  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

                    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 14:00:28 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.
  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 /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-31gS.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     1     2
      Maximum orthogonalization residual = 1.94039
      Minimum orthogonalization residual = 0.335627
      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 =    9.2914265473

                       565 integrals
      iter     1 energy =  -74.6442059283 delta = 7.46913e-01
                       565 integrals
      iter     2 energy =  -74.9411785471 delta = 2.32701e-01
                       565 integrals
      iter     3 energy =  -74.9598835707 delta = 6.74768e-02
                       565 integrals
      iter     4 energy =  -74.9608017389 delta = 1.82839e-02
                       565 integrals
      iter     5 energy =  -74.9608457808 delta = 4.27179e-03
                       565 integrals
      iter     6 energy =  -74.9608460189 delta = 2.87494e-04
                       565 integrals
      iter     7 energy =  -74.9608460194 delta = 1.50392e-05

      HOMO is     1  B1 =  -0.391179
      LUMO is     4  A1 =   0.614055

      total scf energy =  -74.9608460194

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            10     1     3     5
        Maximum orthogonalization residual = 4.69613
        Minimum orthogonalization residual = 0.0219193
        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      = input_hfh2oopt
    restart_file  = input_hfh2oopt.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 = 236328 bytes
  integral cache = 7760632 bytes
  nuclear repulsion energy =    9.2914265473

                 19108 integrals
  iter     1 energy =  -75.8313984939 delta = 2.12979e-01
                 19108 integrals
  iter     2 energy =  -75.9893342668 delta = 5.77199e-02
                 19108 integrals
  iter     3 energy =  -76.0061172655 delta = 1.48537e-02
                 19108 integrals
  iter     4 energy =  -76.0104307742 delta = 6.83190e-03
                 19108 integrals
  iter     5 energy =  -76.0107349333 delta = 2.29768e-03
                 19108 integrals
  iter     6 energy =  -76.0107461220 delta = 5.11193e-04
                 19108 integrals
  iter     7 energy =  -76.0107462842 delta = 5.25319e-05
                 19108 integrals
  iter     8 energy =  -76.0107462976 delta = 1.68043e-05
                 19108 integrals
  iter     9 energy =  -76.0107462983 delta = 4.02927e-06
                 19108 integrals
  iter    10 energy =  -76.0107462984 delta = 1.15008e-06

  HOMO is     1  B1 =  -0.498217
  LUMO is     4  A1 =   0.213089

  total scf energy =  -76.0107462984

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

  Total Gradient:
       1   O   0.0004691585   0.0000000000   0.0000000000
       2   H  -0.0002345793  -0.0000000000  -0.0002321292
       3   H  -0.0002345793  -0.0000000000   0.0002321292

  Max Gradient     :   0.0004691585   0.0001000000  no
  Max Displacement :   0.0005251506   0.0001000000  no
  Gradient*Displace:   0.0000005904   0.0001000000  yes

  taking step of size 0.001260

  CLHF: changing atomic coordinates:
  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 [   -0.0643878496     0.0000000000     0.0000000000]
       2     H [    0.5090030909    -0.0000000000     0.7542778978]
       3     H [    0.5090030909    -0.0000000000    -0.7542778978]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 4.1073160e-09

  integral intermediate storage = 236328 bytes
  integral cache = 7760632 bytes
  nuclear repulsion energy =    9.2869773137

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.69512
  Minimum orthogonalization residual = 0.0219359
                 19108 integrals
  iter     1 energy =  -76.0107459308 delta = 2.09882e-01
                 19108 integrals
  iter     2 energy =  -76.0107464003 delta = 1.07198e-04
                 19108 integrals
  iter     3 energy =  -76.0107464321 delta = 2.51663e-05
                 19108 integrals
  iter     4 energy =  -76.0107464399 delta = 1.00106e-05
                 19108 integrals
  iter     5 energy =  -76.0107464408 delta = 3.50122e-06
                 19108 integrals
  iter     6 energy =  -76.0107464409 delta = 1.79585e-06
                 19108 integrals
  iter     7 energy =  -76.0107464409 delta = 1.59204e-07
                 19108 integrals
  iter     8 energy =  -76.0107464409 delta = 3.21166e-08

