
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n66
  Start Time: Sun Jan  9 18:47:26 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

      docc = [ 3 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 0 ]
  nbasis = 126

  Molecular formula HB

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis1_bhscfaugccpvqzc2v
    restart_file  = basis1_bhscfaugccpvqzc2v.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 = 3491785 bytes
  integral cache = 28380199 bytes
  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     1
      Maximum orthogonalization residual = 1.70493
      Minimum orthogonalization residual = 0.329033
      nuclear repulsion energy =    2.1511270285

                       510 integrals
      iter     1 energy =  -24.6609662633 delta = 6.84780e-01
                       510 integrals
      iter     2 energy =  -24.7471567876 delta = 1.73042e-01
                       510 integrals
      iter     3 energy =  -24.7526977429 delta = 5.60758e-02
                       510 integrals
      iter     4 energy =  -24.7528249228 delta = 7.71668e-03
                       510 integrals
      iter     5 energy =  -24.7528265558 delta = 9.69742e-04
                       510 integrals
      iter     6 energy =  -24.7528265559 delta = 1.02427e-05

      HOMO is     3  A1 =  -0.246498
      LUMO is     1  B1 =   0.269965

      total scf energy =  -24.7528265559

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):            50    16    30    30
        Maximum orthogonalization residual = 5.73278
        Minimum orthogonalization residual = 0.000116276
        The number of electrons in the projected density = 5.99868

  nuclear repulsion energy =    2.1511270285

              34367896 integrals
  iter     1 energy =  -25.0392487107 delta = 2.57444e-02
              34367896 integrals
  iter     2 energy =  -25.1272839847 delta = 7.64452e-03
              34367896 integrals
  iter     3 energy =  -25.1308733178 delta = 1.64442e-03
              34367896 integrals
  iter     4 energy =  -25.1313459656 delta = 6.67684e-04
              34367896 integrals
  iter     5 energy =  -25.1313893677 delta = 2.29331e-04
              34367896 integrals
  iter     6 energy =  -25.1313906899 delta = 3.97969e-05
              34367896 integrals
  iter     7 energy =  -25.1313907502 delta = 8.84903e-06
              34367896 integrals
  iter     8 energy =  -25.1313907534 delta = 2.49770e-06
              34366720 integrals
  iter     9 energy =  -25.1313907534 delta = 2.62480e-07
              34367896 integrals
  iter    10 energy =  -25.1313907534 delta = 2.55279e-08
              34367896 integrals
  iter    11 energy =  -25.1313907534 delta = 1.14712e-08

  HOMO is     3  A1 =  -0.348225
  LUMO is     1  B2 =   0.024018

  total scf energy =  -25.1313907534

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

  Total Gradient:
       1   B   0.0000000000   0.0000000000  -0.0039549500
       2   H   0.0000000000   0.0000000000   0.0039549500
Value of the MolecularEnergy:  -25.1313907534


  Gradient of the MolecularEnergy:
      1    0.0039549500

  Function Parameters:
    value_accuracy    = 1.368328e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.368328e-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: HB
    molecule<Molecule>: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     B [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.2300000000]
      }
    )
    Atomic Masses:
       11.00931    1.00783

    Bonds:
      STRE       s1     1.23000    1    2         B-H

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

  GaussianBasisSet:
    nbasis = 126
    nshell = 33
    nprim  = 45
    name = "aug-cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    B    0.380436  3.813430  0.800757  0.005285  0.000041  0.000050
      2    H   -0.380436  1.373174  0.006529  0.000604  0.000129

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

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

  The following keywords in "basis1_bhscfaugccpvqzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         113.78 113.81
  NAO:                          0.23   0.23
  calc:                       113.47 113.48
    compute gradient:          24.89  24.89
      nuc rep:                  0.00   0.00
      one electron gradient:    0.28   0.28
      overlap gradient:         0.09   0.09
      two electron gradient:   24.52  24.52
        contribution:          23.38  23.38
          start thread:        23.37  23.37
          stop thread:          0.00   0.00
        setup:                  1.14   1.14
    vector:                    88.58  88.59
      density:                  0.01   0.01
      evals:                    0.06   0.04
      extrap:                   0.03   0.04
      fock:                    88.15  88.16
        accum:                  0.00   0.00
        ao_gmat:               87.37  87.37
          start thread:        87.37  87.36
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.06   0.05
        setup:                  0.32   0.31
        sum:                    0.00   0.00
        symm:                   0.34   0.36
      vector:                   0.02   0.02
        density:                0.00   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:                0.01   0.00
          sum:                  0.00   0.00
          symm:                 0.00   0.00
  input:                        0.08   0.10

  End Time: Sun Jan  9 18:49:20 2005

