
                    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 14:13:34 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/6-311PPgSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      HSOSSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             4     0     1     2
      Maximum orthogonalization residual = 1.93747
      Minimum orthogonalization residual = 0.278081
      docc = [ 2 0 0 1 ]
      socc = [ 1 0 1 0 ]

  HSOSSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      nuclear repulsion energy =    6.0343091106

      iter     1 energy =  -38.1792911553 delta = 5.65162e-01
      iter     2 energy =  -38.4078199022 delta = 1.46736e-01
      iter     3 energy =  -38.4163894310 delta = 3.57511e-02
      iter     4 energy =  -38.4171436680 delta = 1.02895e-02
      iter     5 energy =  -38.4172227781 delta = 4.43592e-03
      iter     6 energy =  -38.4172297331 delta = 6.77638e-04
      iter     7 energy =  -38.4172305911 delta = 2.36563e-04
      iter     8 energy =  -38.4172306068 delta = 4.55043e-05
      iter     9 energy =  -38.4172306082 delta = 1.17598e-05
      iter    10 energy =  -38.4172306083 delta = 3.31045e-06

      HOMO is     1  B1 =   0.003456
      LUMO is     2  B2 =   0.699599

      total scf energy =  -38.4172306083

      Projecting the guess density.

        The number of electrons in the guess density = 8
        WARNING: 12 basis functions ignored in symmetric orthogonalization.
        Using symmetric orthogonalization.
        n(SO):            17     2     6    11
        Maximum orthogonalization residual = 6.22505
        Minimum orthogonalization residual = 0.324953
        The number of electrons in the projected density = 7.96957

  docc = [ 2 0 0 1 ]
  socc = [ 1 0 1 0 ]

  Molecular formula CH2

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = orthog_ch2zapt2v1006311ppgssc2vt1sym
    restart_file  = orthog_ch2zapt2v1006311ppgssc2vt1sym.ckpt
    restart       = no
    checkpoint    = no
    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:      32000000 Bytes
  Total memory used per node:     246372 Bytes
  Memory required for one pass:   246372 Bytes
  Minimum memory required:        93732 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
     1      0     36      16       5       3       2     33     0     0  

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

  nuclear repulsion energy =    6.0343091106

  iter     1 energy =  -38.7409371870 delta = 5.40488e-02
  iter     2 energy =  -38.7909104393 delta = 7.62952e-03
  iter     3 energy =  -38.7950663074 delta = 1.66284e-03
  iter     4 energy =  -38.7954882302 delta = 5.98436e-04
  iter     5 energy =  -38.7955261087 delta = 2.13149e-04
  iter     6 energy =  -38.7955273445 delta = 3.66655e-05
  iter     7 energy =  -38.7955274642 delta = 1.03546e-05
  iter     8 energy =  -38.7955274740 delta = 2.69715e-06
  iter     9 energy =  -38.7955274753 delta = 9.54387e-07
  iter    10 energy =  -38.7955274753 delta = 2.48648e-07
  iter    11 energy =  -38.7955274753 delta = 8.91209e-08
  iter    12 energy =  -38.7955274753 delta = 4.58670e-08
  iter    13 energy =  -38.7955274753 delta = 1.70783e-08

  HOMO is     1  B1 =  -0.121904
  LUMO is     2  B1 =  -0.000000

  total scf energy =  -38.7955274753
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 18496
  Number of shell quartets for which AO integrals
  were computed: 18496
  ROHF energy [au]:                   -38.795527475323
  OPT1 energy [au]:                   -38.894144948962
  OPT2 second order correction [au]:   -0.092522513425
  OPT2 energy [au]:                   -38.888049988748
  ZAPT2 correlation energy [au]:       -0.091165055951
  ZAPT2 energy [au]:                  -38.886692531273

  Value of the MolecularEnergy:  -38.8866925313

  MBPT2:
    Function Parameters:
      value_accuracy    = 2.811814e-07 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (1.000000e-06)
      hessian_accuracy  = 0.000000e+00 (1.000000e-04)

    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: CH2
      molecule<Molecule>: (
        symmetry = c2v
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     C [    0.0000000000     0.0000000000    -0.1000000000]
           2     H [   -0.0000000000     0.8600000000     0.6000000000]
           3     H [   -0.0000000000    -0.8600000000     0.6000000000]
        }
      )
      Atomic Masses:
         12.00000    1.00783    1.00783

      Bonds:
        STRE       s1     1.10887    1    2         C-H
        STRE       s2     1.10887    1    3         C-H
      Bends:
        BEND       b1   101.71203    2    1    3      H-C-H

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

    GaussianBasisSet:
      nbasis = 36
      nshell = 16
      nprim  = 27
      name = "6-311++G**"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 2.811814e-09 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: CH2
        molecule<Molecule>: (
          symmetry = c2v
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     C [    0.0000000000     0.0000000000    -0.1000000000]
             2     H [   -0.0000000000     0.8600000000     0.6000000000]
             3     H [   -0.0000000000    -0.8600000000     0.6000000000]
          }
        )
        Atomic Masses:
           12.00000    1.00783    1.00783

      GaussianBasisSet:
        nbasis = 36
        nshell = 16
        nprim  = 27
        name = "6-311++G**"
      SCF Parameters:
        maxiter = 100
        density_reset_frequency = 10
        level_shift = 0.250000

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


                              CPU Wall
mpqc:                        1.32 1.34
  calc:                      1.06 1.07
    4. quart. tr.:           0.00 0.00
      bcast0 socc_sum:       0.00 0.00
    RS loop:                 0.36 0.36
      2. quart. tr.:         0.10 0.03
      3. quart. tr.:         0.02 0.02
      PQ loop:               0.23 0.29
      bzerofast trans_int1:  0.00 0.01
      bzerofast trans_int2:  0.00 0.01
      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:                  0.67 0.68
      density:               0.00 0.01
      evals:                 0.00 0.02
      extrap:                0.07 0.03
      fock:                  0.58 0.59
        start thread:        0.29 0.28
        stop thread:         0.00 0.02
  input:                     0.25 0.26
    vector:                  0.08 0.09
      density:               0.00 0.00
      evals:                 0.02 0.01
      extrap:                0.00 0.01
      fock:                  0.05 0.06
        start thread:        0.00 0.00
        stop thread:         0.00 0.00

  End Time: Sat Apr  6 14:13:35 2002

