
                    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 13:35:02 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/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 30
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46641
  Minimum orthogonalization residual = 0.0188915

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = h2ofrq_mp2006311gssc2voptfrq
    restart_file  = h2ofrq_mp2006311gssc2voptfrq.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:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

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

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             7
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        The number of electrons in the projected density = 9.99139

  nuclear repulsion energy =    9.1571164588

                127194 integrals
  iter     1 energy =  -75.7283928106 delta = 9.87360e-02
                127292 integrals
  iter     2 energy =  -76.0314750633 delta = 3.60005e-02
                127291 integrals
  iter     3 energy =  -76.0437203673 delta = 6.49018e-03
                127292 integrals
  iter     4 energy =  -76.0452918417 delta = 2.49056e-03
                127291 integrals
  iter     5 energy =  -76.0456219144 delta = 9.38963e-04
                127291 integrals
  iter     6 energy =  -76.0456765911 delta = 5.91379e-04
                127292 integrals
  iter     7 energy =  -76.0456769437 delta = 3.76481e-05
                127292 integrals
  iter     8 energy =  -76.0456769851 delta = 1.26111e-05
                127291 integrals
  iter     9 energy =  -76.0456769889 delta = 3.98043e-06
                127292 integrals
  iter    10 energy =  -76.0456769891 delta = 9.59448e-07
                127291 integrals
  iter    11 energy =  -76.0456769891 delta = 1.56483e-07
                127292 integrals
  iter    12 energy =  -76.0456769891 delta = 3.11107e-08

  HOMO is     5   A =  -0.497601
  LUMO is     6   A =   0.150997

  total scf energy =  -76.0456769891

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 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),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04510001  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03742631  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03122608  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02685570  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02629418  5   A  4   A -> 11   A 10   A (++++)
     6   0.02441203  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02404366  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02272080  3   A  3   A ->  9   A  9   A (+-+-)
     9  -0.02189394  4   A  4   A ->  8   A  8   A (+-+-)
    10   0.02150831  4   A  3   A -> 10   A 12   A (+-+-)

  RHF energy [au]:                    -76.045676989113
  MP2 correlation energy [au]:         -0.235997495436
  MP2 energy [au]:                    -76.281674484549

  D1(MP2)                =   0.00904811
  S2 matrix 1-norm       =   0.00687928
  S2 matrix inf-norm     =   0.02363838
  S2 diagnostic          =   0.00441398

  Largest S2 values (unique determinants):
     1   0.00464967  4   A ->  6   A
     2  -0.00422359  3   A -> 12   A
     3  -0.00419635  5   A -> 27   A
     4  -0.00405114  3   A ->  7   A
     5  -0.00395146  4   A -> 28   A
     6   0.00394674  3   A -> 18   A
     7   0.00370244  3   A -> 29   A
     8   0.00346762  3   A -> 21   A
     9   0.00344737  2   A -> 10   A
    10   0.00320962  4   A -> 20   A

  D2(MP1) =   0.11035210

  CPHF: iter =  1 rms(P) = 0.0046752203 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021023852 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003315392 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000311555 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000068694 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010067 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000699 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000071 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000  -0.0095482353
       2   H   0.0113551286  -0.0000000000   0.0047741176
       3   H  -0.0113551286  -0.0000000000   0.0047741176

  Max Gradient     :   0.0113551286   0.0001000000  no
  Max Displacement :   0.0520178723   0.0001000000  no
  Gradient*Displace:   0.0015664227   0.0001000000  no

  taking step of size 0.074647

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.3836008722]
       2     H [    0.7564492244     0.0000000000    -0.1918004361]
       3     H [   -0.7564492244     0.0000000000    -0.1918004361]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.53153
  Minimum orthogonalization residual = 0.0175865

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

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

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.2582782162

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.53153
  Minimum orthogonalization residual = 0.0175865
                127284 integrals
  iter     1 energy =  -76.0423840211 delta = 8.84346e-02
                127292 integrals
  iter     2 energy =  -76.0467389405 delta = 4.69765e-03
                127291 integrals
  iter     3 energy =  -76.0468144602 delta = 7.25213e-04
                127292 integrals
  iter     4 energy =  -76.0468157658 delta = 1.17968e-04
                127291 integrals
  iter     5 energy =  -76.0468158851 delta = 1.87739e-05
                127292 integrals
  iter     6 energy =  -76.0468159067 delta = 1.09679e-05
                127292 integrals
  iter     7 energy =  -76.0468159090 delta = 3.39824e-06
                127292 integrals
  iter     8 energy =  -76.0468159092 delta = 7.77786e-07
                127292 integrals
  iter     9 energy =  -76.0468159092 delta = 1.71280e-07
                127292 integrals
  iter    10 energy =  -76.0468159092 delta = 3.29646e-08

  HOMO is     5   A =  -0.499913
  LUMO is     6   A =   0.151400

  total scf energy =  -76.0468159092

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 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),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04495097  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03663033  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03082621  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02700905  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02589942  5   A  4   A -> 11   A 10   A (++++)
     6   0.02457960  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02423428  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02205626  4   A  4   A ->  8   A  8   A (+-+-)
     9   0.02155043  4   A  3   A -> 10   A 12   A (+-+-)
    10  -0.02108714  3   A  3   A ->  9   A  9   A (+-+-)

