
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.1-beta

  Machine:    x86_64-unknown-linux-gnu
  User:       mlleinin@pulsar
  Start Time: Tue Feb 21 01:17:50 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.
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  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/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.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             1     0     0     0     0     1     0     0
      Maximum orthogonalization residual = 1
      Minimum orthogonalization residual = 1
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      nuclear repulsion energy =    0.0264588624

      Beginning iterations.  Basis is STO-3G.
                         2 integrals
      iter     1 energy =   -0.9331636991 delta = 8.16497e-01

      <S^2>exact = 2.000000
      <S^2>      = 2.000000

      total scf energy =   -0.9331636991

      Projecting the guess density.

        The number of electrons in the guess density = 2
        Using symmetric orthogonalization.
        n(basis):             4     0     1     1     0     4     1     1
        Maximum orthogonalization residual = 2.26144
        Minimum orthogonalization residual = 0.109211
        The number of electrons in the projected density = 1.99895

      Projecting the guess density.

        The number of electrons in the guess density = 0
        The number of electrons in the projected density = 0

  alpha = [ 1 0 0 0 0 1 0 0 ]
  beta  = [ 0 0 0 0 0 0 0 0 ]

  Molecular formula H2

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = ./uscf_dh2ukmlyp6311gssd2h
    restart_file  = ./uscf_dh2ukmlyp6311gssd2h.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 =    0.0264588624

  Beginning iterations.  Basis is 6-311G**.
                   312 integrals
  Total integration points = 2646
  Integrated electron density error = -0.000003912326
  iter     1 energy =   -0.9426117925 delta = 6.84658e-02
                   312 integrals
  Total integration points = 2646
  Integrated electron density error = -0.000006728287
  iter     2 energy =   -0.9965622041 delta = 1.93989e-02
                   312 integrals
  Total integration points = 2646
  Integrated electron density error = -0.000008478063
  iter     3 energy =   -1.0034239343 delta = 1.06520e-02
                   312 integrals
  Total integration points = 7430
  Integrated electron density error = -0.000000453102
  iter     4 energy =   -1.0045421832 delta = 6.28578e-03
                   312 integrals
  Total integration points = 7430
  Integrated electron density error = -0.000000454439
  iter     5 energy =   -1.0046499353 delta = 2.21926e-03
                   312 integrals
  Total integration points = 16026
  Integrated electron density error = 0.000001901648
  iter     6 energy =   -1.0046575752 delta = 6.01331e-04
                   312 integrals
  Total integration points = 16026
  Integrated electron density error = 0.000001912912
  iter     7 energy =   -1.0046581080 delta = 1.60459e-04
                   312 integrals
  Total integration points = 30362
  Integrated electron density error = -0.000000395519
  iter     8 energy =   -1.0046580679 delta = 4.25686e-05
                   312 integrals
  Total integration points = 30362
  Integrated electron density error = -0.000000395134
  iter     9 energy =   -1.0046580706 delta = 1.12674e-05
                   312 integrals
  Total integration points = 30362
  Integrated electron density error = -0.000000395045
  iter    10 energy =   -1.0046580707 delta = 2.97205e-06
                   312 integrals
  Total integration points = 30362
  Integrated electron density error = -0.000000395049
  iter    11 energy =   -1.0046580707 delta = 7.58420e-07
                   312 integrals
  Total integration points = 30362
  Integrated electron density error = -0.000000395049
  iter    12 energy =   -1.0046580707 delta = 2.01833e-07
                   312 integrals
  Total integration points = 30362
  Integrated electron density error = -0.000000395048
  iter    13 energy =   -1.0046580707 delta = 5.36241e-08
                   312 integrals
  Total integration points = 30362
  Integrated electron density error = -0.000000395048
  iter    14 energy =   -1.0046580707 delta = 1.41861e-08

  <S^2>exact = 2.000000
  <S^2>      = 2.000000

  total scf energy =   -1.0046580707

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

  Total integration points = 30362
  Integrated electron density error = -0.000000396178
  Total Gradient:
       1   H  -0.0000000000  -0.0000000000  -0.0000000047
       2   H   0.0000000000   0.0000000000   0.0000000047

  Value of the MolecularEnergy:   -1.0046580707


  Gradient of the MolecularEnergy:
      1   -0.0000000047

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 3.747756e-09 (1.000000e-08) (computed)
      gradient_accuracy = 3.747756e-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: H2
      molecule<Molecule>: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000    10.0000000000]
           2     H [    0.0000000000     0.0000000000   -10.0000000000]
        }
      )
      Atomic Masses:
          1.00783    1.00783

      Bonds:
        STRE       s1    19.99999    1    2         H-H

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

    Electronic basis:
      GaussianBasisSet:
        nbasis = 12
        nshell = 8
        nprim  = 12
        name = "6-311G**"
    Natural Population Analysis:
       n   atom    charge     ne(S)     ne(P) 
        1    H    0.000000  1.000000  0.000000
        2    H    0.000000  1.000000  0.000000

    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 2
      nbeta = 0
      alpha = [ 1 0 0 0 0 1 0 0 ]
      beta  = [ 0 0 0 0 0 0 0 0 ]

    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:                         1.61 1.62
  NAO:                        0.01 0.00
  calc:                       1.55 1.56
    compute gradient:         0.22 0.22
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.22 0.22
        grad:                 0.22 0.22
          integrate:          0.17 0.17
          two-body:           0.00 0.00
    vector:                   1.32 1.33
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.00 0.01
      fock:                   1.24 1.25
        integrate:            1.16 1.17
        start thread:         0.00 0.00
        stop thread:          0.00 0.00
  input:                      0.05 0.05
    vector:                   0.00 0.00
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        start thread:         0.00 0.00
        stop thread:          0.00 0.00

  End Time: Tue Feb 21 01:17:52 2006

