
                    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 13:35:57 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_mp211631gsc2vopt
    restart_file  = h2omp2_mp211631gsc2vopt.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    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:    9584 Bytes
  Total memory used per node:     133376 Bytes
  Memory required for one pass:   133376 Bytes
  Minimum memory required:        56768 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: 823288 Bytes
  Memory used for integral storage:       15531252 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.
  Begin third and fourth q.b.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 third and fourth q.b.t.
  Done with pass 1

  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

  D1(MP2)                =   0.00734281
  S2 matrix 1-norm       =   0.00805452
  S2 matrix inf-norm     =   0.01472069
  S2 diagnostic          =   0.00448692

  Largest S2 values (unique determinants):
     1   0.00556708  1  B2 ->  2  B2
     2  -0.00501763  1  B1 ->  4  B1
     3   0.00491522  3  A1 ->  4  A1
     4   0.00438499  1  B1 ->  2  B1
     5   0.00369516  2  A1 ->  6  A1
     6  -0.00313930  2  A1 ->  4  A1
     7   0.00308629  3  A1 ->  5  A1
     8  -0.00272975  1  B1 ->  5  B1
     9   0.00239871  3  A1 ->  7  A1
    10   0.00230065  2  A1 ->  5  A1

  D2(MP1) =   0.10513274

  CPHF: iter =  1 rms(P) = 0.0056600645 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0017366027 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0001804665 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000214688 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000048149 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000004920 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000286 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000018 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000  -0.0000000000  -0.0189517814
       2   H   0.0006141493  -0.0000000000   0.0094758907
       3   H  -0.0006141493   0.0000000000   0.0094758907

  Max Gradient     :   0.0189517814   0.0001000000  no
  Max Displacement :   0.0320605053   0.0001000000  no
  Gradient*Displace:   0.0009334167   0.0001000000  no

  taking step of size 0.057691

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000    -0.0000000000     0.3863386340]
       2     H [    0.7744930176     0.0000000000    -0.1931693170]
       3     H [   -0.7744930176    -0.0000000000    -0.1931693170]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.64604
  Minimum orthogonalization residual = 0.0226762

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    9584 Bytes
  Total memory used per node:     133376 Bytes
  Memory required for one pass:   133376 Bytes
  Minimum memory required:        56768 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 =    9.0946910677

  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.64604
  Minimum orthogonalization residual = 0.0226762
                 19108 integrals
  iter     1 energy =  -76.0092805260 delta = 2.09316e-01
                 19108 integrals
  iter     2 energy =  -76.0098191323 delta = 3.72023e-03
                 19108 integrals
  iter     3 energy =  -76.0098568020 delta = 9.00768e-04
                 19108 integrals
  iter     4 energy =  -76.0098639239 delta = 3.06535e-04
                 19108 integrals
  iter     5 energy =  -76.0098653908 delta = 1.58914e-04
                 19108 integrals
  iter     6 energy =  -76.0098655654 delta = 7.45080e-05
                 19108 integrals
  iter     7 energy =  -76.0098655665 delta = 5.43309e-06
                 19108 integrals
  iter     8 energy =  -76.0098655665 delta = 9.46028e-07
                 19108 integrals
  iter     9 energy =  -76.0098655665 delta = 1.29172e-07
                 19108 integrals
  iter    10 energy =  -76.0098655665 delta = 4.50437e-08
                 19108 integrals
  iter    11 energy =  -76.0098655665 delta = 1.01424e-08

  HOMO is     1  B2 =  -0.496426
  LUMO is     4  A1 =   0.208755

  total scf energy =  -76.0098655665

  Memory used for integral intermediates: 823288 Bytes
  Memory used for integral storage:       15531252 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.
  Begin third and fourth q.b.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 third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04778768  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     2  -0.03561566  3  A1  3  A1 ->  6  A1  6  A1 (+-+-)
     3  -0.03380817  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     4  -0.03071574  1  B2  3  A1 ->  2  B2  6  A1 (+-+-)
     5  -0.02701290  1  B2  3  A1 ->  2  B2  6  A1 (++++)
     6  -0.02672416  1  B2  1  B1 ->  2  B2  4  B1 (+-+-)
     7  -0.02642839  1  B1  1  B1 ->  4  B1  4  B1 (+-+-)
     8  -0.02579472  1  B2  1  B1 ->  2  B2  2  B1 (+-+-)
     9  -0.02390209  1  B1  1  B1 ->  3  B1  3  B1 (+-+-)
    10  -0.02340097  3  A1  1  B1 ->  6  A1  4  B1 (+-+-)