  RHF energy [au]:                    -76.046815909163
  MP2 correlation energy [au]:         -0.235811409263
  MP2 energy [au]:                    -76.282627318426

  D1(MP2)                =   0.00902217
  S2 matrix 1-norm       =   0.00661720
  S2 matrix inf-norm     =   0.02340045
  S2 diagnostic          =   0.00438122

  Largest S2 values (unique determinants):
     1   0.00451884  4   A ->  6   A
     2   0.00421331  3   A -> 12   A
     3  -0.00417527  5   A -> 27   A
     4   0.00416223  3   A ->  7   A
     5   0.00398115  3   A -> 18   A
     6  -0.00388610  4   A -> 28   A
     7   0.00367833  3   A -> 29   A
     8  -0.00341570  3   A -> 21   A
     9   0.00341117  2   A -> 10   A
    10   0.00331722  4   A -> 20   A

  D2(MP1) =   0.10986932

  CPHF: iter =  1 rms(P) = 0.0044933006 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0020397300 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003248365 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000315169 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000067576 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000009890 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000698 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000067 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000  -0.0135261764
       2   H  -0.0019928638  -0.0000000000   0.0067630882
       3   H   0.0019928638  -0.0000000000   0.0067630882

  Max Gradient     :   0.0135261764   0.0001000000  no
  Max Displacement :   0.0330084738   0.0001000000  no
  Gradient*Displace:   0.0005857168   0.0001000000  no

  taking step of size 0.060935

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4010682055]
       2     H [    0.7452965974     0.0000000000    -0.2005341028]
       3     H [   -0.7452965974     0.0000000000    -0.2005341028]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54656
  Minimum orthogonalization residual = 0.0177267

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

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

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1948345716

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54656
  Minimum orthogonalization residual = 0.0177267
                127291 integrals
  iter     1 energy =  -76.0431960778 delta = 8.70347e-02
                127292 integrals
  iter     2 energy =  -76.0461457466 delta = 6.29528e-03
                127292 integrals
  iter     3 energy =  -76.0462141682 delta = 1.11135e-03
                127292 integrals
  iter     4 energy =  -76.0462171070 delta = 1.51989e-04
                127292 integrals
  iter     5 energy =  -76.0462175215 delta = 4.78859e-05
                127292 integrals
  iter     6 energy =  -76.0462176216 delta = 2.34829e-05
                127292 integrals
  iter     7 energy =  -76.0462176277 delta = 5.67434e-06
                127292 integrals
  iter     8 energy =  -76.0462176279 delta = 8.88623e-07
                127292 integrals
  iter     9 energy =  -76.0462176279 delta = 1.02550e-07
                127292 integrals
  iter    10 energy =  -76.0462176279 delta = 1.89010e-08

  HOMO is     5   A =  -0.500598
  LUMO is     6   A =   0.149626

  total scf energy =  -76.0462176279

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 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),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04497848  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03593428  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03052531  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02777706  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02555396  5   A  4   A -> 11   A 10   A (++++)
     6   0.02469724  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02433789  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02230554  4   A  4   A ->  8   A  8   A (+-+-)
     9   0.02142438  4   A  3   A -> 10   A 12   A (+-+-)
    10  -0.02109062  5   A  3   A -> 12   A 11   A (++++)

  RHF energy [au]:                    -76.046217627884
  MP2 correlation energy [au]:         -0.236675212757
  MP2 energy [au]:                    -76.282892840641

  D1(MP2)                =   0.00926878
  S2 matrix 1-norm       =   0.00659134
  S2 matrix inf-norm     =   0.02379199
  S2 diagnostic          =   0.00449848

  Largest S2 values (unique determinants):
     1   0.00472224  4   A ->  6   A
     2   0.00450655  3   A -> 12   A
     3   0.00420068  3   A ->  7   A
     4   0.00418088  5   A -> 27   A
     5  -0.00417744  3   A -> 18   A
     6  -0.00390041  4   A -> 28   A
     7  -0.00374821  3   A -> 29   A
     8   0.00352942  2   A -> 10   A
     9  -0.00340568  3   A -> 21   A
    10   0.00333867  4   A -> 20   A

  D2(MP1) =   0.11093323

  CPHF: iter =  1 rms(P) = 0.0045846623 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021512225 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003484117 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000364364 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000077625 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010837 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000786 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000076 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000   0.0012745544
       2   H   0.0000086087  -0.0000000000  -0.0006372772
       3   H  -0.0000086087  -0.0000000000  -0.0006372772

  Max Gradient     :   0.0012745544   0.0001000000  no
  Max Displacement :   0.0032293462   0.0001000000  no
  Gradient*Displace:   0.0000061298   0.0001000000  yes

  taking step of size 0.006128

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.3993593090]
       2     H [    0.7466550391     0.0000000000    -0.1996796545]
       3     H [   -0.7466550391     0.0000000000    -0.1996796545]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54437
  Minimum orthogonalization residual = 0.0177201

