
                    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 14:13:22 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.

      HSOSSCF::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
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::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 =  -38.4078199022 delta = 1.46736e-01
      iter     3 energy =  -38.4163894310 delta = 3.57511e-02
      iter     4 energy =  -38.4171436680 delta = 1.02895e-02
      iter     5 energy =  -38.4172227781 delta = 4.43592e-03
      iter     6 energy =  -38.4172297331 delta = 6.77638e-04
      iter     7 energy =  -38.4172305911 delta = 2.36563e-04
      iter     8 energy =  -38.4172306068 delta = 4.55043e-05
      iter     9 energy =  -38.4172306082 delta = 1.17598e-05
      iter    10 energy =  -38.4172306083 delta = 3.31045e-06

      HOMO is     1  B1 =   0.003456
      LUMO is     2  B2 =   0.699599

      total scf energy =  -38.4172306083

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using canonical orthogonalization.
        n(SO):            17     2     6    11
        n(orthog SO):     11     2     5     6
        WARNING: 12 basis functions discarded.
        Maximum orthogonalization residual = 6.22505
        Minimum orthogonalization residual = 0.324953
        The number of electrons in the projected density = 7.96957

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = orthog_ch2scf6311ppgssc2vt1can
    restart_file  = orthog_ch2scf6311ppgssc2vt1can.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 =    6.0343091106

  iter     1 energy =  -38.7409371870 delta = 5.40488e-02
  iter     2 energy =  -38.7909104393 delta = 7.62952e-03
  iter     3 energy =  -38.7950663074 delta = 1.66284e-03
  iter     4 energy =  -38.7954882302 delta = 5.98436e-04
  iter     5 energy =  -38.7955261087 delta = 2.13149e-04
  iter     6 energy =  -38.7955273445 delta = 3.66655e-05
  iter     7 energy =  -38.7955274642 delta = 1.03546e-05
  iter     8 energy =  -38.7955274740 delta = 2.69715e-06
  iter     9 energy =  -38.7955274753 delta = 9.54387e-07
  iter    10 energy =  -38.7955274753 delta = 2.48648e-07
  iter    11 energy =  -38.7955274753 delta = 8.91209e-08
  iter    12 energy =  -38.7955274753 delta = 4.58670e-08
  iter    13 energy =  -38.7955274753 delta = 1.70783e-08

  HOMO is     1  B1 =  -0.121904
  LUMO is     4  A1 =   0.108669

  total scf energy =  -38.7955274753

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

  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.1191240710
       2   H  -0.0000000000   0.0187802097   0.0595620355
       3   H  -0.0000000000  -0.0187802097   0.0595620355

  Value of the MolecularEnergy:  -38.7955274753


  Gradient of the MolecularEnergy:
      1    0.0996449473
      2   -0.0262841352

  Function Parameters:
    value_accuracy    = 2.811814e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.811814e-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   -0.144126  3.191504  2.946709  0.005913
      2    H    0.072063  0.924263  0.003674
      3    H    0.072063  0.924263  0.003674

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

  HSOSSCF Parameters:
    charge = 0.0000000000
    ndocc = 3
    nsocc = 2
    docc = [ 2 0 0 1 ]
    socc = [ 1 0 1 0 ]

                               CPU Wall
mpqc:                         1.29 1.32
  NAO:                        0.04 0.04
  calc:                       1.00 1.03
    compute gradient:         0.33 0.36
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.04
      overlap gradient:       0.02 0.01
      two electron gradient:  0.28 0.31
    vector:                   0.67 0.67
      density:                0.00 0.01
      evals:                  0.03 0.02
      extrap:                 0.03 0.03
      fock:                   0.59 0.59
        start thread:         0.29 0.28
        stop thread:          0.00 0.02
  input:                      0.24 0.25
    vector:                   0.09 0.09
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.01 0.01
      fock:                   0.07 0.05
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Sat Apr  6 14:13:24 2002

