
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:50:31 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.

  Restored <UKS> from ckpt_0uksxalpha.wfn

  Molecular formula HO

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = ckpt_1uksxalpha
    restart_file  = ckpt_0uksxalpha.wfn
    restart       = yes
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Value of the MolecularEnergy:  -73.6584078679


  SCF::compute: energy accuracy = 1.0000000e-08

  nuclear repulsion energy =    4.2334179920

                   510 integrals
  Total integration points = 2706
  Integrated electron density error = -0.000255127035
  iter     1 energy =  -73.6582346113 delta = 8.75416e-01
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062453
  iter     2 energy =  -73.6584078593 delta = 3.66524e-05
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062442
  iter     3 energy =  -73.6584078649 delta = 1.57710e-05
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062431
  iter     4 energy =  -73.6584078667 delta = 8.03783e-06
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062428
  iter     5 energy =  -73.6584078673 delta = 4.24188e-06
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062427
  iter     6 energy =  -73.6584078677 delta = 3.20187e-06
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062429
  iter     7 energy =  -73.6584078679 delta = 4.78762e-06
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062428
  iter     8 energy =  -73.6584078679 delta = 1.16427e-06
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062427
  iter     9 energy =  -73.6584078679 delta = 3.22249e-07
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062427
  iter    10 energy =  -73.6584078679 delta = 9.37948e-08
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062427
  iter    11 energy =  -73.6584078679 delta = 2.81125e-08

  <S^2>exact = 0.750000
  <S^2>      = 0.752033

  total scf energy =  -73.6584078679

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

  Total integration points = 30890
  Integrated electron density error = -0.000000062505
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000   0.0269024734
       2   H   0.0000000000   0.0000000000  -0.0269024734

  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2   -0.0000000000
      3    0.0269024734
      4    0.0000000000
      5    0.0000000000
      6   -0.0269024734

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.474828e-09 (1.000000e-08) (computed)
      gradient_accuracy = 8.474828e-07 (1.000000e-06) (computed)
      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

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 4
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 1 1 ]

    Functional:
      Standard Density Functional: XALPHA
      Sum of Functionals:
        +1.0000000000000000
          XalphaFunctional: alpha =   0.70000000
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         1.12 1.15
  calc:                       1.09 1.12
    compute gradient:         0.18 0.18
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.18 0.17
        grad:                 0.18 0.17
          integrate:          0.13 0.13
          two-body:           0.01 0.00
    vector:                   0.91 0.95
      density:                0.00 0.01
      evals:                  0.01 0.01
      extrap:                 0.02 0.02
      fock:                   0.83 0.84
        integrate:            0.80 0.79
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.03 0.03

  End Time: Sun Jan  9 18:50:32 2005