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

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

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1992563040

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54437
  Minimum orthogonalization residual = 0.0177201
                127291 integrals
  iter     1 energy =  -76.0462692830 delta = 8.91056e-02
                127292 integrals
  iter     2 energy =  -76.0462985526 delta = 6.27960e-04
                127292 integrals
  iter     3 energy =  -76.0462992096 delta = 1.05758e-04
                127292 integrals
  iter     4 energy =  -76.0462992346 delta = 1.46269e-05
                127292 integrals
  iter     5 energy =  -76.0462992379 delta = 4.96139e-06
                127292 integrals
  iter     6 energy =  -76.0462992382 delta = 1.01470e-06
                127292 integrals
  iter     7 energy =  -76.0462992382 delta = 4.06713e-07
                127292 integrals
  iter     8 energy =  -76.0462992382 delta = 8.95172e-08
                127292 integrals
  iter     9 energy =  -76.0462992382 delta = 1.04104e-08

  HOMO is     5   A =  -0.500511
  LUMO is     6   A =   0.149785

  total scf energy =  -76.0462992382

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 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),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04497774  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03600874  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03055788  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02770846  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02559066  5   A  4   A -> 11   A 10   A (++++)
     6   0.02468448  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02432534  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02228377  4   A  4   A ->  8   A  8   A (+-+-)
     9   0.02143558  4   A  3   A -> 10   A 12   A (+-+-)
    10  -0.02108019  5   A  3   A -> 12   A 11   A (++++)

  RHF energy [au]:                    -76.046299238217
  MP2 correlation energy [au]:         -0.236596606826
  MP2 energy [au]:                    -76.282895845043

  D1(MP2)                =   0.00924579
  S2 matrix 1-norm       =   0.00659735
  S2 matrix inf-norm     =   0.02376072
  S2 diagnostic          =   0.00448793

  Largest S2 values (unique determinants):
     1   0.00470607  4   A ->  6   A
     2   0.00448074  3   A -> 12   A
     3   0.00419442  3   A ->  7   A
     4  -0.00418059  5   A -> 27   A
     5  -0.00416135  3   A -> 18   A
     6  -0.00389972  4   A -> 28   A
     7   0.00374211  3   A -> 29   A
     8   0.00351959  2   A -> 10   A
     9   0.00340658  3   A -> 21   A
    10   0.00333852  4   A -> 20   A

  D2(MP1) =   0.11084203

  CPHF: iter =  1 rms(P) = 0.0045792957 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021424069 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003463418 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000359482 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000076703 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010751 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000778 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000075 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000   0.0000000000   0.0000091473
       2   H   0.0000307882  -0.0000000000  -0.0000045736
       3   H  -0.0000307882  -0.0000000000  -0.0000045736

  Max Gradient     :   0.0000307882   0.0001000000  yes
  Max Displacement :   0.0001209411   0.0001000000  no
  Gradient*Displace:   0.0000000067   0.0001000000  yes

  taking step of size 0.000168

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.3993894871]
       2     H [    0.7465910399     0.0000000000    -0.1996947435]
       3     H [   -0.7465910399     0.0000000000    -0.1996947435]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54452
  Minimum orthogonalization residual = 0.0177179

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

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

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1994861599

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54452
  Minimum orthogonalization residual = 0.0177179
                127291 integrals
  iter     1 energy =  -76.0462992493 delta = 8.88940e-02
                127292 integrals
  iter     2 energy =  -76.0462994569 delta = 1.06740e-05
                127292 integrals
  iter     3 energy =  -76.0462994573 delta = 1.63564e-06
                127292 integrals
  iter     4 energy =  -76.0462994573 delta = 2.86811e-07
                127292 integrals
  iter     5 energy =  -76.0462994573 delta = 5.40531e-08
                127292 integrals
  iter     6 energy =  -76.0462994573 delta = 2.87867e-08

  HOMO is     5   A =  -0.500516
  LUMO is     6   A =   0.149785

  total scf energy =  -76.0462994573

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 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),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04497741  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03600678  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03055692  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02770880  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02558971  5   A  4   A -> 11   A 10   A (++++)
     6  -0.02468486  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02432583  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02228397  4   A  4   A ->  8   A  8   A (+-+-)
     9  -0.02143561  4   A  3   A -> 10   A 12   A (+-+-)
    10   0.02108051  5   A  3   A -> 12   A 11   A (++++)

  RHF energy [au]:                    -76.046299457311
  MP2 correlation energy [au]:         -0.236596390532
  MP2 energy [au]:                    -76.282895847843

  D1(MP2)                =   0.00924578
  S2 matrix 1-norm       =   0.00659679
  S2 matrix inf-norm     =   0.02376013
  S2 diagnostic          =   0.00448787

  Largest S2 values (unique determinants):
     1  -0.00470577  4   A ->  6   A
     2   0.00448067  3   A -> 12   A
     3  -0.00419474  3   A ->  7   A
     4  -0.00418055  5   A -> 27   A
     5  -0.00416133  3   A -> 18   A
     6  -0.00389958  4   A -> 28   A
     7  -0.00374206  3   A -> 29   A
     8   0.00351949  2   A -> 10   A
     9  -0.00340647  3   A -> 21   A
    10  -0.00333864  4   A -> 20   A

