
                    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 13:35:18 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/sto-3g.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 = 7
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = h2ofrq_mp200sto3gc1optfrq
    restart_file  = h2ofrq_mp200sto3gc1optfrq.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:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

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

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  Using guess wavefunction as starting vector

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

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

      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

  nuclear repulsion energy =    9.1571164588

                   733 integrals
  iter     1 energy =  -74.9607024827 delta = 7.72168e-01
                   733 integrals
  iter     2 energy =  -74.9607024827 delta = 6.14966e-10

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

  total scf energy =  -74.9607024827

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 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), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.05481866  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.03186323  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.03140095  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03056878  3   A  3   A ->  6   A  6   A (+-+-)
     5  -0.02802046  4   A  4   A ->  7   A  7   A (+-+-)
     6  -0.02720709  2   A  2   A ->  6   A  6   A (+-+-)
     7  -0.02397865  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02153057  4   A  2   A ->  6   A  6   A (+-+-)
     9  -0.01973867  5   A  5   A ->  6   A  6   A (+-+-)
    10  -0.01868584  4   A  3   A ->  7   A  6   A (+-+-)

  RHF energy [au]:                    -74.960702482710
  MP2 correlation energy [au]:         -0.035043444833
  MP2 energy [au]:                    -74.995745927543

  D1(MP2)                =   0.00619445
  S2 matrix 1-norm       =   0.00705024
  S2 matrix inf-norm     =   0.00612560
  S2 diagnostic          =   0.00213415

  Largest S2 values (unique determinants):
     1   0.00612560  4   A ->  6   A
     2   0.00267857  3   A ->  7   A
     3   0.00092097  2   A ->  6   A
     4   0.00000367  1   A ->  6   A
     5  -0.00000000  4   A ->  7   A
     6  -0.00000000  2   A ->  7   A
     7   0.00000000  3   A ->  6   A
     8   0.00000000  1   A ->  7   A
     9   0.00000000  5   A ->  6   A
    10   0.00000000  5   A ->  7   A

  D2(MP1) =   0.07895280

  CPHF: iter =  1 rms(P) = 0.0027245993 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0001461834 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000006031 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000   0.0000000000  -0.1043510724
       2   H  -0.0273216636   0.0000000000   0.0521755362
       3   H   0.0273216636   0.0000000000   0.0521755362

  Max Gradient     :   0.1043510724   0.0001000000  no
  Max Displacement :   0.1488884722   0.0001000000  no
  Gradient*Displace:   0.0238906106   0.0001000000  no

  taking step of size 0.273518

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4481613361]
       2     H [    0.7896469990     0.0000000000    -0.2240806681]
       3     H [   -0.7896469990     0.0000000000    -0.2240806681]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.85038
  Minimum orthogonalization residual = 0.3942

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

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

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.4994987009

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.85038
  Minimum orthogonalization residual = 0.3942
                   733 integrals
  iter     1 energy =  -74.9508187755 delta = 7.64023e-01
                   733 integrals
  iter     2 energy =  -74.9599802803 delta = 4.28595e-02
                   733 integrals
  iter     3 energy =  -74.9611578756 delta = 1.56935e-02
                   733 integrals
  iter     4 energy =  -74.9613241417 delta = 7.41494e-03
                   733 integrals
  iter     5 energy =  -74.9613298663 delta = 1.10539e-03
                   733 integrals
  iter     6 energy =  -74.9613301112 delta = 2.72229e-04
                   733 integrals
  iter     7 energy =  -74.9613301112 delta = 1.51422e-06

  HOMO is     5   A =  -0.391482
  LUMO is     6   A =   0.539403

  total scf energy =  -74.9613301112

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 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), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06536758  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04381986  4   A  4   A ->  6   A  6   A (+-+-)
     3   0.04247479  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03283815  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.03148362  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02786036  2   A  2   A ->  6   A  6   A (+-+-)
     7  -0.02406719  3   A  2   A ->  7   A  6   A (+-+-)
     8   0.02235936  4   A  3   A ->  7   A  6   A (+-+-)
     9   0.02150448  4   A  2   A ->  6   A  6   A (+-+-)
    10  -0.02011542  4   A  3   A ->  7   A  6   A (++++)

  RHF energy [au]:                    -74.961330111246
  MP2 correlation energy [au]:         -0.043544241417
  MP2 energy [au]:                    -75.004874352663

  D1(MP2)                =   0.00745342
  S2 matrix 1-norm       =   0.00784567
  S2 matrix inf-norm     =   0.00744272
  S2 diagnostic          =   0.00258124

  Largest S2 values (unique determinants):
     1  -0.00744272  4   A ->  6   A
     2   0.00332784  3   A ->  7   A
     3  -0.00039919  2   A ->  6   A
     4  -0.00000376  1   A ->  6   A
     5  -0.00000000  4   A ->  7   A
     6  -0.00000000  3   A ->  6   A
     7   0.00000000  2   A ->  7   A
     8  -0.00000000  5   A ->  7   A
     9  -0.00000000  5   A ->  6   A
    10  -0.00000000  1   A ->  7   A

