
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.2.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Thu Aug  7 17:29:40 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 d2h
  WARNING: two unbound groups of atoms
           consider using extra_bonds input

           adding bond between 1 and 2

  IntCoorGen: generated 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  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):      6     0     2     2     0     6     2     2
      Maximum orthogonalization residual = 2.48511
      Minimum orthogonalization residual = 0.051287
      docc = [ 3 0 1 1 0 3 1 1 ]
      nbasis = 20

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 959288 bytes
      integral cache = 1537352 bytes
      nuclear repulsion energy =   13.2294312250

                     13009 integrals
      iter     1 energy = -252.7634629761 delta = 2.97136e-01
                     13009 integrals
      iter     2 energy = -257.0370876104 delta = 1.09021e-01
                     13009 integrals
      iter     3 energy = -257.0432373325 delta = 1.12627e-02
                     13009 integrals
      iter     4 energy = -257.0445247364 delta = 4.83949e-03
                     13009 integrals
      iter     5 energy = -257.0447095061 delta = 1.26965e-03
                     13009 integrals
      iter     6 energy = -257.0447095249 delta = 1.58571e-05
                     13009 integrals
      iter     7 energy = -257.0447095260 delta = 3.65216e-06

      HOMO is     3 B1u =  -0.843668
      LUMO is     4  Ag =   1.256348

      total scf energy = -257.0447095260

      Projecting the guess density.

        The number of electrons in the guess density = 20
        Using symmetric orthogonalization.
        n(basis):      7     1     3     3     1     7     3     3
        Maximum orthogonalization residual = 1.70461
        Minimum orthogonalization residual = 0.193304
        The number of electrons in the projected density = 19.991

  docc = [ 3 0 1 1 0 3 1 1 ]
  nbasis = 28
  Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvdz.kv.

  Molecular formula Ne2

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = mbpt_mp2r12_ne2_multipass
    restart_file  = mbpt_mp2r12_ne2_multipass.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 = 1620960 bytes
  integral cache = 872544 bytes
  nuclear repulsion energy =   13.2294312250

                 51682 integrals
  iter     1 energy = -256.9775358177 delta = 2.17351e-01
                 51682 integrals
  iter     2 energy = -256.9775488762 delta = 3.11973e-04
                 51682 integrals
  iter     3 energy = -256.9775511147 delta = 9.23242e-05
                 51682 integrals
  iter     4 energy = -256.9775511437 delta = 1.51760e-05
                 51682 integrals
  iter     5 energy = -256.9775511437 delta = 4.97429e-07

  HOMO is     3 B1u =  -0.832023
  LUMO is     4  Ag =   1.693929

  total scf energy = -256.9775511437
  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.

