
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n95
  Start Time: Sun Jan  9 18:47:06 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-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     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):            52    16    31    31
        Maximum orthogonalization residual = 5.71546
        Minimum orthogonalization residual = 7.15792e-05
        The number of electrons in the projected density = 13.9887

  docc = [ 5 0 1 1 ]
  nbasis = 130

  Molecular formula HAl

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis2_alhscfaugccpvqzc2v
    restart_file  = basis2_alhscfaugccpvqzc2v.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 = 4192041 bytes
  integral cache = 27671719 bytes
  nuclear repulsion energy =    4.1692752952

              38876740 integrals
  iter     1 energy = -242.0574156996 delta = 5.44314e-01
              38875983 integrals
  iter     2 energy = -242.4548802533 delta = 5.35262e-01
              38888408 integrals
  iter     3 energy = -242.4631243276 delta = 1.18711e-02
              38888408 integrals
  iter     4 energy = -242.4637276389 delta = 1.03688e-03
              38888408 integrals
  iter     5 energy = -242.4637987313 delta = 3.66768e-04
              38888408 integrals
  iter     6 energy = -242.4638025569 delta = 6.88450e-05
              38887379 integrals
  iter     7 energy = -242.4638027285 delta = 8.26847e-06
              38888408 integrals
  iter     8 energy = -242.4638028439 delta = 1.29972e-05
              38888408 integrals
  iter     9 energy = -242.4638028445 delta = 7.95251e-07
              38887967 integrals
  iter    10 energy = -242.4638028445 delta = 1.24178e-07
              38888408 integrals
  iter    11 energy = -242.4638028445 delta = 4.33684e-08

  HOMO is     5  A1 =  -0.288828
  LUMO is     2  B2 =   0.012079

  total scf energy = -242.4638028445

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

  Total Gradient:
       1  Al   0.0000000000   0.0000000000  -0.0005402604
       2   H   0.0000000000   0.0000000000   0.0005402604
Value of the MolecularEnergy: -242.4638028445


  Gradient of the MolecularEnergy:
      1    0.0005402604

  Function Parameters:
    value_accuracy    = 5.912389e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.912389e-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 = 130
    nshell = 33
    nprim  = 54
    name = "aug-cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1   Al    0.661066  5.853570  6.480067  0.004517  0.000563  0.000216
      2    H   -0.661066  1.641131  0.018848  0.001066  0.000021

  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_alhscfaugccpvqzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         156.53 156.56
  NAO:                          0.24   0.24
  calc:                       155.96 155.98
    compute gradient:          32.68  32.68
      nuc rep:                  0.00   0.00
      one electron gradient:    0.31   0.31
      overlap gradient:         0.11   0.11
      two electron gradient:   32.26  32.27
        contribution:          29.91  29.91
          start thread:        29.91  29.91
          stop thread:          0.00   0.00
        setup:                  2.35   2.35
    vector:                   123.28 123.29
      density:                  0.02   0.01
      evals:                    0.03   0.04
      extrap:                   0.05   0.04
      fock:                   122.88 122.90
        accum:                  0.00   0.00
        ao_gmat:              122.11 122.10
          start thread:       122.10 122.10
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.06   0.06
        setup:                  0.30   0.31
        sum:                    0.00   0.00
        symm:                   0.34   0.36
  input:                        0.33   0.34
    vector:                     0.03   0.02
      density:                  0.00   0.00
      evals:                    0.00   0.00
      extrap:                   0.01   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:                   0.00   0.00

  End Time: Sun Jan  9 18:49:43 2005