  RHF energy [au]:                    -76.009865566526
  MP2 correlation energy [au]:         -0.177152130949
  MP2 energy [au]:                    -76.187017697475

  D1(MP2)                =   0.00750853
  S2 matrix 1-norm       =   0.00801979
  S2 matrix inf-norm     =   0.01477835
  S2 diagnostic          =   0.00456693

  Largest S2 values (unique determinants):
     1   0.00563578  1  B2 ->  2  B2
     2  -0.00522362  1  B1 ->  4  B1
     3   0.00515368  3  A1 ->  4  A1
     4   0.00437326  1  B1 ->  2  B1
     5  -0.00353203  2  A1 ->  6  A1
     6   0.00325458  3  A1 ->  5  A1
     7   0.00286611  2  A1 ->  4  A1
     8  -0.00282155  1  B1 ->  5  B1
     9  -0.00273822  2  A1 ->  5  A1
    10   0.00249651  3  A1 ->  7  A1

  D2(MP1) =   0.10617922

  CPHF: iter =  1 rms(P) = 0.0056353568 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0018009449 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0001911082 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000238853 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000051721 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000005427 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000320 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000021 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000  -0.0000000000  -0.0045746673
       2   H   0.0026923402  -0.0000000000   0.0022873337
       3   H  -0.0026923402   0.0000000000   0.0022873337

  Max Gradient     :   0.0045746673   0.0001000000  no
  Max Displacement :   0.0241981982   0.0001000000  no
  Gradient*Displace:   0.0002605155   0.0001000000  no

  taking step of size 0.040936

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000    -0.0000000000     0.3963805003]
       2     H [    0.7616878816     0.0000000000    -0.1981902501]
       3     H [   -0.7616878816    -0.0000000000    -0.1981902501]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.65673
  Minimum orthogonalization residual = 0.0226174

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    9584 Bytes
  Total memory used per node:     133376 Bytes
  Memory required for one pass:   133376 Bytes
  Minimum memory required:        56768 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 =    9.1097389984

  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.65673
  Minimum orthogonalization residual = 0.0226174
                 19108 integrals
  iter     1 energy =  -76.0097429013 delta = 2.09666e-01
                 19108 integrals
  iter     2 energy =  -76.0099785437 delta = 2.04468e-03
                 19108 integrals
  iter     3 energy =  -76.0099901900 delta = 4.85833e-04
                 19108 integrals
  iter     4 energy =  -76.0099912082 delta = 1.24672e-04
                 19108 integrals
  iter     5 energy =  -76.0099914510 delta = 5.28765e-05
                 19108 integrals
  iter     6 energy =  -76.0099915163 delta = 4.63142e-05
                 19108 integrals
  iter     7 energy =  -76.0099915165 delta = 2.34062e-06
                 19108 integrals
  iter     8 energy =  -76.0099915165 delta = 2.68270e-07
                 19108 integrals
  iter     9 energy =  -76.0099915165 delta = 2.65793e-08

  HOMO is     1  B2 =  -0.497487
  LUMO is     4  A1 =   0.208717

  total scf energy =  -76.0099915165

  Memory used for integral intermediates: 823288 Bytes
  Memory used for integral storage:       15531252 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.
  Begin third and fourth q.b.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 third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04776779  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     2  -0.03420530  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     3  -0.03049471  3  A1  3  A1 ->  6  A1  6  A1 (+-+-)
     4  -0.02758560  1  B2  3  A1 ->  2  B2  6  A1 (+-+-)
     5   0.02680779  1  B2  1  B1 ->  2  B2  4  B1 (+-+-)
     6  -0.02661040  1  B1  1  B1 ->  4  B1  4  B1 (+-+-)
     7   0.02586573  1  B2  1  B1 ->  2  B2  2  B1 (+-+-)
     8  -0.02485096  1  B2  3  A1 ->  2  B2  6  A1 (++++)
     9  -0.02398527  1  B1  1  B1 ->  3  B1  3  B1 (+-+-)
    10   0.02327574  1  B2  1  B1 ->  2  B2  2  B1 (++++)

