
                    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 14:02:22 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.
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/3-21g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(SO):             7     4     0     2     0     2     7     4
  Maximum orthogonalization residual = 3.24125
  Minimum orthogonalization residual = 0.0547209
  docc = [ 3 1 0 0 0 1 2 1 ]
  nbasis = 26

  Molecular formula C2H4

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = mbpt_mp2mem_mp
    restart_file  = mbpt_mp2mem_mp.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = no
    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:      100000 Bytes
  Static memory used per node:    7072 Bytes
  Total memory used per node:     62128 Bytes
  Memory required for one pass:   312768 Bytes
  Minimum memory required:        62128 Bytes
  Batch size:                     1
   npass  rest  nbasis  nshell  nfuncmax
    6      0     26       14       4  
   nocc   nvir   nfzc   nfzv
    8      18     2      2   

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

  integral intermediate storage = 80610 bytes
  integral cache = 15913774 bytes
  nuclear repulsion energy =   26.3555332531

                 21556 integrals
  iter     1 energy =  -76.8243749043 delta = 1.79716e-01
                 22939 integrals
  iter     2 energy =  -77.3365579427 delta = 6.02281e-02
                 21920 integrals
  iter     3 energy =  -77.3520793275 delta = 1.29418e-02
                 23332 integrals
  iter     4 energy =  -77.3534382711 delta = 3.38740e-03
                 22096 integrals
  iter     5 energy =  -77.3535159962 delta = 1.09708e-03
                 23565 integrals
  iter     6 energy =  -77.3535183440 delta = 1.78527e-04
                 23797 integrals
  iter     7 energy =  -77.3535183577 delta = 9.39277e-06
                 21928 integrals
  iter     8 energy =  -77.3535183571 delta = 2.70518e-06
                 24144 integrals
  iter     9 energy =  -77.3535183581 delta = 3.21725e-07
                 24269 integrals
  iter    10 energy =  -77.3535183581 delta = 1.52249e-08

  HOMO is     1 B1u =  -0.270241
  LUMO is     1 B3g =   0.056498

  total scf energy =  -77.3535183581

  Memory used for integral intermediates: 80610 Bytes
  Memory used for integral storage:       0 Bytes
  Size of global distributed array:       43264 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  1.9% complete
    working on shell pair (  4   0), 11.5% complete
    working on shell pair (  5   5), 21.2% complete
    working on shell pair (  7   2), 30.8% complete
    working on shell pair (  8   4), 40.4% complete
    working on shell pair (  9   5), 50.0% complete
    working on shell pair ( 10   5), 59.6% complete
    working on shell pair ( 11   4), 69.2% complete
    working on shell pair ( 12   2), 78.8% complete
    working on shell pair ( 12  12), 88.5% complete
    working on shell pair ( 13   9), 98.1% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Partial correlation energy for pass 0:
    restart_ecorr          =  -0.01688000487494
    restart_orbital_memgrp = 1
  Beginning pass 2
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  1.9% complete
    working on shell pair (  4   0), 11.5% complete
    working on shell pair (  5   5), 21.2% complete
    working on shell pair (  7   2), 30.8% complete
    working on shell pair (  8   4), 40.4% complete
    working on shell pair (  9   5), 50.0% complete
    working on shell pair ( 10   5), 59.6% complete
    working on shell pair ( 11   4), 69.2% complete
    working on shell pair ( 12   2), 78.8% complete
    working on shell pair ( 12  12), 88.5% complete
    working on shell pair ( 13   9), 98.1% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Partial correlation energy for pass 1:
    restart_ecorr          =  -0.03532151540345
    restart_orbital_memgrp = 2
  Beginning pass 3
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  1.9% complete
    working on shell pair (  4   0), 11.5% complete
    working on shell pair (  5   5), 21.2% complete
    working on shell pair (  7   2), 30.8% complete
    working on shell pair (  8   4), 40.4% complete
    working on shell pair (  9   5), 50.0% complete
    working on shell pair ( 10   5), 59.6% complete
    working on shell pair ( 11   4), 69.2% complete
    working on shell pair ( 12   2), 78.8% complete
    working on shell pair ( 12  12), 88.5% complete
    working on shell pair ( 13   9), 98.1% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Partial correlation energy for pass 2:
    restart_ecorr          =  -0.06189840645042
    restart_orbital_memgrp = 3
  Beginning pass 4
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  1.9% complete
    working on shell pair (  4   0), 11.5% complete
    working on shell pair (  5   5), 21.2% complete
    working on shell pair (  7   2), 30.8% complete
    working on shell pair (  8   4), 40.4% complete
    working on shell pair (  9   5), 50.0% complete
    working on shell pair ( 10   5), 59.6% complete
    working on shell pair ( 11   4), 69.2% complete
    working on shell pair ( 12   2), 78.8% complete
    working on shell pair ( 12  12), 88.5% complete
    working on shell pair ( 13   9), 98.1% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Partial correlation energy for pass 3:
    restart_ecorr          =  -0.08982550330383
    restart_orbital_memgrp = 4
  Beginning pass 5
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  1.9% complete
    working on shell pair (  4   0), 11.5% complete
    working on shell pair (  5   5), 21.2% complete
    working on shell pair (  7   2), 30.8% complete
    working on shell pair (  8   4), 40.4% complete
    working on shell pair (  9   5), 50.0% complete
    working on shell pair ( 10   5), 59.6% complete
    working on shell pair ( 11   4), 69.2% complete
    working on shell pair ( 12   2), 78.8% complete
    working on shell pair ( 12  12), 88.5% complete
    working on shell pair ( 13   9), 98.1% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Partial correlation energy for pass 4:
    restart_ecorr          =  -0.14786828408358
    restart_orbital_memgrp = 5
  Beginning pass 6
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0),  1.9% complete
    working on shell pair (  4   0), 11.5% complete
    working on shell pair (  5   5), 21.2% complete
    working on shell pair (  7   2), 30.8% complete
    working on shell pair (  8   4), 40.4% complete
    working on shell pair (  9   5), 50.0% complete
    working on shell pair ( 10   5), 59.6% complete
    working on shell pair ( 11   4), 69.2% complete
    working on shell pair ( 12   2), 78.8% complete
    working on shell pair ( 12  12), 88.5% complete
    working on shell pair ( 13   9), 98.1% complete
  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  -0.22717887  1 B1u  1 B1u ->  1 B3g  1 B3g (+-+-)
     2   0.09715165  1 B1u  3  Ag ->  1 B3g  3 B2u (+-+-)
     3  -0.08412658  1 B1u  3  Ag ->  3 B2u  1 B3g (++++)
     4  -0.07309950  3  Ag  3  Ag ->  3 B2u  3 B2u (+-+-)
     5   0.05129496  1 B1u  3  Ag ->  1 B3g  4 B2u (+-+-)
     6  -0.04576683  1 B1u  3  Ag ->  4 B2u  1 B3g (++++)
     7  -0.03475816  3  Ag  3  Ag ->  4 B2u  3 B2u (+-+-)
     8   0.03251121  1 B1u  2  Ag ->  1 B3g  3 B2u (+-+-)
     9  -0.03019890  1 B1u  1 B1u ->  3 B2u  3 B2u (+-+-)
    10  -0.02875342  1 B1u  1 B1u ->  2 B3g  1 B3g (+-+-)