  Entered SBS A intermediates evaluator
  nproc = 1
  Memory available per node:      2250000 Bytes
  Static memory used per node:    1764800 Bytes
  Total memory used per node:     2206976 Bytes
  Memory required for one pass:   3533504 Bytes
  Minimum memory required:        1985888 Bytes
  Batch size:                     2
   npass  rest  nbasis  nshell  nfuncmax
    4      0     28       10       5  
   nocc   nvir   nfzc   nfzv
    10     18     2      0   
  Memory used for integral storage:       1748160 Bytes
  Size of global distributed array:       301056 Bytes
  Will use POSIX I/O on node 0 to handle transformed integrals
  Beginning pass 1
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  1.8% complete
    working on shell pair (  2   2), 10.9% complete
    working on shell pair (  4   0), 20.0% complete
    working on shell pair (  5   0), 29.1% complete
    working on shell pair (  5   5), 38.2% complete
    working on shell pair (  6   4), 47.3% complete
    working on shell pair (  7   2), 56.4% complete
    working on shell pair (  7   7), 65.5% complete
    working on shell pair (  8   4), 74.5% complete
    working on shell pair (  9   0), 83.6% complete
    working on shell pair (  9   5), 92.7% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Beginning pass 2
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  1.8% complete
    working on shell pair (  2   2), 10.9% complete
    working on shell pair (  4   0), 20.0% complete
    working on shell pair (  5   0), 29.1% complete
    working on shell pair (  5   5), 38.2% complete
    working on shell pair (  6   4), 47.3% complete
    working on shell pair (  7   2), 56.4% complete
    working on shell pair (  7   7), 65.5% complete
    working on shell pair (  8   4), 74.5% complete
    working on shell pair (  9   0), 83.6% complete
    working on shell pair (  9   5), 92.7% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Beginning pass 3
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  1.8% complete
    working on shell pair (  2   2), 10.9% complete
    working on shell pair (  4   0), 20.0% complete
    working on shell pair (  5   0), 29.1% complete
    working on shell pair (  5   5), 38.2% complete
    working on shell pair (  6   4), 47.3% complete
    working on shell pair (  7   2), 56.4% complete
    working on shell pair (  7   7), 65.5% complete
    working on shell pair (  8   4), 74.5% complete
    working on shell pair (  9   0), 83.6% complete
    working on shell pair (  9   5), 92.7% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Beginning pass 4
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  1.8% complete
    working on shell pair (  2   2), 10.9% complete
    working on shell pair (  4   0), 20.0% complete
    working on shell pair (  5   0), 29.1% complete
    working on shell pair (  5   5), 38.2% complete
    working on shell pair (  6   4), 47.3% complete
    working on shell pair (  7   2), 56.4% complete
    working on shell pair (  7   7), 65.5% complete
    working on shell pair (  8   4), 74.5% complete
    working on shell pair (  9   0), 83.6% complete
    working on shell pair (  9   5), 92.7% 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:      2250000 Bytes
  Static memory used per node:    1788448 Bytes
  Total memory used per node:     2237008 Bytes
  Memory required for one pass:   2977808 Bytes
  Minimum memory required:        1940688 Bytes
  Batch size:                     3
   npass  rest  nbasis  nshell  nfuncmax  nbasis(ABS) nshell(ABS) nfuncmax(ABS)
    3      2     28       10       5     46           16           5  
   nocc   nvir   nfzc   nfzv
    10     18     2      0   
  Using canonical orthogonalization.
  n(basis):     11     2     5     5     2    11     5     5
  Maximum orthogonalization residual = 2.2175
  Minimum orthogonalization residual = 0.0929352
  Memory used for integral storage:       1754880 Bytes
  Size of global distributed array:       353280 Bytes
  Will use POSIX I/O on node 0 to handle transformed integrals
  Beginning pass 1
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  0.6% complete
    working on shell pair (  1   0), 10.6% complete
    working on shell pair (  2   0), 20.6% complete
    working on shell pair (  3   0), 30.6% complete
    working on shell pair (  4   0), 40.6% complete
    working on shell pair (  5   0), 50.6% complete
    working on shell pair (  6   0), 60.6% complete
    working on shell pair (  7   0), 70.6% complete
    working on shell pair (  8   0), 80.6% complete
    working on shell pair (  9   0), 90.6% complete
  End of loop over shells
  Begin fourth q.t.
  End of fourth q.t.
  Beginning pass 2
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  0.6% complete
    working on shell pair (  1   0), 10.6% complete
    working on shell pair (  2   0), 20.6% complete
    working on shell pair (  3   0), 30.6% complete
    working on shell pair (  4   0), 40.6% complete
    working on shell pair (  5   0), 50.6% complete
    working on shell pair (  6   0), 60.6% complete
    working on shell pair (  7   0), 70.6% complete
    working on shell pair (  8   0), 80.6% complete
    working on shell pair (  9   0), 90.6% complete
  End of loop over shells
  Begin fourth q.t.
  End of fourth q.t.
  Beginning pass 3
  Begin loop over shells (grt, 1.+2. q.t.)
    working on shell pair (  0   0),  0.6% complete
    working on shell pair (  1   0), 10.6% complete
    working on shell pair (  2   0), 20.6% complete
    working on shell pair (  3   0), 30.6% complete
    working on shell pair (  4   0), 40.6% complete
    working on shell pair (  5   0), 50.6% complete
    working on shell pair (  6   0), 60.6% complete
    working on shell pair (  7   0), 70.6% complete
    working on shell pair (  8   0), 80.6% complete
    working on shell pair (  9   0), 90.6% 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:    0.052341
    -Tr(V)/Tr(B) for alpha-beta pairs:    0.103036

  Alpha-alpha MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.000000015   -0.000001241   -0.000001256
      3       1     -0.001636451   -0.001540881   -0.003177331
      3       2     -0.001636483   -0.001541309   -0.003177792
      4       1     -0.001636723   -0.001535742   -0.003172465
      4       2     -0.001636740   -0.001535186   -0.003171926
      4       3     -0.006824836   -0.001708952   -0.008533788
      5       1     -0.001636723   -0.001535742   -0.003172465
      5       2     -0.001636740   -0.001535186   -0.003171926
      5       3     -0.006824836   -0.001708952   -0.008533788
      5       4     -0.006825751   -0.001700787   -0.008526539
      6       1     -0.001636753   -0.001534965   -0.003171718
      6       2     -0.001636766   -0.001534370   -0.003171136
      6       3     -0.006824955   -0.001708325   -0.008533280
      6       4     -0.000000139   -0.000005183   -0.000005322
      6       5     -0.006825857   -0.001700178   -0.008526035
      7       1     -0.001636753   -0.001534965   -0.003171718
      7       2     -0.001636766   -0.001534370   -0.003171136
      7       3     -0.006824955   -0.001708325   -0.008533280
      7       4     -0.006825857   -0.001700178   -0.008526035
      7       5     -0.000000139   -0.000005183   -0.000005322
      7       6     -0.006825937   -0.001699604   -0.008525541
      8       1     -0.001637054   -0.001540334   -0.003177388
      8       2     -0.001637054   -0.001540002   -0.003177056
      8       3     -0.000000375   -0.000017016   -0.000017391
      8       4     -0.006826840   -0.001707853   -0.008534693
      8       5     -0.006826840   -0.001707853   -0.008534693
      8       6     -0.006826909   -0.001707481   -0.008534390
      8       7     -0.006826909   -0.001707481   -0.008534390

