
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.1-beta

  Machine:    x86_64-unknown-linux-gnu
  User:       mlleinin@pulsar
  Start Time: Tue Feb 21 01:12:22 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.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      nuclear repulsion energy =    6.0605491858

      Beginning iterations.  Basis is STO-3G.
                       565 integrals
      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
                       565 integrals
      iter     2 energy =  -38.4083575544 delta = 1.45984e-01
                       565 integrals
      iter     3 energy =  -38.4168336215 delta = 3.56591e-02
                       565 integrals
      iter     4 energy =  -38.4175716540 delta = 1.01929e-02
                       565 integrals
      iter     5 energy =  -38.4176486511 delta = 4.37691e-03
                       565 integrals
      iter     6 energy =  -38.4176552372 delta = 6.66000e-04
                       565 integrals
      iter     7 energy =  -38.4176560606 delta = 2.30956e-04
                       565 integrals
      iter     8 energy =  -38.4176560751 delta = 4.38489e-05
                       565 integrals
      iter     9 energy =  -38.4176560764 delta = 1.13693e-05
                       565 integrals
      iter    10 energy =  -38.4176560765 delta = 3.21030e-06

      HOMO is     1  B1 =   0.003112
      LUMO is     2  B2 =   0.704260

      total scf energy =  -38.4176560765

      Projecting the guess density.

        The number of electrons in the guess density = 8
        Using symmetric orthogonalization.
        n(basis):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 7.9958

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = ./hsosscf_ch2hsoskmlyp6311gssc2v
    restart_file  = ./hsosscf_ch2hsoskmlyp6311gssc2v.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 =    6.0605491858

  Beginning iterations.  Basis is 6-311G**.
                 76050 integrals
  Total integration points = 4009
  Integrated electron density error = -0.000036058446
  iter     1 energy =  -38.9820519986 delta = 7.18094e-02
                 76171 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000001028864
  iter     2 energy =  -39.0570410421 delta = 1.80270e-02
                 76162 integrals
  Total integration points = 11317
  Integrated electron density error = -0.000001029700
  iter     3 energy =  -39.0613931308 delta = 3.73008e-03
                 76172 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000001134462
  iter     4 energy =  -39.0618701538 delta = 1.25038e-03
                 76162 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000001150508
  iter     5 energy =  -39.0619524698 delta = 5.50894e-04
                 76142 integrals
  Total integration points = 24503
  Integrated electron density error = -0.000001154485
  iter     6 energy =  -39.0619574141 delta = 1.51898e-04
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000289
  iter     7 energy =  -39.0619582942 delta = 4.21777e-05
                 76111 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000299
  iter     8 energy =  -39.0619583104 delta = 1.12195e-05
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000279
  iter     9 energy =  -39.0619583113 delta = 2.91216e-06
                 76121 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000280
  iter    10 energy =  -39.0619583113 delta = 9.13857e-07
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000282
  iter    11 energy =  -39.0619583113 delta = 2.81621e-07
                 76157 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000282
  iter    12 energy =  -39.0619583113 delta = 8.29360e-08
                 76172 integrals
  Total integration points = 46071
  Integrated electron density error = -0.000000000282
  iter    13 energy =  -39.0619583113 delta = 1.87160e-08

  HOMO is     1  B1 =  -0.161231
  LUMO is     4  A1 =   0.097994

  total scf energy =  -39.0619583113

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

  Total integration points = 46071
  Integrated electron density error = -0.000000000029
  Total Gradient:
       1   C   0.0000000000   0.0000000000  -0.0665300028
       2   H  -0.0000000000  -0.0114419380   0.0332650014
       3   H   0.0000000000   0.0114419380   0.0332650014

  Value of the MolecularEnergy:  -39.0619583113


  Gradient of the MolecularEnergy:
      1    0.0490428462
      2   -0.0513543505

  Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.520011e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.520011e-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: CH2
      molecule<Molecule>: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8570000000     0.5960000000]
           3     H [   -0.0000000000    -0.8570000000     0.5960000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10402    1    2         C-H
        STRE       s2     1.10402    1    3         C-H
      Bends:
        BEND       b1   101.83746    2    1    3      H-C-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    C   -0.189939  3.316964  2.868030  0.004946
        2    H    0.094970  0.903904  0.001127
        3    H    0.094970  0.903904  0.001127

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

    HSOSSCF Parameters:
      charge = 0.0000000000
      ndocc = 3
      nsocc = 2
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 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:                         16.04 16.96
  NAO:                         0.01  0.01
  calc:                       15.94 16.87
    compute gradient:          6.45  7.36
      nuc rep:                 0.00  0.00
      one electron gradient:   0.01  0.01
      overlap gradient:        0.00  0.00
      two electron gradient:   6.44  7.35
        grad:                  6.44  7.35
          integrate:           6.30  7.21
          two-body:            0.08  0.08
    vector:                    9.49  9.51
      density:                 0.00  0.00
      evals:                   0.01  0.01
      extrap:                  0.01  0.01
      fock:                    9.40  9.41
        integrate:             9.18  9.19
        start thread:          0.10  0.11
        stop thread:           0.00  0.00
  input:                       0.08  0.08
    vector:                    0.02  0.02
      density:                 0.01  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.01  0.01
        start thread:          0.00  0.00
        stop thread:           0.00  0.00

  End Time: Tue Feb 21 01:12:38 2006

