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

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:11:34 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.

      USCF::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
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::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 =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      <S^2>exact = 2.000000
      <S^2>      = 2.004930

      total scf energy =  -38.4210326652

      Projecting the guess density.

        The number of electrons in the guess density = 5
        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 = 4.99687

      Projecting the guess density.

        The number of electrons in the guess density = 3
        The number of electrons in the projected density = 2.99893

  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = uscf_ch2ub3p866311gssc2v
    restart_file  = uscf_ch2ub3p866311gssc2v.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 = -0.000032523730
  iter     1 energy =  -39.2080315584 delta = 7.15245e-02
  Total integration points = 4049
  Integrated electron density error = -0.000034281137
  iter     2 energy =  -39.2811770827 delta = 1.64946e-02
  Total integration points = 11317
  Integrated electron density error = -0.000000944937
  iter     3 energy =  -39.2870497279 delta = 4.42591e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001115010
  iter     4 energy =  -39.2878849278 delta = 1.59443e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000443130
  iter     5 energy =  -39.2880351439 delta = 5.63584e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000447228
  iter     6 energy =  -39.2880656682 delta = 2.29829e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000000168
  iter     7 energy =  -39.2880710681 delta = 9.06962e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000000087
  iter     8 energy =  -39.2880719625 delta = 3.40138e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000000082
  iter     9 energy =  -39.2880720884 delta = 1.25028e-05
  Total integration points = 46071
  Integrated electron density error = -0.000000000042
  iter    10 energy =  -39.2880721050 delta = 4.50924e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000000026
  iter    11 energy =  -39.2880722337 delta = 1.63809e-06
  Total integration points = 46071
  Integrated electron density error = -0.000000000015
  iter    12 energy =  -39.2880722339 delta = 4.77591e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000000016
  iter    13 energy =  -39.2880722339 delta = 1.79563e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000000016
  iter    14 energy =  -39.2880722339 delta = 7.87085e-08
  Total integration points = 46071
  Integrated electron density error = -0.000000000016
  iter    15 energy =  -39.2880722340 delta = 1.00952e-07
  Total integration points = 46071
  Integrated electron density error = -0.000000000016
  iter    16 energy =  -39.2880722340 delta = 8.25209e-08
  Total integration points = 46071
  Integrated electron density error = -0.000000000016
  iter    17 energy =  -39.2880722340 delta = 2.32792e-08

  <S^2>exact = 2.000000
  <S^2>      = 2.002293

  total scf energy =  -39.2880722340

  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 = 0.000000000140
  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0577420380
       2   H  -0.0000000000  -0.0152607459   0.0288710190
       3   H   0.0000000000   0.0152607459   0.0288710190

  Value of the MolecularEnergy:  -39.2880722340


  Gradient of the MolecularEnergy:
      1    0.0409632425
      2   -0.0535610047

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 8.993664e-09 (1.000000e-08) (computed)
      gradient_accuracy = 8.993664e-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   -0.185117  3.314303  2.866374  0.004439
        2    H    0.092559  0.906391  0.001050
        3    H    0.092559  0.906391  0.001050

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

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

    Functional:
      Standard Density Functional: B3P86
      Sum of Functionals:
        +0.8000000000000000
          Object of type SlaterXFunctional
        +0.7200000000000000
          Object of type Becke88XFunctional
        +0.8100000000000001
          Object of type P86CFunctional
        +1.0000000000000000
          Object of type VWN1LCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         42.90 60.83
  NAO:                         0.03  0.03
  calc:                       42.36 60.22
    compute gradient:         12.08 15.42
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:  12.04 15.38
        grad:                 12.04 15.38
          integrate:          11.59 14.88
          two-body:            0.17  0.21
    vector:                   30.28 44.80
      density:                 0.01  0.01
      evals:                   0.04  0.03
      extrap:                  0.04  0.05
      fock:                   29.86 44.40
        integrate:            29.07 43.59
        start thread:          0.18  0.20
        stop thread:           0.00  0.01
  input:                       0.27  0.33
    vector:                    0.09  0.11
      density:                 0.00  0.01
      evals:                   0.00  0.01
      extrap:                  0.01  0.02
      fock:                    0.07  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sun Apr  7 06:12:35 2002

