
                    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 13:34:25 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.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     3
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 2 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     3
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

      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     2   B =  -0.386942
      LUMO is     4   A =   0.592900

      total scf energy =  -74.9607024827

  docc = [ 3 2 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = h2o_scfsto3gc2opt
    restart_file  = h2o_scfsto3gc2opt.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  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 =  -74.9607024827 delta = 7.73012e-01
                   565 integrals
  iter     2 energy =  -74.9607024827 delta = 1.42038e-09

  HOMO is     2   B =  -0.386942
  LUMO is     4   A =   0.592900

  total scf energy =  -74.9607024827

  SCF::compute: gradient accuracy = 1.0000000e-04

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0729842491
       2   H  -0.0120904564  -0.0000000000   0.0364921246
       3   H   0.0120904564   0.0000000000   0.0364921246

  Max Gradient     :   0.0729842491   0.0001000000  no
  Max Displacement :   0.1100275818   0.0001000000  no
  Gradient*Displace:   0.0116038775   0.0001000000  no

  taking step of size 0.195457

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c2
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000    -0.0000000000     0.4275970370]
       2     H [    0.7743131295    -0.0000000000    -0.2137985185]
       3     H [   -0.7743131295    -0.0000000000    -0.2137985185]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 6.0140210e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.7625686675

  Using symmetric orthogonalization.
  n(SO):             4     3
  Maximum orthogonalization residual = 1.88345
  Minimum orthogonalization residual = 0.373661
                   565 integrals
  iter     1 energy =  -74.9600557457 delta = 7.67347e-01
                   565 integrals
  iter     2 energy =  -74.9645681484 delta = 3.09347e-02
                   565 integrals
  iter     3 energy =  -74.9652130526 delta = 1.26253e-02
                   565 integrals
  iter     4 energy =  -74.9652938466 delta = 5.66900e-03
                   565 integrals
  iter     5 energy =  -74.9652956219 delta = 7.28193e-04
                   565 integrals
  iter     6 energy =  -74.9652956528 delta = 9.96747e-05
                   565 integrals
  iter     7 energy =  -74.9652956528 delta = 5.10398e-07

  HOMO is     2   B =  -0.391460
  LUMO is     4   A =   0.565640

  total scf energy =  -74.9652956528

  SCF::compute: gradient accuracy = 6.0140210e-05

  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0189281437
       2   H   0.0161925604  -0.0000000000  -0.0094640719
       3   H  -0.0161925604   0.0000000000  -0.0094640719

  Max Gradient     :   0.0189281437   0.0001000000  no
  Max Displacement :   0.0462248231   0.0001000000  no
  Gradient*Displace:   0.0014817497   0.0001000000  no

  taking step of size 0.058908

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c2
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000     0.0000000000     0.4278812074]
       2     H [    0.7498520048    -0.0000000000    -0.2139406037]
       3     H [   -0.7498520048    -0.0000000000    -0.2139406037]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 2.1310519e-07

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.9310141606

  Using symmetric orthogonalization.
  n(SO):             4     3
  Maximum orthogonalization residual = 1.91335
  Minimum orthogonalization residual = 0.361664
                   565 integrals
  iter     1 energy =  -74.9655992543 delta = 7.79917e-01
                   565 integrals
  iter     2 energy =  -74.9658114788 delta = 5.80307e-03
                   565 integrals
  iter     3 energy =  -74.9658210200 delta = 1.09592e-03
                   565 integrals
  iter     4 energy =  -74.9658214099 delta = 2.89996e-04
                   565 integrals
  iter     5 energy =  -74.9658214119 delta = 1.70445e-05
                   565 integrals
  iter     6 energy =  -74.9658214122 delta = 1.14764e-05

  HOMO is     2   B =  -0.393473
  LUMO is     4   A =   0.585729

  total scf energy =  -74.9658214122

  SCF::compute: gradient accuracy = 2.1310519e-05

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0004917686
       2   H  -0.0049560024  -0.0000000000  -0.0002458843
       3   H   0.0049560024   0.0000000000  -0.0002458843

  Max Gradient     :   0.0049560024   0.0001000000  no
  Max Displacement :   0.0166002180   0.0001000000  no
  Gradient*Displace:   0.0001709563   0.0001000000  no

  taking step of size 0.022950

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c2
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000     0.0000000000     0.4232792967]
       2     H [    0.7586364624    -0.0000000000    -0.2116396483]
       3     H [   -0.7586364624    -0.0000000000    -0.2116396483]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 8.1481549e-08