  D2(MP1) =   0.11084103

  CPHF: iter =  1 rms(P) = 0.0045788397 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021422380 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003463289 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000359508 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000076701 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010751 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000778 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000075 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000  -0.0000000000  -0.0000010795
       2   H  -0.0000009119  -0.0000000000   0.0000005398
       3   H   0.0000009119   0.0000000000   0.0000005398

  Max Gradient     :   0.0000010795   0.0001000000  yes
  Max Displacement :   0.0000019382   0.0001000000  yes
  Gradient*Displace:   0.0000000000   0.0001000000  yes

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

  Value of the MolecularEnergy:  -76.2828958478

  The external rank is 6
  Computing molecular hessian from 6 displacements:
  Starting at displacement: 0
  Hessian options: 
    displacement: 0.01 bohr
    gradient_accuracy: 1e-05 au
    eliminate_cubic_terms: yes
    only_totally_symmetric: no

  Beginning displacement 0:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54452
  Minimum orthogonalization residual = 0.0177179

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

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

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1994861599

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54452
  Minimum orthogonalization residual = 0.0177179
                127291 integrals
  iter     1 energy =  -76.0462992726 delta = 8.88949e-02
                127292 integrals
  iter     2 energy =  -76.0462994573 delta = 5.87550e-08
                127292 integrals
  iter     3 energy =  -76.0462994573 delta = 2.76826e-08
                127292 integrals
  iter     4 energy =  -76.0462994573 delta = 3.24535e-08

  HOMO is     5   A =  -0.500516
  LUMO is     6   A =   0.149785

  total scf energy =  -76.0462994573

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 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),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04497741  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03600678  4   A  4   A -> 10   A 10   A (+-+-)
     3   0.03055692  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02770880  3   A  3   A ->  8   A  8   A (+-+-)
     5   0.02558971  5   A  4   A -> 11   A 10   A (++++)
     6   0.02468486  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02432583  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02228397  4   A  4   A ->  8   A  8   A (+-+-)
     9  -0.02143561  4   A  3   A -> 10   A 12   A (+-+-)
    10  -0.02108052  5   A  3   A -> 12   A 11   A (++++)

  RHF energy [au]:                    -76.046299457311
  MP2 correlation energy [au]:         -0.236596390698
  MP2 energy [au]:                    -76.282895848009

  D1(MP2)                =   0.00924578
  S2 matrix 1-norm       =   0.00659679
  S2 matrix inf-norm     =   0.02376013
  S2 diagnostic          =   0.00448787

  Largest S2 values (unique determinants):
     1  -0.00470577  4   A ->  6   A
     2   0.00448067  3   A -> 12   A
     3  -0.00419474  3   A ->  7   A
     4  -0.00418055  5   A -> 27   A
     5  -0.00416133  3   A -> 18   A
     6  -0.00389958  4   A -> 28   A
     7  -0.00374206  3   A -> 29   A
     8   0.00351949  2   A -> 10   A
     9  -0.00340647  3   A -> 21   A
    10  -0.00333864  4   A -> 20   A

  D2(MP1) =   0.11084103

  CPHF: iter =  1 rms(P) = 0.0045788400 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021422378 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003463289 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000359508 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000076701 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010751 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000778 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000075 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000  -0.0000000000  -0.0000010796
       2   H  -0.0000009080   0.0000000000   0.0000005398
       3   H   0.0000009080   0.0000000000   0.0000005398

  Beginning displacement 1:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.55386
  Minimum orthogonalization residual = 0.0175635

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

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

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.2182786859

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.55386
  Minimum orthogonalization residual = 0.0175635
                127291 integrals
  iter     1 energy =  -76.0462768314 delta = 8.89915e-02
                127292 integrals
  iter     2 energy =  -76.0463481711 delta = 5.29122e-04
                127292 integrals
  iter     3 energy =  -76.0463493698 delta = 7.54074e-05
                127292 integrals
  iter     4 energy =  -76.0463494059 delta = 1.52932e-05
                127292 integrals
  iter     5 energy =  -76.0463494116 delta = 3.81146e-06
                127292 integrals
  iter     6 energy =  -76.0463494123 delta = 1.75115e-06
                127292 integrals
  iter     7 energy =  -76.0463494124 delta = 4.29576e-07
                127289 integrals
  iter     8 energy =  -76.0463494124 delta = 5.68577e-08
                127292 integrals
  iter     9 energy =  -76.0463494124 delta = 1.12650e-08

  HOMO is     5   A =  -0.500807
  LUMO is     6   A =   0.149909

  total scf energy =  -76.0463494124

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 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),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04495378  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03591507  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03050980  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02769004  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02554587  5   A  4   A -> 11   A 10   A (++++)
     6   0.02470326  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02435243  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02228355  4   A  4   A ->  8   A  8   A (+-+-)
     9   0.02144453  4   A  3   A -> 10   A 12   A (+-+-)
    10  -0.02109671  5   A  3   A -> 12   A 11   A (++++)

  RHF energy [au]:                    -76.046349412372
  MP2 correlation energy [au]:         -0.236533509718
  MP2 energy [au]:                    -76.282882922089

  D1(MP2)                =   0.00923137
  S2 matrix 1-norm       =   0.00656218
  S2 matrix inf-norm     =   0.02369973
  S2 diagnostic          =   0.00447770

