
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    powerpc-apple-darwin6.8
  User:       evaleev@v95-9.ornl-visitor.org
  Start Time: Tue Aug  2 13:55:22 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 /Users/evaleev/Development/QuantumChemistry/MPQC/recent/SC/lib/atominfo.kv.
  Molecule: setting point group to d2h
  Reading file /Users/evaleev/Development/QuantumChemistry/MPQC/recent/SC/lib/basis/aug-cc-pvdz.kv.

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(basis):             8     2     2     2     0     3     3     3
  Maximum orthogonalization residual = 2.19641
  Minimum orthogonalization residual = 0.0986169
  Using symmetric orthogonalization.
  n(basis):             8     2     2     2     0     3     3     3
  Maximum orthogonalization residual = 2.19641
  Minimum orthogonalization residual = 0.0986169
  Using guess wavefunction as starting vector
      docc = [ 2 0 0 0 0 1 1 1]
      socc = [ 0 0 0 0 0 0 0 0]

  docc = [ 2 0 0 0 0 1 1 1 ]
  nbasis = 23

  Molecular formula Ne

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = methods_mp2r12ap_+gbc
    restart_file  = methods_mp2r12ap_+gbc.ckpt
    restart       = yes
    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

  nuclear repulsion energy =    0.0000000000

  integral intermediate storage = 1712432 bytes
  integral cache = 22283152 bytes
                 48918 integrals
  iter     1 energy = -122.5194031208 delta = 3.09458e-01
                 48918 integrals
  iter     2 energy = -119.8618719548 delta = 3.11960e-01
                 48918 integrals
  iter     3 energy = -127.3802007595 delta = 2.25369e-01
                 48918 integrals
  iter     4 energy = -128.2971001730 delta = 4.77179e-02
                 48918 integrals
  iter     5 energy = -128.4954076587 delta = 3.31321e-02
                 48918 integrals
  iter     6 energy = -128.4963436508 delta = 2.00885e-03
                 48918 integrals
  iter     7 energy = -128.4963497157 delta = 1.88865e-04
                 48918 integrals
  iter     8 energy = -128.4963497305 delta = 8.16488e-06
                 48918 integrals
  iter     9 energy = -128.4963497305 delta = 3.83301e-07
                 48918 integrals
  iter    10 energy = -128.4963497305 delta = 1.31280e-07

  HOMO is     1 B3u =  -0.853040
  LUMO is     3  Ag =   0.287355

  total scf energy = -128.4963497305

  Orthogonalizing basis for space ABS:
    Using symmetric orthogonalization.
    n(basis):            68    18    18    18    15    54    54    54
    Maximum orthogonalization residual = 8.22521
    Minimum orthogonalization residual = 3.28936e-06
  Orthogonalizing basis for space RI-BS:
    WARNING: 6 basis functions ignored in symmetric orthogonalization.
    Using symmetric orthogonalization.
    n(basis):            76    20    20    20    15    57    57    57
    Maximum orthogonalization residual = 9.64519
    Minimum orthogonalization residual = 3.03235e-07
  SVD-projecting out occupied MOs symmetry-blocked out of RI-BS to obtain space RI-BS
    5 basis functions projected out of RI-BS.
    n(basis):            74    20    20    20    15    56    56    56
    Maximum singular value = 1
    Minimum singular value = 1
  SVD-projecting out unoccupied MOs symmetry-blocked out of RI-BS to obtain space RI-BS
    18 basis functions projected out of RI-BS.
    n(basis):            68    18    18    18    15    54    54    54
    Maximum singular value = 1
    Minimum singular value = 1

