
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:35:56 2002

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 2).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 2
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-31gS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     2     1
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      nuclear repulsion energy =    9.1571164588

                       565 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47315e-01
                       565 integrals
      iter     2 energy =  -74.9403205745 delta = 2.28186e-01
                       565 integrals
      iter     3 energy =  -74.9595588694 delta = 6.73664e-02
                       565 integrals
      iter     4 energy =  -74.9606496999 delta = 1.99313e-02
                       565 integrals
      iter     5 energy =  -74.9607021286 delta = 4.63824e-03
                       565 integrals
      iter     6 energy =  -74.9607024815 delta = 3.51696e-04
                       565 integrals
      iter     7 energy =  -74.9607024827 delta = 2.28520e-05

      HOMO is     1  B2 =  -0.386942
      LUMO is     4  A1 =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            10     1     5     3
        Maximum orthogonalization residual = 4.65234
        Minimum orthogonalization residual = 0.0224451
        The number of electrons in the projected density = 9.95775

  docc = [ 3 0 1 1 ]
  nbasis = 19

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = h2omp2_mp211631gsc2v
    restart_file  = h2omp2_mp211631gsc2v.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    4712 Bytes
  Total memory used per node:     128504 Bytes
  Memory required for one pass:   128504 Bytes
  Minimum memory required:        51896 Bytes
  Batch size:                     4
   npass  rest  nbasis  nshell  nfuncmax
    1      0     19       8        6  
   nocc   nvir   nfzc   nfzv
    5      14     1      1   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 236328 bytes
  integral cache = 31760632 bytes
  nuclear repulsion energy =    9.1571164588

                 19108 integrals
  iter     1 energy =  -75.8312052141 delta = 2.13006e-01
                 19108 integrals
  iter     2 energy =  -75.9878207300 delta = 5.78322e-02
                 19108 integrals
  iter     3 energy =  -76.0050760043 delta = 1.50303e-02
                 19108 integrals
  iter     4 energy =  -76.0095370808 delta = 6.94368e-03
                 19108 integrals
  iter     5 energy =  -76.0098496950 delta = 2.33236e-03
                 19108 integrals
  iter     6 energy =  -76.0098614083 delta = 5.22468e-04
                 19108 integrals
  iter     7 energy =  -76.0098615983 delta = 5.73966e-05
                 19108 integrals
  iter     8 energy =  -76.0098616150 delta = 1.91130e-05
                 19108 integrals
  iter     9 energy =  -76.0098616160 delta = 4.72657e-06
                 19108 integrals
  iter    10 energy =  -76.0098616161 delta = 1.30723e-06
                 19108 integrals
  iter    11 energy =  -76.0098616161 delta = 1.40231e-07
                 19108 integrals
  iter    12 energy =  -76.0098616161 delta = 2.86889e-08

  HOMO is     1  B2 =  -0.495585
  LUMO is     4  A1 =   0.210597

  total scf energy =  -76.0098616161

  Memory used for integral intermediates: 236328 Bytes
  Memory used for integral storage:       15822296 Bytes
  Size of global distributed array:       57760 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  5.6% complete
    working on shell pair (  1   1), 11.1% complete
    working on shell pair (  2   1), 16.7% complete
    working on shell pair (  3   0), 22.2% complete
    working on shell pair (  3   2), 27.8% complete
    working on shell pair (  4   0), 33.3% complete
    working on shell pair (  4   2), 38.9% complete
    working on shell pair (  4   4), 44.4% complete
    working on shell pair (  5   1), 50.0% complete
    working on shell pair (  5   3), 55.6% complete
    working on shell pair (  5   5), 61.1% complete
    working on shell pair (  6   1), 66.7% complete
    working on shell pair (  6   3), 72.2% complete
    working on shell pair (  6   5), 77.8% complete
    working on shell pair (  7   0), 83.3% complete
    working on shell pair (  7   2), 88.9% complete
    working on shell pair (  7   4), 94.4% complete
    working on shell pair (  7   6), 100.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.

  Largest first order coefficients (unique):
     1  -0.04780278  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     2  -0.03776445  3  A1  3  A1 ->  6  A1  6  A1 (+-+-)
     3  -0.03250484  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     4  -0.03197563  1  B2  3  A1 ->  2  B2  6  A1 (+-+-)
     5  -0.02778214  1  B2  3  A1 ->  2  B2  6  A1 (++++)
     6  -0.02666217  1  B2  1  B1 ->  2  B2  4  B1 (+-+-)
     7  -0.02637247  1  B1  1  B1 ->  4  B1  4  B1 (+-+-)
     8  -0.02546470  1  B2  1  B1 ->  2  B2  2  B1 (+-+-)
     9  -0.02386922  3  A1  1  B1 ->  6  A1  4  B1 (+-+-)
    10  -0.02362178  1  B1  1  B1 ->  3  B1  3  B1 (+-+-)

  RHF energy [au]:                    -76.009861616070
  MP2 correlation energy [au]:         -0.176527601495
  MP2 energy [au]:                    -76.186389217565

  Value of the MolecularEnergy:  -76.1863892176

  MBPT2:
    Function Parameters:
      value_accuracy    = 3.736686e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecular Coordinates:
      IntMolecularCoor Parameters:
        update_bmat = no
        scale_bonds = 1
        scale_bends = 1
        scale_tors = 1
        scale_outs = 1
        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: H2O
      molecule<Molecule>: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729440]
           2     H [    0.7839758990     0.0000000000    -0.1846864720]
           3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96000    1    2         O-H
        STRE       s2     0.96000    1    3         O-H
      Bends:
        BEND       b1   109.50000    2    1    3      H-O-H

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

    GaussianBasisSet:
      nbasis = 19
      nshell = 8
      nprim  = 19
      name = "6-31G*"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 3.736686e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule<Molecule>: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3693729440]
             2     H [    0.7839758990     0.0000000000    -0.1846864720]
             3     H [   -0.7839758990    -0.0000000000    -0.1846864720]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 19
        nshell = 8
        nprim  = 19
        name = "6-31G*"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 5
        docc = [ 3 0 1 1 ]


  The following keywords in "h2omp2_mp211631gsc2v.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                            CPU Wall
mpqc:                      0.42 0.42
  calc:                    0.24 0.22
    mp2-mem:               0.24 0.22
      mp2 passes:          0.06 0.05
        3. q.t.:           0.00 0.00
        4. q.t.:           0.00 0.00
        compute ecorr:     0.00 0.00
        divide (ia|jb)'s:  0.00 0.00
        erep+1.qt+2.qt:    0.06 0.05
      vector:              0.16 0.15
        density:           0.00 0.00
        evals:             0.02 0.01
        extrap:            0.00 0.02
        fock:              0.13 0.10
          accum:           0.00 0.00
          ao_gmat:         0.01 0.03
            start thread:  0.01 0.03
            stop thread:   0.00 0.00
          init pmax:       0.00 0.00
          local data:      0.00 0.00
          setup:           0.01 0.03
          sum:             0.00 0.00
          symm:            0.11 0.04
  input:                   0.18 0.19
    vector:                0.03 0.04
      density:             0.00 0.00
      evals:               0.00 0.00
      extrap:              0.00 0.01
      fock:                0.03 0.02
        accum:             0.00 0.00
        ao_gmat:           0.01 0.01
          start thread:    0.01 0.00
          stop thread:     0.00 0.00
        init pmax:         0.00 0.00
        local data:        0.00 0.00
        setup:             0.02 0.01
        sum:               0.00 0.00
        symm:              0.00 0.01

  End Time: Sat Apr  6 13:35:57 2002