  Largest S2 values (unique determinants):
     1   0.00467557  4   A ->  6   A
     2   0.00446008  3   A -> 12   A
     3   0.00421357  3   A ->  7   A
     4   0.00417732  5   A -> 27   A
     5   0.00415004  3   A -> 18   A
     6   0.00388953  4   A -> 28   A
     7  -0.00373532  3   A -> 29   A
     8  -0.00350643  2   A -> 10   A
     9  -0.00339921  3   A -> 21   A
    10  -0.00334691  4   A -> 20   A

  D2(MP1) =   0.11071578

  CPHF: iter =  1 rms(P) = 0.0045436865 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021250106 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003441773 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000358438 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000075982 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010669 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000773 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000074 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000  -0.0015188570
       2   H  -0.0022135605   0.0000000000   0.0007594285
       3   H   0.0022135605  -0.0000000000   0.0007594285

  Beginning displacement 2:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.55121
  Minimum orthogonalization residual = 0.0174645

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

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

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.2429290198

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.55121
  Minimum orthogonalization residual = 0.0174645
                127291 integrals
  iter     1 energy =  -76.0463361278 delta = 8.96026e-02
                127292 integrals
  iter     2 energy =  -76.0466065429 delta = 2.09817e-03
                127292 integrals
  iter     3 energy =  -76.0466128673 delta = 3.45774e-04
                127292 integrals
  iter     4 energy =  -76.0466131800 delta = 5.07953e-05
                127292 integrals
  iter     5 energy =  -76.0466132210 delta = 1.58613e-05
                127292 integrals
  iter     6 energy =  -76.0466132277 delta = 5.79021e-06
                127292 integrals
  iter     7 energy =  -76.0466132282 delta = 1.62260e-06
                127292 integrals
  iter     8 energy =  -76.0466132282 delta = 2.94381e-07
                127292 integrals
  iter     9 energy =  -76.0466132282 delta = 3.20260e-08

  HOMO is     5   A =  -0.500666
  LUMO is     6   A =   0.150509

  total scf energy =  -76.0466132282

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 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),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04493895  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03611883  4   A  4   A -> 10   A 10   A (+-+-)
     3   0.03059542  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02744500  3   A  3   A ->  8   A  8   A (+-+-)
     5   0.02564686  5   A  4   A -> 11   A 10   A (++++)
     6  -0.02466967  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02432392  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02220886  4   A  4   A ->  8   A  8   A (+-+-)
     9   0.02148725  4   A  3   A -> 10   A 12   A (+-+-)
    10   0.02106983  5   A  3   A -> 12   A 11   A (++++)

  RHF energy [au]:                    -76.046613228211
  MP2 correlation energy [au]:         -0.236237855936
  MP2 energy [au]:                    -76.282851084147

  D1(MP2)                =   0.00914752
  S2 matrix 1-norm       =   0.00656312
  S2 matrix inf-norm     =   0.02356322
  S2 diagnostic          =   0.00443733

  Largest S2 values (unique determinants):
     1  -0.00460486  4   A ->  6   A
     2   0.00436287  3   A -> 12   A
     3  -0.00420292  3   A ->  7   A
     4  -0.00417467  5   A -> 27   A
     5   0.00408877  3   A -> 18   A
     6   0.00388220  4   A -> 28   A
     7  -0.00371121  3   A -> 29   A
     8   0.00346633  2   A -> 10   A
     9   0.00339965  3   A -> 21   A
    10   0.00334800  4   A -> 20   A

  D2(MP1) =   0.11034551

  CPHF: iter =  1 rms(P) = 0.0045076285 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0020865717 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003361434 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000341831 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000072579 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010345 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000743 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000071 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000  -0.0066002602
       2   H  -0.0033285464  -0.0000000000   0.0033001301
       3   H   0.0033285464  -0.0000000000   0.0033001301

  Beginning displacement 3:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.5352
  Minimum orthogonalization residual = 0.0178772

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

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

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1806584084

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.5352
  Minimum orthogonalization residual = 0.0178772
                127284 integrals
  iter     1 energy =  -76.0458464713 delta = 8.80455e-02
                127292 integrals
  iter     2 energy =  -76.0462136911 delta = 2.06910e-03
                127291 integrals
  iter     3 energy =  -76.0462213433 delta = 3.29730e-04
                127292 integrals
  iter     4 energy =  -76.0462219426 delta = 5.97794e-05
                127291 integrals
  iter     5 energy =  -76.0462220431 delta = 1.97271e-05
                127291 integrals
  iter     6 energy =  -76.0462220679 delta = 1.21202e-05
                127292 integrals
  iter     7 energy =  -76.0462220686 delta = 1.86786e-06
                127291 integrals
  iter     8 energy =  -76.0462220687 delta = 4.19481e-07
                127292 integrals
  iter     9 energy =  -76.0462220687 delta = 5.96647e-08
                127292 integrals
  iter    10 energy =  -76.0462220687 delta = 1.97634e-08

