
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n89
  Start Time: Sun Jan  9 18:46:20 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.

  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/6-311gSS.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     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      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 =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            14     2     9     5
        Maximum orthogonalization residual = 4.47996
        Minimum orthogonalization residual = 0.0185137
        The number of electrons in the projected density = 9.99141

  docc = [ 3 0 1 1 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis1_h2oscf6311gssc2v
    restart_file  = basis1_h2oscf6311gssc2v.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 = 130299 bytes
  integral cache = 31862261 bytes
  nuclear repulsion energy =    9.2104861547

                 76145 integrals
  iter     1 energy =  -75.7276575587 delta = 9.87174e-02
                 76172 integrals
  iter     2 energy =  -76.0318682623 delta = 3.60528e-02
                 76171 integrals
  iter     3 energy =  -76.0441318909 delta = 6.50469e-03
                 76172 integrals
  iter     4 energy =  -76.0456955236 delta = 2.48502e-03
                 76171 integrals
  iter     5 energy =  -76.0460183748 delta = 9.27005e-04
                 76171 integrals
  iter     6 energy =  -76.0460720019 delta = 5.84309e-04
                 76172 integrals
  iter     7 energy =  -76.0460723562 delta = 3.85365e-05
                 76172 integrals
  iter     8 energy =  -76.0460723962 delta = 1.26316e-05
                 76171 integrals
  iter     9 energy =  -76.0460723998 delta = 3.94928e-06
                 76172 integrals
  iter    10 energy =  -76.0460723999 delta = 9.46720e-07
                 76171 integrals
  iter    11 energy =  -76.0460723999 delta = 1.55578e-07
                 76172 integrals
  iter    12 energy =  -76.0460723999 delta = 3.08652e-08

  HOMO is     1  B2 =  -0.497991
  LUMO is     4  A1 =   0.151783

  total scf energy =  -76.0460723999

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

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0075629124
       2   H   0.0183224837  -0.0000000000  -0.0037814562
       3   H  -0.0183224837  -0.0000000000  -0.0037814562
Value of the MolecularEnergy:  -76.0460723999


  Gradient of the MolecularEnergy:
      1   -0.0096474631
      2    0.0260160014

  Function Parameters:
    value_accuracy    = 9.036491e-09 (1.000000e-08) (computed)
    gradient_accuracy = 9.036491e-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     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    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   -0.904340  3.732339  5.164408  0.007593
      2    H    0.452170  0.545018  0.002812
      3    H    0.452170  0.545018  0.002812

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

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscf6311gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.39 0.39
  NAO:                        0.02 0.02
  calc:                       0.27 0.27
    compute gradient:         0.09 0.09
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.07 0.07
        contribution:         0.06 0.06
          start thread:       0.06 0.05
          stop thread:        0.00 0.00
        setup:                0.01 0.02
    vector:                   0.18 0.18
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.01
      fock:                   0.15 0.15
        accum:                0.00 0.00
        ao_gmat:              0.10 0.10
          start thread:       0.10 0.10
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.02
        sum:                  0.00 0.00
        symm:                 0.03 0.03
  input:                      0.10 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 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 18:46:21 2005

