
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n78
  Start Time: Sun Jan  9 18:47:24 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/aug-cc-pvqz.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):           126    92
        Maximum orthogonalization residual = 9.86195
        Minimum orthogonalization residual = 5.52519e-05
        The number of electrons in the projected density = 9.99762

  docc = [ 4 1 ]
  nbasis = 218

  Molecular formula H3N

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis1_nh3scfaugccpvqzcs
    restart_file  = basis1_nh3scfaugccpvqzcs.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 = 3711963 bytes
  integral cache = 27906101 bytes
  nuclear repulsion energy =   11.9274502439

             165852142 integrals
  iter     1 energy =  -56.0304315725 delta = 1.61204e-02
             166112626 integrals
  iter     2 energy =  -56.2128067990 delta = 5.00326e-03
             166021019 integrals
  iter     3 energy =  -56.2216450938 delta = 6.47693e-04
             166127712 integrals
  iter     4 energy =  -56.2232967830 delta = 2.95328e-04
             166009045 integrals
  iter     5 energy =  -56.2235097581 delta = 8.50160e-05
             166002500 integrals
  iter     6 energy =  -56.2236075031 delta = 8.50458e-05
             166128414 integrals
  iter     7 energy =  -56.2236122264 delta = 1.50048e-05
             166082889 integrals
  iter     8 energy =  -56.2236126021 delta = 5.04679e-06
             166128445 integrals
  iter     9 energy =  -56.2236126069 delta = 4.87661e-07
             166110121 integrals
  iter    10 energy =  -56.2236126093 delta = 4.41561e-07
             165987060 integrals
  iter    11 energy =  -56.2236126094 delta = 8.95695e-08

  HOMO is     4  A' =  -0.421192
  LUMO is     5  A' =   0.026871

  total scf energy =  -56.2236126094

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

  Total Gradient:
       1   N   0.0059624031   0.0080512771   0.0000000000
       2   H  -0.0095970471  -0.0033624757   0.0134587904
       3   H  -0.0095970471  -0.0033624757  -0.0134587904
       4   H   0.0132316911  -0.0013263257  -0.0000000000
Value of the MolecularEnergy:  -56.2236126094


  Gradient of the MolecularEnergy:
      1    0.0024466337
      2   -0.0040009017
      3    0.0267346961
      4    0.0002787180

  Function Parameters:
    value_accuracy    = 4.997537e-09 (1.000000e-08) (computed)
    gradient_accuracy = 4.997537e-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 = 218
    nshell = 61
    nprim  = 77
    name = "aug-cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    N   -1.059533  3.473937  4.567417  0.015754  0.001489  0.000935
      2    H    0.352961  0.643040  0.002753  0.000830  0.000416
      3    H    0.352961  0.643040  0.002753  0.000830  0.000416
      4    H    0.353612  0.642339  0.002784  0.000846  0.000420

  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_nh3scfaugccpvqzcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         613.75 613.79
  NAO:                          0.76   0.76
  calc:                       612.56 612.58
    compute gradient:         169.79 169.79
      nuc rep:                  0.00   0.00
      one electron gradient:    1.05   1.05
      overlap gradient:         0.31   0.31
      two electron gradient:  168.43 168.43
        contribution:         166.01 166.01
          start thread:       165.99 166.00
          stop thread:          0.00   0.00
        setup:                  2.42   2.42
    vector:                   442.77 442.79
      density:                  0.07   0.07
      evals:                    0.48   0.46
      extrap:                   0.27   0.29
      fock:                   441.70 441.72
        accum:                  0.00   0.00
        ao_gmat:              440.61 440.65
          start thread:       440.61 440.65
          stop thread:          0.00   0.00
        init pmax:              0.00   0.01
        local data:             0.18   0.16
        setup:                  0.35   0.34
        sum:                    0.00   0.00
        symm:                   0.51   0.51
  input:                        0.43   0.45
    vector:                     0.02   0.02
      density:                  0.00   0.00
      evals:                    0.01   0.00
      extrap:                   0.00   0.00
      fock:                     0.01   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:                  0.01   0.00
        sum:                    0.00   0.00
        symm:                   0.00   0.00

  End Time: Sun Jan  9 18:57:37 2005

