
                    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 06:10:16 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 d2h

  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.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2     0     4     2     1
      Maximum orthogonalization residual = 2.24851
      Minimum orthogonalization residual = 0.199244
      docc = [ 3 0 0 1 0 2 1 1 ]
      nbasis = 14

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     1     2     0     4     2     1
  Maximum orthogonalization residual = 2.24851
  Minimum orthogonalization residual = 0.199244
  Using guess wavefunction as starting vector

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

      integral intermediate storage = 80376 bytes
      integral cache = 31917944 bytes
      nuclear repulsion energy =   32.9441716914

                      2821 integrals
      iter     1 energy =  -76.8505428273 delta = 4.15154e-01
                      2810 integrals
      iter     2 energy =  -77.0633139659 delta = 1.01227e-01
                      2832 integrals
      iter     3 energy =  -77.0699065908 delta = 1.93403e-02
                      2814 integrals
      iter     4 energy =  -77.0701150010 delta = 3.83981e-03
                      2883 integrals
      iter     5 energy =  -77.0701275947 delta = 4.81766e-04
                      2886 integrals
      iter     6 energy =  -77.0701275910 delta = 1.29288e-05
                      2812 integrals
      iter     7 energy =  -77.0701275937 delta = 1.75561e-06

      HOMO is     1 B3u =  -0.318321
      LUMO is     1 B2g =   0.314304

      total scf energy =  -77.0701275937

  docc = [ 3 0 0 1 0 2 1 1 ]
  nbasis = 14

  Molecular formula C2H4

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = symm3_c2h4_d2h_scfsto3gauto
    restart_file  = symm3_c2h4_d2h_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

  integral intermediate storage = 80376 bytes
  integral cache = 31917944 bytes
  nuclear repulsion energy =   32.9441716914

                  2822 integrals
  iter     1 energy =  -77.0699939246 delta = 4.14440e-01
                  2886 integrals
  iter     2 energy =  -77.0701275707 delta = 3.39394e-05
                  2827 integrals
  iter     3 energy =  -77.0701275792 delta = 1.68460e-05
                  2824 integrals
  iter     4 energy =  -77.0701275819 delta = 6.20267e-06
                  2886 integrals
  iter     5 energy =  -77.0701275899 delta = 2.97630e-06
                  2827 integrals
  iter     6 energy =  -77.0701275896 delta = 1.85779e-06
                  2829 integrals
  iter     7 energy =  -77.0701275895 delta = 6.35695e-06

  HOMO is     1 B3u =  -0.318321
  LUMO is     1 B2g =   0.314304

  total scf energy =  -77.0701275895

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

  Total Gradient:
       1   C   0.0000000000  -0.0000000000   0.0562675311
       2   C   0.0000000000   0.0000000000  -0.0562675311
       3   H  -0.0000000000   0.0120621013   0.0059747593
       4   H  -0.0000000000   0.0120621013  -0.0059747593
       5   H  -0.0000000000  -0.0120621013   0.0059747593
       6   H   0.0000000000  -0.0120621013  -0.0059747593

  Value of the MolecularEnergy:  -77.0701275895


  Gradient of the MolecularEnergy:
      1    0.0347558367
      2    0.0353717784
      3    0.0540533377

  Function Parameters:
    value_accuracy    = 1.075954e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.075954e-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 = d2h
      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 [   -0.0000000000    -0.9349720000     1.2491900312]
         6     H [    0.0000000000    -0.9349720000    -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    2    4         C-H
      STRE       s4     1.09699    1    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    1    2    4      C-C-H
      BEND       b3   121.53618    2    1    5      C-C-H
      BEND       b4   116.92764    3    1    5      H-C-H
      BEND       b5   121.53618    1    2    6      C-C-H
      BEND       b6   116.92764    4    2    6      H-C-H
    Torsions:
      TORS       t1    -0.00000    3    1    2    4   H-C-C-H
      TORS       t2   180.00000    5    1    2    4   H-C-C-H
      TORS       t3   180.00000    3    1    2    6   H-C-C-H
      TORS       t4    -0.00000    5    1    2    6   H-C-C-H
    Out of Plane:
      OUT        o1     0.00000    3    1    2    5   H-C-C-H
      OUT        o2    -0.00000    5    1    2    3   H-C-C-H
      OUT        o3    -0.00000    4    2    1    6   H-C-C-H
      OUT        o4     0.00000    6    2    1    4   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   -0.066433  3.096898  2.969536
      2    C   -0.066433  3.096898  2.969536
      3    H    0.033217  0.966783
      4    H    0.033217  0.966783
      5    H    0.033217  0.966783
      6    H    0.033217  0.966783

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

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 8
    docc = [ 3 0 0 1 0 2 1 1 ]

  The following keywords in "symm3_c2h4_d2h_scfsto3gauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.54 0.57
  NAO:                        0.02 0.02
  calc:                       0.25 0.27
    compute gradient:         0.15 0.16
      nuc rep:                0.00 0.00
      one electron gradient:  0.03 0.03
      overlap gradient:       0.01 0.01
      two electron gradient:  0.11 0.12
        contribution:         0.04 0.04
          start thread:       0.03 0.04
          stop thread:        0.00 0.00
        setup:                0.07 0.07
    vector:                   0.10 0.12
      density:                0.01 0.00
      evals:                  0.01 0.01
      extrap:                 0.00 0.01
      fock:                   0.06 0.07
        accum:                0.00 0.00
        ao_gmat:              0.02 0.02
          start thread:       0.01 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.03 0.02
  input:                      0.27 0.27
    vector:                   0.11 0.11
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.02 0.01
      fock:                   0.06 0.07
        accum:                0.00 0.00
        ao_gmat:              0.02 0.02
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.02

  End Time: Sun Apr  7 06:10:16 2002