  Entered OBS A (GEBC) intermediates evaluator
    Entered (ip|jq) integrals evaluator (transform type ikjy)
      Memory available per node:      10000000 Bytes
      Static memory used per node:    1859936 Bytes
      Total memory used per node:     2178624 Bytes
      Memory required for one pass:   2178624 Bytes
      Minimum memory required:        1943472 Bytes
      Number of passes:               1
      Batch size:                     4
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 36)
        working on shell pair (  2   1), 11.111% complete (4 of 36)
        working on shell pair (  3   2), 22.222% complete (8 of 36)
        working on shell pair (  4   2), 33.333% complete (12 of 36)
        working on shell pair (  5   1), 44.444% complete (16 of 36)
        working on shell pair (  5   5), 55.556% complete (20 of 36)
        working on shell pair (  6   3), 66.667% complete (24 of 36)
        working on shell pair (  7   0), 77.778% complete (28 of 36)
        working on shell pair (  7   4), 88.889% complete (32 of 36)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (ip|jq) integrals evaluator (transform type ikjy)
    Detecting non-totally-symmetric integrals ... none
    Begin computation of intermediates
    Computing intermediates on 1 processors
    End of computation of intermediates
  Exited OBS A (GEBC) intermediates evaluator

  Entered ABS A (GEBC) intermediates evaluator
    Entered (ik|jy) integrals evaluator (transform type ikjy)
      Memory available per node:      10000000 Bytes
      Static memory used per node:    3483568 Bytes
      Total memory used per node:     4446488 Bytes
      Memory required for one pass:   4446488 Bytes
      Minimum memory required:        3734168 Bytes
      Number of passes:               1
      Batch size:                     4
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 776)
        working on shell pair (  9   6), 10.052% complete (78 of 776)
        working on shell pair ( 19   4), 20.103% complete (156 of 776)
        working on shell pair ( 29   2), 30.155% complete (234 of 776)
        working on shell pair ( 39   0), 40.206% complete (312 of 776)
        working on shell pair ( 48   6), 50.258% complete (390 of 776)
        working on shell pair ( 58   4), 60.309% complete (468 of 776)
        working on shell pair ( 68   2), 70.361% complete (546 of 776)
        working on shell pair ( 78   0), 80.412% complete (624 of 776)
        working on shell pair ( 87   6), 90.464% complete (702 of 776)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (ik|jy) integrals evaluator (transform type ikjy)
    Detecting non-totally-symmetric integrals ... none
    Begin computation of intermediates
    Computing intermediates on 1 processors
    End of computation of intermediates
  Exited ABS A (GEBC) intermediates evaluator

  Entered A intermediate evaluator

    Entered Coulomb matrix evaluator
      Entered (mn|xy) integrals evaluator (transform type ijxy)
        Memory available per node:      10000000 Bytes
        Static memory used per node:    3486328 Bytes
        Total memory used per node:     4955944 Bytes
        Memory required for one pass:   4955944 Bytes
        Minimum memory required:        3824264 Bytes
        Number of passes:               1
        Batch size:                     5
        Beginning pass 1
        Begin loop over shells (ints, 1+2 q.t.)
          working on shell pair (  0   0),  0.000% complete (0 of 776)
          working on shell pair (  0  78), 10.052% complete (78 of 776)
          working on shell pair (  1  59), 20.103% complete (156 of 776)
          working on shell pair (  2  40), 30.155% complete (234 of 776)
          working on shell pair (  3  21), 40.206% complete (312 of 776)
          working on shell pair (  4   2), 50.258% complete (390 of 776)
          working on shell pair (  4  80), 60.309% complete (468 of 776)
          working on shell pair (  5  61), 70.361% complete (546 of 776)
          working on shell pair (  6  42), 80.412% complete (624 of 776)
          working on shell pair (  7  23), 90.464% complete (702 of 776)
        End of loop over shells
        Begin third q.t.
        End of third q.t.
        Begin fourth q.t.
        End of fourth q.t.
      Exited (mn|xy) integrals evaluator (transform type ijxy)
      Detecting non-totally-symmetric integrals ... none
      Begin computation of Coulomb matrix
      Computing intermediates on 1 processors
      End of computation of Coulomb matrix
    Exited Coulomb matrix evaluator

