
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n100
  Start Time: Sun Jan  9 18:51:24 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Molecule: setting point group to c2v

  IntCoorGen: generated 10 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 9 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             5     0     2     2
      Maximum orthogonalization residual = 2.32794
      Minimum orthogonalization residual = 0.217163
      docc = [ 3 0 1 1 ]
      nbasis = 9

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 26045 bytes
      integral cache = 31973235 bytes
      nuclear repulsion energy =   13.5140274423

                       873 integrals
      iter     1 energy =  -39.4986632687 delta = 4.71689e-01
                       873 integrals
      iter     2 energy =  -39.7173402687 delta = 1.71526e-01
                       873 integrals
      iter     3 energy =  -39.7263608927 delta = 3.16112e-02
                       873 integrals
      iter     4 energy =  -39.7268589545 delta = 8.43595e-03
                       873 integrals
      iter     5 energy =  -39.7268622632 delta = 7.52610e-04
                       873 integrals
      iter     6 energy =  -39.7268622636 delta = 9.19855e-06

      HOMO is     1  B1 =  -0.520237
      LUMO is     2  B1 =   0.718642

      total scf energy =  -39.7268622636

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            12     1     5     5
        Maximum orthogonalization residual = 5.64105
        Minimum orthogonalization residual = 0.0174083
        The number of electrons in the projected density = 9.9921

  docc = [ 3 0 1 1 ]
  nbasis = 23

  Molecular formula CH4

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = dft_ch4hfsultrafine631gsauto
    restart_file  = dft_ch4hfsultrafine631gsauto.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 = 138846 bytes
  integral cache = 31856738 bytes
  nuclear repulsion energy =   13.5140274423

                 28253 integrals
  Total integration points = 6735
  Integrated electron density error = -0.000853962378
  iter     1 energy =  -39.4575799221 delta = 1.51543e-01
                 28253 integrals
  Total integration points = 18747
  Integrated electron density error = 0.000072398747
  iter     2 energy =  -39.5037944090 delta = 2.38373e-02
                 28253 integrals
  Total integration points = 18747
  Integrated electron density error = 0.000069906251
  iter     3 energy =  -39.5043131443 delta = 2.59062e-03
                 28253 integrals
  Total integration points = 40801
  Integrated electron density error = 0.000000382258
  iter     4 energy =  -39.5042943578 delta = 1.20740e-03
                 28253 integrals
  Total integration points = 40801
  Integrated electron density error = 0.000000395218
  iter     5 energy =  -39.5043492762 delta = 6.01815e-04
                 28253 integrals
  Total integration points = 198911
  Integrated electron density error = 0.000000016459
  iter     6 energy =  -39.5043515502 delta = 2.67383e-05
                 28253 integrals
  Total integration points = 508095
  Integrated electron density error = 0.000000000547
  iter     7 energy =  -39.5043515461 delta = 8.62424e-07
                 28253 integrals
  Total integration points = 508095
  Integrated electron density error = 0.000000000548
  iter     8 energy =  -39.5043515461 delta = 1.00646e-07

  HOMO is     1  B1 =  -0.291771
  LUMO is     4  A1 =   0.132924

  total scf energy =  -39.5043515461

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

  Total integration points = 508095
  Integrated electron density error = 0.000000001022
  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0000000001
       2   H  -0.0000000000   0.0185353656   0.0131045983
       3   H  -0.0000000000  -0.0185353656   0.0131045983
       4   H   0.0185353656  -0.0000000000  -0.0131045983
       5   H  -0.0185353656   0.0000000000  -0.0131045983
Value of the MolecularEnergy:  -39.5043515461


  Gradient of the MolecularEnergy:
      1   -0.0454000120

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 4.449659e-09 (1.000000e-08) (computed)
      gradient_accuracy = 4.449659e-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: CH4
      molecule<Molecule>: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000     0.0000000000]
           2     H [    0.0000000000    -0.8847967232    -0.6256580847]
           3     H [    0.0000000000     0.8847967232    -0.6256580847]
           4     H [   -0.8847967232     0.0000000000     0.6256580847]
           5     H [    0.8847967232     0.0000000000     0.6256580847]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783    1.00783    1.00783

      Bonds:
        STRE       s1     1.08366    1    2         C-H
        STRE       s2     1.08366    1    3         C-H
        STRE       s3     1.08366    1    4         C-H
        STRE       s4     1.08366    1    5         C-H
      Bends:
        BEND       b1   109.47016    2    1    3      H-C-H
        BEND       b2   109.47175    2    1    4      H-C-H
        BEND       b3   109.47175    3    1    4      H-C-H
        BEND       b4   109.47175    2    1    5      H-C-H
        BEND       b5   109.47175    3    1    5      H-C-H
        BEND       b6   109.47016    4    1    5      H-C-H

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

    GaussianBasisSet:
      nbasis = 23
      nshell = 12
      nprim  = 27
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    C   -1.012154  3.168916  3.840233  0.003005
        2    H    0.253039  0.746961
        3    H    0.253039  0.746961
        4    H    0.253039  0.746961
        5    H    0.253039  0.746961

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

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 5
      docc = [ 3 0 1 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned ultrafine grid employed
  The following keywords in "dft_ch4hfsultrafine631gsauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         28.45 28.44
  NAO:                         0.01  0.02
  calc:                       28.32 28.32
    compute gradient:         16.36 16.36
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.01  0.00
      two electron gradient:  16.34 16.34
        grad:                 16.34 16.34
          integrate:          16.17 16.18
          two-body:            0.05  0.05
            contribution:      0.04  0.04
              start thread:    0.04  0.04
              stop thread:     0.00  0.00
            setup:             0.01  0.02
    vector:                   11.96 11.96
      density:                 0.00  0.00
      evals:                   0.01  0.00
      extrap:                  0.01  0.01
      fock:                   11.83 11.83
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:            11.75 11.75
        local data:            0.00  0.00
        setup:                 0.00  0.01
        start thread:          0.04  0.03
        stop thread:           0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.00  0.01
  input:                       0.11  0.10
    vector:                    0.02  0.02
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.01  0.00
      fock:                    0.01  0.01
        accum:                 0.00  0.00
        ao_gmat:               0.01  0.00
          start thread:        0.01  0.00
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.00  0.00
        setup:                 0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.00  0.00

  End Time: Sun Jan  9 18:51:52 2005

