
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n119
  Start Time: Sun Jan  9 18:48:15 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/aug-cc-pvtz.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):            72    47
        Maximum orthogonalization residual = 8.1576
        Minimum orthogonalization residual = 0.000159196
        The number of electrons in the projected density = 17.9796

  docc = [ 7 2 ]
  nbasis = 119

  Molecular formula H3P

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis2_ph3scfaugccpvtzcs
    restart_file  = basis2_ph3scfaugccpvtzcs.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 = 1171700 bytes
  integral cache = 30714060 bytes
  nuclear repulsion energy =   18.1371373021

              15487391 integrals
  iter     1 energy = -342.2555185849 delta = 6.30777e-02
              15591866 integrals
  iter     2 energy = -342.4743837725 delta = 2.06229e-02
              15582228 integrals
  iter     3 energy = -342.4834726439 delta = 4.44371e-03
              15597738 integrals
  iter     4 energy = -342.4843268166 delta = 1.22811e-03
              15584151 integrals
  iter     5 energy = -342.4844838774 delta = 6.02969e-04
              15598062 integrals
  iter     6 energy = -342.4844894346 delta = 7.67108e-05
              15577007 integrals
  iter     7 energy = -342.4844896716 delta = 1.17249e-05
              15598062 integrals
  iter     8 energy = -342.4844896870 delta = 4.06711e-06
              15581469 integrals
  iter     9 energy = -342.4844896878 delta = 5.45628e-07
              15598062 integrals
  iter    10 energy = -342.4844896879 delta = 1.66868e-07
              15589706 integrals
  iter    11 energy = -342.4844896879 delta = 5.01508e-08

  HOMO is     7  A' =  -0.366351
  LUMO is     8  A' =   0.029372

  total scf energy = -342.4844896879

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

  Total Gradient:
       1   P   0.0010334387  -0.0415305298   0.0000000000
       2   H   0.0055885009   0.0136288234  -0.0098869901
       3   H   0.0055885009   0.0136288234   0.0098869901
       4   H  -0.0122104405   0.0142728830  -0.0000000000
Value of the MolecularEnergy: -342.4844896879


  Gradient of the MolecularEnergy:
      1   -0.0243301708
      2   -0.0008659722
      3   -0.0198460385
      4    0.0000224684

  Function Parameters:
    value_accuracy    = 5.656977e-09 (1.000000e-08) (computed)
    gradient_accuracy = 5.656977e-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 = 119
    nshell = 40
    nprim  = 64
    name = "aug-cc-pVTZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F) 
      1    P    0.171722  5.488173  9.313265  0.024884  0.001956
      2    H   -0.057118  1.048825  0.007600  0.000693
      3    H   -0.057118  1.048825  0.007600  0.000693
      4    H   -0.057485  1.049128  0.007652  0.000705

  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_ph3scfaugccpvtzcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         56.15 56.13
  NAO:                         0.20  0.21
  calc:                       55.74 55.72
    compute gradient:         15.48 15.48
      nuc rep:                 0.00  0.00
      one electron gradient:   0.24  0.24
      overlap gradient:        0.09  0.08
      two electron gradient:  15.15 15.15
        contribution:         13.98 13.99
          start thread:       13.98 13.98
          stop thread:         0.00  0.00
        setup:                 1.17  1.17
    vector:                   40.26 40.24
      density:                 0.00  0.02
      evals:                   0.10  0.09
      extrap:                  0.05  0.07
      fock:                   39.91 39.86
        accum:                 0.00  0.00
        ao_gmat:              39.56 39.57
          start thread:       39.56 39.56
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.07  0.05
        setup:                 0.10  0.09
        sum:                   0.00  0.00
        symm:                  0.17  0.14
  input:                       0.20  0.20
    vector:                    0.02  0.03
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.02  0.02
        accum:                 0.00  0.00
        ao_gmat:               0.02  0.01
          start thread:        0.02  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 18:49:12 2005

