
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:49:00 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.
      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

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

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

      integral intermediate storage = 15938 bytes
      integral cache = 15983614 bytes
      nuclear repulsion energy =    9.1571164826

                       565 integrals
      iter     1 energy =  -74.6468200605 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205737 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588686 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496992 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021278 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024807 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024819 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024819

  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = ckpt_0clscf
    restart_file  = ckpt_0clscf.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

  integral intermediate storage = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  iter     1 energy =  -74.9607024819 delta = 7.73012e-01
                   565 integrals
  iter     2 energy =  -74.9607024819 delta = 1.42037e-09

  HOMO is     1  B2 =  -0.386942
  LUMO is     4  A1 =   0.592900

  total scf energy =  -74.9607024819
Value of the MolecularEnergy:  -74.9607024819

  Function Parameters:
    value_accuracy    = 3.528193e-10 (1.000000e-06) (computed)
    gradient_accuracy = 0.000000e+00 (1.000000e-06)
    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
    ndocc = 5
    docc = [ 3 0 1 1 ]

                          CPU Wall
mpqc:                    0.10 0.14
  calc:                  0.02 0.04
    vector:              0.02 0.04
      density:           0.00 0.00
      evals:             0.00 0.00
      extrap:            0.00 0.00
      fock:              0.00 0.00
        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
  input:                 0.08 0.08
    vector:              0.02 0.02
      density:           0.00 0.00
      evals:             0.00 0.00
      extrap:            0.00 0.00
      fock:              0.02 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:            0.02 0.00

  End Time: Sun Jan  9 18:49:00 2005

