
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n85
  Start Time: Sun Jan  9 18:50:33 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-3-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):           139   100
        Maximum orthogonalization residual = 10.7098
        Minimum orthogonalization residual = 6.62857e-07
        The number of electrons in the projected density = 17.9781

  docc = [ 7 2 ]
  nbasis = 239

  Molecular formula H3P

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis2_ph3scfpc3augcs
    restart_file  = basis2_ph3scfpc3augcs.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 = 4050516 bytes
  integral cache = 27490604 bytes
  nuclear repulsion energy =   18.1371373021

             231209400 integrals
  iter     1 energy = -342.2379888283 delta = 3.09182e-02
             233940756 integrals
  iter     2 energy = -342.4746026811 delta = 9.45129e-03
             233136197 integrals
  iter     3 energy = -342.4846454571 delta = 1.87450e-03
             235647822 integrals
  iter     4 energy = -342.4855601847 delta = 3.87145e-04
             233520788 integrals
  iter     5 energy = -342.4857252989 delta = 2.05206e-04
             232178509 integrals
  iter     6 energy = -342.4857335851 delta = 5.10901e-05
             237635507 integrals
  iter     7 energy = -342.4857338178 delta = 9.56862e-06
             233090055 integrals
  iter     8 energy = -342.4857338418 delta = 3.33879e-06
             238097657 integrals
  iter     9 energy = -342.4857338432 delta = 7.11610e-07
             232624091 integrals
  iter    10 energy = -342.4857338433 delta = 1.77048e-07
             238307849 integrals
  iter    11 energy = -342.4857338433 delta = 4.78631e-08
             232865448 integrals
  iter    12 energy = -342.4857338433 delta = 1.45401e-08

  HOMO is     7  A' =  -0.366336
  LUMO is     8  A' =   0.020419

  total scf energy = -342.4857338433

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

  Total Gradient:
       1   P   0.0010280484  -0.0395549576  -0.0000000000
       2   H   0.0048165961   0.0129736236  -0.0085561496
       3   H   0.0048165961   0.0129736236   0.0085561496
       4   H  -0.0106612405   0.0136077105   0.0000000000
Value of the MolecularEnergy: -342.4857338433


  Gradient of the MolecularEnergy:
      1   -0.0231659465
      2   -0.0008606505
      3   -0.0171850617
      4    0.0000245920

  Function Parameters:
    value_accuracy    = 1.461629e-09 (1.000000e-08) (computed)
    gradient_accuracy = 1.461629e-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 = 239
    nshell = 71
    nprim  = 127
    name = "pc-3-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    P    0.200574  5.486287  9.280102  0.031073  0.001400  0.000563
      2    H   -0.066745  1.057279  0.008433  0.000977  0.000056
      3    H   -0.066745  1.057279  0.008433  0.000977  0.000056
      4    H   -0.067085  1.057548  0.008492  0.000989  0.000056

  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_ph3scfpc3augcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                  CPU    Wall
mpqc:                         1293.56 1293.52
  NAO:                           0.97    0.96
  calc:                       1292.06 1292.02
    compute gradient:          318.85  318.84
      nuc rep:                   0.00    0.00
      one electron gradient:     1.47    1.47
      overlap gradient:          0.40    0.40
      two electron gradient:   316.98  316.97
        contribution:          313.01  312.99
          start thread:        312.99  312.97
          stop thread:           0.00    0.00
        setup:                   3.97    3.97
    vector:                    973.21  973.18
      density:                   0.10    0.11
      evals:                     0.69    0.66
      extrap:                    0.42    0.44
      fock:                    971.50  971.49
        accum:                   0.00    0.00
        ao_gmat:               969.99  969.96
          start thread:        969.98  969.95
          stop thread:           0.00    0.00
        init pmax:               0.01    0.01
        local data:              0.18    0.21
        setup:                   0.48    0.48
        sum:                     0.00    0.00
        symm:                    0.77    0.74
  input:                         0.53    0.53
    vector:                      0.03    0.03
      density:                   0.01    0.00
      evals:                     0.00    0.00
      extrap:                    0.00    0.00
      fock:                      0.01    0.02
        accum:                   0.00    0.00
        ao_gmat:                 0.01    0.01
          start thread:          0.01    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:                    0.00    0.00

  End Time: Sun Jan  9 19:12:07 2005

