
                    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 13:34:22 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_scf6311gssc2vopt
    restart_file  = h2o_scf6311gssc2vopt.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 = 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

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

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0142368524
       2   H   0.0231234182  -0.0000000000  -0.0071184262
       3   H  -0.0231234182  -0.0000000000  -0.0071184262

  Max Gradient     :   0.0231234182   0.0001000000  no
  Max Displacement :   0.0781181148   0.0001000000  no
  Gradient*Displace:   0.0036278328   0.0001000000  no

  taking step of size 0.103474

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000     0.0000000000     0.3689983458]
       2     H [    0.7426375699     0.0000000000    -0.1844991729]
       3     H [   -0.7426375699    -0.0000000000    -0.1844991729]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 3.1427830e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.4976334231

  Using symmetric orthogonalization.
  n(SO):            14     2     9     5
  Maximum orthogonalization residual = 4.58466
  Minimum orthogonalization residual = 0.0161741
                 76172 integrals
  iter     1 energy =  -76.0340970361 delta = 9.24938e-02
                 76172 integrals
  iter     2 energy =  -76.0462906653 delta = 9.69658e-03
                 76172 integrals
  iter     3 energy =  -76.0464927893 delta = 1.29624e-03
                 76172 integrals
  iter     4 energy =  -76.0465035242 delta = 2.28948e-04
                 76172 integrals
  iter     5 energy =  -76.0465047024 delta = 6.53643e-05
                 76171 integrals
  iter     6 energy =  -76.0465049868 delta = 3.80595e-05
                 76172 integrals
  iter     7 energy =  -76.0465049980 delta = 8.45565e-06
                 76172 integrals
  iter     8 energy =  -76.0465049985 delta = 1.58220e-06
                 76172 integrals
  iter     9 energy =  -76.0465049985 delta = 3.15085e-07

  HOMO is     1  B2 =  -0.501472
  LUMO is     4  A1 =   0.154726

  total scf energy =  -76.0465049985

  SCF::compute: gradient accuracy = 3.1427830e-05

  Total Gradient:
       1   O   0.0000000000   0.0000000000  -0.0229744264
       2   H  -0.0136694676  -0.0000000000   0.0114872132
       3   H   0.0136694676  -0.0000000000   0.0114872132

  Max Gradient     :   0.0229744264   0.0001000000  no
  Max Displacement :   0.0186577882   0.0001000000  no
  Gradient*Displace:   0.0010005802   0.0001000000  no

  taking step of size 0.039784

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000     0.0000000000     0.3765301810]
       2     H [    0.7525108470     0.0000000000    -0.1882650905]
       3     H [   -0.7525108470    -0.0000000000    -0.1882650905]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 2.0427558e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3503991794

  Using symmetric orthogonalization.
  n(SO):            14     2     9     5
  Maximum orthogonalization residual = 4.54934
  Minimum orthogonalization residual = 0.0170561
                 76171 integrals
  iter     1 energy =  -76.0449228101 delta = 8.66207e-02
                 76172 integrals
  iter     2 energy =  -76.0469516588 delta = 4.87548e-03
                 76171 integrals
  iter     3 energy =  -76.0469930767 delta = 7.84452e-04
                 76172 integrals
  iter     4 energy =  -76.0469963080 delta = 1.44943e-04
                 76171 integrals
  iter     5 energy =  -76.0469968325 delta = 4.52631e-05
                 76171 integrals
  iter     6 energy =  -76.0469969613 delta = 2.89019e-05
                 76172 integrals
  iter     7 energy =  -76.0469969648 delta = 4.30920e-06
                 76171 integrals
  iter     8 energy =  -76.0469969649 delta = 9.43387e-07

  HOMO is     1  B2 =  -0.500390
  LUMO is     4  A1 =   0.152799

  total scf energy =  -76.0469969649

  SCF::compute: gradient accuracy = 2.0427558e-05

  Total Gradient:
       1   O   0.0000000000   0.0000000000  -0.0017173768
       2   H   0.0009892959  -0.0000000000   0.0008586884
       3   H  -0.0009892959  -0.0000000000   0.0008586884

  Max Gradient     :   0.0017173768   0.0001000000  no
  Max Displacement :   0.0050050345   0.0001000000  no
  Gradient*Displace:   0.0000216386   0.0001000000  yes

  taking step of size 0.009528

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000    -0.0000000000     0.3789409357]
       2     H [    0.7498622966     0.0000000000    -0.1894704678]
       3     H [   -0.7498622966    -0.0000000000    -0.1894704678]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 1.9906257e-08

