
                    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 15:02:51 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 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-pvqz.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

  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

                      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 B3u =  -0.366169
      LUMO is     1 B2g =   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):            35    10    20    20    10    35    20    20
        Maximum orthogonalization residual = 6.44946
        Minimum orthogonalization residual = 1.27938e-05
        The number of electrons in the projected density = 13.9964

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 170

  Molecular formula C2H2

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = symm2_c2h2nsscfccpvqzauto
    restart_file  = symm2_c2h2nsscfccpvqzauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

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

  integral intermediate storage = 7338848 bytes
  integral cache = 24428592 bytes
  nuclear repulsion energy =   25.3653876497

              49910481 integrals
  iter     1 energy =  -76.6772200283 delta = 2.68540e-02
              50920230 integrals
  iter     2 energy =  -76.8458170926 delta = 1.24676e-02
              51968400 integrals
  iter     3 energy =  -76.8534127424 delta = 1.18510e-03
              50388432 integrals
  iter     4 energy =  -76.8543319543 delta = 3.61475e-04
              49880381 integrals
  iter     5 energy =  -76.8544465203 delta = 1.51089e-04
              53315853 integrals
  iter     6 energy =  -76.8544493458 delta = 2.21340e-05
              50630806 integrals
  iter     7 energy =  -76.8544496807 delta = 8.72243e-06

  HOMO is     1 B2u =  -0.420424
  LUMO is     3 B1u =   0.131410

  total scf energy =  -76.8544496807

  Value of the MolecularEnergy:  -76.8544496807

  Function Parameters:
    value_accuracy    = 6.247545e-07 (1.000000e-06) (computed)
    gradient_accuracy = 0.000000e+00 (1.000000e-06)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1
      scale_bends = 1
      scale_tors = 1
      scale_outs = 1
      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
      symmetry_frame = [
        [ -0.4082482904638630  0.7071067811865475  0.5773502691896257]
        [ -0.4082482904638630 -0.7071067811865475  0.5773502691896257]
        [  0.8164965809277260 -0.0000000000000000  0.5773502691896257]]
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.9526279442     0.9526279442     0.9526279442]
         2     C [    0.3348631561     0.3348631561     0.3348631561]
         3     C [   -0.3348631561    -0.3348631561    -0.3348631561]
         4     H [   -0.9526279442    -0.9526279442    -0.9526279442]
      }
    )
    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 = 170
    nshell = 48
    nprim  = 72
    name = "cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    H    0.230644  0.767879  0.001283  0.000165  0.000029
      2    C   -0.230644  2.991108  3.227912  0.006697  0.004752  0.000175
      3    C   -0.230644  2.991108  3.227912  0.006697  0.004752  0.000175
      4    H    0.230644  0.767879  0.001283  0.000165  0.000029

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

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

  The following keywords in "symm2_c2h2nsscfccpvqzauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                            CPU   Wall
mpqc:                    178.20 178.41
  NAO:                     1.25   1.25
  calc:                  175.82 176.02
    vector:              175.81 176.02
      density:             0.00   0.02
      evals:               0.08   0.07
      extrap:              0.05   0.06
      fock:              174.51 174.71
        accum:             0.00   0.00
        ao_gmat:         171.60 171.80
          start thread:  171.58 171.79
          stop thread:     0.00   0.00
        init pmax:         0.00   0.01
        local data:        0.05   0.05
        setup:             1.28   1.28
        sum:               0.00   0.00
        symm:              1.44   1.44
  input:                   1.13   1.13
    vector:                0.08   0.08
      density:             0.00   0.00
      evals:               0.00   0.01
      extrap:              0.00   0.01
      fock:                0.07   0.05
        accum:             0.00   0.00
        ao_gmat:           0.02   0.01
          start thread:    0.02   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:              0.05   0.02

  End Time: Sat Apr  6 15:05:49 2002