    Entered exchange matrix evaluator
      Entered (mx|ny) integrals evaluator (transform type ikjy)
        Memory available per node:      10000000 Bytes
        Static memory used per node:    3486328 Bytes
        Total memory used per node:     5549704 Bytes
        Memory required for one pass:   5549704 Bytes
        Minimum memory required:        3952584 Bytes
        Number of passes:               1
        Batch size:                     5
        Beginning pass 1
        Begin loop over shells (ints, 1+2+3 q.t.)
          working on shell pair (  0   0),  0.000% complete (0 of 36)
          working on shell pair (  2   1), 11.111% complete (4 of 36)
          working on shell pair (  3   2), 22.222% complete (8 of 36)
          working on shell pair (  4   2), 33.333% complete (12 of 36)
          working on shell pair (  5   1), 44.444% complete (16 of 36)
          working on shell pair (  5   5), 55.556% complete (20 of 36)
          working on shell pair (  6   3), 66.667% complete (24 of 36)
          working on shell pair (  7   0), 77.778% complete (28 of 36)
          working on shell pair (  7   4), 88.889% complete (32 of 36)
        End of loop over shells
        Begin fourth q.t.
        End of fourth q.t.
      Exited (mx|ny) integrals evaluator (transform type ikjy)
      Detecting non-totally-symmetric integrals ... none
      Begin computation of exchange matrix
      Computing intermediates on 1 processors
      End of computation of exchange matrix
    Exited exchange matrix evaluator
    Entered (ia|jB_f) integrals evaluator (transform type ikjy)
      Memory available per node:      10000000 Bytes
      Static memory used per node:    2762104 Bytes
      Total memory used per node:     4385096 Bytes
      Memory required for one pass:   4385096 Bytes
      Minimum memory required:        3203384 Bytes
      Number of passes:               1
      Batch size:                     4
      Beginning pass 1
      Begin loop over shells (ints, 1+2+3 q.t.)
        working on shell pair (  0   0),  0.000% complete (0 of 776)
        working on shell pair (  9   6), 10.052% complete (78 of 776)
        working on shell pair ( 19   4), 20.103% complete (156 of 776)
        working on shell pair ( 29   2), 30.155% complete (234 of 776)
        working on shell pair ( 39   0), 40.206% complete (312 of 776)
        working on shell pair ( 48   6), 50.258% complete (390 of 776)
        working on shell pair ( 58   4), 60.309% complete (468 of 776)
        working on shell pair ( 68   2), 70.361% complete (546 of 776)
        working on shell pair ( 78   0), 80.412% complete (624 of 776)
        working on shell pair ( 87   6), 90.464% complete (702 of 776)
      End of loop over shells
      Begin fourth q.t.
      End of fourth q.t.
    Exited (ia|jB_f) integrals evaluator (transform type ikjy)
    Detecting non-totally-symmetric integrals ... none
    Computing intermediates on 1 processors
  Exited A intermediate evaluator

  Entered MP2 T2 amplitude evaluator
    Computing intermediates on 1 processors
  Exited MP2 T2 amplitude evaluator

  Entered R amplitude evaluator
    Computing intermediates on 1 processors
  Exited R amplitude evaluator

  Singlet MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.007607618   -0.003820068   -0.011427686
      2       1     -0.008531603   -0.008391378   -0.016922981
      2       2     -0.018168074   -0.006999743   -0.025167817
      3       1     -0.008531603   -0.008391378   -0.016922981
      3       2     -0.011353110   -0.004061381   -0.015414491
      3       3     -0.018168074   -0.006999743   -0.025167817
      4       1     -0.008531603   -0.008391378   -0.016922981
      4       2     -0.011353110   -0.004061381   -0.015414491
      4       3     -0.011353110   -0.004061381   -0.015414491
      4       4     -0.018168074   -0.006999743   -0.025167817

