
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n119
  Start Time: Sun Jan  9 18:48:05 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 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/6-311gSS.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):             4     0     0     0     0     3     2     2
      Maximum orthogonalization residual = 1.70766
      Minimum orthogonalization residual = 0.337786
      docc = [ 3 0 0 0 0 2 1 1 ]
      nbasis = 11

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 20487 bytes
      integral cache = 31978457 bytes
      nuclear repulsion energy =    7.9538911660

                      2795 integrals
      iter     1 energy = -197.9007796220 delta = 6.05043e-01
                      2777 integrals
      iter     2 energy = -198.2085991124 delta = 1.57483e-01
                      2797 integrals
      iter     3 energy = -198.2133177411 delta = 1.53374e-02
                      2793 integrals
      iter     4 energy = -198.2134185777 delta = 2.73008e-03
                      2797 integrals
      iter     5 energy = -198.2134202110 delta = 3.34078e-04
                      2789 integrals
      iter     6 energy = -198.2134202460 delta = 5.68044e-05
                      2797 integrals
      iter     7 energy = -198.2134202425 delta = 6.96114e-06

      HOMO is     2 B1u =  -0.252279
      LUMO is     4  Ag =   0.459164

      total scf energy = -198.2134202425

      Projecting the guess density.

        The number of electrons in the guess density = 14
        Using symmetric orthogonalization.
        n(basis):            12     1     2     2     0     9     6     6
        Maximum orthogonalization residual = 4.07074
        Minimum orthogonalization residual = 0.0177271
        The number of electrons in the projected density = 13.9669

  docc = [ 3 0 0 0 0 2 1 1 ]
  nbasis = 38

  Molecular formula H2Mg

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis2_mgh2scf6311gssd2h
    restart_file  = basis2_mgh2scf6311gssd2h.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 = 149506 bytes
  integral cache = 31838638 bytes
  nuclear repulsion energy =    7.9538911660

                164579 integrals
  iter     1 energy = -200.4540392303 delta = 1.12587e-01
                178130 integrals
  iter     2 energy = -200.7205797907 delta = 2.86801e-02
                172449 integrals
  iter     3 energy = -200.7273718131 delta = 6.90694e-03
                184893 integrals
  iter     4 energy = -200.7277497296 delta = 1.60349e-03
                176850 integrals
  iter     5 energy = -200.7277861653 delta = 6.26069e-04
                186884 integrals
  iter     6 energy = -200.7277874472 delta = 1.30479e-04
                188268 integrals
  iter     7 energy = -200.7277874649 delta = 1.29571e-05
                174048 integrals
  iter     8 energy = -200.7277874652 delta = 1.58079e-06
                188879 integrals
  iter     9 energy = -200.7277874653 delta = 2.26892e-07
                167936 integrals
  iter    10 energy = -200.7277874653 delta = 2.27681e-08

  HOMO is     2 B1u =  -0.375103
  LUMO is     2 B2u =   0.041677

  total scf energy = -200.7277874653

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

  Total Gradient:
       1  Mg   0.0000000000   0.0000000000  -0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0178782536
       3   H   0.0000000000   0.0000000000   0.0178782536
Value of the MolecularEnergy: -200.7277874653


  Gradient of the MolecularEnergy:
      1   -0.0252836686

  Function Parameters:
    value_accuracy    = 4.781607e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.781607e-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: H2Mg
    molecule<Molecule>: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Mg [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.6300000000]
         3     H [    0.0000000000     0.0000000000    -1.6300000000]
      }
    )
    Atomic Masses:
       23.98504    1.00783    1.00783

    Bonds:
      STRE       s1     1.63000    1    2         Mg-H
      STRE       s2     1.63000    1    3         Mg-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Mg-H
      LINOP      b2     0.00000    2    1    3      H-Mg-H

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

  GaussianBasisSet:
    nbasis = 38
    nshell = 20
    nprim  = 35
    name = "6-311G**"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Mg    1.435825  4.515247  6.046981  0.001947
      2    H   -0.717912  1.712966  0.004947
      3    H   -0.717912  1.712966  0.004947

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

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 7
    docc = [ 3 0 0 0 0 2 1 1 ]

  The following keywords in "basis2_mgh2scf6311gssd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.83 0.83
  NAO:                        0.05 0.04
  calc:                       0.64 0.65
    compute gradient:         0.19 0.19
      nuc rep:                0.00 0.00
      one electron gradient:  0.02 0.02
      overlap gradient:       0.01 0.01
      two electron gradient:  0.16 0.16
        contribution:         0.13 0.13
          start thread:       0.13 0.13
          stop thread:        0.00 0.00
        setup:                0.03 0.03
    vector:                   0.45 0.45
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.00 0.01
      fock:                   0.41 0.41
        accum:                0.00 0.00
        ao_gmat:              0.27 0.28
          start thread:       0.27 0.28
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.07 0.05
        sum:                  0.00 0.00
        symm:                 0.07 0.06
  input:                      0.14 0.14
    vector:                   0.05 0.04
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.01
      fock:                   0.03 0.03
        accum:                0.00 0.00
        ao_gmat:              0.00 0.01
          start thread:       0.00 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.03 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:48:06 2005