  HOMO is     5   A =  -0.500224
  LUMO is     6   A =   0.149654

  total scf energy =  -76.0462220687

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 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),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04500091  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03609743  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03060346  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02772805  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02563313  5   A  4   A -> 11   A 10   A (++++)
     6   0.02466625  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02429945  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02228357  4   A  4   A ->  8   A  8   A (+-+-)
     9   0.02142583  4   A  3   A -> 10   A 12   A (+-+-)
    10  -0.02106413  5   A  3   A -> 12   A 11   A (++++)

  RHF energy [au]:                    -76.046222068686
  MP2 correlation energy [au]:         -0.236660921116
  MP2 energy [au]:                    -76.282882989802

  D1(MP2)                =   0.00926075
  S2 matrix 1-norm       =   0.00663208
  S2 matrix inf-norm     =   0.02382102
  S2 diagnostic          =   0.00449835

  Largest S2 values (unique determinants):
     1   0.00473661  4   A ->  6   A
     2  -0.00450135  3   A -> 12   A
     3   0.00418380  5   A -> 27   A
     4   0.00417602  3   A ->  7   A
     5   0.00417238  3   A -> 18   A
     6  -0.00390969  4   A -> 28   A
     7  -0.00374890  3   A -> 29   A
     8   0.00353260  2   A -> 10   A
     9  -0.00341372  3   A -> 21   A
    10  -0.00333018  4   A -> 20   A

  D2(MP1) =   0.11096836

  CPHF: iter =  1 rms(P) = 0.0046141744 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021596698 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003485379 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000360730 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000077437 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010833 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000782 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000076 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000   0.0014839676
       2   H   0.0021938988  -0.0000000000  -0.0007419838
       3   H  -0.0021938988   0.0000000000  -0.0007419838

  Beginning displacement 4:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.5378
  Minimum orthogonalization residual = 0.0179777

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

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

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1562787929

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.5378
  Minimum orthogonalization residual = 0.0179777
                127291 integrals
  iter     1 energy =  -76.0456234868 delta = 8.82821e-02
                127292 integrals
  iter     2 energy =  -76.0458864517 delta = 1.99074e-03
                127292 integrals
  iter     3 energy =  -76.0458927088 delta = 3.39556e-04
                127292 integrals
  iter     4 energy =  -76.0458930241 delta = 4.91282e-05
                127292 integrals
  iter     5 energy =  -76.0458930676 delta = 1.54230e-05
                127292 integrals
  iter     6 energy =  -76.0458930774 delta = 7.22316e-06
                127292 integrals
  iter     7 energy =  -76.0458930780 delta = 1.72134e-06
                127292 integrals
  iter     8 energy =  -76.0458930780 delta = 2.95521e-07
                127292 integrals
  iter     9 energy =  -76.0458930780 delta = 3.28095e-08

  HOMO is     5   A =  -0.500372
  LUMO is     6   A =   0.149056

  total scf energy =  -76.0458930780

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 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),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04501506  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03589322  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03051757  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02796659  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02553157  5   A  4   A -> 11   A 10   A (++++)
     6  -0.02469970  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02432805  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02235699  4   A  4   A ->  8   A  8   A (+-+-)
     9  -0.02138359  4   A  3   A -> 10   A 12   A (+-+-)
    10  -0.02115968  3   A  3   A ->  7   A  7   A (+-+-)

  RHF energy [au]:                    -76.045893077986
  MP2 correlation energy [au]:         -0.236958674000
  MP2 energy [au]:                    -76.282851751986

  D1(MP2)                =   0.00934621
  S2 matrix 1-norm       =   0.00662859
  S2 matrix inf-norm     =   0.02395803
  S2 diagnostic          =   0.00453941

  Largest S2 values (unique determinants):
     1   0.00480645  4   A ->  6   A
     2   0.00459947  3   A -> 12   A
     3   0.00423226  3   A -> 18   A
     4  -0.00418752  3   A ->  7   A
     5   0.00418634  5   A -> 27   A
     6  -0.00391719  4   A -> 28   A
     7  -0.00377282  3   A -> 29   A
     8  -0.00357232  2   A -> 10   A
     9  -0.00341506  3   A -> 21   A
    10  -0.00332589  4   A -> 20   A

  D2(MP1) =   0.11134125

  CPHF: iter =  1 rms(P) = 0.0046506073 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021986458 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003566744 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000377979 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000080975 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000011168 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000815 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000079 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000  -0.0000000000   0.0064740976
       2   H   0.0031997251   0.0000000000  -0.0032370488
       3   H  -0.0031997251   0.0000000000  -0.0032370488

  Beginning displacement 5:
  Displacement is B1 in c2v.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54453
  Minimum orthogonalization residual = 0.0177092

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    22456 Bytes
  Total memory used per node:     274856 Bytes
  Memory required for one pass:   274856 Bytes
  Minimum memory required:        81896 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     30       13       5  
   nocc   nvir   nfzc   nfzv
    5      25     0      0   

