
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n99
  Start Time: Sun Jan  9 18:49:20 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/cc-pv5z.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 = 205

  Molecular formula H2Si

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis2_sih2scfccpv5zc2v
    restart_file  = basis2_sih2scfccpv5zc2v.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 = 14771227 bytes
  integral cache = 16890933 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):            71    33    43    58
        Maximum orthogonalization residual = 6.61052
        Minimum orthogonalization residual = 8.70759e-05
        The number of electrons in the projected density = 15.9887

  nuclear repulsion energy =   10.0729498809

             111461662 integrals
  iter     1 energy = -289.6565928648 delta = 1.71120e-01
             111673323 integrals
  iter     2 energy = -290.0280353623 delta = 1.65276e-01
             115758526 integrals
  iter     3 energy = -290.0346565982 delta = 3.66433e-03
             112830057 integrals
  iter     4 energy = -290.0351889529 delta = 7.33154e-04
             118842403 integrals
  iter     5 energy = -290.0352166071 delta = 1.08322e-04
             114866658 integrals
  iter     6 energy = -290.0352302263 delta = 9.62316e-05
             120583586 integrals
  iter     7 energy = -290.0352303099 delta = 8.64218e-06
             114758176 integrals
  iter     8 energy = -290.0352303362 delta = 5.25727e-06
             121877880 integrals
  iter     9 energy = -290.0352303366 delta = 5.90208e-07
             114358116 integrals
  iter    10 energy = -290.0352303367 delta = 1.95777e-07
             122665021 integrals
  iter    11 energy = -290.0352303367 delta = 4.03579e-08

  HOMO is     5  A1 =  -0.336152
  LUMO is     2  B1 =   0.002020

  total scf energy = -290.0352303367

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

  Total Gradient:
       1  Si  -0.0000000000   0.0000000000  -0.0006982334
       2   H   0.0000000000   0.0002894087   0.0003491167
       3   H   0.0000000000  -0.0002894087   0.0003491167
Value of the MolecularEnergy: -290.0352303367


  Gradient of the MolecularEnergy:
      1   -0.0006556639
      2   -0.0000354045

  Function Parameters:
    value_accuracy    = 7.676165e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.676165e-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 = 205
    nshell = 50
    nprim  = 78
    name = "cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1   Si    0.689362  5.670767  7.619342  0.018975  0.001168  0.000099  0.000287
      2    H   -0.344681  1.332923  0.010457  0.000933  0.000361  0.000007
      3    H   -0.344681  1.332923  0.010457  0.000933  0.000361  0.000007

  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_sih2scfccpv5zc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         646.52 646.53
  NAO:                          0.73   0.73
  calc:                       645.68 645.70
    compute gradient:         174.16 174.17
      nuc rep:                  0.00   0.00
      one electron gradient:    1.74   1.73
      overlap gradient:         0.44   0.44
      two electron gradient:  171.98 171.99
        contribution:         164.86 164.86
          start thread:       164.84 164.85
          stop thread:          0.00   0.00
        setup:                  7.12   7.13
    vector:                   471.52 471.53
      density:                  0.04   0.03
      evals:                    0.13   0.13
      extrap:                   0.09   0.10
      fock:                   469.71 469.74
        accum:                  0.00   0.00
        ao_gmat:              467.27 467.28
          start thread:       467.27 467.28
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.15   0.14
        setup:                  0.97   0.98
        sum:                    0.00   0.00
        symm:                   1.11   1.12
      vector:                   0.03   0.03
        density:                0.00   0.00
        evals:                  0.01   0.00
        extrap:                 0.01   0.00
        fock:                   0.00   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:                0.00   0.00
          sum:                  0.00   0.00
          symm:                 0.00   0.01
  input:                        0.11   0.11

  End Time: Sun Jan  9 19:00:07 2005

