
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n111
  Start Time: Sun Jan  9 18:49:08 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.
  Reading file /home/cljanss/src/SC/lib/basis/6-31PPgS.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):             2     0     0     0     0     1     1     1
      Maximum orthogonalization residual = 1.24278
      Minimum orthogonalization residual = 0.757218
      docc = [ 2 0 0 0 0 1 1 1 ]
      nbasis = 5

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 9867 bytes
      integral cache = 31989893 bytes
      nuclear repulsion energy =    0.0000000000

                       357 integrals
      iter     1 energy = -126.6045249968 delta = 1.19163e+00
                       357 integrals
      iter     2 energy = -126.6045249968 delta = 1.62158e-16

      HOMO is     1 B1u =  -0.543053

      total scf energy = -126.6045249968

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):             7     1     1     1     0     3     3     3
        Maximum orthogonalization residual = 3.69484
        Minimum orthogonalization residual = 0.000985749
        The number of electrons in the projected density = 9.93269

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 19

  Molecular formula Ne

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis1_nescf631ppgsd2h
    restart_file  = basis1_nescf631ppgsd2h.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 = 105967 bytes
  integral cache = 31890993 bytes
  nuclear repulsion energy =    0.0000000000

                 27187 integrals
  iter     1 energy = -128.2363939551 delta = 2.52066e-01
                 27187 integrals
  iter     2 energy = -128.4469431385 delta = 1.01410e-01
                 27187 integrals
  iter     3 energy = -128.4751477898 delta = 2.18409e-02
                 27187 integrals
  iter     4 energy = -128.4837706165 delta = 7.78698e-03
                 27187 integrals
  iter     5 energy = -128.4839099265 delta = 9.09551e-04
                 27187 integrals
  iter     6 energy = -128.4839105917 delta = 8.65667e-05
                 27187 integrals
  iter     7 energy = -128.4839105921 delta = 1.81159e-06
                 27187 integrals
  iter     8 energy = -128.4839105921 delta = 2.18711e-07
                 27187 integrals
  iter     9 energy = -128.4839105921 delta = 1.72371e-08

  HOMO is     1 B3u =  -0.853763
  LUMO is     3  Ag =   0.291872

  total scf energy = -128.4839105921

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

  Total Gradient:
       1  Ne   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -128.4839105921


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 3.292946e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.292946e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ne
    molecule<Molecule>: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ne [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       19.99244

  GaussianBasisSet:
    nbasis = 19
    nshell = 5
    nprim  = 12
    name = "6-31++G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Ne   -0.000000  4.000000  6.000000 -0.000000

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

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 2 0 0 0 0 1 1 1 ]

  The following keywords in "basis1_nescf631ppgsd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.20 0.22
  NAO:                        0.01 0.01
  calc:                       0.12 0.12
    compute gradient:         0.02 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.10 0.10
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.07 0.01
      fock:                   0.03 0.07
        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:                0.01 0.02
        sum:                  0.00 0.00
        symm:                 0.02 0.03
  input:                      0.07 0.09
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.00 0.00
      fock:                   0.00 0.00
        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: Sun Jan  9 18:49:08 2005

