
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n104
  Start Time: Sun Jan  9 18:48:05 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/aug-cc-pvqz.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):            63    27    50    36
        Maximum orthogonalization residual = 7.6592
        Minimum orthogonalization residual = 6.05957e-05
        The number of electrons in the projected density = 17.9825

  docc = [ 5 0 2 2 ]
  nbasis = 176

  Molecular formula H2S

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis2_h2sscfaugccpvqzc2v
    restart_file  = basis2_h2sscfaugccpvqzc2v.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 = 4303824 bytes
  integral cache = 27446960 bytes
  nuclear repulsion energy =   13.1448202884

              66834435 integrals
  iter     1 energy = -398.4227205351 delta = 5.08381e-02
              67456310 integrals
  iter     2 energy = -398.7023556463 delta = 2.78635e-02
              67283839 integrals
  iter     3 energy = -398.7160712465 delta = 2.89132e-03
              67743713 integrals
  iter     4 energy = -398.7175247792 delta = 5.30714e-04
              67463052 integrals
  iter     5 energy = -398.7178364125 delta = 2.96566e-04
              67298864 integrals
  iter     6 energy = -398.7178601068 delta = 8.29175e-05
              67788452 integrals
  iter     7 energy = -398.7178607859 delta = 1.20199e-05
              67468362 integrals
  iter     8 energy = -398.7178608274 delta = 2.40520e-06
              67791615 integrals
  iter     9 energy = -398.7178608321 delta = 7.90261e-07
              67434084 integrals
  iter    10 energy = -398.7178608322 delta = 1.01605e-07
              67411059 integrals
  iter    11 energy = -398.7178608323 delta = 8.01263e-08
              67792771 integrals
  iter    12 energy = -398.7178608323 delta = 1.85976e-08

  HOMO is     2  B2 =  -0.385393
  LUMO is     6  A1 =   0.025224

  total scf energy = -398.7178608323

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

  Total Gradient:
       1   S  -0.0000000000   0.0000000000  -0.0162778957
       2   H  -0.0020595980  -0.0000000000   0.0081389479
       3   H   0.0020595980  -0.0000000000   0.0081389479
Value of the MolecularEnergy: -398.7178608323


  Gradient of the MolecularEnergy:
      1   -0.0134882461
      2    0.0073565586

  Function Parameters:
    value_accuracy    = 3.799188e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.799188e-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 = 176
    nshell = 47
    nprim  = 70
    name = "aug-cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    S   -0.209595  5.725700  10.453503  0.028850  0.001375  0.000167
      2    H    0.104798  0.885165  0.008431  0.001171  0.000435
      3    H    0.104798  0.885165  0.008431  0.001171  0.000435

  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_h2sscfaugccpvqzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         290.83 290.83
  NAO:                          0.47   0.47
  calc:                       289.98 289.97
    compute gradient:          69.15  69.14
      nuc rep:                  0.00   0.00
      one electron gradient:    0.71   0.70
      overlap gradient:         0.22   0.22
      two electron gradient:   68.22  68.22
        contribution:          65.21  65.21
          start thread:        65.21  65.20
          stop thread:          0.00   0.00
        setup:                  3.01   3.01
    vector:                   220.83 220.82
      density:                  0.04   0.02
      evals:                    0.07   0.10
      extrap:                   0.07   0.08
      fock:                   220.28 220.26
        accum:                  0.00   0.00
        ao_gmat:              219.11 219.12
          start thread:       219.11 219.12
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.12   0.11
        setup:                  0.40   0.42
        sum:                    0.00   0.00
        symm:                   0.56   0.53
  input:                        0.38   0.39
    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:                0.01   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:                  0.01   0.00
        sum:                    0.00   0.00
        symm:                   0.01   0.01

  End Time: Sun Jan  9 18:52:55 2005

