
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n99
  Start Time: Sun Jan  9 18:47:45 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-1-aug.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):            20     4    13     8
        Maximum orthogonalization residual = 5.64269
        Minimum orthogonalization residual = 0.00311703
        The number of electrons in the projected density = 17.9665

  docc = [ 5 0 2 2 ]
  nbasis = 45

  Molecular formula H2S

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis2_h2sscfpc1augc2v
    restart_file  = basis2_h2sscfpc1augc2v.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 = 256551 bytes
  integral cache = 31726889 bytes
  nuclear repulsion energy =   13.1448202884

                337946 integrals
  iter     1 energy = -398.4471635631 delta = 1.76939e-01
                342048 integrals
  iter     2 energy = -398.6692818869 delta = 3.89597e-02
                340238 integrals
  iter     3 energy = -398.6817635593 delta = 9.44831e-03
                342400 integrals
  iter     4 energy = -398.6832195789 delta = 2.37242e-03
                341719 integrals
  iter     5 energy = -398.6834243847 delta = 1.06111e-03
                340471 integrals
  iter     6 energy = -398.6834366763 delta = 2.67356e-04
                342400 integrals
  iter     7 energy = -398.6834369913 delta = 3.69894e-05
                341996 integrals
  iter     8 energy = -398.6834370059 delta = 6.80264e-06
                342400 integrals
  iter     9 energy = -398.6834370071 delta = 1.78001e-06
                341977 integrals
  iter    10 energy = -398.6834370071 delta = 3.84479e-07
                342400 integrals
  iter    11 energy = -398.6834370071 delta = 5.08435e-08
                342056 integrals
  iter    12 energy = -398.6834370071 delta = 2.01646e-08

  HOMO is     2  B2 =  -0.384346
  LUMO is     6  A1 =   0.030769

  total scf energy = -398.6834370071

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

  Total Gradient:
       1   S  -0.0000000000   0.0000000000  -0.0231261786
       2   H  -0.0059145095   0.0000000000   0.0115630893
       3   H   0.0059145095  -0.0000000000   0.0115630893
Value of the MolecularEnergy: -398.6834370071


  Gradient of the MolecularEnergy:
      1   -0.0202909850
      2    0.0047297882

  Function Parameters:
    value_accuracy    = 3.153273e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.153273e-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 = 45
    nshell = 21
    nprim  = 56
    name = "pc-1-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    S   -0.273032  5.719126  10.524030  0.029875
      2    H    0.136516  0.858331  0.005153
      3    H    0.136516  0.858331  0.005153

  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_h2sscfpc1augc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         2.02 2.02
  NAO:                        0.04 0.04
  calc:                       1.87 1.87
    compute gradient:         0.77 0.77
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.02 0.01
      two electron gradient:  0.72 0.73
        contribution:         0.56 0.57
          start thread:       0.56 0.57
          stop thread:        0.00 0.00
        setup:                0.16 0.16
    vector:                   1.09 1.10
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   1.05 1.03
        accum:                0.00 0.00
        ao_gmat:              0.93 0.94
          start thread:       0.93 0.94
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.01
        setup:                0.03 0.03
        sum:                  0.00 0.00
        symm:                 0.07 0.05
  input:                      0.11 0.11
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.03 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:                0.01 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.01

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

