
                    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 c2h

  IntCoorGen: generated 20 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 18 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):             9     3     3     9
      Maximum orthogonalization residual = 2.38271
      Minimum orthogonalization residual = 0.182119
      docc = [ 7 2 2 6 ]
      nbasis = 24

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             9     3     3     9
  Maximum orthogonalization residual = 2.38271
  Minimum orthogonalization residual = 0.182119
  Using guess wavefunction as starting vector

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

      integral intermediate storage = 161164 bytes
      integral cache = 31834036 bytes
      nuclear repulsion energy =  141.0849384703

                     18024 integrals
      iter     1 energy = -272.1039483720 delta = 4.14681e-01
                     17253 integrals
      iter     2 energy = -272.8747898023 delta = 1.07109e-01
                     19514 integrals
      iter     3 energy = -272.9157535585 delta = 3.24386e-02
                     17406 integrals
      iter     4 energy = -272.9167334688 delta = 4.39702e-03
                     20354 integrals
      iter     5 energy = -272.9167743301 delta = 7.54681e-04
                     17417 integrals
      iter     6 energy = -272.9167755269 delta = 1.15592e-04
                     21190 integrals
      iter     7 energy = -272.9167751373 delta = 2.08670e-05
                     17362 integrals
      iter     8 energy = -272.9167751271 delta = 2.77306e-06

      HOMO is     7  Ag =  -0.333738
      LUMO is     7  Bu =   0.608771

      total scf energy = -272.9167751271

  docc = [ 7 2 2 6 ]
  nbasis = 24

  Molecular formula C2H4F2

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = symm3_c2h4f2_c2h_scfsto3gauto
    restart_file  = symm3_c2h4f2_c2h_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 = 161164 bytes
  integral cache = 31834036 bytes
  nuclear repulsion energy =  141.0849384703

                 18062 integrals
  iter     1 energy = -272.9163623758 delta = 4.30361e-01
                 20928 integrals
  iter     2 energy = -272.9167746989 delta = 8.94809e-05
                 18565 integrals
  iter     3 energy = -272.9167748919 delta = 3.98566e-05
                 18056 integrals
  iter     4 energy = -272.9167749212 delta = 1.74279e-05
                 17591 integrals
  iter     5 energy = -272.9167749931 delta = 9.38936e-06
                 21318 integrals
  iter     6 energy = -272.9167751182 delta = 4.24139e-06
                 19585 integrals
  iter     7 energy = -272.9167751365 delta = 1.87695e-05
                 21478 integrals
  iter     8 energy = -272.9167751368 delta = 3.70054e-08
                 18307 integrals
  iter     9 energy = -272.9167751368 delta = 1.44529e-08
                 18325 integrals
  iter    10 energy = -272.9167751368 delta = 1.61009e-08

  HOMO is     7  Ag =  -0.333738
  LUMO is     7  Bu =   0.608771

  total scf energy = -272.9167751368

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

  Total Gradient:
       1   C  -0.1455647922  -0.2530792464   0.4383462250
       2   C   0.1455647922   0.2530792464  -0.4383462250
       3   H  -0.0137459192  -0.0231878158   0.0266747439
       4   H  -0.0137459193  -0.0115070906   0.0334186119
       5   F   0.2354040523   0.3108009751  -0.5383232163
       6   H   0.0137459192   0.0231878158  -0.0266747439
       7   H   0.0137459193   0.0115070906  -0.0334186119
       8   F  -0.2354040523  -0.3108009751   0.5383232163

  Value of the MolecularEnergy: -272.9167751368


  Gradient of the MolecularEnergy:
      1    0.1515841757
      2   -0.5511325622
      3   -0.0711757814

