
                    MPQC: Massively Parallel Quantum Chemistry
                             Version 2.1.0-alpha-gcc3

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sun Apr  7 06:10:07 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.
  Molecule: setting point group to c2

  IntCoorGen: generated 25 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 18 coordinates
      found 9 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):            11     9
      Maximum orthogonalization residual = 2.39135
      Minimum orthogonalization residual = 0.215104
      docc = [ 7 5 ]
      nbasis = 20

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):            11     9
  Maximum orthogonalization residual = 2.39135
  Minimum orthogonalization residual = 0.215104
  Using guess wavefunction as starting vector

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

      integral intermediate storage = 137940 bytes
      integral cache = 31858700 bytes
      nuclear repulsion energy =   74.8320505232

                     13835 integrals
      iter     1 energy = -130.8664561343 delta = 3.67508e-01
                     14080 integrals
      iter     2 energy = -131.2149843980 delta = 8.13983e-02
                     13783 integrals
      iter     3 energy = -131.2306041769 delta = 2.08743e-02
                     14153 integrals
      iter     4 energy = -131.2314601109 delta = 5.38036e-03
                     13723 integrals
      iter     5 energy = -131.2315284661 delta = 1.30511e-03
                     14320 integrals
      iter     6 energy = -131.2315290763 delta = 1.45464e-04
                     13879 integrals
      iter     7 energy = -131.2315292010 delta = 6.05494e-05
                     13700 integrals
      iter     8 energy = -131.2315292251 delta = 2.71673e-05
                     14355 integrals
      iter     9 energy = -131.2315292281 delta = 1.15154e-05

      HOMO is     7   A =  -0.190839
      LUMO is     6   B =   0.232205

      total scf energy = -131.2315292281

  docc = [ 7 5 ]
  nbasis = 20

  Molecular formula C2H5N

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = symm3_az_c2_scfsto3gauto
    restart_file  = symm3_az_c2_scfsto3gauto.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

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

  integral intermediate storage = 137940 bytes
  integral cache = 31858700 bytes
  nuclear repulsion energy =   74.8320505232

                 13893 integrals
  iter     1 energy = -131.2313967887 delta = 3.71637e-01
                 14327 integrals
  iter     2 energy = -131.2315289585 delta = 9.39433e-05
                 13945 integrals
  iter     3 energy = -131.2315291280 delta = 4.25392e-05
                 13802 integrals
  iter     4 energy = -131.2315291984 delta = 1.73268e-05
                 14361 integrals
  iter     5 energy = -131.2315292081 delta = 8.14081e-06
                 14042 integrals
  iter     6 energy = -131.2315292166 delta = 6.25808e-06
                 14107 integrals
  iter     7 energy = -131.2315292274 delta = 2.00300e-05
                 14365 integrals
  iter     8 energy = -131.2315292281 delta = 5.57721e-08
                 13753 integrals
  iter     9 energy = -131.2315292281 delta = 1.24403e-08

  HOMO is     7   A =  -0.190839
  LUMO is     6   B =   0.232206

  total scf energy = -131.2315292281

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

  Total Gradient:
       1   N   0.0000000000   0.0000000000   0.0144201828
       2   H   0.0000000000  -0.0000000000   0.0346238818
       3   C   0.0062879897  -0.0019624149  -0.0160206198
       4   C  -0.0062879897   0.0019624149  -0.0160206198
       5   H  -0.0021560002  -0.0045985707  -0.0000584084
       6   H   0.0021560002   0.0045985707  -0.0000584084
       7   H  -0.0059831181   0.0020757926  -0.0084430041
       8   H   0.0059831181  -0.0020757926  -0.0084430041

  Value of the MolecularEnergy: -131.2315292281


  Gradient of the MolecularEnergy:
      1    0.0073383802
      2   -0.0008256752
      3    0.0016211500
      4   -0.0096626033
      5   -0.0171344711
      6   -0.0346716231
      7   -0.0356326711
      8    0.0025816051
      9    0.0206331310

  Function Parameters:
    value_accuracy    = 7.171925e-09 (1.000000e-08) (computed)
    gradient_accuracy = 7.171925e-07 (1.000000e-06) (computed)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04)

