
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n114
  Start Time: Sun Jan  9 18:47:27 2005

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1

  Using IntegralV3 by default for molecular integrals evaluation

  Reading file /home/cljanss/src/SC/lib/atominfo.kv.

  IntCoorGen: generated 9 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 4 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/pc-0-aug.kv.
      Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(basis):             6     2
      Maximum orthogonalization residual = 2.16204
      Minimum orthogonalization residual = 0.270539
      docc = [ 4 1 ]
      nbasis = 8

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 20487 bytes
      integral cache = 31978937 bytes
      nuclear repulsion energy =   11.9274502439

                       802 integrals
      iter     1 energy =  -55.2019607415 delta = 5.97534e-01
                       802 integrals
      iter     2 energy =  -55.4392428450 delta = 1.84249e-01
                       802 integrals
      iter     3 energy =  -55.4516791940 delta = 4.62186e-02
                       802 integrals
      iter     4 energy =  -55.4526444791 delta = 1.64315e-02
                       802 integrals
      iter     5 energy =  -55.4526850309 delta = 3.57988e-03
                       802 integrals
      iter     6 energy =  -55.4526875619 delta = 9.97984e-04
                       802 integrals
      iter     7 energy =  -55.4526875628 delta = 1.81651e-05

      HOMO is     4  A' =  -0.343041
      LUMO is     5  A' =   0.628812

      total scf energy =  -55.4526875628

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            16     6
        Maximum orthogonalization residual = 5.76082
        Minimum orthogonalization residual = 0.010192
        The number of electrons in the projected density = 9.96161

  docc = [ 4 1 ]
  nbasis = 22

  Molecular formula H3N

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis1_nh3scfpc0augcs
    restart_file  = basis1_nh3scfpc0augcs.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 = 37320 bytes
  integral cache = 31958632 bytes
  nuclear repulsion energy =   11.9274502439

                 22990 integrals
  iter     1 energy =  -55.9475965331 delta = 1.57298e-01
                 23101 integrals
  iter     2 energy =  -56.0221756749 delta = 2.80925e-02
                 23077 integrals
  iter     3 energy =  -56.0308331220 delta = 9.23773e-03
                 23058 integrals
  iter     4 energy =  -56.0324171751 delta = 3.56716e-03
                 23101 integrals
  iter     5 energy =  -56.0328620779 delta = 2.72186e-03
                 23073 integrals
  iter     6 energy =  -56.0328709088 delta = 4.17406e-04
                 23101 integrals
  iter     7 energy =  -56.0328710632 delta = 5.84789e-05
                 23065 integrals
  iter     8 energy =  -56.0328710785 delta = 2.13163e-05
                 23004 integrals
  iter     9 energy =  -56.0328710803 delta = 8.40658e-06
                 23101 integrals
  iter    10 energy =  -56.0328710803 delta = 1.21524e-06
                 23101 integrals
  iter    11 energy =  -56.0328710803 delta = 4.86704e-08
                 23092 integrals
  iter    12 energy =  -56.0328710803 delta = 2.39452e-08

  HOMO is     4  A' =  -0.419982
  LUMO is     5  A' =   0.041288

  total scf energy =  -56.0328710803

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

  Total Gradient:
       1   N   0.0063458463   0.0171751038  -0.0000000000
       2   H  -0.0000386172  -0.0064274564  -0.0032236008
       3   H  -0.0000386172  -0.0064274564   0.0032236008
       4   H  -0.0062686119  -0.0043201910  -0.0000000000
Value of the MolecularEnergy:  -56.0328710803


  Gradient of the MolecularEnergy:
      1    0.0074208645
      2   -0.0042287224
      3   -0.0047986731
      4   -0.0002541829

  Function Parameters:
    value_accuracy    = 3.437172e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.437172e-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: H3N
    molecule<Molecule>: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [    0.0000000000     0.2523658570     0.0000000000]
         2     H [   -0.4861505130    -0.0841219570     0.8247168660]
         3     H [   -0.4861505130    -0.0841219570    -0.8247168660]
         4     H [    0.9523010250    -0.0841219570     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.01475    1    2         N-H
      STRE       s2     1.01475    1    3         N-H
      STRE       s3     1.01000    1    4         N-H
    Bends:
      BEND       b1   108.72635    2    1    3      H-N-H
      BEND       b2   109.95245    2    1    4      H-N-H
      BEND       b3   109.95245    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    54.75160    2    1    3    4   H-N-H-H
      OUT        o2   -54.75160    3    1    2    4   H-N-H-H
      OUT        o3    54.14939    4    1    2    3   H-N-H-H

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

  GaussianBasisSet:
    nbasis = 22
    nshell = 16
    nprim  = 24
    name = "pc-0-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1    N   -1.161192  3.495663  4.665529
      2    H    0.386960  0.613040
      3    H    0.386960  0.613040
      4    H    0.387271  0.612729

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

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "basis1_nh3scfpc0augcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.26 0.29
  NAO:                        0.02 0.02
  calc:                       0.18 0.18
    compute gradient:         0.05 0.05
      nuc rep:                0.00 0.00
      one electron gradient:  0.01 0.01
      overlap gradient:       0.00 0.00
      two electron gradient:  0.04 0.04
        contribution:         0.04 0.04
          start thread:       0.04 0.04
          stop thread:        0.00 0.00
        setup:                0.00 0.01
    vector:                   0.13 0.12
      density:                0.01 0.00
      evals:                  0.00 0.00
      extrap:                 0.02 0.01
      fock:                   0.09 0.10
        accum:                0.00 0.00
        ao_gmat:              0.06 0.07
          start thread:       0.06 0.07
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.02 0.02
  input:                      0.06 0.10
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.00 0.01
        accum:                0.00 0.00
        ao_gmat:              0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.00

  End Time: Sun Jan  9 18:47:28 2005