  Function Parameters:
    value_accuracy    = 1.361324e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.361324e-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: C2H4F2
    molecule<Molecule>: (
      symmetry = c2h
      symmetry_frame = [
        [  0.0000000000000000 -0.9999999999999999 -0.0000000087087142]
        [  0.4999999021392199 -0.0000000075419683  0.8660254602843790]
        [ -0.8660254602843790 -0.0000000043543563  0.4999999021392199]]
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [   -0.7649739588    -0.0000000058    -0.0000000033]
         2     C [    0.7649739588     0.0000000058     0.0000000033]
         3     H [   -1.1648059741     1.0275867189    -0.0000000000]
         4     H [   -1.1648059586    -0.5137935781    -0.8899160972]
         5     F [   -1.1648059586    -0.5137906548     0.8899117306]
         6     H [    1.1648059741    -1.0275867189    -0.0000000000]
         7     H [    1.1648059586     0.5137935781     0.8899160972]
         8     F [    1.1648059586     0.5137906548    -0.8899117306]
      }
    )
    Atomic Masses:
       12.00000   12.00000    1.00783    1.00783   18.99840
        1.00783    1.00783   18.99840

    Bonds:
      STRE       s1     1.52995    1    2         C-C
      STRE       s2     1.10263    1    3         C-H
      STRE       s3     1.10263    1    4         C-H
      STRE       s4     1.10263    1    5         C-F
      STRE       s5     1.10263    2    6         C-H
      STRE       s6     1.10263    2    7         C-H
      STRE       s7     1.10263    2    8         C-F
    Bends:
      BEND       b1   111.26092    2    1    3      C-C-H
      BEND       b2   111.26092    2    1    4      C-C-H
      BEND       b3   107.62376    3    1    4      H-C-H
      BEND       b4   111.26101    2    1    5      C-C-F
      BEND       b5   107.62369    3    1    5      H-C-F
      BEND       b6   107.62369    4    1    5      H-C-F
      BEND       b7   111.26092    1    2    6      C-C-H
      BEND       b8   111.26092    1    2    7      C-C-H
      BEND       b9   107.62376    6    2    7      H-C-H
      BEND      b10   111.26101    1    2    8      C-C-F
      BEND      b11   107.62369    6    2    8      H-C-F
      BEND      b12   107.62369    7    2    8      H-C-F
    Torsions:
      TORS       t1   180.00000    5    1    2    8   F-C-C-F

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

  GaussianBasisSet:
    nbasis = 24
    nshell = 12
    nprim  = 36
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    C    0.158386  3.019405  2.822209
      2    C    0.158386  3.019405  2.822209
      3    H    0.000544  0.999456
      4    H    0.000544  0.999456
      5    F   -0.159473  3.785101  5.374372
      6    H    0.000544  0.999456
      7    H    0.000544  0.999456
      8    F   -0.159473  3.785101  5.374372

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

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 17
    docc = [ 7 2 2 6 ]

  The following keywords in "symm3_c2h4f2_c2h_scfsto3gauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         1.26 1.31
  NAO:                        0.03 0.02
  calc:                       0.83 0.89
    compute gradient:         0.61 0.63
      nuc rep:                0.00 0.00
      one electron gradient:  0.10 0.10
      overlap gradient:       0.02 0.02
      two electron gradient:  0.49 0.51
        contribution:         0.29 0.31
          start thread:       0.29 0.30
          stop thread:        0.00 0.00
        setup:                0.20 0.21
    vector:                   0.21 0.26
      density:                0.01 0.00
      evals:                  0.03 0.01
      extrap:                 0.01 0.01
      fock:                   0.12 0.18
        accum:                0.00 0.00
        ao_gmat:              0.07 0.12
          start thread:       0.07 0.12
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.02
        sum:                  0.00 0.00
        symm:                 0.05 0.03
  input:                      0.40 0.39
    vector:                   0.21 0.21
      density:                0.01 0.00
      evals:                  0.01 0.01
      extrap:                 0.00 0.01
      fock:                   0.15 0.16
        accum:                0.00 0.00
        ao_gmat:              0.10 0.11
          start thread:       0.10 0.11
          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

  End Time: Sun Apr  7 06:10:18 2002

