 1.82905e-02
                       565 integrals
      iter     5 energy =  -74.9609151564 delta = 4.27197e-03
                       565 integrals
      iter     6 energy =  -74.9609153972 delta = 2.89155e-04
                       565 integrals
      iter     7 energy =  -74.9609153978 delta = 1.51827e-05

      HOMO is     1  B1 =  -0.391179
      LUMO is     4  A1 =   0.613802

      total scf energy =  -74.9609153978

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            10     1     3     5
        Maximum orthogonalization residual = 4.69553
        Minimum orthogonalization residual = 0.0219301
        The number of electrons in the projected density = 9.95801

  docc = [ 3 0 1 1 ]
  nbasis = 19

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = dft_h2ohfs631gsauto
    restart_file  = dft_h2ohfs631gsauto.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

  integral intermediate storage = 118164 bytes
  integral cache = 31878796 bytes
  nuclear repulsion energy =    9.2885437490

                 19108 integrals
  Total integration points = 4049
  Integrated electron density error = -0.000336106329
  iter     1 energy =  -74.9817215366 delta = 2.12977e-01
                 19108 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000015747342
  iter     2 energy =  -75.0862117509 delta = 9.93113e-02
                 19108 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000024035511
  iter     3 energy =  -75.0876847434 delta = 6.34704e-02
                 19108 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000020995392
  iter     4 energy =  -75.1787952153 delta = 2.94880e-02
                 19108 integrals
  Total integration points = 24639
  Integrated electron density error = -0.000003583037
  iter     5 energy =  -75.1788843611 delta = 1.10324e-03
                 19108 integrals
  Total integration points = 24639
  Integrated electron density error = -0.000003588123
  iter     6 energy =  -75.1788912077 delta = 2.71557e-04
                 19108 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000345604
  iter     7 energy =  -75.1788907528 delta = 2.96934e-05
                 19108 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000345600
  iter     8 energy =  -75.1788907556 delta = 6.64887e-06
                 19108 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000345598
  iter     9 energy =  -75.1788907557 delta = 5.51242e-07
                 19108 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000345598
  iter    10 energy =  -75.1788907557 delta = 8.41701e-08

  HOMO is     1  B1 =  -0.178770
  LUMO is     4  A1 =   0.083095

  total scf energy =  -75.1788907557

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

  Total integration points = 46071
  Integrated electron density error = 0.000000345379
  Total Gradient:
       1   O   0.0523391750   0.0000000000  -0.0000000000
       2   H  -0.0261695875  -0.0000000000  -0.0322393223
       3   H  -0.0261695875  -0.0000000000   0.0322393223
Value of the MolecularEnergy:  -75.1788907557


  Gradient of the MolecularEnergy:
      1    0.0470338435
      2   -0.0351902791

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 1.078482e-09 (1.000000e-08) (computed)
      gradient_accuracy = 1.078482e-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
        symmetry_frame = [
          [ -0.0000000000000000  0.0000000000000000  1.0000000000000000]
          [  1.0000000000000000  0.0000000000000000 -0.0000000000000000]
          [ -0.0000000000000000  1.0000000000000000 -0.0000000000000000]]
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [   -0.0641683504     0.0000000000     0.0000000000]
           2     H [    0.5091991411    -0.0000000000     0.7540982555]
           3     H [    0.5091991411    -0.0000000000    -0.7540982555]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.94732    1    2         O-H
        STRE       s2     0.94732    1    3         O-H
      Bends:
        BEND       b1   105.50598    2    1    3      H-O-H

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

    GaussianBasisSet:
      nbasis = 19
      nshell = 8
      nprim  = 19
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.942642  3.747913  5.184027  0.010702
        2    H    0.471321  0.528679
        3    H    0.471321  0.528679

    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 "dft_h2ohfs631gsauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         2.59 2.59
  NAO:                        0.01 0.01
  calc:                       2.49 2.48
    compute gradient:         0.77 0.77
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.77 0.76
        grad:                 0.77 0.76
          integrate:          0.68 0.68
          two-body:           0.03 0.02
            contribution:     0.01 0.01
              start thread:   0.01 0.01
              stop thread:    0.00 0.00
            setup:            0.02 0.01
    vector:                   1.71 1.71
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   1.63 1.63
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.55 1.57
        local data:           0.00 0.00
        setup:                0.01 0.01
        start thread:         0.02 0.02
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.05 0.01
  input:                      0.09 0.09
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:52:28 2005

