
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n80
  Start Time: Sun Jan  9 18:46:25 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/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 /home/cljanss/src/SC/lib/basis/6-311g.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 3 0 0 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 3 0 0 1 ]
  nbasis = 19

  Molecular formula CH2

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis1_ch2scf6311gc2v
    restart_file  = basis1_ch2scf6311gc2v.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

  integral intermediate storage = 32663 bytes
  integral cache = 31964297 bytes
  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      nuclear repulsion energy =    6.0343091106

                       565 integrals
      iter     1 energy =  -38.1977830172 delta = 6.27826e-01
                       565 integrals
      iter     2 energy =  -38.3633963150 delta = 1.95266e-01
                       565 integrals
      iter     3 energy =  -38.3714867545 delta = 5.20886e-02
                       565 integrals
      iter     4 energy =  -38.3719907171 delta = 1.64021e-02
                       565 integrals
      iter     5 energy =  -38.3720025645 delta = 2.47037e-03
                       565 integrals
      iter     6 energy =  -38.3720027017 delta = 2.35177e-04
                       565 integrals
      iter     7 energy =  -38.3720027017 delta = 2.15801e-06

      HOMO is     3  A1 =  -0.315665
      LUMO is     1  B1 =   0.224669

      total scf energy =  -38.3720027017

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):            10     0     3     6
        Maximum orthogonalization residual = 4.41476
        Minimum orthogonalization residual = 0.035149
        The number of electrons in the projected density = 7.99561

  nuclear repulsion energy =    6.0343091106

                 14889 integrals
  iter     1 energy =  -38.7906513149 delta = 1.31112e-01
                 14901 integrals
  iter     2 energy =  -38.8587994490 delta = 3.75664e-02
                 14896 integrals
  iter     3 energy =  -38.8634385658 delta = 7.97344e-03
                 14902 integrals
  iter     4 energy =  -38.8638950802 delta = 2.86451e-03
                 14898 integrals
  iter     5 energy =  -38.8639457656 delta = 1.03319e-03
                 14902 integrals
  iter     6 energy =  -38.8639471070 delta = 1.96862e-04
                 14896 integrals
  iter     7 energy =  -38.8639471325 delta = 2.90943e-05
                 14902 integrals
  iter     8 energy =  -38.8639471331 delta = 2.64855e-06
                 14898 integrals
  iter     9 energy =  -38.8639471331 delta = 5.25204e-07
                 14902 integrals
  iter    10 energy =  -38.8639471331 delta = 1.98917e-07
                 14893 integrals
  iter    11 energy =  -38.8639471331 delta = 6.02469e-08
                 14902 integrals
  iter    12 energy =  -38.8639471331 delta = 1.00179e-08

  HOMO is     3  A1 =  -0.386432
  LUMO is     1  B1 =   0.054818

  total scf energy =  -38.8639471331

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

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0117883568
       2   H  -0.0000000000  -0.0016454126   0.0058941784
       3   H  -0.0000000000   0.0016454126   0.0058941784
Value of the MolecularEnergy:  -38.8639471331


  Gradient of the MolecularEnergy:
      1    0.0087991544
      2   -0.0085276949

  Function Parameters:
    value_accuracy    = 4.699410e-10 (1.000000e-08) (computed)
    gradient_accuracy = 4.699410e-08 (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 = 19
    nshell = 10
    nprim  = 21
    name = "6-311G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    C   -0.052125  3.614114  2.438011
      2    H    0.026063  0.973937
      3    H    0.026063  0.973937

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 4
    docc = [ 3 0 0 1 ]

  The following keywords in "basis1_ch2scf6311gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.22 0.22
  NAO:                        0.01 0.01
  calc:                       0.15 0.15
    compute gradient:         0.04 0.04
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.03 0.03
        contribution:         0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.11 0.11
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.01
      fock:                   0.07 0.06
        accum:                0.00 0.00
        ao_gmat:              0.03 0.02
          start thread:       0.03 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.03 0.02
      vector:                 0.03 0.02
        density:              0.00 0.00
        evals:                0.01 0.00
        extrap:               0.01 0.00
        fock:                 0.00 0.01
          accum:              0.00 0.00
          ao_gmat:            0.00 0.00
            start thread:     0.00 0.00
            stop thread:      0.00 0.00
          init pmax:          0.00 0.00
          local data:         0.00 0.00
          setup:              0.00 0.00
          sum:                0.00 0.00
          symm:               0.00 0.00
  input:                      0.06 0.06

  End Time: Sun Jan  9 18:46:25 2005

