
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n102
  Start Time: Sun Jan  9 18:46:46 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/aug-cc-pv5z.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):            31    11    19    19    11    31    19    19
        Maximum orthogonalization residual = 6.63706
        Minimum orthogonalization residual = 5.57489e-06
        The number of electrons in the projected density = 1.99969

  docc = [ 1 0 0 0 0 0 0 0 ]
  nbasis = 160

  Molecular formula H2

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis1_h2scfaugccpv5zd2h
    restart_file  = basis1_h2scfaugccpv5zd2h.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 = 3263804 bytes
  integral cache = 28530116 bytes
  nuclear repulsion energy =    0.7151043905

              44232136 integrals
  iter     1 energy =   -1.1254050851 delta = 3.23451e-03
              44233018 integrals
  iter     2 energy =   -1.1333289735 delta = 5.27155e-04
              44233018 integrals
  iter     3 energy =   -1.1336072054 delta = 1.17784e-04
              44233018 integrals
  iter     4 energy =   -1.1336183432 delta = 2.78663e-05
              44233018 integrals
  iter     5 energy =   -1.1336187746 delta = 7.14224e-06
              44233018 integrals
  iter     6 energy =   -1.1336187751 delta = 5.02574e-07
              44233018 integrals
  iter     7 energy =   -1.1336187751 delta = 2.41691e-08

  HOMO is     1  Ag =  -0.594914
  LUMO is     2  Ag =   0.038624

  total scf energy =   -1.1336187751

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

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0047586011
       2   H   0.0000000000   0.0000000000  -0.0047586011
Value of the MolecularEnergy:   -1.1336187751


  Gradient of the MolecularEnergy:
      1    0.0047586011

  Function Parameters:
    value_accuracy    = 5.421192e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.421192e-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     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 = 160
    nshell = 40
    nprim  = 46
    name = "aug-cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    H   -0.000000  0.997232  0.001689  0.000672  0.000374  0.000033
      2    H   -0.000000  0.997232  0.001689  0.000672  0.000374  0.000033

  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_h2scfaugccpv5zd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         122.37 122.40
  NAO:                          0.45   0.45
  calc:                       121.45 121.46
    compute gradient:          43.00  43.00
      nuc rep:                  0.00   0.00
      one electron gradient:    0.68   0.69
      overlap gradient:         0.22   0.22
      two electron gradient:   42.10  42.10
        contribution:          39.83  39.83
          start thread:        39.82  39.82
          stop thread:          0.00   0.00
        setup:                  2.27   2.27
    vector:                    78.45  78.45
      density:                  0.00   0.01
      evals:                    0.04   0.02
      extrap:                   0.02   0.02
      fock:                    78.17  78.19
        accum:                  0.00   0.00
        ao_gmat:               76.84  76.85
          start thread:        76.84  76.85
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.07   0.05
        setup:                  0.56   0.58
        sum:                    0.00   0.00
        symm:                   0.63   0.63
  input:                        0.47   0.49
    vector:                     0.01   0.00
      density:                  0.01   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 18:48:49 2005

