
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.1-beta

  Machine:    x86_64-unknown-linux-gnu
  User:       mlleinin@pulsar
  Start Time: Tue Feb 21 01:11:37 2006

  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/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/6-311gSS.kv.
      Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      nuclear repulsion energy =    9.1571164588

      integral intermediate storage = 16350 bytes
      integral cache = 31983202 bytes
      Beginning iterations.  Basis is STO-3G.
                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            14     2     9     5
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  docc = [ 3 0 1 1 ]
  nbasis = 30

  Molecular formula H2O

  The following keywords in "./clscf_h2okmlyp6311gssc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = ./clscf_h2okmlyp6311gssc2v
    restart_file  = ./clscf_h2okmlyp6311gssc2v.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

  nuclear repulsion energy =    9.1571164588

  integral intermediate storage = 131227 bytes
  integral cache = 31861333 bytes
  Beginning iterations.  Basis is 6-311G**.
                 76100 integrals
  Total integration points = 4009
  Integrated electron density error = -0.000225020539
  iter     1 energy =  -75.9632491684 delta = 9.87876e-02
                 76172 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000009320720
  iter     2 energy =  -76.2958440109 delta = 4.05452e-02
                 76171 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000009329523
  iter     3 energy =  -76.3020574518 delta = 6.66886e-03
                 76172 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000005816119
  iter     4 energy =  -76.3040519678 delta = 2.72567e-03
                 76171 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000005834283
  iter     5 energy =  -76.3042664601 delta = 7.79900e-04
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507889
  iter     6 energy =  -76.3042749250 delta = 2.30628e-04
                 76171 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507836
  iter     7 energy =  -76.3042750911 delta = 2.87286e-05
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507829
  iter     8 energy =  -76.3042750973 delta = 5.55255e-06
                 76171 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507831
  iter     9 energy =  -76.3042750974 delta = 8.02843e-07
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507834
  iter    10 energy =  -76.3042750974 delta = 1.19093e-07
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = 0.000000507834
  iter    11 energy =  -76.3042750974 delta = 1.08301e-08

  HOMO is     1  B2 =  -0.413452
  LUMO is     4  A1 =   0.069912

  total scf energy =  -76.3042750974

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

  Total integration points = 46071
  Integrated electron density error = 0.000000507630
  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0070119543
       2   H   0.0173497152   0.0000000000  -0.0035059772
       3   H  -0.0173497152  -0.0000000000  -0.0035059772

  Value of the MolecularEnergy:  -76.3042750974


  Gradient of the MolecularEnergy:
      1   -0.0091123567
      2    0.0246896971

  Closed Shell Kohn-Sham (CLKS) Parameters:
    Function Parameters:
      value_accuracy    = 6.296136e-10 (1.000000e-08) (computed)
      gradient_accuracy = 6.296136e-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: H2O
      molecule<Molecule>: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

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

    Electronic basis:
      GaussianBasisSet:
        nbasis = 30
        nshell = 13
        nprim  = 24
        name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P)     ne(D) 
        1    O   -0.917749  3.737666  5.172880  0.007203
        2    H    0.458874  0.538181  0.002945
        3    H    0.458874  0.538181  0.002945

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.000000

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

    Functional:
      Standard Density Functional: KMLYP
      Sum of Functionals:
        +0.5570000000000001 Hartree-Fock Exchange
        +0.4430000000000000
          Object of type SlaterXFunctional
        +0.5520000000000000
          Object of type VWN1LCFunctional
        +0.4480000000000000
          Object of type LYPCFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         11.69 11.72
  NAO:                         0.01  0.01
  calc:                       11.62 11.64
    compute gradient:          6.30  6.31
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.00  0.00
      two electron gradient:   6.29  6.30
        grad:                  6.29  6.30
          integrate:           6.16  6.18
          two-body:            0.07  0.07
            contribution:      0.06  0.05
              start thread:    0.06  0.05
              stop thread:     0.00  0.00
            setup:             0.02  0.02
    vector:                    5.32  5.32
      density:                 0.00  0.00
      evals:                   0.02  0.00
      extrap:                  0.00  0.01
      fock:                    5.23  5.25
        accum:                 0.00  0.00
        init pmax:             0.00  0.00
        integrate:             5.11  5.11
        local data:            0.00  0.00
        setup:                 0.01  0.01
        start thread:          0.09  0.09
        stop thread:           0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.01  0.01
  input:                       0.06  0.07
    vector:                    0.01  0.01
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.01  0.01
        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:                 0.00  0.00
        sum:                   0.00  0.00
        symm:                  0.00  0.00

  End Time: Tue Feb 21 01:11:49 2006

