
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:06:48 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      OSSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  OSSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.0584204789 delta = 5.64824e-01
      iter     2 energy =  -38.2864078942 delta = 1.34045e-01
      iter     3 energy =  -38.3033096719 delta = 4.41802e-02
      iter     4 energy =  -38.3054052273 delta = 2.38301e-02
      iter     5 energy =  -38.3056263274 delta = 4.79339e-03
      iter     6 energy =  -38.3056568097 delta = 1.32520e-03
      iter     7 energy =  -38.3056579824 delta = 5.29435e-04
      iter     8 energy =  -38.3056580300 delta = 7.26322e-05
      iter     9 energy =  -38.3056580347 delta = 2.56425e-05
      iter    10 energy =  -38.3056580353 delta = 8.62734e-06
      iter    11 energy =  -38.3056580353 delta = 3.01700e-06
      iter    12 energy =  -38.3056580354 delta = 1.04039e-06

      HOMO is     1  B1 =   0.009164
      LUMO is     2  B2 =   0.707125

      total scf energy =  -38.3056580354

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 7.99575

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

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

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

  nuclear repulsion energy =    6.0605491858

  iter     1 energy =  -38.7265034043 delta = 7.28275e-02
  iter     2 energy =  -38.8262839537 delta = 1.98297e-02
  iter     3 energy =  -38.8324722237 delta = 4.18117e-03
  iter     4 energy =  -38.8336054019 delta = 1.81921e-03
  iter     5 energy =  -38.8338483664 delta = 9.31743e-04
  iter     6 energy =  -38.8338919529 delta = 5.26658e-04
  iter     7 energy =  -38.8338937209 delta = 1.18804e-04
  iter     8 energy =  -38.8338938534 delta = 2.74516e-05
  iter     9 energy =  -38.8338938813 delta = 1.43484e-05
  iter    10 energy =  -38.8338938847 delta = 5.20636e-06
  iter    11 energy =  -38.8338938851 delta = 2.06771e-06
  iter    12 energy =  -38.8338938851 delta = 5.57785e-07
  iter    13 energy =  -38.8338938851 delta = 2.22007e-07
  iter    14 energy =  -38.8338938851 delta = 6.15597e-08
  iter    15 energy =  -38.8338938851 delta = 1.76014e-08

  HOMO is     1  B1 =  -0.115205
  LUMO is     4  A1 =   0.168987

  total scf energy =  -38.8338938851

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

  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0833007931
       2   H  -0.0000000000  -0.0185916976   0.0416503966
       3   H  -0.0000000000   0.0185916976   0.0416503966

  Value of the MolecularEnergy:  -38.8338938851


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3   -0.0833007931
      4   -0.0000000000
      5   -0.0185916976
      6    0.0416503966
      7   -0.0000000000
      8    0.0185916976
      9    0.0416503966

  Function Parameters:
    value_accuracy    = 4.796276e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.796276e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: CH2
    molecule<Molecule>: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000    -0.1000000000]
         2     H [   -0.0000000000     0.8570000000     0.5960000000]
         3     H [   -0.0000000000    -0.8570000000     0.5960000000]
      }
    )
    Atomic Masses:
       12.00000    1.00783    1.00783

  GaussianBasisSet:
    nbasis = 30
    nshell = 13
    nprim  = 24
    name = "6-311G**"
  SCF Parameters:
    maxiter = 200
    density_reset_frequency = 10
    level_shift = 0.250000

  OSSSCF Parameters:
    ndocc = 3
    docc = [ 2 0 0 1 ]
    socc = [ 1 0 1 0 ]

                               CPU Wall
mpqc:                         1.26 1.27
  calc:                       0.96 0.96
    compute gradient:         0.28 0.28
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.01 0.01
      two electron gradient:  0.24 0.24
    vector:                   0.68 0.68
      density:                0.00 0.01
      evals:                  0.03 0.02
      extrap:                 0.02 0.04
      fock:                   0.58 0.58
        start thread:         0.16 0.16
        stop thread:          0.02 0.02
  input:                      0.30 0.31
    vector:                   0.13 0.14
      density:                0.01 0.01
      evals:                  0.02 0.01
      extrap:                 0.03 0.02
      fock:                   0.07 0.09
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 14:06:49 2002

