
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:24:50 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.
  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 /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.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      nuclear repulsion energy =    0.0264588624

      iter     1 energy =   -0.9331636991 delta = 8.16497e-01

      <S^2>exact = 2.000000
      <S^2>      = 2.000000

      total scf energy =   -0.9331636991

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(SO):             4     0     1     1     0     4     1     1
        Maximum orthogonalization residual = 2.26144
        Minimum orthogonalization residual = 0.109211
        The number of electrons in the projected density = 1.99895

      Projecting the guess density.

        The number of electrons in the guess density = 0
        The number of electrons in the projected density = 0

  alpha = [ 1 0 0 0 0 1 0 0 ]
  beta  = [ 0 0 0 0 0 0 0 0 ]

  Molecular formula H2

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = uscf_dh2ubp866311gssd2h
    restart_file  = uscf_dh2ubp866311gssd2h.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

  Initializing ShellExtent
    nshell = 8
    ncell = 102675
    ave nsh/cell = 0.724899
    max nsh/cell = 4
  nuclear repulsion energy =    0.0264588624

  Total integration points = 2686
  Integrated electron density error = -0.000003912326
  iter     1 energy =   -0.9394097829 delta = 6.84658e-02
  Total integration points = 2686
  Integrated electron density error = -0.000008205603
  iter     2 energy =   -0.9974673674 delta = 2.69778e-02
  Total integration points = 7430
  Integrated electron density error = -0.000000473231
  iter     3 energy =   -0.9998436470 delta = 9.02802e-03
  Total integration points = 7430
  Integrated electron density error = -0.000000476361
  iter     4 energy =   -1.0000216260 delta = 2.86546e-03
  Total integration points = 16162
  Integrated electron density error = 0.000001994339
  iter     5 energy =   -1.0000408779 delta = 9.06292e-04
  Total integration points = 16162
  Integrated electron density error = 0.000002012288
  iter     6 energy =   -1.0000429807 delta = 2.90820e-04
  Total integration points = 30362
  Integrated electron density error = -0.000000418061
  iter     7 energy =   -1.0000429580 delta = 9.58546e-05
  Total integration points = 30362
  Integrated electron density error = -0.000000417723
  iter     8 energy =   -1.0000429835 delta = 3.15718e-05
  Total integration points = 30362
  Integrated electron density error = -0.000000417393
  iter     9 energy =   -1.0000429864 delta = 1.05227e-05
  Total integration points = 30362
  Integrated electron density error = -0.000000417353
  iter    10 energy =   -1.0000429868 delta = 3.61244e-06
  Total integration points = 30362
  Integrated electron density error = -0.000000417362
  iter    11 energy =   -1.0000429868 delta = 1.20566e-06
  Total integration points = 30362
  Integrated electron density error = -0.000000417364
  iter    12 energy =   -1.0000429868 delta = 4.00804e-07
  Total integration points = 30362
  Integrated electron density error = -0.000000417364
  iter    13 energy =   -1.0000429868 delta = 1.33406e-07
  Total integration points = 30362
  Integrated electron density error = -0.000000417363
  iter    14 energy =   -1.0000429868 delta = 4.43891e-08
  Total integration points = 30362
  Integrated electron density error = -0.000000417363
  iter    15 energy =   -1.0000429868 delta = 1.47772e-08

  <S^2>exact = 2.000000
  <S^2>      = 2.000000

  total scf energy =   -1.0000429868

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

  Initializing ShellExtent
    nshell = 8
    ncell = 102675
    ave nsh/cell = 0.724899
    max nsh/cell = 4
  Total integration points = 30362
  Integrated electron density error = -0.000000418529
  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0000000099
       2   H  -0.0000000000  -0.0000000000   0.0000000099

  Value of the MolecularEnergy:   -1.0000429868


  Gradient of the MolecularEnergy:
      1   -0.0000000099

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.919091e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.919091e-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: H2
      molecule<Molecule>: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000    10.0000000000]
           2     H [    0.0000000000     0.0000000000   -10.0000000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783

      Bonds:
        STRE       s1    19.99999    1    2         H-H

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

    GaussianBasisSet:
      nbasis = 12
      nshell = 8
      nprim  = 12
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    H    0.000000  1.000000 -0.000000
        2    H    0.000000  1.000000 -0.000000

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 2
      nbeta = 0
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

    Functional:
      Standard Density Functional: BP86
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type P86CFunctional
        +1.0000000000000000
          Object of type PZ81LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         3.95 4.50
  NAO:                        0.02 0.02
  calc:                       3.75 4.31
    compute gradient:         0.55 0.59
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.01 0.01
      two electron gradient:  0.53 0.58
        grad:                 0.53 0.58
          integrate:          0.31 0.35
          two-body:           0.01 0.01
    vector:                   3.20 3.71
      density:                0.01 0.01
      evals:                  0.03 0.03
      extrap:                 0.06 0.05
      fock:                   2.89 3.41
        integrate:            2.49 3.03
        start thread:         0.00 0.01
        stop thread:          0.00 0.00
  input:                      0.18 0.18
    vector:                   0.02 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.01
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:24:54 2002

