
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n123
  Start Time: Sun Jan  9 18:36:56 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 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pv5z.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     2     2
      Maximum orthogonalization residual = 1.6345
      Minimum orthogonalization residual = 0.420528
      docc = [ 5 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    4.1692752952

                      2662 integrals
      iter     1 energy = -239.2358205773 delta = 7.21225e-01
                      2657 integrals
      iter     2 energy = -239.4917286154 delta = 1.77776e-01
                      2662 integrals
      iter     3 energy = -239.4957148813 delta = 2.36302e-02
                      2662 integrals
      iter     4 energy = -239.4957563010 delta = 2.34027e-03
                      2653 integrals
      iter     5 energy = -239.4957570653 delta = 2.54080e-04
                      2662 integrals
      iter     6 energy = -239.4957568385 delta = 2.26459e-05

      HOMO is     5  A1 =  -0.133109
      LUMO is     2  B1 =   0.366404

      total scf energy = -239.4957568385

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):            79    30    51    51
        Maximum orthogonalization residual = 6.38601
        Minimum orthogonalization residual = 5.97047e-05
        The number of electrons in the projected density = 13.9868

  docc = [ 5 0 1 1 ]
  nbasis = 211

  Molecular formula HAl

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis2_alhscfaugccpv5zc2v
    restart_file  = basis2_alhscfaugccpv5zc2v.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 = 14712593 bytes
  integral cache = 16929551 bytes
  nuclear repulsion energy =    4.1692752952

             263205873 integrals
  iter     1 energy = -242.0919682896 delta = 1.48721e-01
             263107524 integrals
  iter     2 energy = -242.4555727037 delta = 1.43896e-01
             263628051 integrals
  iter     3 energy = -242.4637657629 delta = 4.01234e-03
             263448317 integrals
  iter     4 energy = -242.4643999783 delta = 6.71796e-04
             263629500 integrals
  iter     5 energy = -242.4644444986 delta = 1.46979e-04
             263617404 integrals
  iter     6 energy = -242.4644614123 delta = 1.15058e-04
             263367625 integrals
  iter     7 energy = -242.4644621570 delta = 2.00143e-05
             263629500 integrals
  iter     8 energy = -242.4644622197 delta = 7.67290e-06
             263629500 integrals
  iter     9 energy = -242.4644622199 delta = 4.38056e-07
             263609537 integrals
  iter    10 energy = -242.4644622199 delta = 1.45924e-07
             263629500 integrals
  iter    11 energy = -242.4644622199 delta = 2.55368e-08

  HOMO is     5  A1 =  -0.289030
  LUMO is     2  B2 =   0.011824

  total scf energy = -242.4644622199

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

  Total Gradient:
       1  Al   0.0000000000   0.0000000000  -0.0009177677
       2   H   0.0000000000   0.0000000000   0.0009177677
Value of the MolecularEnergy: -242.4644622199


  Gradient of the MolecularEnergy:
      1    0.0009177677

  Function Parameters:
    value_accuracy    = 7.052666e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.052666e-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: HAl
    molecule<Molecule>: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Al [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6500000000]
      }
    )
    Atomic Masses:
       26.98154    1.00783

    Bonds:
      STRE       s1     1.65000    1    2         Al-H

    SymmMolecularCoor Parameters:
      change_coordinates = no
      transform_hessian = yes
      max_kappa2 = 10.000000

  GaussianBasisSet:
    nbasis = 211
    nshell = 46
    nprim  = 71
    name = "aug-cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1   Al    0.662367  5.853218  6.478470  0.005078  0.000607  0.000226  0.000034
      2    H   -0.662367  1.642176  0.018770  0.001374  0.000046  0.000001

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

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 0 1 1 ]

  The following keywords in "basis2_alhscfaugccpv5zc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU    Wall
mpqc:                         1547.60 1547.62
  NAO:                           0.84    0.84
  calc:                       1545.54 1545.54
    compute gradient:          337.72  337.73
      nuc rep:                   0.00    0.00
      one electron gradient:     1.84    1.84
      overlap gradient:          0.51    0.52
      two electron gradient:   335.37  335.37
        contribution:          325.34  325.35
          start thread:        325.33  325.33
          stop thread:           0.00    0.00
        setup:                  10.03   10.03
    vector:                   1207.80 1207.80
      density:                   0.02    0.03
      evals:                     0.12    0.14
      extrap:                    0.11    0.10
      fock:                   1206.43 1206.41
        accum:                   0.00    0.00
        ao_gmat:              1202.51 1202.52
          start thread:       1202.51 1202.52
          stop thread:           0.00    0.00
        init pmax:               0.00    0.00
        local data:              0.18    0.15
        setup:                   1.57    1.59
        sum:                     0.00    0.00
        symm:                    1.76    1.75
  input:                         1.22    1.24
    vector:                      0.03    0.02
      density:                   0.01    0.00
      evals:                     0.00    0.00
      extrap:                    0.00    0.00
      fock:                      0.01    0.01
        accum:                   0.00    0.00
        ao_gmat:                 0.00    0.00
          start thread:          0.00    0.00
          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    0.00

  End Time: Sun Jan  9 19:02:44 2005

