
                    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 14:16:27 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 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 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     1     0     4     1     1
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 3 0 0 0 0 2 1 1 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             4     0     1     1     0     4     1     1
  Maximum orthogonalization residual = 2.07122
  Minimum orthogonalization residual = 0.115954
  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 =   25.3653876497

                      2503 integrals
      iter     1 energy =  -75.7984057530 delta = 4.66360e-01
                      2552 integrals
      iter     2 energy =  -75.8545168491 delta = 5.32176e-02
                      2501 integrals
      iter     3 energy =  -75.8559619467 delta = 1.03700e-02
                      2557 integrals
      iter     4 energy =  -75.8559903565 delta = 1.63522e-03
                      2558 integrals
      iter     5 energy =  -75.8559904608 delta = 9.35105e-05
                      2559 integrals
      iter     6 energy =  -75.8559904689 delta = 4.30256e-06

      HOMO is     1 B2u =  -0.366169
      LUMO is     1 B2g =   0.414674

      total scf energy =  -75.8559904689

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 12

  Molecular formula C2H2

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = symm1_c2h2scfsto3gd2h
    restart_file  = symm1_c2h2scfsto3gd2h.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 =   25.3653876497

                  2503 integrals
  iter     1 energy =  -75.8560168042 delta = 4.64969e-01
                  2559 integrals
  iter     2 energy =  -75.8559904673 delta = 6.66755e-06
                  2537 integrals
  iter     3 energy =  -75.8559904683 delta = 2.98805e-06
                  2501 integrals
  iter     4 energy =  -75.8559904681 delta = 1.28983e-06
                  2559 integrals
  iter     5 energy =  -75.8559904688 delta = 6.36805e-07
                  2551 integrals
  iter     6 energy =  -75.8559904689 delta = 1.76247e-06

  HOMO is     1 B2u =  -0.366169
  LUMO is     1 B2g =   0.414674

  total scf energy =  -75.8559904689

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

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0047611740
       2   C   0.0000000000   0.0000000000  -0.0320248751
       3   C   0.0000000000   0.0000000000   0.0320248751
       4   H   0.0000000000   0.0000000000  -0.0047611740

  Value of the MolecularEnergy:  -75.8559904689


  Gradient of the MolecularEnergy:
      1   -0.0240395219
      2   -0.0145171740

  Function Parameters:
    value_accuracy    = 6.978247e-10 (1.000000e-08) (computed)
    gradient_accuracy = 6.978247e-08 (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 = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     1.6500000000]
         2     C [    0.0000000000     0.0000000000     0.5800000000]
         3     C [    0.0000000000     0.0000000000    -0.5800000000]
         4     H [    0.0000000000     0.0000000000    -1.6500000000]
      }
    )
    Atomic Masses:
        1.00783   12.00000   12.00000    1.00783

    Bonds:
      STRE       s1     1.07000    1    2         H-C
      STRE       s2     1.16000    2    3         C-C
      STRE       s3     1.07000    3    4         C-H
    Bends:
      LINIP      b1     0.00000    1    2    3      H-C-C
      LINOP      b2     0.00000    1    2    3      H-C-C
      LINIP      b3     0.00000    2    3    4      C-C-H
      LINOP      b4     0.00000    2    3    4      C-C-H
    Torsions:
      STOR      st1    -0.00000    1    2    3    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    H    0.078588  0.921412
      2    C   -0.078588  3.072702  3.005887
      3    C   -0.078588  3.072702  3.005887
      4    H    0.078588  0.921412

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

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 3 0 0 0 0 2 1 1 ]

  The following keywords in "symm1_c2h2scfsto3gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.44 0.45
  NAO:                        0.02 0.01
  calc:                       0.19 0.20
    compute gradient:         0.10 0.11
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  0.08 0.08
        contribution:         0.02 0.03
          start thread:       0.02 0.02
          stop thread:        0.00 0.00
        setup:                0.06 0.06
    vector:                   0.09 0.09
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.05 0.01
      fock:                   0.01 0.05
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          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:                 0.00 0.02
  input:                      0.23 0.24
    vector:                   0.08 0.08
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.04 0.01
      fock:                   0.02 0.05
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          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:                 0.01 0.02

  End Time: Sat Apr  6 14:16:27 2002

