
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n67
  Start Time: Sun Jan  9 18:51:00 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.

  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/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):             6     0     3     2
      Maximum orthogonalization residual = 1.85639
      Minimum orthogonalization residual = 0.320666
      docc = [ 5 0 2 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =   13.0388833027

                      2797 integrals
      iter     1 energy = -394.0730895616 delta = 7.54440e-01
                      2795 integrals
      iter     2 energy = -394.3060817382 delta = 1.68919e-01
                      2797 integrals
      iter     3 energy = -394.3112250769 delta = 2.60300e-02
                      2795 integrals
      iter     4 energy = -394.3114605983 delta = 6.68030e-03
                      2797 integrals
      iter     5 energy = -394.3114680774 delta = 8.18810e-04
                      2796 integrals
      iter     6 energy = -394.3114681672 delta = 1.40297e-04
                      2797 integrals
      iter     7 energy = -394.3114681844 delta = 3.23291e-06

      HOMO is     2  B2 =  -0.277822
      LUMO is     3  B1 =   0.480292

      total scf energy = -394.3114681844

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            12     1     6     4
        Maximum orthogonalization residual = 4.47162
        Minimum orthogonalization residual = 0.0151987
        The number of electrons in the projected density = 17.9719

  docc = [ 5 0 2 2 ]
  nbasis = 23

  Molecular formula H2S

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = dft_h2shfsultrafine631gsc2v
    restart_file  = dft_h2shfsultrafine631gsc2v.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 = 132965 bytes
  integral cache = 31862619 bytes
  nuclear repulsion energy =   13.0388833027

                 39024 integrals
  Total integration points = 5683
  Integrated electron density error = 0.000121109952
  iter     1 energy = -396.3680668555 delta = 3.42488e-01
                 39022 integrals
  Total integration points = 5683
  Integrated electron density error = 0.000260878803
  iter     2 energy = -396.5754812398 delta = 1.16307e-01
                 39024 integrals
  Total integration points = 14755
  Integrated electron density error = -0.000021138187
  iter     3 energy = -396.5865836970 delta = 6.95623e-02
                 38981 integrals
  Total integration points = 14755
  Integrated electron density error = -0.000020557402
  iter     4 energy = -396.6252558645 delta = 3.16896e-02
                 39024 integrals
  Total integration points = 31151
  Integrated electron density error = 0.000008255812
  iter     5 energy = -396.6253564552 delta = 3.02993e-03
                 38988 integrals
  Total integration points = 31151
  Integrated electron density error = 0.000008307839
  iter     6 energy = -396.6254604447 delta = 1.41557e-03
                 39024 integrals
  Total integration points = 139055
  Integrated electron density error = 0.000000000147
  iter     7 energy = -396.6254579770 delta = 9.07981e-05
                 38974 integrals
  Total integration points = 139055
  Integrated electron density error = 0.000000000147
  iter     8 energy = -396.6254579876 delta = 1.23834e-05
                 39024 integrals
  Total integration points = 346099
  Integrated electron density error = -0.000000000213
  iter     9 energy = -396.6254579884 delta = 7.32841e-07
                 38980 integrals
  Total integration points = 346099
  Integrated electron density error = -0.000000000212
  iter    10 energy = -396.6254579884 delta = 1.27813e-07
                 39024 integrals
  Total integration points = 346099
  Integrated electron density error = -0.000000000212
  iter    11 energy = -396.6254579884 delta = 1.52399e-08

  HOMO is     2  B2 =  -0.179282
  LUMO is     3  B1 =   0.039084

  total scf energy = -396.6254579884

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

  Total integration points = 346099
  Integrated electron density error = -0.000000000543
  Total Gradient:
       1   S   0.0000000000  -0.0000000000  -0.0408003705
       2   H  -0.0187455859  -0.0000000000   0.0204001852
       3   H   0.0187455859   0.0000000000   0.0204001852
Value of the MolecularEnergy: -396.6254579884


  Gradient of the MolecularEnergy:
      1   -0.0384820081
      2   -0.0086878203

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 2.102014e-09 (1.000000e-08) (computed)
      gradient_accuracy = 2.102014e-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: H2S
      molecule<Molecule>: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     S [    0.0000000000     0.0000000000     0.6043000000]
           2     H [    0.9730000000     0.0000000000    -0.2971000000]
           3     H [   -0.9730000000    -0.0000000000    -0.2971000000]
        }
      )
      Atomic Masses:
         31.97207    1.00783    1.00783

      Bonds:
        STRE       s1     1.32637    1    2         S-H
        STRE       s2     1.32637    1    3         S-H
      Bends:
        BEND       b1    94.37514    2    1    3      H-S-H

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

    GaussianBasisSet:
      nbasis = 23
      nshell = 9
      nprim  = 25
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    S   -0.360385  5.740321  10.598809  0.021255
        2    H    0.180193  0.819807
        3    H    0.180193  0.819807

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

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 9
      docc = [ 5 0 2 2 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned ultrafine grid employed
  The following keywords in "dft_h2shfsultrafine631gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         15.42 15.41
  NAO:                         0.01  0.01
  calc:                       15.29 15.29
    compute gradient:          5.85  5.85
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.01  0.00
      two electron gradient:   5.83  5.83
        grad:                  5.83  5.83
          integrate:           5.66  5.66
          two-body:            0.09  0.09
            contribution:      0.03  0.04
              start thread:    0.03  0.03
              stop thread:     0.00  0.00
            setup:             0.06  0.06
    vector:                    9.44  9.44
      density:                 0.00  0.00
      evals:                   0.00  0.01
      extrap:                  0.00  0.01
      fock:                    9.34  9.31
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:             9.12  9.13
        local data:            0.00  0.00
        setup:                 0.00  0.01
        start thread:          0.14  0.12
        stop thread:           0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.04  0.02
  input:                       0.11  0.11
    vector:                    0.03  0.03
      density:                 0.00  0.00
      evals:                   0.01  0.00
      extrap:                  0.00  0.00
      fock:                    0.01  0.02
        accum:                 0.00  0.00
        ao_gmat:               0.00  0.01
          start thread:        0.00  0.01
          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:                  0.01  0.01

  End Time: Sun Jan  9 18:51:15 2005

