
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n102
  Start Time: Sun Jan  9 18:48:51 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/3-21g.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 = 17

  Molecular formula H2Si

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis2_sih2scf321gc2v
    restart_file  = basis2_sih2scf321gc2v.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 = 20532 bytes
  integral cache = 31977020 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):             9     0     3     5
        Maximum orthogonalization residual = 3.16217
        Minimum orthogonalization residual = 0.0502553
        The number of electrons in the projected density = 15.9633

  nuclear repulsion energy =   10.0729498809

                 11244 integrals
  iter     1 energy = -288.3325938229 delta = 4.04237e-01
                 11277 integrals
  iter     2 energy = -288.4802425877 delta = 8.20368e-02
                 11176 integrals
  iter     3 energy = -288.4836960224 delta = 1.04272e-02
                 11284 integrals
  iter     4 energy = -288.4839338956 delta = 3.79066e-03
                 11236 integrals
  iter     5 energy = -288.4839450949 delta = 9.95412e-04
                 11286 integrals
  iter     6 energy = -288.4839451368 delta = 9.04326e-05
                 11183 integrals
  iter     7 energy = -288.4839451408 delta = 1.48931e-05
                 11286 integrals
  iter     8 energy = -288.4839451403 delta = 2.55301e-06
                 11182 integrals
  iter     9 energy = -288.4839451404 delta = 4.52210e-07
                 11286 integrals
  iter    10 energy = -288.4839451403 delta = 4.34554e-08

  HOMO is     5  A1 =  -0.331690
  LUMO is     2  B1 =   0.005207

  total scf energy = -288.4839451403

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

  Total Gradient:
       1  Si  -0.0000000000   0.0000000000  -0.0100805395
       2   H   0.0000000000   0.0058130381   0.0050402697
       3   H   0.0000000000  -0.0058130381   0.0050402697
Value of the MolecularEnergy: -288.4839451403


  Gradient of the MolecularEnergy:
      1   -0.0101241646
      2   -0.0040522894

  Function Parameters:
    value_accuracy    = 3.832763e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.832763e-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 = 17
    nshell = 8
    nprim  = 15
    name = "3-21G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Si    0.652415  5.672210  7.675376
      2    H   -0.326207  1.326207
      3    H   -0.326207  1.326207

  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_sih2scf321gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.18 0.18
  NAO:                        0.01 0.01
  calc:                       0.12 0.12
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.02 0.01
        contribution:         0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.10 0.10
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.01 0.01
      fock:                   0.03 0.04
        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 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
      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
  input:                      0.05 0.05

  End Time: Sun Jan  9 18:48:51 2005

