
                    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 06:18:00 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.

      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_ch2uhf6311gssc2v
    restart_file  = uscf_ch2uhf6311gssc2v.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

  nuclear repulsion energy =    6.0605491858

  iter     1 energy =  -38.8416449102 delta = 7.15245e-02
  iter     2 energy =  -38.9052377135 delta = 1.28891e-02
  iter     3 energy =  -38.9137984705 delta = 4.68809e-03
  iter     4 energy =  -38.9158161956 delta = 2.37386e-03
  iter     5 energy =  -38.9162523520 delta = 1.14588e-03
  iter     6 energy =  -38.9163146659 delta = 4.22393e-04
  iter     7 energy =  -38.9163259670 delta = 1.67816e-04
  iter     8 energy =  -38.9163280103 delta = 5.12865e-05
  iter     9 energy =  -38.9163284951 delta = 1.68281e-05
  iter    10 energy =  -38.9163286745 delta = 1.01725e-05
  iter    11 energy =  -38.9163286825 delta = 7.45963e-06
  iter    12 energy =  -38.9163286853 delta = 1.76114e-06
  iter    13 energy =  -38.9163286853 delta = 5.04698e-07
  iter    14 energy =  -38.9163286853 delta = 2.70289e-07
  iter    15 energy =  -38.9163286861 delta = 5.52618e-07
  iter    16 energy =  -38.9163286863 delta = 4.21174e-07
  iter    17 energy =  -38.9163286863 delta = 2.15410e-07
  iter    18 energy =  -38.9163286863 delta = 9.00776e-08
  iter    19 energy =  -38.9163286863 delta = 2.47094e-08

  <S^2>exact = 2.000000
  <S^2>      = 2.005842

  total scf energy =  -38.9163286863

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

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0697591562
       2   H  -0.0000000000  -0.0108178568   0.0348795781
       3   H  -0.0000000000   0.0108178568   0.0348795781

  Value of the MolecularEnergy:  -38.9163286863


  Gradient of the MolecularEnergy:
      1    0.0517776062
      2   -0.0518576476

  Function Parameters:
    value_accuracy    = 8.741260e-09 (1.000000e-08) (computed)
    gradient_accuracy = 8.741260e-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   -0.134290  3.265034  2.862939  0.006316
      2    H    0.067145  0.931594  0.001261
      3    H    0.067145  0.931594  0.001261

  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 ]

                               CPU Wall
mpqc:                         1.17 1.27
  NAO:                        0.03 0.03
  calc:                       0.86 0.94
    compute gradient:         0.24 0.26
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.02 0.01
      two electron gradient:  0.19 0.22
    vector:                   0.62 0.69
      density:                0.01 0.01
      evals:                  0.06 0.04
      extrap:                 0.04 0.05
      fock:                   0.49 0.56
        start thread:         0.16 0.21
        stop thread:          0.00 0.01
  input:                      0.28 0.29
    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 06:18:01 2002

