
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n84
  Start Time: Sun Jan  9 18:48:43 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.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):            98    68
        Maximum orthogonalization residual = 8.00023
        Minimum orthogonalization residual = 0.000279986
        The number of electrons in the projected density = 17.978

  docc = [ 7 2 ]
  nbasis = 166

  Molecular formula H3P

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis2_ph3scfpc3cs
    restart_file  = basis2_ph3scfpc3cs.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 = 3823685 bytes
  integral cache = 27954539 bytes
  nuclear repulsion energy =   18.1371373021

              47122899 integrals
  iter     1 energy = -342.2381446563 delta = 4.17229e-02
              50970912 integrals
  iter     2 energy = -342.4745806855 delta = 1.03069e-02
              49881179 integrals
  iter     3 energy = -342.4845846432 delta = 1.73537e-03
              53110754 integrals
  iter     4 energy = -342.4854988965 delta = 5.02879e-04
              50468322 integrals
  iter     5 energy = -342.4856719395 delta = 2.76468e-04
              54211134 integrals
  iter     6 energy = -342.4856765649 delta = 4.02136e-05
              49620363 integrals
  iter     7 energy = -342.4856769323 delta = 1.22284e-05
              54812655 integrals
  iter     8 energy = -342.4856769526 delta = 3.62396e-06
              55596003 integrals
  iter     9 energy = -342.4856769531 delta = 2.57704e-07
              50632161 integrals
  iter    10 energy = -342.4856769532 delta = 1.38131e-07
              49189987 integrals
  iter    11 energy = -342.4856769532 delta = 4.21314e-08
              56195461 integrals
  iter    12 energy = -342.4856769532 delta = 1.41510e-08

  HOMO is     7  A' =  -0.366276
  LUMO is     8  A' =   0.071631

  total scf energy = -342.4856769532

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

  Total Gradient:
       1   P   0.0010282750  -0.0395754837   0.0000000000
       2   H   0.0048086348   0.0129804217  -0.0085423536
       3   H   0.0048086348   0.0129804217   0.0085423536
       4   H  -0.0106455446   0.0136146404  -0.0000000000
Value of the MolecularEnergy: -342.4856769532


  Gradient of the MolecularEnergy:
      1   -0.0231778218
      2   -0.0008608776
      3   -0.0171573368
      4    0.0000248459

  Function Parameters:
    value_accuracy    = 3.038721e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.038721e-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 = 166
    nshell = 54
    nprim  = 110
    name = "pc-3"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    P    0.197339  5.485716  9.283606  0.031697  0.000997  0.000645
      2    H   -0.065668  1.057752  0.007352  0.000559  0.000005
      3    H   -0.065668  1.057752  0.007352  0.000559  0.000005
      4    H   -0.066002  1.058021  0.007406  0.000570  0.000005

  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_ph3scfpc3cs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         303.60 303.60
  NAO:                          0.41   0.41
  calc:                       302.89 302.89
    compute gradient:          85.39  85.39
      nuc rep:                  0.00   0.00
      one electron gradient:    0.78   0.78
      overlap gradient:         0.21   0.21
      two electron gradient:   84.40  84.40
        contribution:          82.34  82.34
          start thread:        82.34  82.33
          stop thread:          0.00   0.00
        setup:                  2.06   2.06
    vector:                   217.50 217.49
      density:                  0.07   0.04
      evals:                    0.24   0.24
      extrap:                   0.15   0.17
      fock:                   216.75 216.74
        accum:                  0.00   0.00
        ao_gmat:              216.03 216.02
          start thread:       216.03 216.02
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.10   0.10
        setup:                  0.23   0.22
        sum:                    0.00   0.00
        symm:                   0.35   0.34
  input:                        0.30   0.30
    vector:                     0.03   0.03
      density:                  0.00   0.00
      evals:                    0.00   0.00
      extrap:                   0.00   0.00
      fock:                     0.03   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:                  0.01   0.00
        sum:                    0.00   0.00
        symm:                   0.00   0.00

  End Time: Sun Jan  9 18:53:47 2005