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3510377681

  Using symmetric orthogonalization.
  n(SO):            14     2     9     5
  Maximum orthogonalization residual = 4.5547
  Minimum orthogonalization residual = 0.016993
                 76171 integrals
  iter     1 energy =  -76.0469396920 delta = 8.82927e-02
                 76172 integrals
  iter     2 energy =  -76.0470093985 delta = 8.63059e-04
                 76172 integrals
  iter     3 energy =  -76.0470108035 delta = 1.45511e-04
                 76172 integrals
  iter     4 energy =  -76.0470108351 delta = 1.89163e-05
                 76172 integrals
  iter     5 energy =  -76.0470108386 delta = 5.13469e-06
                 76172 integrals
  iter     6 energy =  -76.0470108390 delta = 1.31902e-06
                 76172 integrals
  iter     7 energy =  -76.0470108391 delta = 7.09955e-07
                 76172 integrals
  iter     8 energy =  -76.0470108391 delta = 1.09080e-07

  HOMO is     1  B2 =  -0.500589
  LUMO is     4  A1 =   0.152655

  total scf energy =  -76.0470108391

  SCF::compute: gradient accuracy = 1.9906257e-06

  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0004822494
       2   H   0.0002794017  -0.0000000000   0.0002411247
       3   H  -0.0002794017  -0.0000000000   0.0002411247

  Max Gradient     :   0.0004822494   0.0001000000  no
  Max Displacement :   0.0019724762   0.0001000000  no
  Gradient*Displace:   0.0000023932   0.0001000000  yes

  taking step of size 0.003740

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000     0.0000000000     0.3798853536]
       2     H [    0.7488185071     0.0000000000    -0.1899426768]
       3     H [   -0.7488185071    -0.0000000000    -0.1899426768]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 5.6042176e-09

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.3512849288

  Using symmetric orthogonalization.
  n(SO):            14     2     9     5
  Maximum orthogonalization residual = 4.55682
  Minimum orthogonalization residual = 0.0169694
                 76172 integrals
  iter     1 energy =  -76.0470010665 delta = 8.84449e-02
                 76172 integrals
  iter     2 energy =  -76.0470118055 delta = 3.40479e-04
                 76172 integrals
  iter     3 energy =  -76.0470120224 delta = 5.72396e-05
                 76172 integrals
  iter     4 energy =  -76.0470120273 delta = 7.47243e-06
                 76172 integrals
  iter     5 energy =  -76.0470120278 delta = 1.93468e-06
                 76172 integrals
  iter     6 energy =  -76.0470120279 delta = 5.84930e-07
                 76172 integrals
  iter     7 energy =  -76.0470120279 delta = 2.82940e-07
                 76172 integrals
  iter     8 energy =  -76.0470120279 delta = 4.35508e-08
                 76172 integrals
  iter     9 energy =  -76.0470120279 delta = 7.11018e-09

  HOMO is     1  B2 =  -0.500667
  LUMO is     4  A1 =   0.152598

  total scf energy =  -76.0470120279

  SCF::compute: gradient accuracy = 5.6042176e-07

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0000028316
       2   H  -0.0000022723  -0.0000000000  -0.0000014158
       3   H   0.0000022723  -0.0000000000  -0.0000014158

  Max Gradient     :   0.0000028316   0.0001000000  yes
  Max Displacement :   0.0000139914   0.0001000000  yes
  Gradient*Displace:   0.0000000001   0.0001000000  yes

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

  Value of the MolecularEnergy:  -76.0470120279

  Function Parameters:
    value_accuracy    = 6.334429e-10 (5.604218e-09) (computed)
    gradient_accuracy = 6.334429e-08 (5.604218e-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 = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [   -0.0000000000     0.0000000000     0.3798853536]
         2     H [    0.7488185071     0.0000000000    -0.1899426768]
         3     H [   -0.7488185071    -0.0000000000    -0.1899426768]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.94097    1    2         O-H
      STRE       s2     0.94097    1    3         O-H
    Bends:
      BEND       b1   105.45995    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   -0.891932  3.729839  5.153844  0.008249
      2    H    0.445966  0.551118  0.002917
      3    H    0.445966  0.551118  0.002917

  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_scf6311gssc2vopt.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         2.53 2.74
  NAO:                        0.03 0.03
  calc:                       2.30 2.49
    compute gradient:         1.09 1.20
      nuc rep:                0.00 0.00
      one electron gradient:  0.12 0.12
      overlap gradient:       0.05 0.05
      two electron gradient:  0.92 1.02
        contribution:         0.39 0.50
          start thread:       0.39 0.39
          stop thread:        0.00 0.11
        setup:                0.53 0.52
    vector:                   1.20 1.27
      density:                0.01 0.02
      evals:                  0.04 0.04
      extrap:                 0.07 0.06
      fock:                   0.89 0.97
        accum:                0.00 0.00
        ao_gmat:              0.50 0.57
          start thread:       0.49 0.50
          stop thread:        0.01 0.06
        init pmax:            0.00 0.00
        local data:           0.01 0.01
        setup:                0.14 0.16
        sum:                  0.00 0.00
        symm:                 0.18 0.20
  input:                      0.20 0.22
    vector:                   0.02 0.04
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      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:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01

  End Time: Sat Apr  6 13:34:24 2002