  Triplet MBPT2-R12/A pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.005219294   -0.001988239   -0.007207533
      3       1     -0.005219294   -0.001988239   -0.007207533
      3       2     -0.023149882   -0.004553281   -0.027703163
      4       1     -0.005219294   -0.001988239   -0.007207533
      4       2     -0.023149882   -0.004553281   -0.027703163
      4       3     -0.023149882   -0.004553281   -0.027703163

  Singlet MP2 correlation energy [au]:            -0.121765980140
  Triplet MP2 correlation energy [au]:            -0.085107528406
  Singlet (MP2)-R12/ A correlation energy [au]:   -0.062177575226
  Triplet (MP2)-R12/ A correlation energy [au]:   -0.019624560781
  Singlet MP2-R12/ A correlation energy [au]:     -0.183943555366
  Triplet MP2-R12/ A correlation energy [au]:     -0.104732089187

  RHF energy [au]:                           -128.496349730541
  MP2 correlation energy [au]:                 -0.206873508546
  (MBPT2)-R12/ A correlation energy [au]:      -0.081802136008
  MBPT2-R12/ A correlation energy [au]:        -0.288675644554
  MBPT2-R12/ A energy [au]:                  -128.785025375094


  Singlet MBPT2-R12/A' pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      1       1     -0.007607618   -0.003693843   -0.011301461
      2       1     -0.008531603   -0.008437902   -0.016969505
      2       2     -0.018168074   -0.007255986   -0.025424061
      3       1     -0.008531603   -0.008437902   -0.016969505
      3       2     -0.011353110   -0.004105694   -0.015458804
      3       3     -0.018168074   -0.007255986   -0.025424061
      4       1     -0.008531603   -0.008437902   -0.016969505
      4       2     -0.011353110   -0.004105694   -0.015458804
      4       3     -0.011353110   -0.004105694   -0.015458804
      4       4     -0.018168074   -0.007255986   -0.025424061

  Triplet MBPT2-R12/A' pair energies:
      i       j        mp2(ij)        r12(ij)      mp2-r12(ij)
    -----   -----   ------------   ------------   ------------
      2       1     -0.005219294   -0.002001975   -0.007221269
      3       1     -0.005219294   -0.002001975   -0.007221269
      3       2     -0.023149882   -0.004606531   -0.027756414
      4       1     -0.005219294   -0.002001975   -0.007221269
      4       2     -0.023149882   -0.004606531   -0.027756414
      4       3     -0.023149882   -0.004606531   -0.027756414

  Singlet MP2 correlation energy [au]:            -0.121765980140
  Triplet MP2 correlation energy [au]:            -0.085107528406
  Singlet (MP2)-R12/A' correlation energy [au]:   -0.063092589866
  Triplet (MP2)-R12/A' correlation energy [au]:   -0.019825519369
  Singlet MP2-R12/A' correlation energy [au]:     -0.184858570006
  Triplet MP2-R12/A' correlation energy [au]:     -0.104933047774

  RHF energy [au]:                           -128.496349730541
  MP2 correlation energy [au]:                 -0.206873508546
  (MBPT2)-R12/A' correlation energy [au]:      -0.082918109235
  MBPT2-R12/A' correlation energy [au]:        -0.289791617781
  MBPT2-R12/A' energy [au]:                  -128.786141348322

Value of the MolecularEnergy: -128.7861413483

  MBPT2_R12:
    GBC assumed: true
    EBC assumed: false
    ABS method variant: CABS+ (Valeev using the union of OBS and ABS for RI)
    Standard Approximation: A'
    Spin-adapted algorithm: true
    How to Store Transformed Integrals: posix

    Transformed Integrals file suffix: ./methods_mp2r12ap_+gbc.r12ints

    Auxiliary Basis Set (ABS):
      GaussianBasisSet:
        nbasis = 299
        nshell = 89
        nprim  = 89
        name = "K32s15f"

     Virtuals Basis Set (VBS):
      GaussianBasisSet:
        nbasis = 23
        nshell = 8
        nprim  = 17
        name = "aug-cc-pVDZ"