  D2(MP1) =   0.09410996

  CPHF: iter =  1 rms(P) = 0.0037342977 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0004164707 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000711 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000   0.0000000000   0.0198561222
       2   H   0.0216675571   0.0000000000  -0.0099280611
       3   H  -0.0216675571  -0.0000000000  -0.0099280611

  Max Gradient     :   0.0216675571   0.0001000000  no
  Max Displacement :   0.0663291257   0.0001000000  no
  Gradient*Displace:   0.0026380642   0.0001000000  no

  taking step of size 0.080566

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4523599771]
       2     H [    0.7545471347     0.0000000000    -0.2261799886]
       3     H [   -0.7545471347     0.0000000000    -0.2261799886]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88917
  Minimum orthogonalization residual = 0.380095

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

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

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.6942610115

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88917
  Minimum orthogonalization residual = 0.380095
                   733 integrals
  iter     1 energy =  -74.9637391968 delta = 7.80779e-01
                   733 integrals
  iter     2 energy =  -74.9640405302 delta = 6.14673e-03
                   733 integrals
  iter     3 energy =  -74.9640585642 delta = 1.25046e-03
                   733 integrals
  iter     4 energy =  -74.9640601070 delta = 4.58261e-04
                   733 integrals
  iter     5 energy =  -74.9640602204 delta = 1.54118e-04
                   733 integrals
  iter     6 energy =  -74.9640602311 delta = 6.51272e-05
                   733 integrals
  iter     7 energy =  -74.9640602311 delta = 6.88700e-09

  HOMO is     5   A =  -0.393978
  LUMO is     6   A =   0.563648

  total scf energy =  -74.9640602311

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 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), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06422900  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04146946  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.04079456  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03244808  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02939765  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02775642  2   A  2   A ->  6   A  6   A (+-+-)
     7   0.02386669  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02087254  4   A  3   A ->  7   A  6   A (+-+-)
     9   0.02067151  4   A  2   A ->  6   A  6   A (+-+-)
    10   0.01992201  4   A  3   A ->  7   A  6   A (++++)

  RHF energy [au]:                    -74.964060231058
  MP2 correlation energy [au]:         -0.042013329982
  MP2 energy [au]:                    -75.006073561040

  D1(MP2)                =   0.00682638
  S2 matrix 1-norm       =   0.00721903
  S2 matrix inf-norm     =   0.00681468
  S2 diagnostic          =   0.00241892

  Largest S2 values (unique determinants):
     1  -0.00681468  4   A ->  6   A
     2  -0.00345145  3   A ->  7   A
     3  -0.00039943  2   A ->  6   A
     4  -0.00000492  1   A ->  6   A
     5  -0.00000000  4   A ->  7   A
     6  -0.00000000  2   A ->  7   A
     7   0.00000000  3   A ->  6   A
     8  -0.00000000  5   A ->  6   A
     9   0.00000000  5   A ->  7   A
    10  -0.00000000  1   A ->  7   A

  D2(MP1) =   0.09184844

  CPHF: iter =  1 rms(P) = 0.0033350279 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003843243 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000415 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000  -0.0000000000   0.0051437290
       2   H  -0.0017318901   0.0000000000  -0.0025718645
       3   H   0.0017318901  -0.0000000000  -0.0025718645

  Max Gradient     :   0.0051437290   0.0001000000  no
  Max Displacement :   0.0120367589   0.0001000000  no
  Gradient*Displace:   0.0001341252   0.0001000000  no

  taking step of size 0.022750

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4460204515]
       2     H [    0.7609167137    -0.0000000000    -0.2230102257]
       3     H [   -0.7609167137    -0.0000000000    -0.2230102257]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88624
  Minimum orthogonalization residual = 0.378909

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

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

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.7041635390

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88624
  Minimum orthogonalization residual = 0.378909
                   733 integrals
  iter     1 energy =  -74.9644790370 delta = 7.79397e-01
                   733 integrals
  iter     2 energy =  -74.9645130048 delta = 2.48642e-03
                   733 integrals
  iter     3 energy =  -74.9645209615 delta = 1.56206e-03
                   733 integrals
  iter     4 energy =  -74.9645211818 delta = 2.67611e-04
                   733 integrals
  iter     5 energy =  -74.9645211846 delta = 2.41857e-05
                   731 integrals
  iter     6 energy =  -74.9645211847 delta = 3.27924e-06
                   733 integrals
  iter     7 energy =  -74.9645211847 delta = 2.81283e-09

  HOMO is     5   A =  -0.393301
  LUMO is     6   A =   0.563442

  total scf energy =  -74.9645211847

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 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), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06361788  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04097219  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.04027476  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03218469  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02971002  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02772181  2   A  2   A ->  6   A  6   A (+-+-)
     7   0.02390237  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02089459  4   A  3   A ->  7   A  6   A (+-+-)
     9   0.02085036  4   A  2   A ->  6   A  6   A (+-+-)
    10   0.01938017  4   A  3   A ->  7   A  6   A (++++)

