
                    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 14:13:43 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
        Using Gram-Schmidt orthogonalization.
        n(SO):            17     2     6    11
        n(orthog SO):     15     2     6     9
        WARNING: 4 basis functions discarded.
        Maximum orthogonalization residual = 1
        Minimum orthogonalization residual = 0.099075
        The number of electrons in the projected density = 7.99508

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

  Molecular formula CH2

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = orthog_ch2zapt2v2006311ppgssc2vt1gs
    restart_file  = orthog_ch2zapt2v2006311ppgssc2vt1gs.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_v2)
  Distribution of basis functions between nodes:
     36
   nproc  nbasis  nshell  nfuncmax  ndocc  nsocc  nvir  nfzc  nfzv
    1      36       16       5       3      2      29     0     0  
  Memory available per node:      32000000 Bytes
  Total memory used per node:     95468 Bytes
  Memory required for one pass:   95468 Bytes
  Minimum memory required:        49036 Bytes
  Batch size:                     5
  npass = 1 rest = 0

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

  nuclear repulsion energy =    6.0343091106

  iter     1 energy =  -38.8396852755 delta = 6.04486e-02
  iter     2 energy =  -38.9047809135 delta = 1.22524e-02
  iter     3 energy =  -38.9100036096 delta = 3.01342e-03
  iter     4 energy =  -38.9107000631 delta = 1.00368e-03
  iter     5 energy =  -38.9108513856 delta = 5.53078e-04
  iter     6 energy =  -38.9108635224 delta = 1.76285e-04
  iter     7 energy =  -38.9108640924 delta = 4.03978e-05
  iter     8 energy =  -38.9108641394 delta = 1.15517e-05
  iter     9 energy =  -38.9108641434 delta = 4.45898e-06
  iter    10 energy =  -38.9108641441 delta = 1.83746e-06
  iter    11 energy =  -38.9108641442 delta = 7.04321e-07
  iter    12 energy =  -38.9108641442 delta = 2.79947e-07
  iter    13 energy =  -38.9108641442 delta = 1.17988e-07
  iter    14 energy =  -38.9108641442 delta = 6.32883e-08
  iter    15 energy =  -38.9108641442 delta = 2.57268e-08
  iter    16 energy =  -38.9108641442 delta = 1.17685e-08

  HOMO is     1  B1 =  -0.108610
  LUMO is     4  A1 =   0.097413

  total scf energy =  -38.9108641442
  Number of shell quartets for which AO integrals would
  have been computed without bounds checking: 36992
  Number of shell quartets for which AO integrals
  were computed: 34816
  ROHF energy [au]:                   -38.910864144179
  OPT1 energy [au]:                   -39.038993320369
  OPT2 second order correction [au]:   -0.121220427554
  OPT2 energy [au]:                   -39.032084571733
  ZAPT2 correlation energy [au]:       -0.119783231888
  ZAPT2 energy [au]:                  -39.030647376067

  Value of the MolecularEnergy:  -39.0306473761

  MBPT2:
    Function Parameters:
      value_accuracy    = 5.553751e-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    = 5.553751e-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:                               2.06 2.10
  calc:                             1.80 1.85
    4. quart. tr.:                  0.00 0.00
    RS loop:                        1.02 1.02
      2. quart. tr.:                0.09 0.06
      3. quart. tr.:                0.01 0.01
      PQ loop:                      0.91 0.94
        1. quart. tr.:              0.15 0.14
        erep:                       0.68 0.68
      bzerofast trans_int1:         0.01 0.00
      bzerofast trans_int2:         0.00 0.00
    compute ecorr:                  0.00 0.00
      global sum mo_int_do_so_vir:  0.00 0.00
    global sum socc_sum:            0.00 0.00
    global sum trans_int4:          0.00 0.00
    vector:                         0.76 0.81
      density:                      0.00 0.01
      evals:                        0.01 0.03
      extrap:                       0.07 0.04
      fock:                         0.64 0.70
        start thread:               0.29 0.32
        stop thread:                0.00 0.01
  input:                            0.25 0.25
    vector:                         0.08 0.09
      density:                      0.01 0.00
      evals:                        0.00 0.01
      extrap:                       0.00 0.01
      fock:                         0.07 0.06
        start thread:               0.00 0.00
        stop thread:                0.00 0.00

  End Time: Sat Apr  6 14:13:45 2002

