
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n94
  Start Time: Sun Jan  9 18:47:02 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.
  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/sto-6g.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 = 1.65987
      Minimum orthogonalization residual = 0.340127
      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 =    0.7151043905

                         4 integrals
      iter     1 energy =   -1.1167593102 delta = 6.95656e-01
                         4 integrals
      iter     2 energy =   -1.1167593102 delta = 0.00000e+00

      HOMO is     1  Ag =  -0.578554
      LUMO is     1 B1u =   0.671144

      total scf energy =   -1.1167593102

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             1     0     0     0     0     1     0     0
        Maximum orthogonalization residual = 1.65973
        Minimum orthogonalization residual = 0.340269
        The number of electrons in the projected density = 1.99954

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 2

  Molecular formula H2

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis1_h2scfsto6gd2h
    restart_file  = basis1_h2scfsto6gd2h.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 = 8155 bytes
  integral cache = 31991797 bytes
  nuclear repulsion energy =    0.7151043905

                     4 integrals
  iter     1 energy =   -1.1253721975 delta = 6.95716e-01
                     4 integrals
  iter     2 energy =   -1.1253721975 delta = 0.00000e+00

  HOMO is     1  Ag =  -0.582889
  LUMO is     1 B1u =   0.667941

  total scf energy =   -1.1253721975

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

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0294548318
       2   H   0.0000000000   0.0000000000  -0.0294548318
Value of the MolecularEnergy:   -1.1253721975


  Gradient of the MolecularEnergy:
      1    0.0294548318

  Function Parameters:
    value_accuracy    = 0.000000e+00 (1.000000e-08) (computed)
    gradient_accuracy = 0.000000e+00 (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     0.3700000000]
         2     H [    0.0000000000     0.0000000000    -0.3700000000]
      }
    )
    Atomic Masses:
        1.00783    1.00783

    Bonds:
      STRE       s1     0.74000    1    2         H-H

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

  GaussianBasisSet:
    nbasis = 2
    nshell = 2
    nprim  = 12
    name = "STO-6G"
  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 ]

  The following keywords in "basis1_h2scfsto6gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.07 0.09
  NAO:                        0.00 0.00
  calc:                       0.02 0.02
    compute gradient:         0.01 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.00
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 0.00
        accum:                0.00 0.00
        ao_gmat:              0.01 0.00
          start thread:       0.01 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
  input:                      0.05 0.07
    vector:                   0.01 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.01 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:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:02 2005