  HOMO is     1  B1 =  -0.498191
  LUMO is     4  A1 =   0.212989

  total scf energy =  -76.0107464409

  SCF::compute: gradient accuracy = 4.1073160e-07

  Total Gradient:
       1   O  -0.0001629227   0.0000000000  -0.0000000000
       2   H   0.0000814614  -0.0000000000   0.0001757011
       3   H   0.0000814614  -0.0000000000  -0.0001757011

  Max Gradient     :   0.0001757011   0.0001000000  no
  Max Displacement :   0.0003394746   0.0001000000  no
  Gradient*Displace:   0.0000001265   0.0001000000  yes

  taking step of size 0.000461

  CLHF: changing atomic coordinates:
  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 [   -0.0643722169     0.0000000000     0.0000000000]
       2     H [    0.5089952746    -0.0000000000     0.7540982555]
       3     H [    0.5089952746    -0.0000000000    -0.7540982555]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  SCF::compute: energy accuracy = 2.2646775e-09

  integral intermediate storage = 236328 bytes
  integral cache = 7760632 bytes
  nuclear repulsion energy =    9.2885437487

  Using symmetric orthogonalization.
  n(SO):            10     1     3     5
  Maximum orthogonalization residual = 4.69553
  Minimum orthogonalization residual = 0.0219301
                 19108 integrals
  iter     1 energy =  -76.0107464455 delta = 2.09899e-01
                 19108 integrals
  iter     2 energy =  -76.0107465038 delta = 3.11946e-05
                 19108 integrals
  iter     3 energy =  -76.0107465066 delta = 7.31582e-06
                 19108 integrals
  iter     4 energy =  -76.0107465073 delta = 2.77883e-06
                 19108 integrals
  iter     5 energy =  -76.0107465073 delta = 7.57987e-07
                 19108 integrals
  iter     6 energy =  -76.0107465073 delta = 3.28992e-07
                 19108 integrals
  iter     7 energy =  -76.0107465073 delta = 3.76425e-08
                 19108 integrals
  iter     8 energy =  -76.0107465073 delta = 9.08826e-09

  HOMO is     1  B1 =  -0.498207
  LUMO is     4  A1 =   0.213021

  total scf energy =  -76.0107465073

  SCF::compute: gradient accuracy = 2.2646775e-07

  Total Gradient:
       1   O   0.0000139976   0.0000000000  -0.0000000000
       2   H  -0.0000069988  -0.0000000000   0.0000101516
       3   H  -0.0000069988  -0.0000000000  -0.0000101516

  Max Gradient     :   0.0000139976   0.0001000000  yes
  Max Displacement :   0.0000501800   0.0001000000  yes
  Gradient*Displace:   0.0000000018   0.0001000000  yes

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

  Value of the MolecularEnergy:  -76.0107465073

  Function Parameters:
    value_accuracy    = 1.997497e-09 (2.264677e-09) (computed)
    gradient_accuracy = 1.997497e-07 (2.264677e-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
      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 [   -0.0643722169     0.0000000000     0.0000000000]
         2     H [    0.5089952746    -0.0000000000     0.7540982555]
         3     H [    0.5089952746    -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   -0.954781  3.748694  5.194840  0.011247
      2    H    0.477391  0.522609
      3    H    0.477391  0.522609

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

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

                               CPU Wall
mpqc:                         0.89 0.92
  NAO:                        0.02 0.02
  calc:                       0.69 0.71
    compute gradient:         0.32 0.33
      nuc rep:                0.00 0.00
      one electron gradient:  0.04 0.04
      overlap gradient:       0.01 0.02
      two electron gradient:  0.27 0.28
        contribution:         0.06 0.07
          start thread:       0.06 0.05
          stop thread:        0.00 0.01
        setup:                0.21 0.21
    vector:                   0.36 0.37
      density:                0.00 0.01
      evals:                  0.03 0.02
      extrap:                 0.05 0.03
      fock:                   0.20 0.23
        accum:                0.00 0.00
        ao_gmat:              0.07 0.09
          start thread:       0.07 0.08
          stop thread:        0.00 0.01
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.03 0.06
        sum:                  0.00 0.00
        symm:                 0.10 0.07
  input:                      0.18 0.19
    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:              0.00 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:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sat Apr  6 14:00:29 2002