  Alpha-beta MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.003634500   -0.002340829   -0.005975330
      1       2     -0.003634512   -0.002340423   -0.005974934
      1       3     -0.002357341   -0.002909663   -0.005267004
      1       4     -0.002357687   -0.002906810   -0.005264497
      1       5     -0.002357687   -0.002906810   -0.005264497
      1       6     -0.002357721   -0.002905857   -0.005263579
      1       7     -0.002357721   -0.002905857   -0.005263579
      1       8     -0.002358081   -0.002908133   -0.005266214
      2       1     -0.003634512   -0.002340423   -0.005974934
      2       2     -0.003634523   -0.002340088   -0.005974611
      2       3     -0.002357356   -0.002909186   -0.005266542
      2       4     -0.002357701   -0.002906498   -0.005264199
      2       5     -0.002357701   -0.002906498   -0.005264199
      2       6     -0.002357736   -0.002905584   -0.005263320
      2       7     -0.002357736   -0.002905584   -0.005263320
      2       8     -0.002358097   -0.002907868   -0.005265965
      3       1     -0.002357341   -0.002909663   -0.005267004
      3       2     -0.002357356   -0.002909186   -0.005266542
      3       3     -0.008087392   -0.004321179   -0.012408571
      3       4     -0.004220353   -0.002498138   -0.006718491
      3       5     -0.004220353   -0.002498138   -0.006718491
      3       6     -0.004220410   -0.002497481   -0.006717890
      3       7     -0.004220410   -0.002497481   -0.006717890
      3       8     -0.008089307   -0.004319732   -0.012409039
      4       1     -0.002357687   -0.002906810   -0.005264497
      4       2     -0.002357701   -0.002906498   -0.005264199
      4       3     -0.004220353   -0.002498138   -0.006718491
      4       4     -0.008089158   -0.004309213   -0.012398371
      4       5     -0.004220923   -0.002493126   -0.006714048
      4       6     -0.008089249   -0.004308123   -0.012397371
      4       7     -0.004220980   -0.002492446   -0.006713426
      4       8     -0.004221585   -0.002497136   -0.006718721
      5       1     -0.002357687   -0.002906810   -0.005264497
      5       2     -0.002357701   -0.002906498   -0.005264199
      5       3     -0.004220353   -0.002498138   -0.006718491
      5       4     -0.004220923   -0.002493126   -0.006714048
      5       5     -0.008089158   -0.004309213   -0.012398371
      5       6     -0.004220980   -0.002492446   -0.006713426
      5       7     -0.008089249   -0.004308123   -0.012397371
      5       8     -0.004221585   -0.002497136   -0.006718721
      6       1     -0.002357721   -0.002905857   -0.005263579
      6       2     -0.002357736   -0.002905584   -0.005263320
      6       3     -0.004220410   -0.002497481   -0.006717890
      6       4     -0.008089249   -0.004308123   -0.012397371
      6       5     -0.004220980   -0.002492446   -0.006713426
      6       6     -0.008089340   -0.004307087   -0.012396426
      6       7     -0.004221038   -0.002491821   -0.006712860
      6       8     -0.004221642   -0.002496602   -0.006718244
      7       1     -0.002357721   -0.002905857   -0.005263579
      7       2     -0.002357736   -0.002905584   -0.005263320
      7       3     -0.004220410   -0.002497481   -0.006717890
      7       4     -0.004220980   -0.002492446   -0.006713426
      7       5     -0.008089249   -0.004308123   -0.012397371
      7       6     -0.004221038   -0.002491821   -0.006712860
      7       7     -0.008089340   -0.004307087   -0.012396426
      7       8     -0.004221642   -0.002496602   -0.006718244
      8       1     -0.002358081   -0.002908133   -0.005266214
      8       2     -0.002358097   -0.002907868   -0.005265965
      8       3     -0.008089307   -0.004319732   -0.012409039
      8       4     -0.004221585   -0.002497136   -0.006718721
      8       5     -0.004221585   -0.002497136   -0.006718721
      8       6     -0.004221642   -0.002496602   -0.006718244
      8       7     -0.004221642   -0.002496602   -0.006718244
      8       8     -0.008091226   -0.004318919   -0.012410145

