  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.2.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Tue Aug  5 15:49:00 2003

  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.
  Molecule: setting point group to c2v
  Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
      Reading file /home/cljanss/src/SC/lib/basis/dz_LdunningR.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):      8     0     2     4
      Maximum orthogonalization residual = 3.55837
      Minimum orthogonalization residual = 0.0548457
      docc = [ 3 0 1 1 ]
      nbasis = 14

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 519368 bytes
      integral cache = 7478952 bytes
      nuclear repulsion energy =    9.2914265473

                      4284 integrals
      iter     1 energy =  -75.6893255510 delta = 2.35794e-01
                      4284 integrals
      iter     2 energy =  -75.9959253056 delta = 5.94340e-02
                      4284 integrals
      iter     3 energy =  -76.0084774960 delta = 1.43169e-02
                      4284 integrals
      iter     4 energy =  -76.0094084571 delta = 5.74147e-03
                      4284 integrals
      iter     5 energy =  -76.0095448253 delta = 1.47363e-03
                      4284 integrals
      iter     6 energy =  -76.0095547336 delta = 5.71251e-04
                      4284 integrals
      iter     7 energy =  -76.0095555406 delta = 1.91052e-04
                      4284 integrals
      iter     8 energy =  -76.0095555569 delta = 3.02118e-05
                      4284 integrals
      iter     9 energy =  -76.0095555575 delta = 5.37654e-06
                      4284 integrals
      iter    10 energy =  -76.0095555576 delta = 1.52405e-06

      HOMO is     1  B1 =  -0.506579
      LUMO is     4  A1 =   0.221661

      total scf energy =  -76.0095555576

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):     11     2     4     7
        Maximum orthogonalization residual = 3.72313
        Minimum orthogonalization residual = 0.0336016
        The number of electrons in the projected density = 9.9926

  docc = [ 3 0 1 1 ]
  nbasis = 24
  MBPT2: auto-freezing 1 core orbitals
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvtz.kv.

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = input_mp2r12ah2o
    restart_file  = input_mp2r12ah2o.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

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

  integral intermediate storage = 1604320 bytes
  integral cache = 6390880 bytes
  nuclear repulsion energy =    9.2914265473

                 31972 integrals
  iter     1 energy =  -75.9885781400 delta = 1.63544e-01
                 31972 integrals
  iter     2 energy =  -76.0262431855 delta = 1.19924e-02
                 31972 integrals
  iter     3 energy =  -76.0269970274 delta = 2.00747e-03
                 31972 integrals
  iter     4 energy =  -76.0270254917 delta = 4.21768e-04
                 31972 integrals
  iter     5 energy =  -76.0270274173 delta = 9.91434e-05
                 31972 integrals
  iter     6 energy =  -76.0270277067 delta = 4.44256e-05
                 31972 integrals
  iter     7 energy =  -76.0270277113 delta = 6.15181e-06
                 31972 integrals
  iter     8 energy =  -76.0270277116 delta = 1.77595e-06
                 31972 integrals
  iter     9 energy =  -76.0270277116 delta = 2.20851e-07
                 31972 integrals
  iter    10 energy =  -76.0270277116 delta = 3.68033e-08
                 31972 integrals
  iter    11 energy =  -76.0270277116 delta = 1.31965e-08

  HOMO is     1  B1 =  -0.493537
  LUMO is     4  A1 =   0.187487

  total scf energy =  -76.0270277116

  Entered SBS A intermediates evaluator
  nproc = 1
  Memory available per node:      8000000 Bytes
  Static memory used per node:    1746496 Bytes
  Total memory used per node:     2117440 Bytes
  Memory required for one pass:   2117440 Bytes
  Minimum memory required:        1839232 Bytes
  Batch size:                     4
   npass  rest  nbasis  nshell  nfuncmax
    1      0     24       11       5  
   nocc   nvir   nfzc   nfzv
    5      19     1      0   
  Memory used for integral storage:       1731520 Bytes
  Size of global distributed array:       221184 Bytes
  Will hold transformed integrals in memory
  Beginning pass 1
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  1.5% complete
    working on shell pair (  3   0), 10.6% complete
    working on shell pair (  4   2), 19.7% complete
    working on shell pair (  5   3), 28.8% complete
    working on shell pair (  6   3), 37.9% complete
    working on shell pair (  7   2), 47.0% complete
    working on shell pair (  8   0), 56.1% complete
    working on shell pair (  8   6), 65.2% complete
    working on shell pair (  9   3), 74.2% complete
    working on shell pair (  9   9), 83.3% complete
    working on shell pair ( 10   5), 92.4% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.

