
                    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 06:10:08 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 6 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 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):             5     1     1     5
      Maximum orthogonalization residual = 2.06091
      Minimum orthogonalization residual = 0.12943
      docc = [ 3 0 1 3 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             5     1     1     5
  Maximum orthogonalization residual = 2.06091
  Minimum orthogonalization residual = 0.12943
  Using guess wavefunction as starting vector

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

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   24.9492901736

                      2502 integrals
      iter     1 energy =  -75.7633251213 delta = 4.59944e-01
                      2552 integrals
      iter     2 energy =  -75.8420202616 delta = 5.71149e-02
                      2501 integrals
      iter     3 energy =  -75.8450609018 delta = 1.45848e-02
                      2557 integrals
      iter     4 energy =  -75.8452365004 delta = 3.98460e-03
                      2499 integrals
      iter     5 energy =  -75.8452462372 delta = 8.44977e-04
                      2558 integrals
      iter     6 energy =  -75.8452468871 delta = 1.81492e-04
                      2559 integrals
      iter     7 energy =  -75.8452468911 delta = 4.55870e-06
                      2501 integrals
      iter     8 energy =  -75.8452468911 delta = 1.01009e-06

      HOMO is     3  Bu =  -0.355807
      LUMO is     4  Ag =   0.359335

      total scf energy =  -75.8452468911

  docc = [ 3 0 1 3 ]
  nbasis = 12

  Molecular formula C2H2

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = symm3_c2h2_c2h_scfsto3gauto
    restart_file  = symm3_c2h2_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 = 52090 bytes
  integral cache = 31946662 bytes
  nuclear repulsion energy =   24.9492901736

                  2502 integrals
  iter     1 energy =  -75.8452241781 delta = 4.60460e-01
                  2559 integrals
  iter     2 energy =  -75.8452468884 delta = 1.18092e-05
                  2518 integrals
  iter     3 energy =  -75.8452468891 delta = 5.49954e-06
                  2501 integrals
  iter     4 energy =  -75.8452468889 delta = 2.30149e-06
                  2559 integrals
  iter     5 energy =  -75.8452468909 delta = 1.15822e-06
                  2518 integrals
  iter     6 energy =  -75.8452468909 delta = 6.04875e-07
                  2543 integrals
  iter     7 energy =  -75.8452468910 delta = 2.28400e-06

  HOMO is     3  Bu =  -0.355807
  LUMO is     4  Ag =   0.359335

  total scf energy =  -75.8452468910

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

  Total Gradient:
       1   C   0.0444009636   0.0000000000   0.0081087149
       2   C  -0.0444009636   0.0000000000  -0.0081087149
       3   H  -0.0159066360   0.0000000000   0.0110445084
       4   H   0.0159066360   0.0000000000  -0.0110445084

  Value of the MolecularEnergy:  -75.8452468910


  Gradient of the MolecularEnergy:
      1    0.0011041055
      2   -0.0457414733
      3    0.0198036366

  Function Parameters:
    value_accuracy    = 1.359541e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.359541e-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: C2H2
    molecule<Molecule>: (
      symmetry = c2h
      symmetry_frame = [
        [ -1.0000000000000000 -0.0000000000000000  0.0000000000000000]
        [  0.0000000000000000 -0.0000000000000000  1.0000000000000000]
        [  0.0000000000000000  1.0000000000000000  0.0000000000000000]]
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     C [    0.1000000000     0.0000000000     0.5838473500]
         2     C [   -0.1000000000     0.0000000000    -0.5838473500]
         3     H [   -0.1000000000     0.0000000000     1.6481778250]
         4     H [    0.1000000000     0.0000000000    -1.6481778250]
      }
    )
    Atomic Masses:
       12.00000   12.00000    1.00783    1.00783

    Bonds:
      STRE       s1     1.18470    1    2         C-C
      STRE       s2     1.08296    1    3         C-H
      STRE       s3     1.08296    2    4         C-H
    Bends:
      BEND       b1   159.63839    2    1    3      C-C-H
      BEND       b2   159.63839    1    2    4      C-C-H
    Torsions:
      TORS       t1   180.00000    3    1    2    4   H-C-C-H

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

  GaussianBasisSet:
    nbasis = 12
    nshell = 6
    nprim  = 18
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    C   -0.078423  3.108370  2.970053
      2    C   -0.078423  3.108370  2.970053
      3    H    0.078423  0.921577
      4    H    0.078423  0.921577

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

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 3 0 1 3 ]

  The following keywords in "symm3_c2h2_c2h_scfsto3gauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.43 0.43
  NAO:                        0.01 0.01
  calc:                       0.19 0.19
    compute gradient:         0.11 0.11
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.00 0.01
      two electron gradient:  0.09 0.09
        contribution:         0.02 0.03
          start thread:       0.02 0.03
          stop thread:        0.00 0.00
        setup:                0.07 0.06
    vector:                   0.07 0.07
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.03 0.04
        accum:                0.00 0.00
        ao_gmat:              0.00 0.02
          start thread:       0.00 0.02
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.01
  input:                      0.22 0.22
    vector:                   0.07 0.07
      density:                0.03 0.00
      evals:                  0.02 0.01
      extrap:                 0.00 0.01
      fock:                   0.01 0.04
        accum:                0.00 0.00
        ao_gmat:              0.01 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:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Apr  7 06:10:09 2002