  RHF energy [au]:                    -74.964521184694
  MP2 correlation energy [au]:         -0.041614799011
  MP2 energy [au]:                    -75.006135983705

  D1(MP2)                =   0.00684648
  S2 matrix 1-norm       =   0.00713651
  S2 matrix inf-norm     =   0.00684027
  S2 diagnostic          =   0.00240986

  Largest S2 values (unique determinants):
     1  -0.00684027  4   A ->  6   A
     2  -0.00334662  3   A ->  7   A
     3  -0.00029155  2   A ->  6   A
     4  -0.00000469  1   A ->  6   A
     5  -0.00000000  4   A ->  7   A
     6   0.00000000  3   A ->  6   A
     7   0.00000000  2   A ->  7   A
     8  -0.00000000  5   A ->  6   A
     9   0.00000000  5   A ->  7   A
    10  -0.00000000  1   A ->  7   A

  D2(MP1) =   0.09111578

  CPHF: iter =  1 rms(P) = 0.0033314085 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003659506 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000267 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000  -0.0005227565
       2   H  -0.0000161327  -0.0000000000   0.0002613783
       3   H   0.0000161327  -0.0000000000   0.0002613783

  Max Gradient     :   0.0005227565   0.0001000000  no
  Max Displacement :   0.0008612775   0.0001000000  no
  Gradient*Displace:   0.0000006595   0.0001000000  yes

  taking step of size 0.001516

  MBPT2: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c1
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     O [   -0.0000000000    -0.0000000000     0.4464762200]
       2     H [    0.7606568325    -0.0000000000    -0.2232381100]
       3     H [   -0.7606568325    -0.0000000000    -0.2232381100]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88621
  Minimum orthogonalization residual = 0.379085

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

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

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.7021675375

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88621
  Minimum orthogonalization residual = 0.379085
                   733 integrals
  iter     1 energy =  -74.9644822329 delta = 7.78480e-01
                   733 integrals
  iter     2 energy =  -74.9644824367 delta = 2.03721e-04
                   733 integrals
  iter     3 energy =  -74.9644824746 delta = 9.55177e-05
                   733 integrals
  iter     4 energy =  -74.9644824781 delta = 3.46343e-05
                   733 integrals
  iter     5 energy =  -74.9644824782 delta = 3.92881e-06
                   733 integrals
  iter     6 energy =  -74.9644824782 delta = 6.15922e-07

  HOMO is     5   A =  -0.393337
  LUMO is     6   A =   0.563311

  total scf energy =  -74.9644824782

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 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), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06367087  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04102349  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.04032414  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03220711  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02969912  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02772497  2   A  2   A ->  6   A  6   A (+-+-)
     7   0.02390095  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02090227  4   A  3   A ->  7   A  6   A (+-+-)
     9   0.02084208  4   A  2   A ->  6   A  6   A (+-+-)
    10   0.01942186  4   A  3   A ->  7   A  6   A (++++)

  RHF energy [au]:                    -74.964482478211
  MP2 correlation energy [au]:         -0.041653832420
  MP2 energy [au]:                    -75.006136310631

  D1(MP2)                =   0.00684862
  S2 matrix 1-norm       =   0.00714639
  S2 matrix inf-norm     =   0.00684206
  S2 diagnostic          =   0.00241141

  Largest S2 values (unique determinants):
     1  -0.00684206  4   A ->  6   A
     2  -0.00335344  3   A ->  7   A
     3  -0.00029963  2   A ->  6   A
     4  -0.00000470  1   A ->  6   A
     5   0.00000000  3   A ->  6   A
     6  -0.00000000  2   A ->  7   A
     7  -0.00000000  4   A ->  7   A
     8  -0.00000000  1   A ->  7   A
     9   0.00000000  5   A ->  7   A
    10  -0.00000000  5   A ->  6   A

  D2(MP1) =   0.09118486

  CPHF: iter =  1 rms(P) = 0.0033340799 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003675127 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000215 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000   0.0000140350
       2   H   0.0000126351   0.0000000000  -0.0000070175
       3   H  -0.0000126351  -0.0000000000  -0.0000070175

  Max Gradient     :   0.0000140350   0.0001000000  yes
  Max Displacement :   0.0000301392   0.0001000000  yes
  Gradient*Displace:   0.0000000009   0.0001000000  yes

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

  Value of the MolecularEnergy:  -75.0061363106

  The external rank is 6
  Computing molecular hessian from 7 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 A in c1.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88621
  Minimum orthogonalization residual = 0.379085

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

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

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.7021675375

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88621
  Minimum orthogonalization residual = 0.379085
                   733 integrals
  iter     1 energy =  -74.9644824782 delta = 7.78557e-01
                   733 integrals
  iter     2 energy =  -74.9644824782 delta = 1.36798e-15

