
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n120
  Start Time: Sun Jan  9 18:37:41 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-4-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):           233   176
        Maximum orthogonalization residual = 13.2633
        Minimum orthogonalization residual = 1.41178e-06
        The number of electrons in the projected density = 9.99895

  docc = [ 4 1 ]
  nbasis = 409

  Molecular formula H3N

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis1_nh3scfpc4augcs
    restart_file  = basis1_nh3scfpc4augcs.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 = 13374941 bytes
  integral cache = 17283539 bytes
  nuclear repulsion energy =   11.9274502439

            1950537242 integrals
  iter     1 energy =  -55.9865645484 delta = 1.49860e-02
            1946568656 integrals
  iter     2 energy =  -56.2137320437 delta = 1.39875e-02
            1970075308 integrals
  iter     3 energy =  -56.2227427399 delta = 5.81934e-04
            1952621961 integrals
  iter     4 energy =  -56.2242284869 delta = 1.78358e-04
            1945683867 integrals
  iter     5 energy =  -56.2245346834 delta = 7.67233e-05
            1981059238 integrals
  iter     6 energy =  -56.2245789506 delta = 3.88336e-05
            1985557531 integrals
  iter     7 energy =  -56.2245805886 delta = 3.65153e-06
            1954005982 integrals
  iter     8 energy =  -56.2245807240 delta = 1.18833e-06
            1988512640 integrals
  iter     9 energy =  -56.2245807312 delta = 3.56733e-07
            1949887576 integrals
  iter    10 energy =  -56.2245807324 delta = 1.23593e-07
            1944330602 integrals
  iter    11 energy =  -56.2245807326 delta = 6.64631e-08

  HOMO is     4  A' =  -0.421234
  LUMO is     5  A' =   0.017690

  total scf energy =  -56.2245807326

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

  Total Gradient:
       1   N   0.0059635481   0.0082175751  -0.0000000000
       2   H  -0.0096785656  -0.0034176570   0.0135964827
       3   H  -0.0096785656  -0.0034176570  -0.0135964827
       4   H   0.0133935831  -0.0013822611   0.0000000000
Value of the MolecularEnergy:  -56.2245807326


  Gradient of the MolecularEnergy:
      1    0.0025066072
      2   -0.0040017726
      3    0.0270228537
      4    0.0002803331

  Function Parameters:
    value_accuracy    = 3.432917e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.432917e-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 = 409
    nshell = 105
    nprim  = 138
    name = "pc-4-aug"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    N   -1.049672  3.478290  4.552887  0.015086  0.001797  0.001518  0.000093
      2    H    0.349687  0.646108  0.002891  0.000970  0.000323  0.000020
      3    H    0.349687  0.646108  0.002891  0.000970  0.000323  0.000020
      4    H    0.350298  0.645438  0.002929  0.000990  0.000325  0.000020

  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_nh3scfpc4augcs.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                   CPU     Wall
mpqc:                         10333.97 10333.86
  NAO:                            3.82     3.83
  calc:                       10328.14 10328.02
    compute gradient:          2949.13  2949.09
      nuc rep:                    0.00     0.00
      one electron gradient:      7.73     7.73
      overlap gradient:           1.69     1.69
      two electron gradient:   2939.70  2939.67
        contribution:          2922.11  2922.08
          start thread:        2922.06  2922.03
          stop thread:            0.00     0.00
        setup:                   17.59    17.59
    vector:                    7379.01  7378.93
      density:                    0.41     0.41
      evals:                      2.95     2.96
      extrap:                     1.72     1.72
      fock:                    7372.12  7372.05
        accum:                    0.00     0.00
        ao_gmat:               7366.93  7366.85
          start thread:        7366.93  7366.85
          stop thread:            0.00     0.00
        init pmax:                0.01     0.02
        local data:               0.56     0.56
        setup:                    1.75     1.75
        sum:                      0.00     0.00
        symm:                     2.58     2.56
  input:                          2.00     2.01
    vector:                       0.02     0.02
      density:                    0.00     0.00
      evals:                      0.01     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 21:29:55 2005

