
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n97
  Start Time: Sun Jan  9 18:47:12 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/sto-3g.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

  Using symmetric orthogonalization.
  n(basis):             2     0     0     0     0     1     1     1
  Maximum orthogonalization residual = 1.24278
  Minimum orthogonalization residual = 0.757218
  Using guess wavefunction as starting vector

      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

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 5

  Molecular formula Ne

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis1_nescfsto3gd2h
    restart_file  = basis1_nescfsto3gd2h.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 = 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 = 0.00000e+00

  HOMO is     1 B1u =  -0.543053

  total scf energy = -126.6045249968

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

  Total Gradient:
       1  Ne   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -126.6045249968


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 0.000000e+00 (1.000000e-08) (computed)
    gradient_accuracy = 0.000000e+00 (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 = 5
    nshell = 2
    nprim  = 6
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Ne   -0.000000  4.000000  6.000000

  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_nescfsto3gd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                               CPU Wall
mpqc:                         0.08 0.10
  NAO:                        0.01 0.00
  calc:                       0.02 0.02
    compute gradient:         0.00 0.01
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.00 0.00
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.00 0.00
    vector:                   0.01 0.01
      density:                0.00 0.00
      evals:                  0.01 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
  input:                      0.05 0.07
    vector:                   0.00 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 18:47:12 2005