  HOMO is     5   A =  -0.393337
  LUMO is     6   A =   0.563311

  total scf energy =  -74.9644824782

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 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), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06367087  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04102349  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.04032414  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03220711  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02969912  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02772497  2   A  2   A ->  6   A  6   A (+-+-)
     7   0.02390095  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02090227  4   A  3   A ->  7   A  6   A (+-+-)
     9   0.02084208  4   A  2   A ->  6   A  6   A (+-+-)
    10   0.01942186  4   A  3   A ->  7   A  6   A (++++)

  RHF energy [au]:                    -74.964482478210
  MP2 correlation energy [au]:         -0.041653832420
  MP2 energy [au]:                    -75.006136310631

  D1(MP2)                =   0.00684862
  S2 matrix 1-norm       =   0.00714639
  S2 matrix inf-norm     =   0.00684206
  S2 diagnostic          =   0.00241141

  Largest S2 values (unique determinants):
     1  -0.00684206  4   A ->  6   A
     2  -0.00335344  3   A ->  7   A
     3  -0.00029963  2   A ->  6   A
     4  -0.00000470  1   A ->  6   A
     5  -0.00000000  4   A ->  7   A
     6   0.00000000  3   A ->  6   A
     7   0.00000000  2   A ->  7   A
     8  -0.00000000  5   A ->  6   A
     9   0.00000000  5   A ->  7   A
    10  -0.00000000  1   A ->  7   A

  D2(MP1) =   0.09118486

  CPHF: iter =  1 rms(P) = 0.0033340799 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003675127 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000000215 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0000000000   0.0000000000   0.0000140350
       2   H   0.0000126351  -0.0000000000  -0.0000070175
       3   H  -0.0000126351  -0.0000000000  -0.0000070175

  Beginning displacement 1:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88311
  Minimum orthogonalization residual = 0.379967

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

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

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.6885111263

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88311
  Minimum orthogonalization residual = 0.379967
                   733 integrals
  iter     1 energy =  -74.9643665796 delta = 7.78430e-01
                   733 integrals
  iter     2 energy =  -74.9643762880 delta = 8.88466e-04
                   733 integrals
  iter     3 energy =  -74.9643769078 delta = 2.51154e-04
                   733 integrals
  iter     4 energy =  -74.9643769555 delta = 8.83406e-05
                   733 integrals
  iter     5 energy =  -74.9643769582 delta = 2.77534e-05
                   733 integrals
  iter     6 energy =  -74.9643769583 delta = 4.53044e-06
                   733 integrals
  iter     7 energy =  -74.9643769583 delta = 5.78133e-07
                   733 integrals
  iter     8 energy =  -74.9643769583 delta = 1.73384e-07
                   733 integrals
  iter     9 energy =  -74.9643769583 delta = 1.04820e-08

  HOMO is     5   A =  -0.393090
  LUMO is     6   A =   0.561420

  total scf energy =  -74.9643769583

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 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), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06366996  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04117606  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.04035043  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03219221  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02990359  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02771841  2   A  2   A ->  6   A  6   A (+-+-)
     7   0.02388664  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02096024  4   A  3   A ->  7   A  6   A (+-+-)
     9   0.02089694  4   A  2   A ->  6   A  6   A (+-+-)
    10   0.01939019  4   A  3   A ->  7   A  6   A (++++)

  RHF energy [au]:                    -74.964376958282
  MP2 correlation energy [au]:         -0.041730803958
  MP2 energy [au]:                    -75.006107762240

  D1(MP2)                =   0.00689441
  S2 matrix 1-norm       =   0.00726613
  S2 matrix inf-norm     =   0.00703784
  S2 diagnostic          =   0.00242214

  Largest S2 values (unique determinants):
     1  -0.00688660  4   A ->  6   A
     2  -0.00333577  3   A ->  7   A
     3  -0.00029113  2   A ->  6   A
     4   0.00015124  4   A ->  7   A
     5  -0.00008380  3   A ->  6   A
     6  -0.00001122  2   A ->  7   A
     7  -0.00000459  1   A ->  6   A
     8   0.00000017  1   A ->  7   A
     9  -0.00000000  5   A ->  6   A
    10   0.00000000  5   A ->  7   A

  D2(MP1) =   0.09131712

  CPHF: iter =  1 rms(P) = 0.0033613909 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003681602 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000003909 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000207 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000000015 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0048799406  -0.0000000000   0.0007356636
       2   H  -0.0005095053   0.0000000000   0.0017686842
       3   H  -0.0043704354  -0.0000000000  -0.0025043478

  Beginning displacement 2:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88633
  Minimum orthogonalization residual = 0.379734

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

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

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.6939359386

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88633
  Minimum orthogonalization residual = 0.379734
                   733 integrals
  iter     1 energy =  -74.9642475896 delta = 7.78436e-01
                   733 integrals
  iter     2 energy =  -74.9642564765 delta = 1.09289e-03
                   733 integrals
  iter     3 energy =  -74.9642583651 delta = 6.81815e-04
                   733 integrals
  iter     4 energy =  -74.9642584548 delta = 1.82099e-04
                   733 integrals
  iter     5 energy =  -74.9642584554 delta = 1.12371e-05
                   733 integrals
  iter     6 energy =  -74.9642584554 delta = 1.04644e-06
                   733 integrals
  iter     7 energy =  -74.9642584554 delta = 3.16863e-07
                   733 integrals
  iter     8 energy =  -74.9642584554 delta = 6.61482e-08

