
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n86
  Start Time: Sun Jan  9 18:51:07 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.

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 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):             6     0     2     2
      Maximum orthogonalization residual = 1.63374
      Minimum orthogonalization residual = 0.422459
      docc = [ 4 0 1 1 ]
      nbasis = 10

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 15938 bytes
      integral cache = 31983182 bytes
      nuclear repulsion energy =    3.0409308009

                      2661 integrals
      iter     1 energy = -159.7718793520 delta = 5.87414e-01
                      2653 integrals
      iter     2 energy = -160.2877774131 delta = 1.80576e-01
                      2662 integrals
      iter     3 energy = -160.2984296839 delta = 2.68850e-02
                      2661 integrals
      iter     4 energy = -160.2992396411 delta = 8.42385e-03
                      2662 integrals
      iter     5 energy = -160.2993024956 delta = 2.41746e-03
                      2661 integrals
      iter     6 energy = -160.2993056007 delta = 7.04549e-04
                      2662 integrals
      iter     7 energy = -160.2993055752 delta = 1.64763e-05
                      2662 integrals
      iter     8 energy = -160.2993055752 delta = 1.55395e-06

      HOMO is     4  A1 =  -0.079352
      LUMO is     5  A1 =   0.442979

      total scf energy = -160.2993055752

      Projecting the guess density.

        The number of electrons in the guess density = 12
        Using symmetric orthogonalization.
        n(basis):            12     1     4     4
        Maximum orthogonalization residual = 3.84404
        Minimum orthogonalization residual = 0.00959927
        The number of electrons in the projected density = 11.9124

  docc = [ 4 0 1 1 ]
  nbasis = 21

  Molecular formula HNa

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = dft_nahhfs631gsc2v
    restart_file  = dft_nahhfs631gsc2v.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 = 122628 bytes
  integral cache = 31873676 bytes
  nuclear repulsion energy =    3.0409308009

                 37161 integrals
  Total integration points = 4340
  Integrated electron density error = -0.004204221196
  iter     1 energy = -160.9245427239 delta = 3.06176e-01
                 37238 integrals
  Total integration points = 11040
  Integrated electron density error = 0.000019378198
  iter     2 energy = -160.6515960750 delta = 8.76419e-02
                 37186 integrals
  Total integration points = 11040
  Integrated electron density error = 0.000167578679
  iter     3 energy = -160.9769766471 delta = 9.05222e-02
                 37114 integrals
  Total integration points = 11040
  Integrated electron density error = 0.000151757202
  iter     4 energy = -161.0252054854 delta = 1.03079e-02
                 37178 integrals
  Total integration points = 11040
  Integrated electron density error = 0.000127664960
  iter     5 energy = -161.0999174859 delta = 2.77021e-02
                 37153 integrals
  Total integration points = 11040
  Integrated electron density error = 0.000117845930
  iter     6 energy = -161.1089079879 delta = 1.35298e-02
                 37256 integrals
  Total integration points = 23070
  Integrated electron density error = -0.000036145764
  iter     7 energy = -161.1088937081 delta = 3.16637e-03
                 37154 integrals
  Total integration points = 23070
  Integrated electron density error = -0.000035188843
  iter     8 energy = -161.1090577345 delta = 1.77674e-03
                 37257 integrals
  Total integration points = 40636
  Integrated electron density error = 0.000021722837
  iter     9 energy = -161.1090759038 delta = 2.79098e-04
                 37257 integrals
  Total integration points = 40636
  Integrated electron density error = 0.000021716600
  iter    10 energy = -161.1090759313 delta = 1.83716e-05
                 37177 integrals
  Total integration points = 40636
  Integrated electron density error = 0.000021716910
  iter    11 energy = -161.1090759318 delta = 4.02405e-06
                 37257 integrals
  Total integration points = 40636
  Integrated electron density error = 0.000021717193
  iter    12 energy = -161.1090759319 delta = 8.89590e-07
                 37257 integrals
  Total integration points = 40636
  Integrated electron density error = 0.000021717215
  iter    13 energy = -161.1090759319 delta = 5.40356e-08
                 37173 integrals
  Total integration points = 40636
  Integrated electron density error = 0.000021717209
  iter    14 energy = -161.1090759319 delta = 1.82283e-08

  HOMO is     4  A1 =  -0.126776
  LUMO is     5  A1 =  -0.046080

  total scf energy = -161.1090759319

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

  Total integration points = 40636
  Integrated electron density error = 0.000021714206
  Total Gradient:
       1  Na  -0.0000000000  -0.0000000000  -0.0007658163
       2   H   0.0000000000   0.0000000000   0.0007658163
Value of the MolecularEnergy: -161.1090759319


  Gradient of the MolecularEnergy:
      1   -0.0007658163

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 9.755149e-10 (1.000000e-08) (computed)
      gradient_accuracy = 9.755149e-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: HNa
      molecule<Molecule>: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1    Na [    0.0000000000     0.0000000000     0.9571000000]
           2     H [    0.0000000000     0.0000000000    -0.9571000000]
        }
      )
      Atomic Masses:
         22.98977    1.00783

      Bonds:
        STRE       s1     1.91420    1    2         Na-H

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

    GaussianBasisSet:
      nbasis = 21
      nshell = 7
      nprim  = 21
      name = "6-31G*"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1   Na    0.429094  4.554918  6.015524  0.000465
        2    H   -0.429094  1.429094

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

    CLSCF Parameters:
      charge = 0.0000000000
      ndocc = 6
      docc = [ 4 0 1 1 ]

    Functional:
      Standard Density Functional: HFS
      Sum of Functionals:
        +1.0000000000000000
          Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
  The following keywords in "dft_nahhfs631gsc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         3.44 3.44
  NAO:                        0.01 0.01
  calc:                       3.33 3.32
    compute gradient:         0.86 0.87
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.85 0.86
        grad:                 0.85 0.86
          integrate:          0.39 0.39
          two-body:           0.07 0.08
            contribution:     0.02 0.02
              start thread:   0.02 0.02
              stop thread:    0.00 0.00
            setup:            0.05 0.05
    vector:                   2.46 2.46
      density:                0.01 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.02
      fock:                   2.03 2.02
        accum:                0.00 0.00
        init pmax:            0.00 0.00
        integrate:            1.80 1.82
        local data:           0.00 0.00
        setup:                0.01 0.02
        start thread:         0.13 0.13
        stop thread:          0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.04 0.02
  input:                      0.10 0.10
    vector:                   0.03 0.03
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.02 0.02
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          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 Jan  9 18:51:11 2005