    MBPT2:
      Function Parameters:
        value_accuracy    = 4.203565e-08 (1.000000e-06) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

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

      Electronic basis:
        GaussianBasisSet:
          nbasis = 23
          nshell = 8
          nprim  = 17
          name = "aug-cc-pVDZ"
      Reference Wavefunction:
        Function Parameters:
          value_accuracy    = 4.203565e-10 (1.000000e-08) (computed)
          gradient_accuracy = 0.000000e+00 (1.000000e-06)
          hessian_accuracy  = 0.000000e+00 (1.000000e-04)

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

        Electronic basis:
          GaussianBasisSet:
            nbasis = 23
            nshell = 8
            nprim  = 17
            name = "aug-cc-pVDZ"
        SCF Parameters:
          maxiter = 40
          density_reset_frequency = 10
          level_shift = 0.000000

        CLSCF Parameters:
          charge = 0
          ndocc = 5
          docc = [ 2 0 0 0 0 1 1 1 ]


                                       CPU  Wall
mpqc:                                73.48 80.45
  calc:                              73.17 80.08
    mp2-r12/a energy:                73.17 80.08
      A intermediate:                42.15 45.41
        MO ints retrieve:             0.00  0.00
        coulomb:                     13.73 14.83
          MO ints retrieve:           0.00  0.00
          tbint_tform_ijxy (mn|xy):  13.67 14.72
            mp2-r12/a passes:        13.33 14.31
              3. q.t.:                0.16  0.21
              4. q.t.:                0.01  0.01
              MO ints store:          0.01  0.01
              ints+1qt+2qt:          13.13 14.06
        exchange:                    14.37 15.55
          MO ints retrieve:           0.01  0.00
          tbint_tform_ikjy (mx|ny):  14.31 15.35
            mp2-r12/a passes:        14.30 15.33
              4. q.t.:                0.01  0.01
              MO ints store:          0.01  0.01
              ints+1qt+2qt+3qt:      14.25 15.29
        tbint_tform_ikjy (ia|jB_f):  13.85 14.82
          mp2-r12/a passes:          13.80 14.77
            4. q.t.:                  0.01  0.01
            MO ints store:            0.00  0.00
            ints+1qt+2qt+3qt:        13.78 14.75
      R intermediate:                 0.01  0.00
        MO ints retrieve:             0.00  0.00
      mp2 t2 amplitudes:              0.02  0.02
        MO ints retrieve:             0.00  0.00
      mp2-r12/a pair energies:        0.01  0.01
      mp2-r12/a' pair energies:       0.82  0.87
      mp2-r12a intermeds:            15.72 16.95
        intermediates:                0.10  0.12
          MO ints contraction:        0.06  0.05
          MO ints retrieve:           0.01  0.01
        tbint_tform_ikjy (ik|jy):    14.68 15.62
          mp2-r12/a passes:          14.31 15.24
            4. q.t.:                  0.15  0.16
            MO ints store:            0.00  0.01
            ints+1qt+2qt+3qt:        14.14 15.05
        tbint_tform_ikjy (ip|jq):     0.93  1.03
          mp2-r12/a passes:           0.92  1.02
            4. q.t.:                  0.00  0.01
            MO ints store:            0.00  0.00
            ints+1qt+2qt+3qt:         0.92  1.00
      vector:                         2.80  3.64
        density:                      0.02  0.01
        evals:                        0.01  0.03
        extrap:                       0.05  0.05
        fock:                         2.66  3.51
          accum:                      0.00  0.00
          ao_gmat:                    2.14  2.92
            start thread:             2.13  2.91
            stop thread:              0.00  0.00
          init pmax:                  0.00  0.00
          local data:                 0.01  0.01
          setup:                      0.24  0.27
          sum:                        0.00  0.00
          symm:                       0.24  0.28
  input:                              0.31  0.32

  End Time: Tue Aug  2 13:56:43 2005