  HOMO is     5   A =  -0.393528
  LUMO is     6   A =   0.562648

  total scf energy =  -74.9642584554

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 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), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06384875  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04131284  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.04044322  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03226761  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02969627  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02771455  2   A  2   A ->  6   A  6   A (+-+-)
     7   0.02382350  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02082291  4   A  3   A ->  7   A  6   A (+-+-)
     9   0.02075316  4   A  2   A ->  6   A  6   A (+-+-)
    10   0.01962031  4   A  3   A ->  7   A  6   A (++++)

  RHF energy [au]:                    -74.964258455386
  MP2 correlation energy [au]:         -0.041833649435
  MP2 energy [au]:                    -75.006092104820

  D1(MP2)                =   0.00685601
  S2 matrix 1-norm       =   0.00731166
  S2 matrix inf-norm     =   0.00706399
  S2 diagnostic          =   0.00241821

  Largest S2 values (unique determinants):
     1  -0.00684408  4   A ->  6   A
     2  -0.00338484  3   A ->  7   A
     3  -0.00033945  2   A ->  6   A
     4   0.00021991  4   A ->  7   A
     5  -0.00012339  3   A ->  6   A
     6  -0.00001412  2   A ->  7   A
     7  -0.00000475  1   A ->  6   A
     8   0.00000024  1   A ->  7   A
     9  -0.00000000  5   A ->  6   A
    10   0.00000000  5   A ->  7   A

  D2(MP1) =   0.09156063

  CPHF: iter =  1 rms(P) = 0.0033448014 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003749243 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000005463 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000267 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000000012 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0069068987  -0.0000000000   0.0023940845
       2   H  -0.0034915174   0.0000000000   0.0018572904
       3   H  -0.0034153813  -0.0000000000  -0.0042513749

  Beginning displacement 3:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.89084
  Minimum orthogonalization residual = 0.375915

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

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

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.7424353726

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.89084
  Minimum orthogonalization residual = 0.375915
                   733 integrals
  iter     1 energy =  -74.9648832966 delta = 7.79536e-01
                   733 integrals
  iter     2 energy =  -74.9649355542 delta = 3.24751e-03
                   733 integrals
  iter     3 energy =  -74.9649421022 delta = 1.18353e-03
                   733 integrals
  iter     4 energy =  -74.9649429355 delta = 5.21698e-04
                   733 integrals
  iter     5 energy =  -74.9649429638 delta = 8.18713e-05
                   733 integrals
  iter     6 energy =  -74.9649429647 delta = 1.56402e-05
                   733 integrals
  iter     7 energy =  -74.9649429647 delta = 4.10563e-07
                   733 integrals
  iter     8 energy =  -74.9649429647 delta = 1.76841e-07
                   733 integrals
  iter     9 energy =  -74.9649429647 delta = 1.10715e-08

  HOMO is     5   A =  -0.393309
  LUMO is     6   A =   0.567185

  total scf energy =  -74.9649429647

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 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), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06306095  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04032609  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.03968165  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03195586  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02958045  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02767953  2   A  2   A ->  6   A  6   A (+-+-)
     7   0.02387570  3   A  2   A ->  7   A  6   A (+-+-)
     8   0.02081261  4   A  2   A ->  6   A  6   A (+-+-)
     9  -0.02065033  4   A  3   A ->  7   A  6   A (+-+-)
    10  -0.01927543  5   A  5   A ->  6   A  6   A (+-+-)

  RHF energy [au]:                    -74.964942964676
  MP2 correlation energy [au]:         -0.041142234783
  MP2 energy [au]:                    -75.006085199459

  D1(MP2)                =   0.00676321
  S2 matrix 1-norm       =   0.00704620
  S2 matrix inf-norm     =   0.00685328
  S2 diagnostic          =   0.00238055

  Largest S2 values (unique determinants):
     1  -0.00675868  4   A ->  6   A
     2  -0.00330547  3   A ->  7   A
     3  -0.00022859  2   A ->  6   A
     4   0.00009461  4   A ->  7   A
     5  -0.00005420  3   A ->  6   A
     6  -0.00000813  2   A ->  7   A
     7  -0.00000474  1   A ->  6   A
     8   0.00000011  1   A ->  7   A
     9   0.00000000  5   A ->  7   A
    10  -0.00000000  5   A ->  6   A

  D2(MP1) =   0.09033517

  CPHF: iter =  1 rms(P) = 0.0032687396 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003506043 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000002499 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000238 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000000019 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0032142753   0.0000000000  -0.0067673015
       2   H  -0.0046697986   0.0000000000   0.0047965612
       3   H   0.0014555234  -0.0000000000   0.0019707403

  Beginning displacement 4:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88933
  Minimum orthogonalization residual = 0.3781

