
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n98
  Start Time: Sun Jan  9 18:47:48 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/pc-1-aug.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):             4     0     1     1
      Maximum orthogonalization residual = 1.5583
      Minimum orthogonalization residual = 0.46927
      docc = [ 3 0 1 1 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    4.7625952410

                       510 integrals
      iter     1 energy =  -98.3085820448 delta = 9.40176e-01
                       510 integrals
      iter     2 energy =  -98.5527588605 delta = 2.16372e-01
                       510 integrals
      iter     3 energy =  -98.5702034832 delta = 6.76557e-02
                       510 integrals
      iter     4 energy =  -98.5704880239 delta = 7.76117e-03
                       510 integrals
      iter     5 energy =  -98.5704897454 delta = 4.86598e-04
                       510 integrals
      iter     6 energy =  -98.5704897463 delta = 1.64698e-05

      HOMO is     1  B1 =  -0.462377
      LUMO is     4  A1 =   0.546982

      total scf energy =  -98.5704897463

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            16     2     7     7
        Maximum orthogonalization residual = 3.85596
        Minimum orthogonalization residual = 0.00533046
        The number of electrons in the projected density = 9.9286

  docc = [ 3 0 1 1 ]
  nbasis = 32

  Molecular formula HF

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis1_hfscfpc1augc2v
    restart_file  = basis1_hfscfpc1augc2v.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 = 118609 bytes
  integral cache = 31872943 bytes
  nuclear repulsion energy =    4.7625952410

                161361 integrals
  iter     1 energy =  -99.7451848572 delta = 1.49879e-01
                161501 integrals
  iter     2 energy =  -99.9347521960 delta = 4.29360e-02
                161377 integrals
  iter     3 energy =  -99.9779253086 delta = 1.34407e-02
                161357 integrals
  iter     4 energy =  -99.9849317472 delta = 4.64294e-03
                161501 integrals
  iter     5 energy =  -99.9858714428 delta = 2.10053e-03
                161397 integrals
  iter     6 energy =  -99.9859292626 delta = 5.86999e-04
                161501 integrals
  iter     7 energy =  -99.9859305012 delta = 9.08482e-05
                161501 integrals
  iter     8 energy =  -99.9859305093 delta = 7.82697e-06
                161427 integrals
  iter     9 energy =  -99.9859305097 delta = 1.47877e-06
                161501 integrals
  iter    10 energy =  -99.9859305097 delta = 1.57215e-07
                161501 integrals
  iter    11 energy =  -99.9859305097 delta = 1.33001e-08

  HOMO is     1  B1 =  -0.646150
  LUMO is     4  A1 =   0.029919

  total scf energy =  -99.9859305097

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

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0921409450
       2   F   0.0000000000   0.0000000000  -0.0921409450
Value of the MolecularEnergy:  -99.9859305097


  Gradient of the MolecularEnergy:
      1    0.0921409450

  Function Parameters:
    value_accuracy    = 6.314470e-09 (1.000000e-08) (computed)
    gradient_accuracy = 6.314470e-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: HF
    molecule<Molecule>: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.5000000000]
         2     F [    0.0000000000     0.0000000000    -0.5000000000]
      }
    )
    Atomic Masses:
        1.00783   18.99840

    Bonds:
      STRE       s1     1.00000    1    2         H-F

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

  GaussianBasisSet:
    nbasis = 32
    nshell = 14
    nprim  = 26
    name = "pc-1-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    H    0.592719  0.402602  0.004679
      2    F   -0.592719  3.931923  5.652779  0.008017

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

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_hfscfpc1augc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.50 0.52
  NAO:                        0.02 0.02
  calc:                       0.40 0.40
    compute gradient:         0.13 0.13
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.01
      two electron gradient:  0.12 0.11
        contribution:         0.10 0.09
          start thread:       0.10 0.09
          stop thread:        0.00 0.00
        setup:                0.02 0.02
    vector:                   0.27 0.27
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   0.25 0.24
        accum:                0.00 0.00
        ao_gmat:              0.18 0.18
          start thread:       0.18 0.18
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.02
        sum:                  0.00 0.00
        symm:                 0.05 0.03
  input:                      0.08 0.10
    vector:                   0.01 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:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:48 2005

