
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 14:09:38 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      USCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.94235
      Minimum orthogonalization residual = 0.275215
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

  USCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      nuclear repulsion energy =    6.0605491858

      iter     1 energy =  -38.1820699187 delta = 5.64824e-01
      iter     2 energy =  -38.4003011385 delta = 1.24674e-01
      iter     3 energy =  -38.4180544451 delta = 4.28738e-02
      iter     4 energy =  -38.4207818964 delta = 1.77645e-02
      iter     5 energy =  -38.4210039537 delta = 4.15403e-03
      iter     6 energy =  -38.4210309242 delta = 1.17802e-03
      iter     7 energy =  -38.4210325834 delta = 2.78023e-04
      iter     8 energy =  -38.4210326590 delta = 6.34829e-05
      iter     9 energy =  -38.4210326633 delta = 1.34588e-05
      iter    10 energy =  -38.4210326648 delta = 5.94892e-06
      iter    11 energy =  -38.4210326652 delta = 3.49557e-06

      <S^2>exact = 2.000000
      <S^2>      = 2.004930

      total scf energy =  -38.4210326652

      Projecting the guess density.

        The number of electrons in the guess density = 5
        Using symmetric orthogonalization.
        n(SO):            14     2     5     9
        Maximum orthogonalization residual = 4.53967
        Minimum orthogonalization residual = 0.0225907
        The number of electrons in the projected density = 4.99687

      Projecting the guess density.

        The number of electrons in the guess density = 3
        The number of electrons in the projected density = 2.99893

  alpha = [ 3 0 1 1 ]
  beta  = [ 2 0 0 1 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = methods_uks_lsdax
    restart_file  = methods_uks_lsdax.ckpt
    restart       = yes
    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

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  nuclear repulsion energy =    6.0605491858

  Total integration points = 4049
  Integrated electron density error = -0.000032523730
  iter     1 energy =  -38.1812453980 delta = 7.15245e-02
  Total integration points = 4049
  Integrated electron density error = -0.000035513272
  iter     2 energy =  -38.2744875457 delta = 2.08598e-02
  Total integration points = 11317
  Integrated electron density error = -0.000001152952
  iter     3 energy =  -38.2788262570 delta = 4.47670e-03
  Total integration points = 11317
  Integrated electron density error = -0.000001321100
  iter     4 energy =  -38.2793844894 delta = 1.49014e-03
  Total integration points = 24639
  Integrated electron density error = -0.000000373831
  iter     5 energy =  -38.2794785815 delta = 4.86247e-04
  Total integration points = 24639
  Integrated electron density error = -0.000000378692
  iter     6 energy =  -38.2794928581 delta = 1.54636e-04
  Total integration points = 46071
  Integrated electron density error = 0.000000001544
  iter     7 energy =  -38.2794961047 delta = 6.76114e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001422
  iter     8 energy =  -38.2794966345 delta = 2.86052e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001581
  iter     9 energy =  -38.2794967099 delta = 1.19590e-05
  Total integration points = 46071
  Integrated electron density error = 0.000000001623
  iter    10 energy =  -38.2794967195 delta = 4.61355e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000001645
  iter    11 energy =  -38.2794968552 delta = 1.68189e-06
  Total integration points = 46071
  Integrated electron density error = 0.000000001648
  iter    12 energy =  -38.2794968553 delta = 5.83008e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001648
  iter    13 energy =  -38.2794968554 delta = 2.58176e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001648
  iter    14 energy =  -38.2794968554 delta = 1.04548e-07
  Total integration points = 46071
  Integrated electron density error = 0.000000001648
  iter    15 energy =  -38.2794968554 delta = 8.49756e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000001648
  iter    16 energy =  -38.2794968554 delta = 7.20677e-08
  Total integration points = 46071
  Integrated electron density error = 0.000000001648
  iter    17 energy =  -38.2794968554 delta = 1.73311e-08

  <S^2>exact = 2.000000
  <S^2>      = 2.002708

  total scf energy =  -38.2794968554

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

  Initializing ShellExtent
    nshell = 13
    ncell = 54760
    ave nsh/cell = 1.85464
    max nsh/cell = 13
  Total integration points = 46071
  Integrated electron density error = 0.000000001649
  Total Gradient:
       1   C   0.0000000000  -0.0000000000  -0.0318575385
       2   H   0.0000000000  -0.0273797025   0.0159287692
       3   H  -0.0000000000   0.0273797025   0.0159287692

  Value of the MolecularEnergy:  -38.2794968554


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2   -0.0000000000
      3   -0.0318575385
      4    0.0000000000
      5   -0.0273797025
      6    0.0159287692
      7   -0.0000000000
      8    0.0273797025
      9    0.0159287692

  Unrestricted Kohn-Sham (UKS) Parameters:
    Function Parameters:
      value_accuracy    = 5.453443e-09 (1.000000e-08) (computed)
      gradient_accuracy = 5.453443e-07 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      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

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    SCF Parameters:
      maxiter = 100
      density_reset_frequency = 10
      level_shift = 0.250000

    UnrestrictedSCF Parameters:
      charge = 0.0000000000
      nalpha = 5
      nbeta = 3
      alpha = [ 3 0 1 1 ]
      beta  = [ 2 0 0 1 ]

    Functional:
      Object of type SlaterXFunctional
    Integrator:
      RadialAngularIntegrator:
        Pruned fine grid employed
                                CPU  Wall
mpqc:                         12.67 13.66
  calc:                       12.37 13.37
    compute gradient:          2.45  2.78
      nuc rep:                 0.00  0.00
      one electron gradient:   0.03  0.03
      overlap gradient:        0.01  0.01
      two electron gradient:   2.41  2.74
        grad:                  2.41  2.74
          integrate:           1.95  2.26
          two-body:            0.18  0.21
    vector:                    9.92 10.58
      density:                 0.03  0.01
      evals:                   0.05  0.03
      extrap:                  0.04  0.05
      fock:                    9.50 10.18
        integrate:             8.75  9.41
        start thread:          0.19  0.18
        stop thread:           0.00  0.02
  input:                       0.29  0.29
    vector:                    0.11  0.10
      density:                 0.01  0.01
      evals:                   0.00  0.01
      extrap:                  0.02  0.02
      fock:                    0.07  0.06
        start thread:          0.01  0.00
        stop thread:           0.00  0.00

  End Time: Sat Apr  6 14:09:51 2002