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

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

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.7159262535

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88933
  Minimum orthogonalization residual = 0.3781
                   733 integrals
  iter     1 energy =  -74.9644790901 delta = 7.77821e-01
                   733 integrals
  iter     2 energy =  -74.9645227507 delta = 2.51066e-03
                   733 integrals
  iter     3 energy =  -74.9645274296 delta = 9.26823e-04
                   733 integrals
  iter     4 energy =  -74.9645279734 delta = 4.04332e-04
                   733 integrals
  iter     5 energy =  -74.9645279930 delta = 7.19177e-05
                   733 integrals
  iter     6 energy =  -74.9645279935 delta = 1.08759e-05
                   733 integrals
  iter     7 energy =  -74.9645279935 delta = 1.03372e-06
                   733 integrals
  iter     8 energy =  -74.9645279935 delta = 3.06997e-07
                   733 integrals
  iter     9 energy =  -74.9645279935 delta = 1.72308e-08

  HOMO is     5   A =  -0.393587
  LUMO is     6   A =   0.565018

  total scf energy =  -74.9645279935

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 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), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06360549  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04092883  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.04019584  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03217949  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02955521  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02770748  2   A  2   A ->  6   A  6   A (+-+-)
     7   0.02384828  3   A  2   A ->  7   A  6   A (+-+-)
     8   0.02074453  4   A  2   A ->  6   A  6   A (+-+-)
     9  -0.02074131  4   A  3   A ->  7   A  6   A (+-+-)
    10   0.01945453  4   A  3   A ->  7   A  6   A (++++)

  RHF energy [au]:                    -74.964527993502
  MP2 correlation energy [au]:         -0.041579743029
  MP2 energy [au]:                    -75.006107736531

  D1(MP2)                =   0.00680431
  S2 matrix 1-norm       =   0.00719683
  S2 matrix inf-norm     =   0.00694900
  S2 diagnostic          =   0.00240119

  Largest S2 values (unique determinants):
     1  -0.00679555  4   A ->  6   A
     2  -0.00336907  3   A ->  7   A
     3  -0.00030929  2   A ->  6   A
     4  -0.00015346  4   A ->  7   A
     5   0.00008718  3   A ->  6   A
     6   0.00001070  2   A ->  7   A
     7  -0.00000480  1   A ->  6   A
     8  -0.00000017  1   A ->  7   A
     9  -0.00000000  5   A ->  6   A
    10   0.00000000  5   A ->  7   A

  D2(MP1) =   0.09111343

  CPHF: iter =  1 rms(P) = 0.0033073787 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003669729 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000003796 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000192 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000000012 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0049268296  -0.0000000000  -0.0008063330
       2   H   0.0005099667   0.0000000000  -0.0017777992
       3   H   0.0044168628  -0.0000000000   0.0025841322

  Beginning displacement 5:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88611
  Minimum orthogonalization residual = 0.378224

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

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

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.7105785357

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88611
  Minimum orthogonalization residual = 0.378224
                   733 integrals
  iter     1 energy =  -74.9646020722 delta = 7.78690e-01
                   733 integrals
  iter     2 energy =  -74.9646109282 delta = 1.09972e-03
                   733 integrals
  iter     3 energy =  -74.9646128126 delta = 6.84435e-04
                   733 integrals
  iter     4 energy =  -74.9646129023 delta = 1.82553e-04
                   733 integrals
  iter     5 energy =  -74.9646129029 delta = 1.12006e-05
                   733 integrals
  iter     6 energy =  -74.9646129029 delta = 8.99321e-07
                   733 integrals
  iter     7 energy =  -74.9646129029 delta = 2.00236e-07
                   733 integrals
  iter     8 energy =  -74.9646129029 delta = 5.86440e-08

  HOMO is     5   A =  -0.393150
  LUMO is     6   A =   0.563615

  total scf energy =  -74.9646129029

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 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), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06335907  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04084757  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.03999748  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03206038  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02982259  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02768672  2   A  2   A ->  6   A  6   A (+-+-)
     7   0.02384303  3   A  2   A ->  7   A  6   A (+-+-)
     8   0.02084420  4   A  2   A ->  6   A  6   A (+-+-)
     9  -0.02077343  4   A  3   A ->  7   A  6   A (+-+-)
    10  -0.01928893  5   A  5   A ->  6   A  6   A (+-+-)

  RHF energy [au]:                    -74.964612902863
  MP2 correlation energy [au]:         -0.041478625973
  MP2 energy [au]:                    -75.006091528836

  D1(MP2)                =   0.00684276
  S2 matrix 1-norm       =   0.00722073
  S2 matrix inf-norm     =   0.00704706
  S2 diagnostic          =   0.00240517

  Largest S2 values (unique determinants):
     1  -0.00683442  4   A ->  6   A
     2  -0.00331822  3   A ->  7   A
     3  -0.00026227  2   A ->  6   A
     4  -0.00021264  4   A ->  7   A
     5   0.00011940  3   A ->  6   A
     6   0.00001700  2   A ->  7   A
     7  -0.00000464  1   A ->  6   A
     8  -0.00000024  1   A ->  7   A
     9  -0.00000000  5   A ->  6   A
    10   0.00000000  5   A ->  7   A

