
                    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 14:11:28 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/6-311PPgSS.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 = 1.93747
      Minimum orthogonalization residual = 0.278081
      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 =    6.0343091106

      iter     1 energy =  -38.1792911553 delta = 5.65162e-01
      iter     2 energy =  -38.3995944200 delta = 1.25321e-01
      iter     3 energy =  -38.4175548951 delta = 4.29817e-02
      iter     4 energy =  -38.4203411897 delta = 1.79145e-02
      iter     5 energy =  -38.4205694338 delta = 4.21252e-03
      iter     6 energy =  -38.4205972150 delta = 1.20101e-03
      iter     7 energy =  -38.4205989104 delta = 2.82164e-04
      iter     8 energy =  -38.4205989882 delta = 6.47668e-05
      iter     9 energy =  -38.4205989925 delta = 1.36933e-05
      iter    10 energy =  -38.4205989941 delta = 5.99772e-06
      iter    11 energy =  -38.4205989946 delta = 3.65931e-06

      <S^2>exact = 2.000000
      <S^2>      = 2.004953

      total scf energy =  -38.4205989946

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using Gram-Schmidt orthogonalization.
        n(SO):            17     2     6    11
        Maximum orthogonalization residual = 1
        Minimum orthogonalization residual = 0.0112726
        The number of electrons in the projected density = 4.99772

      Projecting the guess density.

        The number of electrons in the guess density = 3
        The number of electrons in the projected density = 2.99912

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

  Molecular formula CH2

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = orthog_ch2hfs6311ppgssc2vt0gs
    restart_file  = orthog_ch2hfs6311ppgssc2vt0gs.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 = 16
    ncell = 241865
    ave nsh/cell = 1.90005
    max nsh/cell = 16
  nuclear repulsion energy =    6.0343091106

  Total integration points = 4049
  Integrated electron density error = -0.000018484802
  iter     1 energy =  -38.1836859078 delta = 6.01745e-02
  Total integration points = 4049
  Integrated electron density error = -0.000024360536
  iter     2 energy =  -38.2749002216 delta = 1.62959e-02
  Total integration points = 11317
  Integrated electron density error = -0.000002196810
  iter     3 energy =  -38.2803130900 delta = 3.94748e-03
  Total integration points = 11317
  Integrated electron density error = -0.000003096311
  iter     4 energy =  -38.2812560317 delta = 1.29291e-03
  Total integration points = 24639
  Integrated electron density error = 0.000002017429
  iter     5 energy =  -38.2814726769 delta = 6.48042e-04
  Total integration points = 24639
  Integrated electron density error = 0.000002243446
  iter     6 energy =  -38.2815206120 delta = 2.77953e-04
  Total integration points = 24639
  Integrated electron density error = 0.000002387813
  iter     7 energy =  -38.2815322513 delta = 1.32586e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000175221
  iter     8 energy =  -38.2815349358 delta = 6.63075e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000176108
  iter     9 energy =  -38.2815354413 delta = 3.05756e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000175968
  iter    10 energy =  -38.2815355475 delta = 1.40714e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000176457
  iter    11 energy =  -38.2815355415 delta = 6.86185e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000176287
  iter    12 energy =  -38.2815355469 delta = 3.44971e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000176499
  iter    13 energy =  -38.2815355483 delta = 1.61801e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000176754
  iter    14 energy =  -38.2815355486 delta = 7.96014e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000176833
  iter    15 energy =  -38.2815355486 delta = 3.94493e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000176833
  iter    16 energy =  -38.2815355487 delta = 1.86268e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000176830
  iter    17 energy =  -38.2815355487 delta = 8.96037e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000176829
  iter    18 energy =  -38.2815355487 delta = 4.32398e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000176827
  iter    19 energy =  -38.2815355487 delta = 2.11829e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000176825
  iter    20 energy =  -38.2815355487 delta = 1.03590e-08

  <S^2>exact = 2.000000
  <S^2>      = 2.002757

  total scf energy =  -38.2815355487

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

  Initializing ShellExtent
    nshell = 16
    ncell = 241865
    ave nsh/cell = 1.90005
    max nsh/cell = 16
  Total integration points = 46071
  Integrated electron density error = 0.000000176697
  Total Gradient:
       1   C  -0.0000000000  -0.0000000000  -0.0356188257
       2   H  -0.0000000000  -0.0253433621   0.0178094129
       3   H   0.0000000000   0.0253433621   0.0178094129

  Value of the MolecularEnergy:  -38.2815355487


  Gradient of the MolecularEnergy:
      1    0.0204148275
      2   -0.0602244900

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.103892e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.103892e-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     0.8600000000     0.6000000000]
           3     H [   -0.0000000000    -0.8600000000     0.6000000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10887    1    2         C-H
        STRE       s2     1.10887    1    3         C-H
      Bends:
        BEND       b1   101.71203    2    1    3      H-C-H

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

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -0.215946  3.300911  2.911449  0.003586
        2    H    0.107973  0.891132  0.000895
        3    H    0.107973  0.891132  0.000895

    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: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         20.60 22.11
  NAO:                         0.04  0.04
  calc:                       20.30 21.79
    compute gradient:          4.09  4.52
      nuc rep:                 0.00  0.00
      one electron gradient:   0.04  0.04
      overlap gradient:        0.01  0.01
      two electron gradient:   4.04  4.47
        grad:                  4.03  4.47
          integrate:           2.56  2.97
          two-body:            0.28  0.31
    vector:                   16.21 17.28
      density:                 0.03  0.02
      evals:                   0.03  0.05
      extrap:                  0.06  0.06
      fock:                   14.87 15.94
        integrate:            13.64 14.65
        start thread:          0.38  0.40
        stop thread:           0.00  0.02
  input:                       0.26  0.27
    vector:                    0.09  0.10
      density:                 0.01  0.01
      evals:                   0.00  0.01
      extrap:                  0.02  0.02
      fock:                    0.05  0.06
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 14:11:50 2002

