
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n101
  Start Time: Sun Jan  9 18:51:10 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.
  Molecule: setting point group to d2h

  IntCoorGen: generated 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.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):             3     0     0     0     0     2     1     1
      Maximum orthogonalization residual = 1.75715
      Minimum orthogonalization residual = 0.23583
      docc = [ 2 0 0 0 0 1 0 0 ]
      nbasis = 7

  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 = 31983614 bytes
      nuclear repulsion energy =    3.3712749033

                       565 integrals
      iter     1 energy =  -15.5404442299 delta = 4.82609e-01
                       565 integrals
      iter     2 energy =  -15.5594884008 delta = 5.48319e-02
                       565 integrals
      iter     3 energy =  -15.5598193345 delta = 8.77771e-03
                       565 integrals
      iter     4 energy =  -15.5598237840 delta = 1.21912e-03
                       565 integrals
      iter     5 energy =  -15.5598237944 delta = 6.16808e-05

      HOMO is     1 B1u =  -0.420749
      LUMO is     1 B2u =   0.211921

      total scf energy =  -15.5598237944

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):             8     1     1     1     0     4     2     2
        Maximum orthogonalization residual = 4.57475
        Minimum orthogonalization residual = 0.0133336
        The number of electrons in the projected density = 5.99821

  docc = [ 2 0 0 0 0 1 0 0 ]
  nbasis = 19

  Molecular formula H2Be

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = dft_beh2hfsultrafine631gsauto
    restart_file  = dft_beh2hfsultrafine631gsauto.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 = 118164 bytes
  integral cache = 31878796 bytes
  nuclear repulsion energy =    3.3712749033

                 19058 integrals
  Total integration points = 4049
  Integrated electron density error = -0.000041129162
  iter     1 energy =  -15.2897689028 delta = 1.68370e-01
                 19107 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000016628573
  iter     2 energy =  -15.3185607497 delta = 6.12729e-02
                 19104 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000017112371
  iter     3 energy =  -15.3208711423 delta = 1.29295e-02
                 19107 integrals
  Total integration points = 24639
  Integrated electron density error = 0.000002276129
  iter     4 energy =  -15.3210485624 delta = 3.21677e-03
                 19098 integrals
  Total integration points = 24639
  Integrated electron density error = 0.000002300679
  iter     5 energy =  -15.3210647128 delta = 7.08301e-04
                 19108 integrals
  Total integration points = 305577
  Integrated electron density error = -0.000000000822
  iter     6 energy =  -15.3210614373 delta = 5.06048e-06
                 19105 integrals
  Total integration points = 305577
  Integrated electron density error = -0.000000000822
  iter     7 energy =  -15.3210614374 delta = 6.83141e-07
                 19107 integrals
  Total integration points = 305577
  Integrated electron density error = -0.000000000822
  iter     8 energy =  -15.3210614374 delta = 3.17419e-06
                 19106 integrals
  Total integration points = 305577
  Integrated electron density error = -0.000000000822
  iter     9 energy =  -15.3210614376 delta = 1.67037e-06
                 19108 integrals
  Total integration points = 305577
  Integrated electron density error = -0.000000000816
  iter    10 energy =  -15.3210614376 delta = 1.38967e-07
                 19108 integrals
  Total integration points = 305577
  Integrated electron density error = -0.000000000816
  iter    11 energy =  -15.3210614376 delta = 1.30276e-08

  HOMO is     1 B1u =  -0.223637
  LUMO is     1 B3u =  -0.022084

  total scf energy =  -15.3210614376

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

  Total integration points = 305577
  Integrated electron density error = -0.000000001643
  Total Gradient:
       1  Be   0.0000000000   0.0000000000  -0.0000000000
       2   H  -0.0000000000  -0.0000000000  -0.0108947006
       3   H  -0.0000000000  -0.0000000000   0.0108947006
Value of the MolecularEnergy:  -15.3210614376


  Gradient of the MolecularEnergy:
      1   -0.0154074334

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.189223e-12 (1.000000e-08) (computed)
      gradient_accuracy = 5.189223e-10 (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: H2Be
      molecule<Molecule>: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1    Be [    0.0000000000     0.0000000000     0.0000000000]
           2     H [    0.0000000000     0.0000000000     1.3342153178]
           3     H [    0.0000000000     0.0000000000    -1.3342153178]
        }
      )
      Atomic Masses:
          9.01218    1.00783    1.00783

      Bonds:
        STRE       s1     1.33421    1    2         Be-H
        STRE       s2     1.33421    1    3         Be-H
      Bends:
        LINIP      b1     0.00000    2    1    3      H-Be-H
        LINOP      b2     0.00000    2    1    3      H-Be-H

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

    GaussianBasisSet:
      nbasis = 19
      nshell = 8
      nprim  = 19
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1   Be    1.030340  2.829055  0.138537  0.002068
        2    H   -0.515170  1.515170
        3    H   -0.515170  1.515170

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

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      docc = [ 2 0 0 0 0 1 0 0 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned ultrafine grid employed
  The following keywords in "dft_beh2hfsultrafine631gsauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         16.44 16.45
  NAO:                         0.01  0.01
  calc:                       16.33 16.32
    compute gradient:          4.61  4.61
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.00  0.00
      two electron gradient:   4.60  4.60
        grad:                  4.60  4.60
          integrate:           4.45  4.45
          two-body:            0.02  0.02
            contribution:      0.01  0.01
              start thread:    0.01  0.01
              stop thread:     0.00  0.00
            setup:             0.01  0.01
    vector:                   11.72 11.71
      density:                 0.00  0.00
      evals:                   0.00  0.01
      extrap:                  0.03  0.02
      fock:                   11.56 11.55
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:            11.41 11.41
        local data:            0.00  0.00
        setup:                 0.03  0.03
        start thread:          0.01  0.02
        stop thread:           0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.05  0.03
  input:                       0.10  0.11
    vector:                    0.02  0.02
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.02  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:                 0.01  0.01
        sum:                   0.00  0.00
        symm:                  0.01  0.01

  End Time: Sun Jan  9 18:51:26 2005