  RHF energy [au]:                    -76.009991516536
  MP2 correlation energy [au]:         -0.177131339962
  MP2 energy [au]:                    -76.187122856498

  D1(MP2)                =   0.00756070
  S2 matrix 1-norm       =   0.00792410
  S2 matrix inf-norm     =   0.01415113
  S2 diagnostic          =   0.00458483

  Largest S2 values (unique determinants):
     1   0.00566121  1  B2 ->  2  B2
     2   0.00525592  1  B1 ->  4  B1
     3  -0.00520251  3  A1 ->  4  A1
     4  -0.00442827  1  B1 ->  2  B1
     5   0.00342472  2  A1 ->  5  A1
     6   0.00341157  3  A1 ->  5  A1
     7   0.00292581  2  A1 ->  6  A1
     8  -0.00282899  1  B1 ->  5  B1
     9   0.00272159  2  A1 ->  4  A1
    10   0.00247394  3  A1 ->  7  A1

  D2(MP1) =   0.10634835

  CPHF: iter =  1 rms(P) = 0.0056183644 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0018042416 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0001943821 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000246670 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000053188 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000005591 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000328 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000021 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000  -0.0000000000  -0.0009193050
       2   H  -0.0015939718  -0.0000000000   0.0004596525
       3   H   0.0015939718   0.0000000000   0.0004596525

  Max Gradient     :   0.0015939718   0.0001000000  no
  Max Displacement :   0.0052729567   0.0001000000  no
  Gradient*Displace:   0.0000151463   0.0001000000  yes

  taking step of size 0.006684

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000     0.0000000000     0.3957420907]
       2     H [    0.7644782103     0.0000000000    -0.1978710453]
       3     H [   -0.7644782103    -0.0000000000    -0.1978710453]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.65195
  Minimum orthogonalization residual = 0.0226795

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    9584 Bytes
  Total memory used per node:     133376 Bytes
  Memory required for one pass:   133376 Bytes
  Minimum memory required:        56768 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 =    9.0938643105

  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.65195
  Minimum orthogonalization residual = 0.0226795
                 19108 integrals
  iter     1 energy =  -76.0098688803 delta = 2.09978e-01
                 19108 integrals
  iter     2 energy =  -76.0098776050 delta = 3.30402e-04
                 19108 integrals
  iter     3 energy =  -76.0098779285 delta = 7.57428e-05
                 19108 integrals
  iter     4 energy =  -76.0098779860 delta = 2.49969e-05
                 19108 integrals
  iter     5 energy =  -76.0098779916 delta = 8.06046e-06
                 19108 integrals
  iter     6 energy =  -76.0098779922 delta = 3.32620e-06
                 19108 integrals
  iter     7 energy =  -76.0098779922 delta = 5.82305e-07
                 19108 integrals
  iter     8 energy =  -76.0098779922 delta = 1.26146e-07
                 19108 integrals
  iter     9 energy =  -76.0098779922 delta = 4.10155e-08

  HOMO is     1  B2 =  -0.497258
  LUMO is     4  A1 =   0.208404

  total scf energy =  -76.0098779922

  Memory used for integral intermediates: 823288 Bytes
  Memory used for integral storage:       15531252 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.
  Begin third and fourth q.b.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 third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04777222  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     2  -0.03429517  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     3  -0.03191042  3  A1  3  A1 ->  6  A1  6  A1 (+-+-)
     4  -0.02846692  1  B2  3  A1 ->  2  B2  6  A1 (+-+-)
     5   0.02679043  1  B2  1  B1 ->  2  B2  4  B1 (+-+-)
     6  -0.02655801  1  B1  1  B1 ->  4  B1  4  B1 (+-+-)
     7   0.02589689  1  B2  1  B1 ->  2  B2  2  B1 (+-+-)
     8  -0.02548555  1  B2  3  A1 ->  2  B2  6  A1 (++++)
     9  -0.02399880  1  B1  1  B1 ->  3  B1  3  B1 (+-+-)
    10   0.02330689  1  B2  1  B1 ->  2  B2  2  B1 (++++)