  RHF energy [au]:                           -256.977551143728
  MP2 correlation energy [au]:                 -0.371050356368
  (MBPT2)-R12/ A correlation energy [au]:      -0.229709861839
  MBPT2-R12/ A correlation energy [au]:        -0.600760218206
  MBPT2-R12/ A energy [au]:                  -257.578311361934

Value of the MolecularEnergy: -257.5783113619

  MBPT2_R12:
    Standard Approximation: A
    Spin-adapted algorithm: false
    How to Store Transformed Integrals: posix

    Transformed Integrals file: ./mbpt_mp2r12_ne2_multipass.r12ints.dat

    Auxiliary Basis:
      GaussianBasisSet:
        nbasis = 46
        nshell = 16
        nprim  = 34
        name = "aug-cc-pVDZ"

    MBPT2:
      Function Parameters:
        value_accuracy    = 3.369651e-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: Ne2
        molecule<Molecule>: (
          symmetry = d2h
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1    Ne [    0.0000000000     0.0000000000     2.0000000000]
             2    Ne [    0.0000000000     0.0000000000    -2.0000000000]
          }
        )
        Atomic Masses:
           19.99244   19.99244

        Bonds:
          STRE       s1     4.00000    1    2         Ne-Ne

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

      GaussianBasisSet:
        nbasis = 28
        nshell = 10
        nprim  = 28
        name = "cc-pVDZ"
      Reference Wavefunction:
        Function Parameters:
          value_accuracy    = 3.369651e-09 (1.000000e-08) (computed)
          gradient_accuracy = 0.000000e+00 (1.000000e-06)
          hessian_accuracy  = 0.000000e+00 (1.000000e-04)

        Molecule:
          Molecular formula: Ne2
          molecule<Molecule>: (
            symmetry = d2h
            unit = "angstrom"
            {  n atoms                        geometry                     }={
               1    Ne [    0.0000000000     0.0000000000     2.0000000000]
               2    Ne [    0.0000000000     0.0000000000    -2.0000000000]
            }
          )
          Atomic Masses:
             19.99244   19.99244

        GaussianBasisSet:
          nbasis = 28
          nshell = 10
          nprim  = 28
          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 = 10
          docc = [ 3 0 1 1 0 3 1 1 ]


  The following keywords in "mbpt_mp2r12_ne2_multipass.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                  CPU  Wall
mpqc:                           13.03 26.47
  calc:                         12.54 25.97
    mp2-r12/a energy:           12.54 25.97
      mp2-r12/a pair energies:   0.01  0.02
      r12a-abs-mem:              6.46 13.62
        mp2-r12/a passes:        6.39 13.40
          4. q.t.:               0.03  0.03
          MO ints store:         0.00  0.00
          grt+1.qt+2.qt:         6.35 13.36
        mp2-r12a intermeds:      0.05  0.20
          MO ints contraction:   0.04  0.18
          MO ints retrieve:      0.01  0.01
      r12a-sbs-mem:              4.80  9.76
        mp2-r12/a passes:        4.71  9.52
          3. q.t.:               0.02  0.01
          4. q.t.:               0.02  0.02
          MO ints store:         0.01  0.01
          compute emp2:          0.00  0.00
          grt+1.qt+2.qt:         4.67  9.48
        mp2-r12a intermeds:      0.09  0.24
          MO ints contraction:   0.07  0.22
          MO ints retrieve:      0.01  0.01
      vector:                    1.25  2.56
        density:                 0.00  0.00
        evals:                   0.00  0.00
        extrap:                  0.00  0.00
        fock:                    1.24  2.55
          accum:                 0.00  0.00
          ao_gmat:               1.21  2.43
            start thread:        1.21  2.43
            stop thread:         0.00  0.00
          init pmax:             0.00  0.00
          local data:            0.00  0.08
          setup:                 0.01  0.02
          sum:                   0.00  0.00
          symm:                  0.02  0.02
  input:                         0.49  0.50
    vector:                      0.38  0.38
      density:                   0.00  0.00
      evals:                     0.00  0.00
      extrap:                    0.01  0.01
      fock:                      0.37  0.37
        accum:                   0.00  0.00
        ao_gmat:                 0.33  0.34
          start thread:          0.33  0.34
          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:                    0.02  0.02

  End Time: Thu Aug  7 17:30:07 2003