  RHF energy [au]:                    -77.353518358080
  MP2 correlation energy [au]:         -0.230277727096
  MP2 energy [au]:                    -77.583796085177

  Value of the MolecularEnergy:  -77.5837960852

  MBPT2:
    Function Parameters:
      value_accuracy    = 5.782629e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    Molecule:
      Molecular formula: C2H4
      molecule<Molecule>: (
        symmetry = d2h
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [   -0.0000000000     1.0094000000     0.0000000000]
           2     C [   -0.0000000000    -1.0094000000     0.0000000000]
           3     H [    0.9174000000     1.6662000000     0.0000000000]
           4     H [   -0.9174000000    -1.6662000000     0.0000000000]
           5     H [    0.9174000000    -1.6662000000     0.0000000000]
           6     H [   -0.9174000000     1.6662000000     0.0000000000]
        }
      )
      Atomic Masses:
         12.00000   12.00000    1.00783    1.00783    1.00783
          1.00783

    GaussianBasisSet:
      nbasis = 26
      nshell = 14
      nprim  = 24
      name = "3-21G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 5.782629e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: C2H4
        molecule<Molecule>: (
          symmetry = d2h
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [   -0.0000000000     1.0094000000     0.0000000000]
             2     C [   -0.0000000000    -1.0094000000     0.0000000000]
             3     H [    0.9174000000     1.6662000000     0.0000000000]
             4     H [   -0.9174000000    -1.6662000000     0.0000000000]
             5     H [    0.9174000000    -1.6662000000     0.0000000000]
             6     H [   -0.9174000000     1.6662000000     0.0000000000]
          }
        )
        Atomic Masses:
           12.00000   12.00000    1.00783    1.00783    1.00783
            1.00783

      GaussianBasisSet:
        nbasis = 26
        nshell = 14
        nprim  = 24
        name = "3-21G"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0
        ndocc = 8
        docc = [ 3 1 0 0 0 1 2 1 ]


                            CPU Wall
mpqc:                      0.95 0.97
  calc:                    0.83 0.84
    mp2-mem:               0.83 0.84
      mp2 passes:          0.58 0.61
        3. q.t.:           0.00 0.01
        4. q.t.:           0.01 0.00
        compute ecorr:     0.00 0.00
        divide (ia|jb)'s:  0.00 0.00
        erep+1.qt+2.qt:    0.57 0.60
      vector:              0.23 0.21
        density:           0.00 0.00
        evals:             0.04 0.01
        extrap:            0.01 0.02
        fock:              0.16 0.17
          accum:           0.00 0.00
          ao_gmat:         0.07 0.05
            start thread:  0.07 0.04
            stop thread:   0.00 0.00
          init pmax:       0.00 0.00
          local data:      0.00 0.00
          setup:           0.05 0.05
          sum:             0.00 0.00
          symm:            0.04 0.06
  input:                   0.12 0.12

  End Time: Sat Apr  6 14:02:23 2002

