
                    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 06:20:21 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/sto-3g.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

  Using guess wavefunction as starting vector

      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

  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 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = uscf_ch2uhfksto3gc2v
    restart_file  = uscf_ch2uhfksto3gc2v.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 = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000112699391
  iter     1 energy =  -38.4210326652 delta = 5.73855e-01
  Total integration points = 46071
  Integrated electron density error = -0.000000056311
  iter     2 energy =  -38.4210326652 delta = 4.69598e-08
  Total integration points = 46071
  Integrated electron density error = -0.000000056311
  iter     3 energy =  -38.4210326652 delta = 4.46676e-08
  Total integration points = 46071
  Integrated electron density error = -0.000000056311
  iter     4 energy =  -38.4210326652 delta = 2.28829e-08

  <S^2>exact = 2.000000
  <S^2>      = 2.004931

  total scf energy =  -38.4210326652

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

  Initializing ShellExtent
    nshell = 4
    ncell = 26912
    ave nsh/cell = 1.4074
    max nsh/cell = 4
  Total integration points = 46071
  Integrated electron density error = -0.000000056429
  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0731419519
       2   H  -0.0000000000  -0.0136231412   0.0365709759
       3   H  -0.0000000000   0.0136231412   0.0365709759

  Value of the MolecularEnergy:  -38.4210326652


  Gradient of the MolecularEnergy:
      1    0.0536031654
      2   -0.0582190625

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 9.376119e-09 (1.000000e-08) (computed)
      gradient_accuracy = 9.376119e-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 = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    C    0.085546  3.211291  2.703163
        2    H   -0.042773  1.042773
        3    H   -0.042773  1.042773

    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: HFK
      Sum of Functionals:
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                               CPU Wall
mpqc:                         1.86 2.08
  NAO:                        0.01 0.01
  calc:                       1.62 1.82
    compute gradient:         0.76 0.88
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.75 0.87
        grad:                 0.75 0.87
          integrate:          0.56 0.69
          two-body:           0.03 0.03
    vector:                   0.86 0.94
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.65 0.76
        integrate:            0.61 0.71
        start thread:         0.01 0.00
        stop thread:          0.00 0.00
  input:                      0.23 0.25
    vector:                   0.09 0.10
      density:                0.00 0.01
      evals:                  0.02 0.01
      extrap:                 0.01 0.02
      fock:                   0.06 0.06
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:20:23 2002

