
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n119
  Start Time: Sun Jan  9 18:49:40 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

      docc = [ 5 0 1 2 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  docc = [ 5 0 1 2 ]
  nbasis = 231

  Molecular formula H2Si

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis2_sih2scfpc4c2v
    restart_file  = basis2_sih2scfpc4c2v.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
  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     0     2     3
      Maximum orthogonalization residual = 1.80389
      Minimum orthogonalization residual = 0.330238
      nuclear repulsion energy =   10.0729498809

                      2796 integrals
      iter     1 energy = -286.3674397399 delta = 6.84097e-01
                      2787 integrals
      iter     2 energy = -286.6597972932 delta = 1.78080e-01
                      2797 integrals
      iter     3 energy = -286.6643664327 delta = 2.27757e-02
                      2795 integrals
      iter     4 energy = -286.6644994187 delta = 4.95268e-03
                      2797 integrals
      iter     5 energy = -286.6645049747 delta = 9.45339e-04
                      2771 integrals
      iter     6 energy = -286.6645050715 delta = 1.07830e-04
                      2797 integrals
      iter     7 energy = -286.6645050354 delta = 6.79645e-06

      HOMO is     5  A1 =  -0.228843
      LUMO is     2  B1 =   0.220710

      total scf energy = -286.6645050354

      Projecting the guess density.

        The number of electrons in the guess density = 16
        Using symmetric orthogonalization.
        n(basis):            81    37    47    66
        Maximum orthogonalization residual = 8.10017
        Minimum orthogonalization residual = 6.87265e-05
        The number of electrons in the projected density = 15.9772

  nuclear repulsion energy =   10.0729498809

             167323835 integrals
  iter     1 energy = -289.7871387845 delta = 3.75966e-02
             172436089 integrals
  iter     2 energy = -290.0215449472 delta = 1.02293e-02
             170428435 integrals
  iter     3 energy = -290.0289980298 delta = 1.43439e-03
             179443684 integrals
  iter     4 energy = -290.0295441070 delta = 4.03543e-04
             172343816 integrals
  iter     5 energy = -290.0296686844 delta = 2.71551e-04
             182953576 integrals
  iter     6 energy = -290.0296726907 delta = 3.90311e-05
             168600834 integrals
  iter     7 energy = -290.0296729709 delta = 8.77499e-06
             186338361 integrals
  iter     8 energy = -290.0296729925 delta = 3.08289e-06
             166057901 integrals
  iter     9 energy = -290.0296729929 delta = 3.89150e-07
             188692889 integrals
  iter    10 energy = -290.0296729929 delta = 9.87357e-08
             170050352 integrals
  iter    11 energy = -290.0296729929 delta = 1.79395e-08

  HOMO is     5  A1 =  -0.336111
  LUMO is     2  B1 =  -0.001879

  total scf energy = -290.0296729929

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

  Total Gradient:
       1  Si  -0.0000000000  -0.0000000000  -0.0005084264
       2   H   0.0000000000   0.0001848005   0.0002542132
       3   H   0.0000000000  -0.0001848005   0.0002542132
Value of the MolecularEnergy: -290.0296729929


  Gradient of the MolecularEnergy:
      1   -0.0004669866
      2    0.0000303996

  Function Parameters:
    value_accuracy    = 7.603626e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.603626e-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: H2Si
    molecule<Molecule>: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Si [    0.0000000000     0.0000000000     0.0200000000]
         2     H [    0.0000000000    -1.1000000000    -1.0100000000]
         3     H [    0.0000000000     1.1000000000    -1.0100000000]
      }
    )
    Atomic Masses:
       27.97693    1.00783    1.00783

    Bonds:
      STRE       s1     1.50695    1    2         Si-H
      STRE       s2     1.50695    1    3         Si-H
    Bends:
      BEND       b1    93.76456    2    1    3      H-Si-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   Si    0.696593  5.670879  7.613926  0.017708  0.000271  0.000359  0.000266
      2    H   -0.348297  1.334558  0.011768  0.001534  0.000436  0.000001
      3    H   -0.348297  1.334558  0.011768  0.001534  0.000436  0.000001

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

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 5 0 1 2 ]

  The following keywords in "basis2_sih2scfpc4c2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU    Wall
mpqc:                         1133.32 1133.29
  NAO:                           0.97    0.97
  calc:                       1132.26 1132.23
    compute gradient:          295.05  295.04
      nuc rep:                   0.00    0.00
      one electron gradient:     1.86    1.86
      overlap gradient:          0.50    0.50
      two electron gradient:   292.69  292.67
        contribution:          285.41  285.39
          start thread:        285.38  285.37
          stop thread:           0.00    0.00
        setup:                   7.28    7.28
    vector:                    837.21  837.19
      density:                   0.04    0.04
      evals:                     0.19    0.18
      extrap:                    0.12    0.14
      fock:                    835.28  835.27
        accum:                   0.00    0.00
        ao_gmat:               832.53  832.50
          start thread:        832.53  832.49
          stop thread:           0.00    0.00
        init pmax:               0.00    0.01
        local data:              0.17    0.17
        setup:                   1.06    1.07
        sum:                     0.00    0.00
        symm:                    1.29    1.30
      vector:                    0.04    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
  input:                         0.09    0.08

  End Time: Sun Jan  9 19:08:34 2005