  Entered ABS A intermediates evaluator
  nproc = 1
  Memory available per node:      8000000 Bytes
  Static memory used per node:    2633840 Bytes
  Total memory used per node:     3012200 Bytes
  Memory required for one pass:   3012200 Bytes
  Minimum memory required:        2731400 Bytes
  Batch size:                     4
   npass  rest  nbasis  nshell  nfuncmax  nbasis(ABS) nshell(ABS) nfuncmax(ABS)
    1      0     24       11       5     92           31           7  
   nocc   nvir   nfzc   nfzv
    5      19     1      0   
  Using canonical orthogonalization.
  n(basis):     35    12    18    27
  Maximum orthogonalization residual = 6.85353
  Minimum orthogonalization residual = 0.000373953
  Memory used for integral storage:       2544240 Bytes
  Size of global distributed array:       235520 Bytes
  Will hold transformed integrals in memory
  Beginning pass 1
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  0.3% complete
    working on shell pair (  1   3), 10.3% complete
    working on shell pair (  2   6), 20.2% complete
    working on shell pair (  3   9), 30.2% complete
    working on shell pair (  4  12), 40.2% complete
    working on shell pair (  5  15), 50.1% complete
    working on shell pair (  6  18), 60.1% complete
    working on shell pair (  7  21), 70.1% complete
    working on shell pair (  8  24), 80.1% complete
    working on shell pair (  9  27), 90.0% complete
    working on shell pair ( 10  30), 100.0% complete
  End of loop over shells
  Begin fourth q.t.
  End of fourth q.t.

  Basis Set completeness diagnostics:
    -Tr(V)/Tr(B) for alpha-alpha pairs:    0.082447
    -Tr(V)/Tr(B) for alpha-beta pairs:    0.158348

  Alpha-alpha MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.003944929   -0.000635330   -0.004580259
      3       1     -0.003704675   -0.000811230   -0.004515905
      3       2     -0.012560766   -0.001617760   -0.014178526
      4       1     -0.003911019   -0.001185825   -0.005096844
      4       2     -0.013246854   -0.001806721   -0.015053575
      4       3     -0.013195512   -0.002255539   -0.015451052

  Alpha-beta MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.008950914   -0.003276598   -0.012227512
      1       2     -0.007119377   -0.003166928   -0.010286306
      1       3     -0.005583738   -0.003137682   -0.008721420
      1       4     -0.005471599   -0.003734644   -0.009206243
      2       1     -0.007119377   -0.003166928   -0.010286306
      2       2     -0.019568851   -0.003586703   -0.023155554
      2       3     -0.009446518   -0.001479796   -0.010926314
      2       4     -0.007801792   -0.002142239   -0.009944031
      3       1     -0.005583738   -0.003137682   -0.008721420
      3       2     -0.009446518   -0.001479796   -0.010926314
      3       3     -0.017350797   -0.005523902   -0.022874699
      3       4     -0.008302544   -0.002905660   -0.011208204
      4       1     -0.005471599   -0.003734644   -0.009206243
      4       2     -0.007801792   -0.002142239   -0.009944031
      4       3     -0.008302544   -0.002905660   -0.011208204
      4       4     -0.016919424   -0.006295581   -0.023215005

  RHF energy [au]:                            -76.027027711611
  MP2 correlation energy [au]:                 -0.200804879000
  (MBPT2)-R12/ A correlation energy [au]:      -0.060129088666
  MBPT2-R12/ A correlation energy [au]:        -0.260933967666
  MBPT2-R12/ A energy [au]:                   -76.287961679277

Value of the MolecularEnergy:  -76.2879616793

  MBPT2_R12:
    Standard Approximation: A
    Spin-adapted algorithm: false
    Transformed Integrals file: /tmp/r12ints.dat

