
                    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 13:36:00 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.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  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.

      HSOSSCF::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 ]

  HSOSSCF::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 =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

      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 = 7.9958

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

  Molecular formula CH2

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = hsosscf_ch2hsosb3lyp6311gssc2v
    restart_file  = hsosscf_ch2hsosb3lyp6311gssc2v.ckpt
    restart       = no
    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

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000034618336
  iter     1 energy =  -39.0631587024 delta = 7.18094e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001393676
  iter     2 energy =  -39.1415719680 delta = 1.97505e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001308948
  iter     3 energy =  -39.1448321862 delta = 3.95425e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000460742
  iter     4 energy =  -39.1453712002 delta = 1.39495e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000471600
  iter     5 energy =  -39.1454133816 delta = 4.17299e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000000922
  iter     6 energy =  -39.1454173109 delta = 1.28521e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000000871
  iter     7 energy =  -39.1454175597 delta = 3.41803e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000000931
  iter     8 energy =  -39.1454175879 delta = 1.24915e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000000927
  iter     9 energy =  -39.1454175887 delta = 2.25229e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000000930
  iter    10 energy =  -39.1454175888 delta = 5.87497e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000000929
  iter    11 energy =  -39.1454175888 delta = 1.51640e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000000929
  iter    12 energy =  -39.1454175888 delta = 3.99428e-08

  HOMO is     1  B1 =  -0.149349
  LUMO is     4  A1 =   0.064749

  total scf energy =  -39.1454175888

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

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000001216
  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0570361988
       2   H  -0.0000000000  -0.0160437063   0.0285180994
       3   H   0.0000000000   0.0160437063   0.0285180994

  Value of the MolecularEnergy:  -39.1454175888


  Gradient of the MolecularEnergy:
      1    0.0401712059
      2   -0.0545414808

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.807088e-09 (1.000000e-08) (computed)
      gradient_accuracy = 8.807088e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1.0000000000
        scale_bends = 1.0000000000
        scale_tors = 1.0000000000
        scale_outs = 1.0000000000
        symmetry_tolerance = 1.000000e-05
        simple_tolerance = 1.000000e-03
        coordinate_tolerance = 1.000000e-07
        have_fixed_values = 0
        max_update_steps = 100
        max_update_disp = 0.500000
        have_fixed_values = 0

      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

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-H

      SymmMolecularCoor Parameters:
        change_coordinates = no
        transform_hessian = yes
        max_kappa2 = 10.000000

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.180871  3.322938  2.853767  0.004166
        2    H    0.090435  0.908530  0.001035
        3    H    0.090435  0.908530  0.001035

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

    Functional:
      Standard Density Functional: B3LYP
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.1900000000000000
          Object of type VWN1LCFunctional
        +0.8100000000000001
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         32.60 44.70
  NAO:                         0.03  0.03
  calc:                       32.30 44.40
    compute gradient:         11.96 14.64
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  11.92 14.60
        grad:                 11.92 14.60
          integrate:          11.45 14.12
          two-body:            0.19  0.21
    vector:                   20.34 29.76
      density:                 0.02  0.01
      evals:                   0.04  0.02
      extrap:                  0.05  0.03
      fock:                   19.94 29.40
        integrate:            19.43 28.83
        start thread:          0.11  0.13
        stop thread:           0.00  0.01
  input:                       0.27  0.27
    vector:                    0.09  0.09
      density:                 0.01  0.00
      evals:                   0.00  0.01
      extrap:                  0.01  0.01
      fock:                    0.06  0.05
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 13:36:44 2002

