
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:49:06 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.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  HSOSSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     1     1
  Maximum orthogonalization residual = 1.63055
  Minimum orthogonalization residual = 0.398251
  docc = [ 2 0 1 1 ]
  socc = [ 1 0 0 0 ]

  Molecular formula HO

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = ckpt_0hsosksxalpha
    restart_file  = ckpt_0hsosksxalpha.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

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

  nuclear repulsion energy =    4.2334179920

                   510 integrals
  Total integration points = 2706
  Integrated electron density error = -0.000163456595
  iter     1 energy =  -73.2888201071 delta = 8.39848e-01
                   510 integrals
  Total integration points = 2706
  Integrated electron density error = -0.000254021652
  iter     2 energy =  -73.6551903547 delta = 2.00969e-01
                   510 integrals
  Total integration points = 7602
  Integrated electron density error = 0.000009308023
  iter     3 energy =  -73.6573548027 delta = 2.21584e-02
                   510 integrals
  Total integration points = 7602
  Integrated electron density error = 0.000009227793
  iter     4 energy =  -73.6575099616 delta = 6.76777e-03
                   510 integrals
  Total integration points = 16558
  Integrated electron density error = 0.000003918516
  iter     5 energy =  -73.6575074503 delta = 1.66620e-03
                   510 integrals
  Total integration points = 16558
  Integrated electron density error = 0.000003918379
  iter     6 energy =  -73.6575081060 delta = 4.38271e-04
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062443
  iter     7 energy =  -73.6575055984 delta = 6.84162e-05
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062443
  iter     8 energy =  -73.6575055991 delta = 1.26539e-05
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062438
  iter     9 energy =  -73.6575055991 delta = 2.44490e-06

  HOMO is     1  B2 =   0.024403
  LUMO is     4  A1 =   0.366171

  total scf energy =  -73.6575055991
Value of the MolecularEnergy:  -73.6575055991

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.202061e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: HO
      molecule<Molecule>: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.0000000000]
           2     H [    0.0000000000     0.0000000000     1.0000000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783

    GaussianBasisSet:
      nbasis = 6
      nshell = 3
      nprim  = 9
      name = "STO-3G"
    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0
      ndocc = 4
      nsocc = 1
      docc = [ 2 0 1 1 ]
      socc = [ 1 0 0 0 ]

    Functional:
      Standard Density Functional: XALPHA
      Sum of Functionals:
        +1.0000000000000000
          XalphaFunctional: alpha =   0.70000000
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                        CPU Wall
mpqc:                  0.56 0.85
  calc:                0.52 0.78
    vector:            0.52 0.78
      density:         0.02 0.00
      evals:           0.00 0.01
      extrap:          0.01 0.01
      fock:            0.43 0.43
        integrate:     0.38 0.38
        start thread:  0.00 0.00
        stop thread:   0.00 0.00
  input:               0.04 0.05

  End Time: Sun Jan  9 18:49:06 2005

