
                    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 06:07:59 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/cc-pvtz.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):             8     0     2     2
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 5 0 1 1 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   25.3653876497

                      4411 integrals
      iter     1 energy =  -75.7984057530 delta = 4.47931e-01
                      4491 integrals
      iter     2 energy =  -75.8545168491 delta = 5.31831e-02
                      4407 integrals
      iter     3 energy =  -75.8559621390 delta = 1.02579e-02
                      4501 integrals
      iter     4 energy =  -75.8559903503 delta = 1.56451e-03
                      4502 integrals
      iter     5 energy =  -75.8559904608 delta = 9.04929e-05
                      4503 integrals
      iter     6 energy =  -75.8559904689 delta = 3.78682e-06

      HOMO is     1  B1 =  -0.366169
      LUMO is     2  B2 =   0.414674

      total scf energy =  -75.8559904689

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(SO):            40     8    20    20
        Maximum orthogonalization residual = 5.23373
        Minimum orthogonalization residual = 0.000106527
        The number of electrons in the projected density = 13.9921

  docc = [ 5 0 1 1 ]
  nbasis = 88

  Molecular formula C2H2

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = symm2_c2h2scfccpvtzc2v
    restart_file  = symm2_c2h2scfccpvtzc2v.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 = 1679842 bytes
  integral cache = 30257502 bytes
  nuclear repulsion energy =   25.3653876497

               7876926 integrals
  iter     1 energy =  -76.7053262006 delta = 4.86466e-02
               7955843 integrals
  iter     2 energy =  -76.8408139283 delta = 1.19230e-02
               7917754 integrals
  iter     3 energy =  -76.8484055049 delta = 2.00513e-03
               8058321 integrals
  iter     4 energy =  -76.8491711494 delta = 5.60824e-04
               7927095 integrals
  iter     5 energy =  -76.8492465013 delta = 2.07568e-04
               8136534 integrals
  iter     6 energy =  -76.8492494561 delta = 5.51955e-05
               8201445 integrals
  iter     7 energy =  -76.8492494645 delta = 1.56969e-06
               7940721 integrals
  iter     8 energy =  -76.8492494653 delta = 8.99335e-07
               7917248 integrals
  iter     9 energy =  -76.8492494654 delta = 2.93574e-07
               8227410 integrals
  iter    10 energy =  -76.8492494654 delta = 2.79231e-08

  HOMO is     1  B2 =  -0.419551
  LUMO is     6  A1 =   0.152609

  total scf energy =  -76.8492494654

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

  Total Gradient:
       1   H   0.0000000000   0.0000000000   0.0131574708
       2   C   0.0000000000   0.0000000000  -0.0651527355
       3   C   0.0000000000   0.0000000000   0.0651527355
       4   H   0.0000000000   0.0000000000  -0.0131574708

  Value of the MolecularEnergy:  -76.8492494654


  Gradient of the MolecularEnergy:
      1   -0.0499236750
      2   -0.0236087335

  Function Parameters:
    value_accuracy    = 4.936691e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.936691e-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 = c2v
      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 = 88
    nshell = 30
    nprim  = 52
    name = "cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    H    0.226071  0.773408  0.000422  0.000099
      2    C   -0.226071  2.995346  3.220138  0.005857  0.004731
      3    C   -0.226071  2.995346  3.220138  0.005857  0.004731
      4    H    0.226071  0.773408  0.000422  0.000099

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

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 5 0 1 1 ]

  The following keywords in "symm2_c2h2scfccpvtzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         43.50 51.57
  NAO:                         0.24  0.23
  calc:                       42.86 50.85
    compute gradient:         17.11 20.82
      nuc rep:                 0.00  0.00
      one electron gradient:   0.38  0.37
      overlap gradient:        0.11  0.12
      two electron gradient:  16.62 20.33
        contribution:         14.78 18.48
          start thread:       14.76 15.35
          stop thread:         0.00  3.12
        setup:                 1.84  1.86
    vector:                   25.75 30.02
      density:                 0.00  0.02
      evals:                   0.07  0.06
      extrap:                  0.03  0.06
      fock:                   25.36 29.59
        accum:                 0.00  0.00
        ao_gmat:              24.76 29.00
          start thread:       24.75 26.06
          stop thread:         0.00  2.93
        init pmax:             0.00  0.00
        local data:            0.01  0.02
        setup:                 0.23  0.24
        sum:                   0.00  0.00
        symm:                  0.29  0.29
  input:                       0.40  0.49
    vector:                    0.05  0.07
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.01  0.01
      fock:                    0.03  0.05
        accum:                 0.00  0.00
        ao_gmat:               0.01  0.03
          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  0.01
        sum:                   0.00  0.00
        symm:                  0.01  0.01

  End Time: Sun Apr  7 06:08:50 2002

