
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n112
  Start Time: Sun Jan  9 18:48:22 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.

  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/pc-4.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 = 1.85534
      Minimum orthogonalization residual = 0.317269
      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 =   13.1448202884

                      2797 integrals
      iter     1 energy = -394.0807044144 delta = 7.53776e-01
                      2795 integrals
      iter     2 energy = -394.3040167919 delta = 1.64378e-01
                      2797 integrals
      iter     3 energy = -394.3098964833 delta = 2.85771e-02
                      2796 integrals
      iter     4 energy = -394.3101780191 delta = 7.47406e-03
                      2797 integrals
      iter     5 energy = -394.3101840977 delta = 8.97384e-04
                      2796 integrals
      iter     6 energy = -394.3101841923 delta = 1.51716e-04
                      2797 integrals
      iter     7 energy = -394.3101842184 delta = 3.01669e-06

      HOMO is     2  B2 =  -0.277644
      LUMO is     3  B1 =   0.498034

      total scf energy = -394.3101842184

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            81    37    66    47
        Maximum orthogonalization residual = 8.32971
        Minimum orthogonalization residual = 5.58992e-05
        The number of electrons in the projected density = 17.9801

  docc = [ 5 0 2 2 ]
  nbasis = 231

  Molecular formula H2S

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis2_h2sscfpc4c2v
    restart_file  = basis2_h2sscfpc4c2v.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 = 13124488 bytes
  integral cache = 18446776 bytes
  nuclear repulsion energy =   13.1448202884

             171972597 integrals
  iter     1 energy = -398.4119810703 delta = 3.42094e-02
             179418679 integrals
  iter     2 energy = -398.6984146577 delta = 8.81406e-03
             177207296 integrals
  iter     3 energy = -398.7125727678 delta = 1.89276e-03
             185508666 integrals
  iter     4 energy = -398.7141358772 delta = 3.75663e-04
             179269700 integrals
  iter     5 energy = -398.7144489444 delta = 2.01112e-04
             175000547 integrals
  iter     6 energy = -398.7144739498 delta = 5.62565e-05
             188270121 integrals
  iter     7 energy = -398.7144765553 delta = 2.16033e-05
             175868188 integrals
  iter     8 energy = -398.7144766196 delta = 3.87782e-06
             190260107 integrals
  iter     9 energy = -398.7144766226 delta = 5.70247e-07
             177418819 integrals
  iter    10 energy = -398.7144766229 delta = 1.67232e-07
             177127536 integrals
  iter    11 energy = -398.7144766230 delta = 1.62105e-07
             191745486 integrals
  iter    12 energy = -398.7144766230 delta = 2.03681e-08

  HOMO is     2  B2 =  -0.385101
  LUMO is     6  A1 =   0.054477

  total scf energy = -398.7144766230

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

  Total Gradient:
       1   S   0.0000000000   0.0000000000  -0.0153691213
       2   H  -0.0014151498   0.0000000000   0.0076845607
       3   H   0.0014151498  -0.0000000000   0.0076845607
Value of the MolecularEnergy: -398.7144766230


  Gradient of the MolecularEnergy:
      1   -0.0125353483
      2    0.0079595849

  Function Parameters:
    value_accuracy    = 4.279950e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.279950e-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     0.5802901601]
         2     H [    0.9900398836     0.0000000000    -0.2851450800]
         3     H [   -0.9900398836    -0.0000000000    -0.2851450800]
      }
    )
    Atomic Masses:
       31.97207    1.00783    1.00783

    Bonds:
      STRE       s1     1.31497    1    2         S-H
      STRE       s2     1.31497    1    3         S-H
    Bends:
      BEND       b1    97.68387    2    1    3      H-S-H

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

  GaussianBasisSet:
    nbasis = 231
    nshell = 63
    nprim  = 121
    name = "pc-4"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    S   -0.199065  5.725079  10.446008  0.026073  0.001115  0.000592  0.000198
      2    H    0.099532  0.888340  0.009739  0.001832  0.000554  0.000003
      3    H    0.099532  0.888340  0.009739  0.001832  0.000554  0.000003

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

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

  The following keywords in "basis2_h2sscfpc4c2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU    Wall
mpqc:                         1347.19 1347.19
  NAO:                           0.97    0.97
  calc:                       1345.44 1345.43
    compute gradient:          421.98  421.98
      nuc rep:                   0.00    0.00
      one electron gradient:     1.91    1.91
      overlap gradient:          0.53    0.53
      two electron gradient:   419.54  419.54
        contribution:          412.36  412.35
          start thread:        412.33  412.33
          stop thread:           0.00    0.00
        setup:                   7.18    7.19
    vector:                    923.46  923.45
      density:                   0.03    0.04
      evals:                     0.21    0.20
      extrap:                    0.13    0.15
      fock:                    922.24  922.25
        accum:                   0.00    0.00
        ao_gmat:               919.28  919.25
          start thread:        919.28  919.24
          stop thread:           0.00    0.00
        init pmax:               0.01    0.01
        local data:              0.16    0.19
        setup:                   1.16    1.16
        sum:                     0.00    0.00
        symm:                    1.36    1.39
  input:                         0.77    0.79
    vector:                      0.03    0.03
      density:                   0.00    0.00
      evals:                     0.00    0.00
      extrap:                    0.01    0.00
      fock:                      0.02    0.02
        accum:                   0.00    0.00
        ao_gmat:                 0.01    0.01
          start thread:          0.01    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 19:10:50 2005

