
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:51:21 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.
  Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     2     1
  Maximum orthogonalization residual = 1.9104
  Minimum orthogonalization residual = 0.344888
  docc = [ 3 0 1 1 ]
  nbasis = 7

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = ckpt_mp2
    restart_file  = ckpt_mp2.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  
  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      16000000 Bytes
  Static memory used per node:    1736 Bytes
  Total memory used per node:     20616 Bytes
  Memory required for one pass:   20616 Bytes
  Minimum memory required:        8968 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 = 15938 bytes
  integral cache = 15983614 bytes
  nuclear repulsion energy =    9.1571164826

                   565 integrals
  iter     1 energy =  -74.6468200605 delta = 7.47315e-01
                   565 integrals
  iter     2 energy =  -74.9403205737 delta = 2.28186e-01
                   565 integrals
  iter     3 energy =  -74.9595588686 delta = 6.73664e-02
                   565 integrals
  iter     4 energy =  -74.9606496992 delta = 1.99313e-02
                   565 integrals
  iter     5 energy =  -74.9607021278 delta = 4.63824e-03
                   565 integrals
  iter     6 energy =  -74.9607024807 delta = 3.51696e-04
                   565 integrals
  iter     7 energy =  -74.9607024819 delta = 2.28520e-05
                   565 integrals
  iter     8 energy =  -74.9607024819 delta = 1.57221e-07

  HOMO is     1  B2 =  -0.386942
  LUMO is     4  A1 =   0.592900

  total scf energy =  -74.9607024819

  Memory used for integral intermediates: 57422 Bytes
  Memory used for integral storage:       15921962 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),  0.000% complete (0 of 10)
    working on shell pair (  1   0), 10.000% complete (1 of 10)
    working on shell pair (  1   1), 20.000% complete (2 of 10)
    working on shell pair (  2   0), 30.000% complete (3 of 10)
    working on shell pair (  2   1), 40.000% complete (4 of 10)
    working on shell pair (  2   2), 50.000% complete (5 of 10)
    working on shell pair (  3   0), 60.000% complete (6 of 10)
    working on shell pair (  3   1), 70.000% complete (7 of 10)
    working on shell pair (  3   2), 80.000% complete (8 of 10)
    working on shell pair (  3   3), 90.000% complete (9 of 10)
  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),  0.000% complete (0 of 10)
    working on shell pair (  1   0), 10.000% complete (1 of 10)
    working on shell pair (  1   1), 20.000% complete (2 of 10)
    working on shell pair (  2   0), 30.000% complete (3 of 10)
    working on shell pair (  2   1), 40.000% complete (4 of 10)
    working on shell pair (  2   2), 50.000% complete (5 of 10)
    working on shell pair (  3   0), 60.000% complete (6 of 10)
    working on shell pair (  3   1), 70.000% complete (7 of 10)
    working on shell pair (  3   2), 80.000% complete (8 of 10)
    working on shell pair (  3   3), 90.000% complete (9 of 10)
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.05481866  1  B1  1  B1 ->  2  B1  2  B1 (+-+-)
     2  -0.03186323  3  A1  3  A1 ->  4  A1  4  A1 (+-+-)
     3  -0.03140095  3  A1  1  B1 ->  4  A1  2  B1 (+-+-)
     4  -0.03056878  1  B1  1  B1 ->  4  A1  4  A1 (+-+-)
     5  -0.02802046  3  A1  3  A1 ->  2  B1  2  B1 (+-+-)
     6  -0.02720709  2  A1  2  A1 ->  4  A1  4  A1 (+-+-)
     7   0.02397865  1  B1  2  A1 ->  2  B1  4  A1 (+-+-)
     8   0.02153057  3  A1  2  A1 ->  4  A1  4  A1 (+-+-)
     9  -0.01973867  1  B2  1  B2 ->  4  A1  4  A1 (+-+-)
    10  -0.01868584  3  A1  1  B1 ->  2  B1  4  A1 (+-+-)

  RHF energy [au]:                    -74.960702481928
  MP2 correlation energy [au]:         -0.035043444533
  MP2 energy [au]:                    -74.995745926461

  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    3  A1 ->    4  A1
     2  -0.00267857    1  B1 ->    2  B1
     3   0.00092097    2  A1 ->    4  A1
     4  -0.00000367    1  A1 ->    4  A1
     5   0.00000000    3  A1 ->    2  B1
     6   0.00000000    2  A1 ->    2  B1
     7  -0.00000000    1  B1 ->    4  A1
     8   0.00000000    1  A1 ->    2  B1
     9   0.00000000    1  B2 ->    4  A1
    10   0.00000000    1  B2 ->    2  B1

  D2(MP1) =   0.07895280

  CPHF: iter =  1 rms(P) = 0.0008615939 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0000462272 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000001907 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000000 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   O   0.0000000000  -0.0000000000  -0.1043510778
       2   H  -0.0273216655  -0.0000000000   0.0521755389
       3   H   0.0273216655   0.0000000000   0.0521755389
Value of the MolecularEnergy:  -74.9957459265


  Gradient of the MolecularEnergy:
      1    0.0000000000
      2   -0.0000000000
      3   -0.1043510778
      4   -0.0273216655
      5   -0.0000000000
      6    0.0521755389
      7    0.0273216655
      8    0.0000000000
      9    0.0521755389

  MBPT2:
    Function Parameters:
      value_accuracy    = 1.868197e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: H2O
      molecule<Molecule>: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     O [    0.0000000000     0.0000000000     0.3693729400]
           2     H [    0.7839759000     0.0000000000    -0.1846864700]
           3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
        }
      )
      Atomic Masses:
         15.99491    1.00783    1.00783

    GaussianBasisSet:
      nbasis = 7
      nshell = 4
      nprim  = 12
      name = "STO-3G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 1.868197e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: H2O
        molecule<Molecule>: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     O [    0.0000000000     0.0000000000     0.3693729400]
             2     H [    0.7839759000     0.0000000000    -0.1846864700]
             3     H [   -0.7839759000    -0.0000000000    -0.1846864700]
          }
        )
        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 = 0.0000000000
        ndocc = 5
        docc = [ 3 0 1 1 ]


                                        CPU Wall
mpqc:                                  0.12 0.10
  calc:                                0.06 0.06
    mp2-mem:                           0.06 0.06
      Laj:                             0.00 0.00
        make_gmat for Laj:             0.00 0.00
          gmat:                        0.00 0.00
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.00 0.00
        make_gmat for Wkj:             0.00 0.00
          gmat:                        0.00 0.00
      cphf:                            0.01 0.01
        gmat:                          0.00 0.00
      hcore contrib.:                  0.01 0.00
      mp2 passes:                      0.01 0.01
        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.:  0.01 0.00
        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:                0.00 0.00
      overlap contrib.:                0.00 0.00
      sep 2PDM contrib.:               0.00 0.00
      vector:                          0.02 0.02
        density:                       0.01 0.00
        evals:                         0.00 0.00
        extrap:                        0.01 0.01
        fock:                          0.00 0.01
          accum:                       0.00 0.00
          ao_gmat:                     0.00 0.00
            start thread:              0.00 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
  input:                               0.05 0.04

  End Time: Sun Jan  9 18:51:21 2005