  D2(MP1) =   0.09093013

  CPHF: iter =  1 rms(P) = 0.0033238804 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003603448 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000005494 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000302 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000000025 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0070389532  -0.0000000000  -0.0025243112
       2   H   0.0035085066   0.0000000000  -0.0018227219
       3   H   0.0035304466  -0.0000000000   0.0043470331

  Beginning displacement 6:
  Molecule: setting point group to c1
  Displacement is A in c1.  Using point group c1 for displaced molecule.
  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88158
  Minimum orthogonalization residual = 0.382214

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     25096 Bytes
  Memory required for one pass:   25096 Bytes
  Minimum memory required:        9864 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     7        4        4  
   nocc   nvir   nfzc   nfzv
    5      2      0      0   

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

  integral intermediate storage = 31876 bytes
  integral cache = 31967676 bytes
  nuclear repulsion energy =    8.6622493011

  Using symmetric orthogonalization.
  n(SO):             7
  Maximum orthogonalization residual = 1.88158
  Minimum orthogonalization residual = 0.382214
                   733 integrals
  iter     1 energy =  -74.9638549708 delta = 7.77615e-01
                   733 integrals
  iter     2 energy =  -74.9639066176 delta = 3.20314e-03
                   733 integrals
  iter     3 energy =  -74.9639130730 delta = 1.15997e-03
                   733 integrals
  iter     4 energy =  -74.9639139234 delta = 5.22178e-04
                   733 integrals
  iter     5 energy =  -74.9639139540 delta = 8.40747e-05
                   733 integrals
  iter     6 energy =  -74.9639139550 delta = 1.73825e-05
                   733 integrals
  iter     7 energy =  -74.9639139550 delta = 3.77144e-07
                   733 integrals
  iter     8 energy =  -74.9639139550 delta = 1.66890e-07
                   733 integrals
  iter     9 energy =  -74.9639139550 delta = 1.15441e-08

  HOMO is     5   A =  -0.393373
  LUMO is     6   A =   0.559381

  total scf energy =  -74.9639139550

  Memory used for integral intermediates: 114844 Bytes
  Memory used for integral storage:       15931766 Bytes
  Size of global distributed array:       9800 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 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), 20.0% complete
    working on shell pair (  1   1), 40.0% complete
    working on shell pair (  2   1), 60.0% complete
    working on shell pair (  3   0), 80.0% complete
    working on shell pair (  3   2), 100.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.06425898  3   A  3   A ->  7   A  7   A (+-+-)
     2  -0.04174873  4   A  4   A ->  6   A  6   A (+-+-)
     3  -0.04092827  4   A  3   A ->  6   A  7   A (+-+-)
     4  -0.03244168  4   A  4   A ->  7   A  7   A (+-+-)
     5  -0.02984243  3   A  3   A ->  6   A  6   A (+-+-)
     6  -0.02776024  2   A  2   A ->  6   A  6   A (+-+-)
     7   0.02389689  3   A  2   A ->  7   A  6   A (+-+-)
     8  -0.02111338  4   A  3   A ->  7   A  6   A (+-+-)
     9   0.02085117  4   A  2   A ->  6   A  6   A (+-+-)
    10   0.01981489  4   A  3   A ->  7   A  6   A (++++)

  RHF energy [au]:                    -74.963913955031
  MP2 correlation energy [au]:         -0.042171875331
  MP2 energy [au]:                    -75.006085830362

  D1(MP2)                =   0.00693422
  S2 matrix 1-norm       =   0.00735538
  S2 matrix inf-norm     =   0.00702320
  S2 diagnostic          =   0.00244255

  Largest S2 values (unique determinants):
     1  -0.00692349  4   A ->  6   A
     2  -0.00340204  3   A ->  7   A
     3  -0.00037241  2   A ->  6   A
     4  -0.00009970  4   A ->  7   A
     5   0.00005482  3   A ->  6   A
     6   0.00000577  2   A ->  7   A
     7  -0.00000466  1   A ->  6   A
     8  -0.00000011  1   A ->  7   A
     9   0.00000000  5   A ->  6   A
    10  -0.00000000  5   A ->  7   A

  D2(MP1) =   0.09206528

  CPHF: iter =  1 rms(P) = 0.0034002344 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0003850179 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000002516 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000153 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000000014 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O  -0.0030353126   0.0000000000   0.0066310029
       2   H   0.0044909300  -0.0000000000  -0.0046534166
       3   H  -0.0014556174  -0.0000000000  -0.0019775863
  The external rank is 6

  Frequencies (cm-1; negative is imaginary):
  A
     1  4058.39
     2  3799.28
     3  2075.22

  THERMODYNAMIC ANALYSIS:

  Contributions to the nonelectronic enthalpy at 298.15 K:
                     kJ/mol       kcal/mol
    E0vib        =   59.4119      14.1998
    Evib(T)      =    0.0011       0.0003
    Erot(T)      =    3.7185       0.8887
    Etrans(T)    =    3.7185       0.8887
    PV(T)        =    2.4790       0.5925
    Total nonelectronic enthalpy:
    H_nonel(T)   =   69.3289      16.5700

