
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:50:37 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.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = ckpt_clksbp86
    restart_file  = ckpt_clksbp86.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    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 = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000227722444
  iter     1 energy =  -75.0201723152 delta = 7.47315e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000094626452
  iter     2 energy =  -75.1915598041 delta = 4.62642e-01
                   565 integrals
  Total integration points = 4049
  Integrated electron density error = 0.000140937842
  iter     3 energy =  -75.3003931264 delta = 2.00033e-01
                   565 integrals
  Total integration points = 11317
  Integrated electron density error = 0.000020189340
  iter     4 energy =  -75.3079073283 delta = 3.83379e-02
                   565 integrals
  Total integration points = 24639
  Integrated electron density error = -0.000000619828
  iter     5 energy =  -75.3079339468 delta = 1.96181e-03
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555478
  iter     6 energy =  -75.3079369464 delta = 6.71589e-05
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555470
  iter     7 energy =  -75.3079369464 delta = 1.58009e-06
                   565 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000001555470
  iter     8 energy =  -75.3079369464 delta = 1.79965e-07

  HOMO is     1  B2 =  -0.067350
  LUMO is     4  A1 =   0.296418

  total scf energy =  -75.3079369464

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

  Total integration points = 46071
  Integrated electron density error = 0.000001555633
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000  -0.1281582516
       2   H  -0.0442868506   0.0000000000   0.0640791258
       3   H   0.0442868506   0.0000000000   0.0640791258
Value of the MolecularEnergy:  -75.3079369464


  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2   -0.0000000000
      3   -0.1281582516
      4   -0.0442868506
      5    0.0000000000
      6    0.0640791258
      7    0.0442868506
      8    0.0000000000
      9    0.0640791258

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 2.617013e-09 (1.000000e-08) (computed)
      gradient_accuracy = 2.617013e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule<Molecule>: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    SCF Parameters:
      maxiter = 40
      density_reset_frequency = 10
      level_shift = 0.000000

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

    Functional:
      Standard Density Functional: BP86
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
        +1.0000000000000000
          Object of type Becke88XFunctional
        +1.0000000000000000
          Object of type P86CFunctional
        +1.0000000000000000
          Object of type PZ81LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "ckpt_clksbp86.in" were ignored:
    mpqc:mole:reference

                               CPU Wall
mpqc:                         2.84 2.86
  calc:                       2.79 2.81
    compute gradient:         1.03 1.03
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  1.02 1.03
        grad:                 1.02 1.03
          integrate:          0.95 0.95
          two-body:           0.00 0.01
            contribution:     0.00 0.00
              start thread:   0.00 0.00
              stop thread:    0.00 0.00
            setup:            0.00 0.00
    vector:                   1.76 1.78
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   1.68 1.68
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.65 1.66
        local data:           0.00 0.00
        setup:                0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00
  input:                      0.04 0.04

  End Time: Sun Jan  9 18:50:40 2005