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.9074557277

  Using symmetric orthogonalization.
  n(SO):             4     3
  Maximum orthogonalization residual = 1.9058
  Minimum orthogonalization residual = 0.363085
                   565 integrals
  iter     1 energy =  -74.9658760001 delta = 7.77770e-01
                   565 integrals
  iter     2 energy =  -74.9658960905 delta = 1.75164e-03
                   565 integrals
  iter     3 energy =  -74.9659003068 delta = 1.07512e-03
                   565 integrals
  iter     4 energy =  -74.9659005409 delta = 3.32757e-04
                   565 integrals
  iter     5 energy =  -74.9659005417 delta = 1.33813e-05
                   565 integrals
  iter     6 energy =  -74.9659005417 delta = 7.51383e-07

  HOMO is     2   B =  -0.392545
  LUMO is     4   A =   0.581747

  total scf energy =  -74.9659005417

  SCF::compute: gradient accuracy = 8.1481549e-06

  Total Gradient:
       1   O   0.0000000000   0.0000000000  -0.0006048632
       2   H   0.0001386420  -0.0000000000   0.0003024316
       3   H  -0.0001386420   0.0000000000   0.0003024316

  Max Gradient     :   0.0006048632   0.0001000000  no
  Max Displacement :   0.0011699905   0.0001000000  no
  Gradient*Displace:   0.0000013466   0.0001000000  yes

  taking step of size 0.002198

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c2
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000    -0.0000000000     0.4238984290]
       2     H [    0.7580924982    -0.0000000000    -0.2119492145]
       3     H [   -0.7580924982    -0.0000000000    -0.2119492145]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 4.8212102e-09

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.9061536070

  Using symmetric orthogonalization.
  n(SO):             4     3
  Maximum orthogonalization residual = 1.90602
  Minimum orthogonalization residual = 0.363205
                   565 integrals
  iter     1 energy =  -74.9659007700 delta = 7.77455e-01
                   565 integrals
  iter     2 energy =  -74.9659011131 delta = 2.69912e-04
                   565 integrals
  iter     3 energy =  -74.9659011862 delta = 1.59084e-04
                   565 integrals
  iter     4 energy =  -74.9659011889 delta = 3.25828e-05
                   565 integrals
  iter     5 energy =  -74.9659011889 delta = 2.80564e-06
                   565 integrals
  iter     6 energy =  -74.9659011889 delta = 2.68571e-07

  HOMO is     2   B =  -0.392617
  LUMO is     4   A =   0.581763

  total scf energy =  -74.9659011889

  SCF::compute: gradient accuracy = 4.8212102e-07

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0000640341
       2   H   0.0000291212  -0.0000000000  -0.0000320171
       3   H  -0.0000291212   0.0000000000  -0.0000320171

  Max Gradient     :   0.0000640341   0.0001000000  yes
  Max Displacement :   0.0000580782   0.0001000000  yes
  Gradient*Displace:   0.0000000071   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -74.9659011889

  Function Parameters:
    value_accuracy    = 2.975896e-11 (4.821210e-09) (computed)
    gradient_accuracy = 2.975896e-09 (4.821210e-07) (computed)
    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 = c2
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000    -0.0000000000     0.4238984290]
         2     H [    0.7580924982    -0.0000000000    -0.2119492145]
         3     H [   -0.7580924982    -0.0000000000    -0.2119492145]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.98945    1    2         O-H
      STRE       s2     0.98945    1    3         O-H
    Bends:
      BEND       b1   100.02373    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   -0.365860  3.772732  4.593129
      2    H    0.182930  0.817070
      3    H    0.182930  0.817070

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

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 3 2 ]

  The following keywords in "h2o_scfsto3gc2opt.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.47 0.52
  NAO:                        0.00 0.01
  calc:                       0.30 0.34
    compute gradient:         0.15 0.17
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.02
      overlap gradient:       0.02 0.01
      two electron gradient:  0.12 0.13
        contribution:         0.02 0.03
          start thread:       0.02 0.01
          stop thread:        0.00 0.01
        setup:                0.10 0.11
    vector:                   0.14 0.15
      density:                0.01 0.01
      evals:                  0.01 0.01
      extrap:                 0.02 0.02
      fock:                   0.05 0.07
        accum:                0.00 0.00
        ao_gmat:              0.02 0.02
          start thread:       0.01 0.01
          stop thread:        0.00 0.01
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.16 0.17
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          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:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sat Apr  6 13:34:26 2002

