
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.1-beta

  Machine:    x86_64-unknown-linux-gnu
  User:       mlleinin@pulsar
  Start Time: Tue Feb 21 01:12:12 2006

  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/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/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/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.
      Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/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 = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

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

      nuclear repulsion energy =    9.1571164588

      integral intermediate storage = 16350 bytes
      integral cache = 31983202 bytes
      Beginning iterations.  Basis is STO-3G.
                       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

  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  The following keywords in "./clscf_h2okmlypsto3gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = ./clscf_h2okmlypsto3gc2v
    restart_file  = ./clscf_h2okmlypsto3gc2v.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

  nuclear repulsion energy =    9.1571164588

  integral intermediate storage = 16350 bytes
  integral cache = 31983202 bytes
  Beginning iterations.  Basis is STO-3G.
                   565 integrals
  Total integration points = 4009
  Integrated electron density error = 0.000130126989
  iter     1 energy =  -75.1917753053 delta = 7.73012e-01
                   565 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000001911166
  iter     2 energy =  -75.1919110997 delta = 6.00285e-03
                   565 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000001911626
  iter     3 energy =  -75.1919265784 delta = 2.22759e-03
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552125
  iter     4 energy =  -75.1919263720 delta = 4.55761e-04
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552157
  iter     5 energy =  -75.1919264064 delta = 1.36632e-04
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552076
  iter     6 energy =  -75.1919264064 delta = 1.04178e-07
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001552076
  iter     7 energy =  -75.1919264064 delta = 2.10691e-08

  HOMO is     1  B2 =  -0.272916
  LUMO is     4  A1 =   0.435364

  total scf energy =  -75.1919264064

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

  Total integration points = 46071
  Integrated electron density error = 0.000001552238
  Total Gradient:
       1   O  -0.0000000000   0.0000000000  -0.0834605014
       2   H  -0.0193618979  -0.0000000000   0.0417302507
       3   H   0.0193618979   0.0000000000   0.0417302507

  Value of the MolecularEnergy:  -75.1919264064


  Gradient of the MolecularEnergy:
      1    0.0699130965
      2   -0.0046960793

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.587663e-10 (1.000000e-08) (computed)
      gradient_accuracy = 4.587663e-08 (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

    Electronic basis:
      GaussianBasisSet:
        nbasis = 7
        nshell = 4
        nprim  = 12
        name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    O   -0.426018  3.738409  4.687609
        2    H    0.213009  0.786991
        3    H    0.213009  0.786991

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.000000

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

    Functional:
      Standard Density Functional: KMLYP
      Sum of Functionals:
        +0.5570000000000001 Hartree-Fock Exchange
        +0.4430000000000000
          Object of type SlaterXFunctional
        +0.5520000000000000
          Object of type VWN1LCFunctional
        +0.4480000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         2.05 2.05
  NAO:                        0.00 0.00
  calc:                       1.99 1.99
    compute gradient:         0.74 0.74
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.73 0.73
        grad:                 0.73 0.73
          integrate:          0.70 0.70
          two-body:           0.01 0.01
            contribution:     0.00 0.00
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.00 0.00
    vector:                   1.26 1.26
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   1.21 1.22
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.20 1.21
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.01 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.06 0.05
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 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: Tue Feb 21 01:12:14 2006

