
                    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 06:10:14 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.
  Molecule: setting point group to c2v

  IntCoorGen: generated 19 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 12 coordinates
      found 3 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.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             8     0     3     3
      Maximum orthogonalization residual = 2.2447
      Minimum orthogonalization residual = 0.200099
      docc = [ 5 0 1 1 ]
      socc = [ 0 0 1 1 ]

  HSOSSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             8     0     3     3
  Maximum orthogonalization residual = 2.2447
  Minimum orthogonalization residual = 0.200099
  Using guess wavefunction as starting vector

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

      nuclear repulsion energy =   32.9302384373

      iter     1 energy =  -76.6894939611 delta = 4.03273e-01
      iter     2 energy =  -76.9712865439 delta = 8.81243e-02
      iter     3 energy =  -76.9930583232 delta = 2.42564e-02
      iter     4 energy =  -76.9944144735 delta = 8.92864e-03
      iter     5 energy =  -76.9946260897 delta = 1.89712e-03
      iter     6 energy =  -76.9946432871 delta = 7.45705e-04
      iter     7 energy =  -76.9946448473 delta = 1.88910e-04
      iter     8 energy =  -76.9946448699 delta = 4.14946e-05
      iter     9 energy =  -76.9946449244 delta = 9.85636e-06
      iter    10 energy =  -76.9946449246 delta = 2.45233e-06

      HOMO is     2  B2 =  -0.006152
      LUMO is     6  A1 =   0.660146

      total scf energy =  -76.9946449246

  docc = [ 5 0 1 1 ]
  socc = [ 0 0 1 1 ]

  Molecular formula C2H4

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = symm3_c2h4_c2v_scfsto3gauto
    restart_file  = symm3_c2h4_c2v_scfsto3gauto.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 =   32.9302384373

  iter     1 energy =  -76.9945673087 delta = 4.03614e-01
  iter     2 energy =  -76.9946449193 delta = 1.58752e-05
  iter     3 energy =  -76.9946449200 delta = 5.13995e-06
  iter     4 energy =  -76.9946449196 delta = 3.16011e-06
  iter     5 energy =  -76.9946449265 delta = 2.35958e-06
  iter     6 energy =  -76.9946449242 delta = 6.95864e-08
  iter     7 energy =  -76.9946449247 delta = 4.59841e-06
  iter     8 energy =  -76.9946449247 delta = 7.33878e-07
  iter     9 energy =  -76.9946449247 delta = 1.16797e-07
  iter    10 energy =  -76.9946449247 delta = 2.00739e-08

  HOMO is     2  B2 =  -0.006153
  LUMO is     6  A1 =   0.660146

  total scf energy =  -76.9946449247

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

  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.1514783355
       2   C   0.0000000000   0.0000000000   0.1514783355
       3   H  -0.0000000000   0.0123388987   0.0029520125
       4   H  -0.0000000000  -0.0123388987   0.0029520125
       5   H   0.0123388987  -0.0000000000  -0.0029520125
       6   H  -0.0123388987  -0.0000000000  -0.0029520125

  Value of the MolecularEnergy:  -76.9946449247


  Gradient of the MolecularEnergy:
      1   -0.1031755932
      2    0.0015204056
      3   -0.1059010726

  Function Parameters:
    value_accuracy    = 3.257027e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.257027e-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: C2H4
    molecule<Molecule>: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.0000000000     0.0000000000     0.6754260312]
         2     C [    0.0000000000     0.0000000000    -0.6754260312]
         3     H [   -0.0000000000     0.9349720000     1.2491900312]
         4     H [   -0.0000000000    -0.9349720000     1.2491900312]
         5     H [    0.9349720000     0.0000000000    -1.2491900312]
         6     H [   -0.9349720000    -0.0000000000    -1.2491900312]
      }
    )
    Atomic Masses:
       12.00000   12.00000    1.00783    1.00783    1.00783
        1.00783

    Bonds:
      STRE       s1     1.35085    1    2         C-C
      STRE       s2     1.09699    1    3         C-H
      STRE       s3     1.09699    1    4         C-H
      STRE       s4     1.09699    2    5         C-H
      STRE       s5     1.09699    2    6         C-H
    Bends:
      BEND       b1   121.53618    2    1    3      C-C-H
      BEND       b2   121.53618    2    1    4      C-C-H
      BEND       b3   116.92764    3    1    4      H-C-H
      BEND       b4   121.53618    1    2    5      C-C-H
      BEND       b5   121.53618    1    2    6      C-C-H
      BEND       b6   116.92764    5    2    6      H-C-H
    Torsions:
      TORS       t1    90.00000    3    1    2    5   H-C-C-H
      TORS       t2   -90.00000    4    1    2    5   H-C-C-H
      TORS       t3   -90.00000    3    1    2    6   H-C-C-H
      TORS       t4    90.00000    4    1    2    6   H-C-C-H
    Out of Plane:
      OUT        o1     0.00000    3    1    2    4   H-C-C-H
      OUT        o2    -0.00000    4    1    2    3   H-C-C-H
      OUT        o3     0.00000    5    2    1    6   H-C-C-H
      OUT        o4    -0.00000    6    2    1    5   H-C-C-H

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

  GaussianBasisSet:
    nbasis = 14
    nshell = 8
    nprim  = 24
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    C   -0.043824  3.100131  2.943693
      2    C   -0.043824  3.100131  2.943693
      3    H    0.021912  0.978088
      4    H    0.021912  0.978088
      5    H    0.021912  0.978088
      6    H    0.021912  0.978088

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

  HSOSSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    nsocc = 2
    docc = [ 5 0 1 1 ]
    socc = [ 0 0 1 1 ]

                               CPU Wall
mpqc:                         0.72 0.75
  NAO:                        0.02 0.01
  calc:                       0.38 0.36
    compute gradient:         0.19 0.18
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.01 0.01
      two electron gradient:  0.15 0.14
    vector:                   0.19 0.17
      density:                0.00 0.01
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   0.15 0.12
        start thread:         0.05 0.04
        stop thread:          0.00 0.00
  input:                      0.32 0.37
    vector:                   0.17 0.18
      density:                0.00 0.01
      evals:                  0.01 0.01
      extrap:                 0.03 0.02
      fock:                   0.10 0.12
        start thread:         0.03 0.04
        stop thread:          0.00 0.00

  End Time: Sun Apr  7 06:10:15 2002

