
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:50:29 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 <HSOSKS> from ckpt_0hsosksxalpha.wfn

  Molecular formula HO

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = ckpt_1hsosksxalpha
    restart_file  = ckpt_0hsosksxalpha.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:  -73.6575055991


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

  nuclear repulsion energy =    4.2334179920

                   510 integrals
  Total integration points = 2706
  Integrated electron density error = -0.000254927663
  iter     1 energy =  -73.6573329984 delta = 8.75005e-01
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062435
  iter     2 energy =  -73.6575055896 delta = 3.87437e-05
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062437
  iter     3 energy =  -73.6575055960 delta = 1.74212e-05
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062438
  iter     4 energy =  -73.6575055978 delta = 7.51624e-06
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062438
  iter     5 energy =  -73.6575055985 delta = 4.90617e-06
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062439
  iter     6 energy =  -73.6575055991 delta = 1.07676e-05
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062438
  iter     7 energy =  -73.6575055991 delta = 1.25711e-06
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062438
  iter     8 energy =  -73.6575055991 delta = 2.17715e-07
                   510 integrals
  Total integration points = 30890
  Integrated electron density error = -0.000000062438
  iter     9 energy =  -73.6575055991 delta = 4.14203e-08

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

  total scf energy =  -73.6575055991

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

  Total integration points = 30890
  Integrated electron density error = -0.000000062515
  Total Gradient:
       1   O  -0.0000000000  -0.0000000000   0.0246241326
       2   H   0.0000000000   0.0000000000  -0.0246241326

  Gradient of the MolecularEnergy:
      1   -0.0000000000
      2   -0.0000000000
      3    0.0246241326
      4    0.0000000000
      5    0.0000000000
      6   -0.0246241326

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 7.915399e-09 (1.000000e-08) (computed)
      gradient_accuracy = 7.915399e-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

    HSOSSCF Parameters:
      charge = 0.0000000000
      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:                         1.00 1.02
  calc:                       0.98 0.99
    compute gradient:         0.17 0.18
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.17 0.17
        grad:                 0.17 0.17
          integrate:          0.13 0.13
          two-body:           0.00 0.00
    vector:                   0.81 0.81
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.02 0.01
      fock:                   0.72 0.72
        integrate:            0.67 0.67
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.02 0.03

  End Time: Sun Jan  9 18:50:30 2005