  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)     =   51.0660      12.2051
    S_vib(T)     =    0.0041       0.0010
    S_el         =    0.0000       0.0000
    Total entropy:
    S_total(T,P) =  195.8720      46.8145
  
  Various data used for thermodynamic analysis:
  
  Nonlinear molecule
  Principal moments of inertia (amu*angstrom^2): 0.80288, 1.16625, 1.96913
  Point group: c1
  Order of point group: 1
  Rotational symmetry number: 1
  Rotational temperatures (K): 30.2092, 20.7967, 12.3172
  Electronic degeneracy: 1

  MBPT2:
    Function Parameters:
      value_accuracy    = 7.395588e-08 (1.000000e-06)
      gradient_accuracy = 0.000000e+00 (4.289606e-07)
      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     0.4464762200]
           2     H [    0.7606568325    -0.0000000000    -0.2232381100]
           3     H [   -0.7606568325    -0.0000000000    -0.2232381100]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

      Bonds:
        STRE       s1     1.01347    1    2         O-H
        STRE       s2     1.01347    1    3         O-H
      Bends:
        BEND       b1    97.27590    2    1    3      H-O-H

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

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 7.395588e-10 (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     0.4464762200]
             2     H [    0.7606568325    -0.0000000000    -0.2232381100]
             3     H [   -0.7606568325    -0.0000000000    -0.2232381100]
          }
        )
        Atomic Masses:
           15.99491    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 7
        nshell = 4
        nprim  = 12
        name = "STO-3G"
      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_mp200sto3gc1optfrq.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                        CPU Wall
mpqc:                                  1.23 1.31
  calc:                                0.42 0.50
    mp2-mem:                           0.39 0.48
      Laj:                             0.02 0.03
        make_gmat for Laj:             0.01 0.02
          gmat:                        0.01 0.02
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.00 0.01
        make_gmat for Wkj:             0.00 0.00
          gmat:                        0.00 0.00
      cphf:                            0.00 0.02
        gmat:                          0.00 0.01
      hcore contrib.:                  0.00 0.02
      mp2 passes:                      0.05 0.08
        1. q.b.t.:                     0.00 0.00
        2. q.b.t.:                     0.00 0.00
        3. q.t.:                       0.00 0.00
        3.qbt+4.qbt+non-sep contrib.:  0.02 0.04
        4. q.t.:                       0.00 0.00
        Pab and Wab:                   0.00 0.00
        Pkj and Wkj:                   0.00 0.00
        Waj and Laj:                   0.00 0.00
        compute ecorr:                 0.00 0.00
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.03 0.04
      overlap contrib.:                0.00 0.01
      sep 2PDM contrib.:               0.03 0.03
      vector:                          0.12 0.13
        density:                       0.00 0.00
        evals:                         0.01 0.01
        extrap:                        0.01 0.01
        fock:                          0.02 0.03
          accum:                       0.00 0.00
          ao_gmat:                     0.02 0.03
            start thread:              0.02 0.02
            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
        vector:                        0.03 0.02
          density:                     0.00 0.00
          evals:                       0.00 0.00
          extrap:                      0.00 0.00
          fock:                        0.02 0.01
            accum:                     0.00 0.00
            ao_gmat:                   0.02 0.01
              start thread:            0.02 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:                             0.67 0.68
    mp2-mem:                           0.66 0.66
      Laj:                             0.04 0.04
        make_gmat for Laj:             0.01 0.03
          gmat:                        0.01 0.03
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.02 0.01
        make_gmat for Wkj:             0.01 0.00
          gmat:                        0.01 0.00
      cphf:                            0.03 0.03
        gmat:                          0.00 0.01
      hcore contrib.:                  0.05 0.03
      mp2 passes:                      0.10 0.11
        1. q.b.t.:                     0.00 0.00
        2. q.b.t.:                     0.00 0.00
        3. q.t.:                       0.00 0.00
        3.qbt+4.qbt+non-sep contrib.:  0.05 0.06
        4. q.t.:                       0.00 0.00
        Pab and Wab:                   0.00 0.00
        Pkj and Wkj:                   0.00 0.00
        Waj and Laj:                   0.00 0.00
        compute ecorr:                 0.00 0.00
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.05 0.05
      overlap contrib.:                0.01 0.01
      sep 2PDM contrib.:               0.02 0.05
      vector:                          0.17 0.17
        density:                       0.01 0.01
        evals:                         0.02 0.01
        extrap:                        0.01 0.02
        fock:                          0.05 0.05
          accum:                       0.00 0.00
          ao_gmat:                     0.04 0.04
            start thread:              0.02 0.03
            stop thread:               0.01 0.00
          init pmax:                   0.01 0.00
          local data:                  0.00 0.00
          setup:                       0.00 0.00
          sum:                         0.00 0.00
          symm:                        0.00 0.01
  input:                               0.13 0.13

  End Time: Sat Apr  6 13:35:19 2002