    Auxiliary Basis:
      GaussianBasisSet:
        nbasis = 92
        nshell = 31
        nprim  = 44
        name = "aug-cc-pVTZ"

    MBPT2:
      Function Parameters:
        value_accuracy    = 1.694878e-07 (1.000000e-06) (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
          symmetry_frame = [
            [ -0.0000000000000000  0.0000000000000000  1.0000000000000000]
            [  1.0000000000000000  0.0000000000000000 -0.0000000000000000]
            [ -0.0000000000000000  1.0000000000000000 -0.0000000000000000]]
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [   -0.0641272226     0.0000000000     0.0000000000]
             2     H [    0.5088727774    -0.0000000000     0.7540000000]
             3     H [    0.5088727774    -0.0000000000    -0.7540000000]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 24
        nshell = 11
        nprim  = 24
        name = "cc-pVDZ"
      Reference Wavefunction:
        Function Parameters:
          value_accuracy    = 1.694878e-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
            symmetry_frame = [
              [ -0.0000000000000000  0.0000000000000000  1.0000000000000000]
              [  1.0000000000000000  0.0000000000000000 -0.0000000000000000]
              [ -0.0000000000000000  1.0000000000000000 -0.0000000000000000]]
            unit = "angstrom"
            {  n atoms                        geometry                     }={
               1     O [   -0.0641272226     0.0000000000     0.0000000000]
               2     H [    0.5088727774    -0.0000000000     0.7540000000]
               3     H [    0.5088727774    -0.0000000000    -0.7540000000]
            }
          )
          Atomic Masses:
             15.99491    1.00783    1.00783

        GaussianBasisSet:
          nbasis = 24
          nshell = 11
          nprim  = 24
          name = "cc-pVDZ"
        SCF Parameters:
          maxiter = 40
          density_reset_frequency = 10
          savestate_iter = 0
          savestate_frequency = 1
          level_shift = 0.000000

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


  The following keywords in "input_mp2r12ah2o.in" were ignored:
    mpqc:mole:total_charge

                                 CPU Wall
mpqc:                           3.18 3.35
  calc:                         2.92 3.07
    mp2-r12/a energy:           2.92 3.07
      mp2-r12/a pair energies:  0.00 0.00
      r12a-abs-mem:             1.49 1.52
        mp2-r12/a passes:       1.45 1.48
          4. q.t.:              0.02 0.02
          MO ints store:        0.00 0.00
          grt+1.qt+2.qt:        1.43 1.45
        mp2-r12a intermeds:     0.00 0.00
          MO ints contraction:  0.00 0.00
          MO ints retrieve:     0.00 0.00
      r12a-sbs-mem:             0.38 0.39
        mp2-r12/a passes:       0.37 0.38
          3. q.t.:              0.00 0.00
          4. q.t.:              0.00 0.00
          MO ints store:        0.00 0.00
          compute emp2:         0.00 0.00
          grt+1.qt+2.qt:        0.37 0.37
        mp2-r12a intermeds:     0.00 0.00
          MO ints contraction:  0.00 0.00
          MO ints retrieve:     0.00 0.00
      vector:                   1.05 1.16
        density:                0.00 0.00
        evals:                  0.00 0.00
        extrap:                 0.01 0.01
        fock:                   1.03 1.14
          accum:                0.00 0.00
          ao_gmat:              0.99 1.00
            start thread:       0.99 1.00
            stop thread:        0.00 0.00
          init pmax:            0.00 0.00
          local data:           0.00 0.00
          setup:                0.02 0.02
          sum:                  0.00 0.00
          symm:                 0.02 0.12
  input:                        0.26 0.27
    vector:                     0.16 0.17
      density:                  0.00 0.00
      evals:                    0.00 0.00
      extrap:                   0.01 0.02
      fock:                     0.14 0.15
        accum:                  0.00 0.00
        ao_gmat:                0.13 0.12
          start thread:         0.13 0.12
          stop thread:          0.00 0.00
        init pmax:              0.00 0.00
        local data:             0.00 0.00
        setup:                  0.00 0.01
        sum:                    0.00 0.00
        symm:                   0.01 0.01

  End Time: Tue Aug  5 15:49:03 2003

