
                    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 14:15:23 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/6-311PPgSS.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 = 1.91709
      Minimum orthogonalization residual = 0.341238
      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 =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        WARNING: 13 basis functions ignored in symmetric orthogonalization.
        Using symmetric orthogonalization.
        n(SO):            17     2    11     6
        Maximum orthogonalization residual = 6.20016
        Minimum orthogonalization residual = 0.375606
        The number of electrons in the projected density = 9.90103

  docc = [ 3 0 1 1 ]
  nbasis = 36

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = orthog_h2omp2v1006311ppgssc2vt1sym
    restart_file  = orthog_h2omp2v1006311ppgssc2vt1sym.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v1)
  nproc = 1
  Memory available per node:      32000000 Bytes
  Total memory used per node:     232100 Bytes
  Memory required for one pass:   232100 Bytes
  Minimum memory required:        85220 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
     1      0     36      16       5       5       0     31     0     0  

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

  integral intermediate storage = 277872 bytes
  integral cache = 31711472 bytes
  nuclear repulsion energy =    9.2104861547

                150627 integrals
  iter     1 energy =  -75.5025948311 delta = 7.08586e-02
                150927 integrals
  iter     2 energy =  -75.7092599097 delta = 1.68839e-02
                150911 integrals
  iter     3 energy =  -75.7233661931 delta = 4.23066e-03
                150928 integrals
  iter     4 energy =  -75.7246454531 delta = 1.10644e-03
                150917 integrals
  iter     5 energy =  -75.7247784511 delta = 4.94885e-04
                150928 integrals
  iter     6 energy =  -75.7247823789 delta = 4.83441e-05
                150896 integrals
  iter     7 energy =  -75.7247826645 delta = 2.05415e-05
                150852 integrals
  iter     8 energy =  -75.7247826936 delta = 7.62510e-06
                150928 integrals
  iter     9 energy =  -75.7247827034 delta = 9.14919e-07
                150911 integrals
  iter    10 energy =  -75.7247827034 delta = 1.05050e-07
                150928 integrals
  iter    11 energy =  -75.7247827034 delta = 3.91175e-08

  HOMO is     1  B2 =  -0.559438
  LUMO is     4  A1 =  -0.000000

  total scf energy =  -75.7247827034
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 18496
  Number of shell quartets for which AO integrals
  were computed: 18496
  ROHF energy [au]:                   -75.724782703372
  OPT1 energy [au]:                   -75.909156428151
  OPT2 second order correction [au]:   -0.184373724779
  OPT2 energy [au]:                   -75.909156428151
  ZAPT2 correlation energy [au]:       -0.184373724779
  ZAPT2 energy [au]:                  -75.909156428151

  Value of the MolecularEnergy:  -75.9091564282

  MBPT2:
    Function Parameters:
      value_accuracy    = 7.869135e-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     0.3700000000]
           2     H [    0.7800000000     0.0000000000    -0.1800000000]
           3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95441    1    2         O-H
        STRE       s2     0.95441    1    3         O-H
      Bends:
        BEND       b1   109.62251    2    1    3      H-O-H

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

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 7.869135e-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     0.3700000000]
             2     H [    0.7800000000     0.0000000000    -0.1800000000]
             3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      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 "orthog_h2omp2v1006311ppgssc2vt1sym.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                              CPU Wall
mpqc:                        1.02 1.03
  calc:                      0.82 0.82
    4. quart. tr.:           0.01 0.00
      bcast0 socc_sum:       0.00 0.00
    RS loop:                 0.32 0.35
      2. quart. tr.:         0.05 0.03
      3. quart. tr.:         0.01 0.01
      PQ loop:               0.26 0.29
      bzerofast trans_int1:  0.00 0.00
      bzerofast trans_int2:  0.00 0.01
      sum int:               0.00 0.00
    collect:                 0.00 0.00
    compute ecorr:           0.00 0.00
    vector:                  0.46 0.44
      density:               0.00 0.00
      evals:                 0.01 0.01
      extrap:                0.02 0.02
      fock:                  0.41 0.38
        accum:               0.00 0.00
        ao_gmat:             0.26 0.25
          start thread:      0.25 0.23
          stop thread:       0.00 0.01
        init pmax:           0.00 0.00
        local data:          0.00 0.00
        setup:               0.07 0.05
        sum:                 0.00 0.00
        symm:                0.06 0.06
  input:                     0.20 0.20
    vector:                  0.05 0.04
      density:               0.00 0.00
      evals:                 0.00 0.00
      extrap:                0.01 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:               0.01 0.01
        sum:                 0.00 0.00
        symm:                0.01 0.01

  End Time: Sat Apr  6 14:15:24 2002

