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

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:35:25 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/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::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
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

  USCF::init: total charge = 0

  Using guess wavefunction as starting vector

      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

      <S^2>exact = 0.000000
      <S^2>      = 0.000000

      total scf energy =  -74.9607024827

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

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = uscf_h2ouhfg96sto3gc2v
    restart_file  = uscf_h2ouhfg96sto3gc2v.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 = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  nuclear repulsion energy =    9.1571164588

  Total integration points = 4049
  Integrated electron density error = 0.000133056311
  iter     1 energy =  -74.9413394618 delta = 7.73012e-01
  Total integration points = 4049
  Integrated electron density error = 0.000129722812
  iter     2 energy =  -74.9421304863 delta = 1.79932e-02
  Total integration points = 11317
  Integrated electron density error = 0.000020131266
  iter     3 energy =  -74.9421939966 delta = 4.48688e-03
  Total integration points = 11317
  Integrated electron density error = 0.000020088868
  iter     4 energy =  -74.9422001042 delta = 1.27086e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000613536
  iter     5 energy =  -74.9421958176 delta = 2.71839e-04
  Total integration points = 46071
  Integrated electron density error = 0.000001555583
  iter     6 energy =  -74.9421966082 delta = 9.23716e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555467
  iter     7 energy =  -74.9421966114 delta = 3.20782e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555438
  iter     8 energy =  -74.9421966119 delta = 1.10813e-05
  Total integration points = 46071
  Integrated electron density error = 0.000001555441
  iter     9 energy =  -74.9421966121 delta = 3.84457e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555437
  iter    10 energy =  -74.9421966121 delta = 1.39256e-06
  Total integration points = 46071
  Integrated electron density error = 0.000001555436
  iter    11 energy =  -74.9421966120 delta = 4.97605e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555434
  iter    12 energy =  -74.9421966120 delta = 1.78709e-07
  Total integration points = 46071
  Integrated electron density error = 0.000001555434
  iter    13 energy =  -74.9421966120 delta = 6.43368e-08
  Total integration points = 46071
  Integrated electron density error = 0.000001555434
  iter    14 energy =  -74.9421966120 delta = 2.32206e-08

  <S^2>exact = 0.000000
  <S^2>      = -0.000000

  total scf energy =  -74.9421966120

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

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.20363
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = 0.000001555602
  Total Gradient:
       1   O  -0.0000000001  -0.0000000000  -0.1435143981
       2   H  -0.0546856868   0.0000000001   0.0717571990
       3   H   0.0546856868  -0.0000000000   0.0717571991

  Value of the MolecularEnergy:  -74.9421966120


  Gradient of the MolecularEnergy:
      1    0.1246252411
      2   -0.0411299169

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.309869e-09 (1.000000e-08) (computed)
      gradient_accuracy = 8.309869e-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 = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.374281  3.752530  4.621752
        2    H    0.187141  0.812859
        3    H    0.187141  0.812859

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 5
      alpha = [ 3 0 1 1 ]
      beta  = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: HFG96
      Sum of Functionals:
        +1.0000000000000000
          Object of type G96XFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         5.54 7.83
  NAO:                        0.00 0.01
  calc:                       5.30 7.58
    compute gradient:         1.37 1.89
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.01
      overlap gradient:       0.01 0.00
      two electron gradient:  1.36 1.88
        grad:                 1.36 1.88
          integrate:          1.20 1.72
          two-body:           0.02 0.03
    vector:                   3.93 5.69
      density:                0.01 0.01
      evals:                  0.02 0.01
      extrap:                 0.03 0.03
      fock:                   3.73 5.49
        integrate:            3.58 5.35
        start thread:         0.00 0.01
        stop thread:          0.00 0.00
  input:                      0.23 0.24
    vector:                   0.08 0.10
      density:                0.00 0.01
      evals:                  0.01 0.01
      extrap:                 0.00 0.02
      fock:                   0.06 0.06
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:35:33 2002