  Molecular Coordinates:
    IntMolecularCoor Parameters:
      update_bmat = no
      scale_bonds = 1.0000000000
      scale_bends = 1.0000000000
      scale_tors = 1.0000000000
      scale_outs = 1.0000000000
      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: C2H5N
    molecule<Molecule>: (
      symmetry = c2
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.0000000000    -0.5587672612]
         2     H [    0.0000000000     0.0000000000    -1.5597334485]
         3     C [   -0.1305239413    -1.0256877124     0.2904157197]
         4     C [    0.1305239413     1.0256877124     0.2904157197]
         5     H [    0.9573953321     1.7135654218     0.2160957212]
         6     H [   -0.9573953321    -1.7135654218     0.2160957212]
         7     H [    0.6519242803    -1.2285756006     0.9876948032]
         8     H [   -0.6519242803     1.2285756006     0.9876948032]
      }
    )
    Atomic Masses:
       14.00307    1.00783   12.00000   12.00000    1.00783
        1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.00097    1    2         N-H
      STRE       s2     1.33798    1    3         N-C
      STRE       s3     1.33798    1    4         N-C
      STRE       s4     1.07815    4    5         C-H
      STRE       s5     1.07815    3    6         C-H
      STRE       s6     1.06751    3    7         C-H
      STRE       s7     1.06751    4    8         C-H
    Bends:
      BEND       b1   129.39600    2    1    3      H-N-C
      BEND       b2   129.39600    2    1    4      H-N-C
      BEND       b3   101.20799    3    1    4      C-N-C
      BEND       b4   121.34338    1    4    5      N-C-H
      BEND       b5   121.34338    1    3    6      N-C-H
      BEND       b6   119.25857    1    3    7      N-C-H
      BEND       b7   119.07144    6    3    7      H-C-H
      BEND       b8   119.25857    1    4    8      N-C-H
      BEND       b9   119.07144    5    4    8      H-C-H
    Torsions:
      TORS       t1   127.20357    4    1    3    6   C-N-C-H
      TORS       t2   -59.42067    4    1    3    7   C-N-C-H
      TORS       t3   127.20357    3    1    4    5   C-N-C-H
      TORS       t4   -59.42067    3    1    4    8   C-N-C-H
    Out of Plane:
      OUT        o1     0.00000    2    1    3    4   H-N-C-C
      OUT        o2     5.65411    6    3    1    7   H-C-N-H
      OUT        o3    -5.77605    7    3    1    6   H-C-N-H
      OUT        o4     5.65411    5    4    1    8   H-C-N-H
      OUT        o5    -5.77605    8    4    1    5   H-C-N-H

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

  GaussianBasisSet:
    nbasis = 20
    nshell = 11
    nprim  = 33
    name = "STO-3G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    N   -0.242242  3.286263  3.955979
      2    H    0.195712  0.804288
      3    C   -0.003168  3.041703  2.961465
      4    C   -0.003168  3.041703  2.961465
      5    H    0.007059  0.992941
      6    H    0.007059  0.992941
      7    H    0.019374  0.980626
      8    H    0.019374  0.980626

  SCF Parameters:
    maxiter = 40
    density_reset_frequency = 10
    level_shift = 0.000000

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 12
    docc = [ 7 5 ]

  The following keywords in "symm3_az_c2_scfsto3gauto.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.92 1.08
  NAO:                        0.02 0.02
  calc:                       0.56 0.66
    compute gradient:         0.39 0.48
      nuc rep:                0.00 0.00
      one electron gradient:  0.07 0.07
      overlap gradient:       0.01 0.01
      two electron gradient:  0.31 0.39
        contribution:         0.18 0.25
          start thread:       0.18 0.22
          stop thread:        0.00 0.03
        setup:                0.13 0.14
    vector:                   0.16 0.18
      density:                0.01 0.00
      evals:                  0.01 0.01
      extrap:                 0.02 0.01
      fock:                   0.08 0.13
        accum:                0.00 0.00
        ao_gmat:              0.07 0.10
          start thread:       0.07 0.09
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.01 0.02
  input:                      0.34 0.39
    vector:                   0.16 0.17
      density:                0.00 0.00
      evals:                  0.00 0.01
      extrap:                 0.01 0.01
      fock:                   0.12 0.13
        accum:                0.00 0.00
        ao_gmat:              0.08 0.09
          start thread:       0.08 0.08
          stop thread:        0.00 0.01
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.02 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.02

  End Time: Sun Apr  7 06:10:08 2002