  RHF energy [au]:                    -76.009877992200
  MP2 correlation energy [au]:         -0.177251727935
  MP2 energy [au]:                    -76.187129720135

  D1(MP2)                =   0.00757238
  S2 matrix 1-norm       =   0.00794923
  S2 matrix inf-norm     =   0.01437001
  S2 diagnostic          =   0.00459309

  Largest S2 values (unique determinants):
     1   0.00566408  1  B2 ->  2  B2
     2   0.00527952  1  B1 ->  4  B1
     3  -0.00522456  3  A1 ->  4  A1
     4  -0.00441035  1  B1 ->  2  B1
     5   0.00338537  3  A1 ->  5  A1
     6   0.00327400  2  A1 ->  5  A1
     7   0.00310431  2  A1 ->  6  A1
     8  -0.00284245  1  B1 ->  5  B1
     9   0.00272467  2  A1 ->  4  A1
    10   0.00249988  3  A1 ->  7  A1

  D2(MP1) =   0.10647289

  CPHF: iter =  1 rms(P) = 0.0056205659 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0018134123 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0001950729 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000247767 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000053235 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000005629 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000331 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000021 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000  -0.0000000000   0.0002854723
       2   H   0.0001820786  -0.0000000000  -0.0001427361
       3   H  -0.0001820786   0.0000000000  -0.0001427361

  Max Gradient     :   0.0002854723   0.0001000000  no
  Max Displacement :   0.0003094279   0.0001000000  no
  Gradient*Displace:   0.0000002191   0.0001000000  yes

  taking step of size 0.000710

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c2v
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000     0.0000000000     0.3955783485]
       2     H [    0.7643523982     0.0000000000    -0.1977891742]
       3     H [   -0.7643523982    -0.0000000000    -0.1977891742]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.65247
  Minimum orthogonalization residual = 0.0226703

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    9584 Bytes
  Total memory used per node:     133376 Bytes
  Memory required for one pass:   133376 Bytes
  Minimum memory required:        56768 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 =    9.0961813790

  Using symmetric orthogonalization.
  n(SO):            10     1     5     3
  Maximum orthogonalization residual = 4.65247
  Minimum orthogonalization residual = 0.0226703
                 19108 integrals
  iter     1 energy =  -76.0098983497 delta = 2.09985e-01
                 19108 integrals
  iter     2 energy =  -76.0098984845 delta = 5.91205e-05
                 19108 integrals
  iter     3 energy =  -76.0098984943 delta = 1.37979e-05
                 19108 integrals
  iter     4 energy =  -76.0098984968 delta = 5.62552e-06
                 19108 integrals
  iter     5 energy =  -76.0098984971 delta = 2.04290e-06
                 19108 integrals
  iter     6 energy =  -76.0098984971 delta = 1.06788e-06
                 19108 integrals
  iter     7 energy =  -76.0098984971 delta = 9.64846e-08
                 19108 integrals
  iter     8 energy =  -76.0098984971 delta = 1.70482e-08

  HOMO is     1  B2 =  -0.497269
  LUMO is     4  A1 =   0.208461

  total scf energy =  -76.0098984971

  Memory used for integral intermediates: 823288 Bytes
  Memory used for integral storage:       15531252 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.
  Begin third and fourth q.b.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 third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04777200  1  B2  1  B2 ->  2  B2  2  B2 (+-+-)
     2  -0.03426863  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     3  -0.03181833  3  A1  3  A1 ->  6  A1  6  A1 (+-+-)
     4  -0.02841278  1  B2  3  A1 ->  2  B2  6  A1 (+-+-)
     5   0.02679118  1  B2  1  B1 ->  2  B2  4  B1 (+-+-)
     6  -0.02656213  1  B1  1  B1 ->  4  B1  4  B1 (+-+-)
     7   0.02588958  1  B2  1  B1 ->  2  B2  2  B1 (+-+-)
     8  -0.02544631  1  B2  3  A1 ->  2  B2  6  A1 (++++)
     9  -0.02399412  1  B1  1  B1 ->  3  B1  3  B1 (+-+-)
    10   0.02329975  1  B2  1  B1 ->  2  B2  2  B1 (++++)