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

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1997559131

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.54453
  Minimum orthogonalization residual = 0.0177092
                127291 integrals
  iter     1 energy =  -76.0456829473 delta = 8.97621e-02
                127292 integrals
  iter     2 energy =  -76.0462240940 delta = 2.37345e-03
                127290 integrals
  iter     3 energy =  -76.0462353087 delta = 3.75697e-04
                127292 integrals
  iter     4 energy =  -76.0462361693 delta = 6.47841e-05
                127292 integrals
  iter     5 energy =  -76.0462362763 delta = 1.98067e-05
                127292 integrals
  iter     6 energy =  -76.0462362992 delta = 1.01245e-05
                127292 integrals
  iter     7 energy =  -76.0462363002 delta = 2.12405e-06
                127292 integrals
  iter     8 energy =  -76.0462363002 delta = 4.64694e-07
                127292 integrals
  iter     9 energy =  -76.0462363002 delta = 9.66044e-08
                127292 integrals
  iter    10 energy =  -76.0462363002 delta = 2.79211e-08

  HOMO is     5   A =  -0.500520
  LUMO is     6   A =   0.149770

  total scf energy =  -76.0462363002

  Memory used for integral intermediates: 871938 Bytes
  Memory used for integral storage:       15449059 Bytes
  Size of global distributed array:       180000 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 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),  2.2% complete
    working on shell pair (  3   2), 11.1% complete
    working on shell pair (  5   1), 20.0% complete
    working on shell pair (  6   3), 28.9% complete
    working on shell pair (  7   4), 37.8% complete
    working on shell pair (  8   4), 46.7% complete
    working on shell pair (  9   3), 55.6% complete
    working on shell pair ( 10   1), 64.4% complete
    working on shell pair ( 10   9), 73.3% complete
    working on shell pair ( 11   6), 82.2% complete
    working on shell pair ( 12   2), 91.1% complete
    working on shell pair ( 12  10), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.04497634  5   A  5   A -> 11   A 11   A (+-+-)
     2  -0.03600043  4   A  4   A -> 10   A 10   A (+-+-)
     3  -0.03055327  5   A  4   A -> 11   A 10   A (+-+-)
     4  -0.02767174  3   A  3   A ->  8   A  8   A (+-+-)
     5  -0.02558655  5   A  4   A -> 11   A 10   A (++++)
     6   0.02468197  5   A  3   A -> 11   A 12   A (+-+-)
     7  -0.02432165  3   A  3   A -> 12   A 12   A (+-+-)
     8  -0.02229306  4   A  4   A ->  8   A  8   A (+-+-)
     9   0.02143052  4   A  3   A -> 10   A 12   A (+-+-)
    10  -0.02107784  5   A  3   A -> 12   A 11   A (++++)

  RHF energy [au]:                    -76.046236300233
  MP2 correlation energy [au]:         -0.236596175724
  MP2 energy [au]:                    -76.282832475957

  D1(MP2)                =   0.00925335
  S2 matrix 1-norm       =   0.00660836
  S2 matrix inf-norm     =   0.02433743
  S2 diagnostic          =   0.00448833

  Largest S2 values (unique determinants):
     1  -0.00470503  4   A ->  6   A
     2  -0.00448000  3   A -> 12   A
     3   0.00419457  3   A ->  7   A
     4  -0.00418047  5   A -> 27   A
     5  -0.00415731  3   A -> 18   A
     6  -0.00389976  4   A -> 28   A
     7  -0.00374096  3   A -> 29   A
     8   0.00351868  2   A -> 10   A
     9  -0.00340671  3   A -> 21   A
    10   0.00333910  4   A -> 20   A

  D2(MP1) =   0.11088509

  CPHF: iter =  1 rms(P) = 0.0045794551 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0021437757 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0003465213 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000359831 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000076736 eps = 0.0000000100
  CPHF: iter =  6 rms(P) = 0.0000010766 eps = 0.0000000100
  CPHF: iter =  7 rms(P) = 0.0000000789 eps = 0.0000000100
  CPHF: iter =  8 rms(P) = 0.0000000081 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0093904938  -0.0000000000  -0.0001630553
       2   H  -0.0047742325   0.0000000000   0.0038495927
       3   H  -0.0046162614   0.0000000000  -0.0036865374
  The external rank is 6

  Frequencies (cm-1; negative is imaginary):
  A1
     1  3909.84
     2  1667.02

  B1
     3  4017.79

  THERMODYNAMIC ANALYSIS:

  Contributions to the nonelectronic enthalpy at 298.15 K:
                     kJ/mol       kcal/mol
    E0vib        =   57.3888      13.7162
    Evib(T)      =    0.0064       0.0015
    Erot(T)      =    3.7185       0.8887
    Etrans(T)    =    3.7185       0.8887
    PV(T)        =    2.4790       0.5925
    Total nonelectronic enthalpy:
    H_nonel(T)   =   67.3110      16.0877

  Contributions to the entropy at 298.15 K and 1.0 atm:
                     J/(mol*K)    cal/(mol*K)
    S_trans(T,P) =  144.8020      34.6085
    S_rot(T)     =   43.7683      10.4609
    S_vib(T)     =    0.0241       0.0058
    S_el         =    0.0000       0.0000
    Total entropy:
    S_total(T,P) =  188.5944      45.0751
  
  Various data used for thermodynamic analysis:
  
  Nonlinear molecule
  Principal moments of inertia (amu*angstrom^2): 0.64246, 1.12352, 1.76598
  Point group: c2v
  Order of point group: 4
  Rotational symmetry number: 2
  Rotational temperatures (K): 37.7522, 21.5877, 13.7342
  Electronic degeneracy: 1

