
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n94
  Start Time: Sun Jan  9 18:47:44 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/aug-cc-pv5z.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):             3     0     0     0     0     2     2     2
      Maximum orthogonalization residual = 1.42798
      Minimum orthogonalization residual = 0.585393
      docc = [ 3 0 0 0 0 2 2 2 ]
      nbasis = 9

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 12398 bytes
      integral cache = 31986882 bytes
      nuclear repulsion energy =    0.0000000000

                      2025 integrals
      iter     1 energy = -521.2228808490 delta = 9.96897e-01
                      2025 integrals
      iter     2 energy = -521.2228808490 delta = 3.54601e-16

      HOMO is     2 B2u =  -0.495941

      total scf energy = -521.2228808490

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            27    11    11    11     8    21    21    21
        Maximum orthogonalization residual = 4.40263
        Minimum orthogonalization residual = 4.60185e-05
        The number of electrons in the projected density = 17.9949

  docc = [ 3 0 0 0 0 2 2 2 ]
  nbasis = 131

  Molecular formula Ar

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis2_arscfaugccpv5zd2h
    restart_file  = basis2_arscfaugccpv5zd2h.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 = 14558431 bytes
  integral cache = 17303233 bytes
  nuclear repulsion energy =    0.0000000000

               5815598 integrals
  iter     1 energy = -525.7411017623 delta = 1.11703e+00
               5818865 integrals
  iter     2 energy = -526.8082089475 delta = 1.10054e+00
               5818865 integrals
  iter     3 energy = -526.8170082479 delta = 2.94455e-03
               5843354 integrals
  iter     4 energy = -526.8173209160 delta = 1.15654e-03
               5843354 integrals
  iter     5 energy = -526.8173458398 delta = 1.17746e-04
               5843354 integrals
  iter     6 energy = -526.8173472853 delta = 4.13880e-05
               5843354 integrals
  iter     7 energy = -526.8173473012 delta = 5.09120e-06
               5843354 integrals
  iter     8 energy = -526.8173473015 delta = 5.19846e-07
               5860434 integrals
  iter     9 energy = -526.8173473015 delta = 6.71057e-08

  HOMO is     2 B3u =  -0.591031
  LUMO is     3 B1u =   0.098253

  total scf energy = -526.8173473015

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

  Total Gradient:
       1  Ar   0.0000000000   0.0000000000   0.0000000000
Value of the MolecularEnergy: -526.8173473015


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2    0.0000000000
      3    0.0000000000

  Function Parameters:
    value_accuracy    = 4.203167e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.203167e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecule:
    Molecular formula: Ar
    molecule<Molecule>: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Ar [    0.0000000000     0.0000000000     0.0000000000]
      }
    )
    Atomic Masses:
       39.96238

  GaussianBasisSet:
    nbasis = 131
    nshell = 26
    nprim  = 48
    name = "aug-cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1   Ar    0.000000  6.000000  12.000000  0.000000  0.000000  0.000000  0.000000

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

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 3 0 0 0 0 2 2 2 ]

  The following keywords in "basis2_arscfaugccpv5zd2h.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity
    mpqc:mole:coor
    mpqc:coor

                                CPU  Wall
mpqc:                         48.68 48.70
  NAO:                         1.14  1.14
  calc:                       45.57 45.57
    compute gradient:          7.43  7.43
      nuc rep:                 0.00  0.00
      one electron gradient:   0.51  0.50
      overlap gradient:        0.50  0.50
      two electron gradient:   6.42  6.42
        contribution:          0.04  0.04
          start thread:        0.03  0.03
          stop thread:         0.00  0.00
        setup:                 6.38  6.38
    vector:                   38.14 38.14
      density:                 0.02  0.01
      evals:                   0.01  0.02
      extrap:                  0.01  0.02
      fock:                   37.31 37.30
        accum:                 0.00  0.00
        ao_gmat:              28.69 28.67
          start thread:       28.68 28.67
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.03  0.05
        setup:                 4.02  4.01
        sum:                   0.00  0.00
        symm:                  4.06  4.06
  input:                       1.97  2.00
    vector:                    0.01  0.01
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.01  0.01
        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:                  0.01  0.00

  End Time: Sun Jan  9 18:48:33 2005