  RHF energy [au]:                    -76.009898497099
  MP2 correlation energy [au]:         -0.177231327463
  MP2 energy [au]:                    -76.187129824562

  D1(MP2)                =   0.00756887
  S2 matrix 1-norm       =   0.00794749
  S2 matrix inf-norm     =   0.01435192
  S2 diagnostic          =   0.00459115

  Largest S2 values (unique determinants):
     1   0.00566289  1  B2 ->  2  B2
     2   0.00527462  1  B1 ->  4  B1
     3  -0.00521941  3  A1 ->  4  A1
     4  -0.00441177  1  B1 ->  2  B1
     5   0.00338799  3  A1 ->  5  A1
     6   0.00328323  2  A1 ->  5  A1
     7   0.00309128  2  A1 ->  6  A1
     8  -0.00283989  1  B1 ->  5  B1
     9   0.00272808  2  A1 ->  4  A1
    10   0.00249606  3  A1 ->  7  A1

  D2(MP1) =   0.10644656

  CPHF: iter =  1 rms(P) = 0.0056206174 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0018117604 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0001948624 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000247364 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000053189 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000005618 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000330 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000021 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000  -0.0000000000  -0.0000200207
       2   H  -0.0000027704  -0.0000000000   0.0000100103
       3   H   0.0000027704   0.0000000000   0.0000100103

  Max Gradient     :   0.0000200207   0.0001000000  yes
  Max Displacement :   0.0000434010   0.0001000000  yes
  Gradient*Displace:   0.0000000012   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -76.1871298246

  MBPT2:
    Function Parameters:
      value_accuracy    = 2.081394e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (2.511201e-07) (computed)
      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     0.3955783485]
           2     H [    0.7643523982     0.0000000000    -0.1977891742]
           3     H [   -0.7643523982    -0.0000000000    -0.1977891742]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.96764    1    2         O-H
        STRE       s2     0.96764    1    3         O-H
      Bends:
        BEND       b1   104.35555    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    = 2.081394e-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     0.3955783485]
             2     H [    0.7643523982     0.0000000000    -0.1977891742]
             3     H [   -0.7643523982    -0.0000000000    -0.1977891742]
          }
        )
        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_mp211631gsc2vopt.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                        CPU Wall
mpqc:                                  2.60 2.75
  calc:                                2.40 2.56
    mp2-mem:                           2.36 2.51
      Laj:                             0.13 0.14
        make_gmat for Laj:             0.11 0.11
          gmat:                        0.11 0.11
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.05 0.05
        make_gmat for Wkj:             0.04 0.04
          gmat:                        0.04 0.04
      cphf:                            0.33 0.33
        gmat:                          0.28 0.28
      hcore contrib.:                  0.05 0.05
      mp2 passes:                      0.50 0.58
        1. q.b.t.:                     0.00 0.00
        2. q.b.t.:                     0.01 0.00
        3. q.t.:                       0.01 0.01
        3.qbt+4.qbt+non-sep contrib.:  0.22 0.28
        4. q.t.:                       0.00 0.00
        Pab and Wab:                   0.01 0.01
        Pkj and Wkj:                   0.00 0.00
        Waj and Laj:                   0.00 0.00
        compute ecorr:                 0.00 0.00
        divide (ia|jb)'s:              0.01 0.00
        erep+1.qt+2.qt:                0.24 0.26
      overlap contrib.:                0.02 0.01
      sep 2PDM contrib.:               0.17 0.22
      vector:                          0.66 0.68
        density:                       0.01 0.02
        evals:                         0.01 0.04
        extrap:                        0.06 0.06
        fock:                          0.44 0.44
          accum:                       0.00 0.00
          ao_gmat:                     0.10 0.15
            start thread:              0.10 0.13
            stop thread:               0.00 0.01
          init pmax:                   0.00 0.00
          local data:                  0.00 0.01
          setup:                       0.09 0.12
          sum:                         0.00 0.00
          symm:                        0.24 0.14
  input:                               0.20 0.19
    vector:                            0.05 0.04
      density:                         0.00 0.00
      evals:                           0.00 0.00
      extrap:                          0.01 0.01
      fock:                            0.02 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:                          0.00 0.01

  End Time: Sat Apr  6 13:36:00 2002

