
                    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 14:02:31 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.

  HSOSSCF::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 0 2 1 ]
  socc = [ 0 0 0 1 0 1 0 0 ]

  Molecular formula C2H4

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = mbpt_opt22v1
    restart_file  = mbpt_opt22v1.ckpt
    restart       = no
    checkpoint    = yes
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes
  Just entered OPT2 program (opt2_v1)
  nproc = 1
  Memory available per node:      16000000 Bytes
  Total memory used per node:     157932 Bytes
  Memory required for one pass:   157932 Bytes
  Minimum memory required:        43740 Bytes
  Batch size:                     7
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
     1      0     26      14       4       5       2     17     2     2  

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

  nuclear repulsion energy =   26.3555332531

  iter     1 energy =  -76.8939307079 delta = 1.76549e-01
  iter     2 energy =  -77.4049323475 delta = 5.03208e-02
  iter     3 energy =  -77.4170628380 delta = 1.22849e-02
  iter     4 energy =  -77.4187845578 delta = 5.20928e-03
  iter     5 energy =  -77.4190161477 delta = 1.76724e-03
  iter     6 energy =  -77.4190429039 delta = 6.32269e-04
  iter     7 energy =  -77.4190450503 delta = 1.67963e-04
  iter     8 energy =  -77.4190452657 delta = 5.63239e-05
  iter     9 energy =  -77.4190452840 delta = 1.25150e-05
  iter    10 energy =  -77.4190452846 delta = 3.32511e-06
  iter    11 energy =  -77.4190452844 delta = 8.65068e-07
  iter    12 energy =  -77.4190452843 delta = 2.42893e-07
  iter    13 energy =  -77.4190452844 delta = 7.20205e-08
  iter    14 energy =  -77.4190452844 delta = 2.37810e-08

  HOMO is     1 B3g =  -0.052322
  LUMO is     3 B2u =   0.166795

  total scf energy =  -77.4190452844
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 11025
  Number of shell quartets for which AO integrals
  were computed: 10196
  ROHF energy [au]:                   -77.419045284356
  OPT1 energy [au]:                   -77.557907841977
  OPT2 second order correction [au]:   -0.133999969281
  OPT2 energy [au]:                   -77.553045253637
  ZAPT2 correlation energy [au]:       -0.133029280854
  ZAPT2 energy [au]:                  -77.552074565211

  Value of the MolecularEnergy:  -77.5530452536

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.535177e-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    = 6.535177e-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 = 100
        density_reset_frequency = 10
        level_shift = 0.250000

      HSOSSCF Parameters:
        charge = 0
        ndocc = 7
        nsocc = 2
        docc = [ 3 1 0 0 0 0 2 1 ]
        socc = [ 0 0 0 1 0 1 0 0 ]


                              CPU Wall
mpqc:                        0.73 0.76
  calc:                      0.59 0.64
    4. quart. tr.:           0.00 0.00
      bcast0 socc_sum:       0.00 0.00
    RS loop:                 0.09 0.15
      2. quart. tr.:         0.01 0.01
      3. quart. tr.:         0.01 0.01
      PQ loop:               0.07 0.12
      bzerofast trans_int1:  0.00 0.00
      bzerofast trans_int2:  0.00 0.00
      sum int:               0.00 0.00
    collect:                 0.00 0.00
    compute ecorr:           0.00 0.00
      sum mo_int_do_so_vir:  0.00 0.00
    vector:                  0.48 0.46
      density:               0.01 0.01
      evals:                 0.04 0.02
      extrap:                0.04 0.04
      fock:                  0.37 0.37
        start thread:        0.06 0.06
        stop thread:         0.00 0.00
  input:                     0.13 0.12

  End Time: Sat Apr  6 14:02:32 2002

