
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n94
  Start Time: Sun Jan  9 18:48:51 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 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-4-aug.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):             9     3
      Maximum orthogonalization residual = 1.97637
      Minimum orthogonalization residual = 0.273929
      docc = [ 7 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 26045 bytes
      integral cache = 31972707 bytes
      nuclear repulsion energy =   18.1371373021

                      3634 integrals
      iter     1 energy = -338.3388187808 delta = 6.57476e-01
                      3622 integrals
      iter     2 energy = -338.6241201908 delta = 1.66433e-01
                      3634 integrals
      iter     3 energy = -338.6296004108 delta = 2.56912e-02
                      3634 integrals
      iter     4 energy = -338.6301007379 delta = 1.05465e-02
                      3634 integrals
      iter     5 energy = -338.6301095294 delta = 1.34679e-03
                      3632 integrals
      iter     6 energy = -338.6301096873 delta = 1.87478e-04
                      3634 integrals
      iter     7 energy = -338.6301097181 delta = 3.97256e-06

      HOMO is     7  A' =  -0.273200
      LUMO is     3  A" =   0.524454

      total scf energy = -338.6301097181

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):           230   175
        Maximum orthogonalization residual = 12.2761
        Minimum orthogonalization residual = 1.11783e-06
        The number of electrons in the projected density = 17.9792

  docc = [ 7 2 ]
  nbasis = 405

  Molecular formula H3P

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis2_ph3scfpc4augcs
    restart_file  = basis2_ph3scfpc4augcs.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 = 13814428 bytes
  integral cache = 16870132 bytes
  nuclear repulsion energy =   18.1371373021

            1787966759 integrals
  iter     1 energy = -342.2192046628 delta = 2.35400e-02
            1803374432 integrals
  iter     2 energy = -342.4750733503 delta = 1.35260e-02
            1832362191 integrals
  iter     3 energy = -342.4851716858 delta = 8.33132e-04
            1799760735 integrals
  iter     4 energy = -342.4860318660 delta = 2.03176e-04
            1788447643 integrals
  iter     5 energy = -342.4862428340 delta = 1.11142e-04
            1856437348 integrals
  iter     6 energy = -342.4862565762 delta = 2.97595e-05
            1786753972 integrals
  iter     7 energy = -342.4862568561 delta = 3.35968e-06
            1867045614 integrals
  iter     8 energy = -342.4862568970 delta = 1.67281e-06
            1789986674 integrals
  iter     9 energy = -342.4862568986 delta = 3.06951e-07
            1876414065 integrals
  iter    10 energy = -342.4862568988 delta = 1.17622e-07
            1796780279 integrals
  iter    11 energy = -342.4862568988 delta = 1.98246e-08

  HOMO is     7  A' =  -0.366366
  LUMO is     8  A' =   0.017274

  total scf energy = -342.4862568988

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

  Total Gradient:
       1   P   0.0010266591  -0.0392442709  -0.0000000000
       2   H   0.0047293837   0.0128706345  -0.0084059068
       3   H   0.0047293837   0.0128706345   0.0084059068
       4   H  -0.0104854265   0.0135030019   0.0000000000
Value of the MolecularEnergy: -342.4862568988


  Gradient of the MolecularEnergy:
      1   -0.0229833276
      2   -0.0008593003
      3   -0.0168848826
      4    0.0000243147

  Function Parameters:
    value_accuracy    = 5.101920e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.101920e-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: H3P
    molecule<Molecule>: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     P [   -0.0030062008     0.4698128553     0.0000000000]
         2     H [   -0.6149106543    -0.1558454669     1.0546274364]
         3     H [   -0.6149106543    -0.1558454669    -1.0546274364]
         4     H [    1.2128275196    -0.1581219416     0.0000000000]
      }
    )
    Atomic Masses:
       30.97376    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.37044    1    2         P-H
      STRE       s2     1.37044    1    3         P-H
      STRE       s3     1.36841    1    4         P-H
    Bends:
      BEND       b1   100.62737    2    1    3      H-P-H
      BEND       b2   100.79065    2    1    4      H-P-H
      BEND       b3   100.79065    3    1    4      H-P-H
    Out of Plane:
      OUT        o1    73.05249    2    1    3    4   H-P-H-H
      OUT        o2   -73.05249    3    1    2    4   H-P-H-H
      OUT        o3    72.95148    4    1    2    3   H-P-H-H

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

  GaussianBasisSet:
    nbasis = 405
    nshell = 103
    nprim  = 164
    name = "pc-4-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    P    0.197117  5.487057  9.279432  0.034151  0.000935  0.001012  0.000296
      2    H   -0.065587  1.055484  0.007854  0.001602  0.000513  0.000133
      3    H   -0.065587  1.055484  0.007854  0.001602  0.000513  0.000133
      4    H   -0.065943  1.055757  0.007918  0.001620  0.000515  0.000133

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

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 7 2 ]

  The following keywords in "basis2_ph3scfpc4augcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                   CPU     Wall
mpqc:                         11766.44 11766.17
  NAO:                            3.91     3.92
  calc:                       11760.37 11760.09
    compute gradient:          3415.08  3415.01
      nuc rep:                    0.00     0.00
      one electron gradient:      8.50     8.50
      overlap gradient:           1.89     1.89
      two electron gradient:   3404.69  3404.61
        contribution:          3382.94  3382.86
          start thread:        3382.88  3382.81
          stop thread:            0.00     0.00
        setup:                   21.75    21.74
    vector:                    8345.28  8345.08
      density:                    0.42     0.43
      evals:                      2.87     2.88
      extrap:                     1.77     1.77
      fock:                    8338.02  8337.81
        accum:                    0.00     0.00
        ao_gmat:               8332.75  8332.56
          start thread:        8332.75  8332.55
          stop thread:            0.00     0.00
        init pmax:                0.01     0.02
        local data:               0.54     0.53
        setup:                    1.79     1.78
        sum:                      0.00     0.00
        symm:                     2.62     2.61
  input:                          2.15     2.16
    vector:                       0.03     0.03
      density:                    0.00     0.00
      evals:                      0.00     0.00
      extrap:                     0.01     0.00
      fock:                       0.01     0.02
        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:                    0.00     0.00
        sum:                      0.00     0.00
        symm:                     0.01     0.00

  End Time: Sun Jan  9 22:04:57 2005

