
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n66
  Start Time: Sun Jan  9 18:52:22 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.
  Molecule: setting point group to d2h
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.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):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1.66644
      Minimum orthogonalization residual = 0.333559
      docc = [ 1 0 0 0 0 0 0 0 ]
      nbasis = 2

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 2107 bytes
      integral cache = 31997845 bytes
      nuclear repulsion energy =    0.7249326630

                         4 integrals
      iter     1 energy =   -1.1171952289 delta = 6.92914e-01
                         4 integrals
      iter     2 energy =   -1.1171952289 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.582729
      LUMO is     1 B1u =   0.681615

      total scf energy =   -1.1171952289

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             2     0     0     0     0     2     0     0
        Maximum orthogonalization residual = 2.84834
        Minimum orthogonalization residual = 0.0941708
        The number of electrons in the projected density = 1.9994

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 4

  Molecular formula H2

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = dft_h2hfs631gsauto
    restart_file  = dft_h2hfs631gsauto.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 = 3698 bytes
  integral cache = 31996142 bytes
  nuclear repulsion energy =    0.7249326630

                    31 integrals
  Total integration points = 2686
  Integrated electron density error = -0.000001104461
  iter     1 energy =   -1.0320636734 delta = 2.08256e-01
                    31 integrals
  Total integration points = 7430
  Integrated electron density error = 0.000004156597
  iter     2 energy =   -1.0375253757 delta = 5.05111e-02
                    31 integrals
  Total integration points = 7430
  Integrated electron density error = 0.000004380720
  iter     3 energy =   -1.0379780892 delta = 1.08911e-02
                    31 integrals
  Total integration points = 30362
  Integrated electron density error = 0.000000000358
  iter     4 energy =   -1.0379747303 delta = 9.85920e-05
                    31 integrals
  Total integration points = 30362
  Integrated electron density error = 0.000000000409
  iter     5 energy =   -1.0379747303 delta = 2.79371e-06
                    31 integrals
  Total integration points = 30362
  Integrated electron density error = 0.000000000412
  iter     6 energy =   -1.0379747303 delta = 7.52503e-08

  HOMO is     1  Ag =  -0.330015
  LUMO is     1 B1u =   0.118613

  total scf energy =   -1.0379747303

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

  Total integration points = 30362
  Integrated electron density error = -0.000000000813
  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0355782233
       2   H  -0.0000000000  -0.0000000000   0.0355782233
Value of the MolecularEnergy:   -1.0379747303


  Gradient of the MolecularEnergy:
      1   -0.0355782233

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.642650e-11 (1.000000e-08) (computed)
      gradient_accuracy = 5.642650e-09 (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: H2
      molecule<Molecule>: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000     0.3649837261]
           2     H [    0.0000000000     0.0000000000    -0.3649837261]
        }
      )
      Atomic Masses:
          1.00783    1.00783

      Bonds:
        STRE       s1     0.72997    1    2         H-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 4
      nshell = 4
      nprim  = 8
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S) 
        1    H    0.000000  1.000000
        2    H    0.000000  1.000000

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

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

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "dft_h2hfs631gsauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.54 0.53
  NAO:                        0.01 0.00
  calc:                       0.46 0.46
    compute gradient:         0.15 0.15
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.15 0.15
        grad:                 0.15 0.15
          integrate:          0.11 0.11
          two-body:           0.00 0.00
            contribution:     0.00 0.00
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.00 0.00
    vector:                   0.31 0.31
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.26 0.26
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            0.26 0.24
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00
  input:                      0.07 0.07
    vector:                   0.00 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        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 18:52:22 2005

