
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n65
  Start Time: Sun Jan  9 18:49:14 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_0mp2
    restart_file  = ckpt_0mp2.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = yes
    do_energy     = yes
    do_gradient   = no
    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:    840 Bytes
  Total memory used per node:     19720 Bytes
  Memory required for one pass:   19720 Bytes
  Minimum memory required:        8072 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: 15938 Bytes
  Memory used for integral storage:       15964342 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.

  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
Value of the MolecularEnergy:  -74.9957459265

  MBPT2:
    Function Parameters:
      value_accuracy    = 1.868197e-07 (1.000000e-06) (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"
    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
        ndocc = 5
        docc = [ 3 0 1 1 ]


                            CPU Wall
mpqc:                      0.07 0.11
  calc:                    0.03 0.03
    mp2-mem:               0.03 0.03
      mp2 passes:          0.01 0.00
        3. q.t.:           0.00 0.00
        4. q.t.:           0.00 0.00
        compute ecorr:     0.00 0.00
        divide (ia|jb)'s:  0.00 0.00
        erep+1.qt+2.qt:    0.01 0.00
      vector:              0.02 0.02
        density:           0.01 0.00
        evals:             0.00 0.00
        extrap:            0.00 0.01
        fock:              0.01 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:           0.01 0.00
          sum:             0.00 0.00
          symm:            0.00 0.00
  input:                   0.04 0.06

  End Time: Sun Jan  9 18:49:14 2005