  MBPT2:
    Function Parameters:
      value_accuracy    = 5.739996e-07 (1.000000e-06)
      gradient_accuracy = 0.000000e+00 (4.622720e-08)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04) (computed)

    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 = c1
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [   -0.0000000000    -0.0000000000     0.3993894871]
           2     H [    0.7465910399     0.0000000000    -0.1996947435]
           3     H [   -0.7465910399     0.0000000000    -0.1996947435]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     0.95724    1    2         O-H
        STRE       s2     0.95724    1    3         O-H
      Bends:
        BEND       b1   102.51106    2    1    3      H-O-H

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

    GaussianBasisSet:
      nbasis = 30
      nshell = 13
      nprim  = 24
      name = "6-311G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 5.739996e-09 (1.000000e-08)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule<Molecule>: (
          symmetry = c1
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [   -0.0000000000    -0.0000000000     0.3993894871]
             2     H [    0.7465910399     0.0000000000    -0.1996947435]
             3     H [   -0.7465910399     0.0000000000    -0.1996947435]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 30
        nshell = 13
        nprim  = 24
        name = "6-311G**"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

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


  The following keywords in "h2ofrq_mp2006311gssc2voptfrq.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                         CPU  Wall
mpqc:                                  13.79 14.87
  calc:                                 6.23  6.75
    mp2-mem:                            6.19  6.71
      Laj:                              0.38  0.47
        make_gmat for Laj:              0.35  0.43
          gmat:                         0.35  0.43
      Pab and Wab:                      0.00  0.00
      Pkj and Wkj:                      0.11  0.13
        make_gmat for Wkj:              0.05  0.07
          gmat:                         0.05  0.07
      cphf:                             0.59  0.62
        gmat:                           0.54  0.57
      hcore contrib.:                   0.10  0.10
      mp2 passes:                       2.28  2.35
        1. q.b.t.:                      0.04  0.03
        2. q.b.t.:                      0.01  0.02
        3. q.t.:                        0.03  0.03
        3.qbt+4.qbt+non-sep contrib.:   1.17  1.22
        4. q.t.:                        0.02  0.02
        Pab and Wab:                    0.09  0.08
        Pkj and Wkj:                    0.01  0.02
        Waj and Laj:                    0.01  0.02
        compute ecorr:                  0.00  0.01
        divide (ia|jb)'s:               0.02  0.00
        erep+1.qt+2.qt:                 0.88  0.90
      overlap contrib.:                 0.02  0.03
      sep 2PDM contrib.:                0.77  0.98
      vector:                           1.31  1.39
        density:                        0.02  0.02
        evals:                          0.06  0.08
        extrap:                         0.06  0.08
        fock:                           0.95  1.02
          accum:                        0.00  0.00
          ao_gmat:                      0.89  0.98
            start thread:               0.89  0.86
            stop thread:                0.00  0.10
          init pmax:                    0.01  0.00
          local data:                   0.00  0.01
          setup:                        0.00  0.00
          sum:                          0.00  0.00
          symm:                         0.03  0.02
        vector:                         0.03  0.02
          density:                      0.00  0.00
          evals:                        0.00  0.00
          extrap:                       0.01  0.00
          fock:                         0.01  0.01
            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:                      0.00  0.00
            sum:                        0.00  0.00
            symm:                       0.00  0.00
  hessian:                              7.41  7.97
    mp2-mem:                            7.38  7.93
      Laj:                              0.48  0.57
        make_gmat for Laj:              0.42  0.52
          gmat:                         0.42  0.52
      Pab and Wab:                      0.00  0.00
      Pkj and Wkj:                      0.18  0.16
        make_gmat for Wkj:              0.11  0.09
          gmat:                         0.11  0.09
      cphf:                             0.68  0.74
        gmat:                           0.62  0.68
      hcore contrib.:                   0.12  0.12
      mp2 passes:                       2.77  2.82
        1. q.b.t.:                      0.04  0.03
        2. q.b.t.:                      0.02  0.03
        3. q.t.:                        0.03  0.03
        3.qbt+4.qbt+non-sep contrib.:   1.40  1.46
        4. q.t.:                        0.03  0.03
        Pab and Wab:                    0.09  0.09
        Pkj and Wkj:                    0.03  0.02
        Waj and Laj:                    0.02  0.02
        compute ecorr:                  0.00  0.01
        divide (ia|jb)'s:               0.01  0.00
        erep+1.qt+2.qt:                 1.09  1.07
      overlap contrib.:                 0.02  0.03
      sep 2PDM contrib.:                0.92  1.18
      vector:                           1.41  1.54
        density:                        0.02  0.02
        evals:                          0.08  0.09
        extrap:                         0.05  0.08
        fock:                           1.04  1.14
          accum:                        0.00  0.00
          ao_gmat:                      0.97  1.10
            start thread:               0.97  0.97
            stop thread:                0.00  0.12
          init pmax:                    0.00  0.00
          local data:                   0.02  0.01
          setup:                        0.02  0.00
          sum:                          0.00  0.00
          symm:                         0.02  0.02
  input:                                0.14  0.14

  End Time: Sat Apr  6 13:35:17 2002

