
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n106
  Start Time: Sun Jan  9 18:53:20 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/6-31gS.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):            15     6
        Maximum orthogonalization residual = 5.21721
        Minimum orthogonalization residual = 0.0227983
        The number of electrons in the projected density = 9.9758

  docc = [ 4 1 ]
  nbasis = 21

  Molecular formula H3N

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = opt_nh3scf631gscsopt
    restart_file  = opt_nh3scf631gscsopt.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = yes
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

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

  integral intermediate storage = 127607 bytes
  integral cache = 31868697 bytes
  nuclear repulsion energy =   11.9274502439

                 26782 integrals
  iter     1 energy =  -56.0722492988 delta = 1.79547e-01
                 26782 integrals
  iter     2 energy =  -56.1743015996 delta = 3.40540e-02
                 26782 integrals
  iter     3 energy =  -56.1819468417 delta = 8.40328e-03
                 26782 integrals
  iter     4 energy =  -56.1832654908 delta = 3.88005e-03
                 26782 integrals
  iter     5 energy =  -56.1834809220 delta = 1.90262e-03
                 26778 integrals
  iter     6 energy =  -56.1834862454 delta = 3.41922e-04
                 26782 integrals
  iter     7 energy =  -56.1834866022 delta = 1.00008e-04
                 26782 integrals
  iter     8 energy =  -56.1834866691 delta = 5.97395e-05
                 26782 integrals
  iter     9 energy =  -56.1834866714 delta = 1.23661e-05
                 26782 integrals
  iter    10 energy =  -56.1834866714 delta = 1.12405e-06

  HOMO is     4  A' =  -0.411765
  LUMO is     5  A' =   0.221903

  total scf energy =  -56.1834866714

  SCF::compute: gradient accuracy = 1.0000000e-04

  Total Gradient:
       1   N   0.0062098652   0.0013046366   0.0000000000
       2   H  -0.0084290448  -0.0011581745   0.0112694588
       3   H  -0.0084290448  -0.0011581745  -0.0112694588
       4   H   0.0106482244   0.0010117124   0.0000000000

  Max Gradient     :   0.0112694588   0.0001000000  no
  Max Displacement :   0.0491389734   0.0001000000  no
  Gradient*Displace:   0.0019440059   0.0001000000  no

  taking step of size 0.132036

  CLHF: changing atomic coordinates:
  Molecular formula: H3N
  molecule<Molecule>: (
    symmetry = cs
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     N [   -0.0036849278     0.2650803154     0.0000000000]
       2     H [   -0.4713064357    -0.0878996506     0.8025849900]
       3     H [   -0.4713064357    -0.0878996506    -0.8025849900]
       4     H [    0.9262977982    -0.0892810281     0.0000000000]
    }
  )
  Atomic Masses:
     14.00307    1.00783    1.00783    1.00783

  SCF::compute: energy accuracy = 1.0890726e-06

  integral intermediate storage = 127607 bytes
  integral cache = 31868697 bytes
  nuclear repulsion energy =   12.1640052718

  Using symmetric orthogonalization.
  n(basis):            15     6
  Maximum orthogonalization residual = 5.28888
  Minimum orthogonalization residual = 0.021586
                 26782 integrals
  iter     1 energy =  -56.1824991169 delta = 1.77208e-01
                 26782 integrals
  iter     2 energy =  -56.1840450621 delta = 4.52271e-03
                 26782 integrals
  iter     3 energy =  -56.1841270864 delta = 1.25230e-03
                 26782 integrals
  iter     4 energy =  -56.1841436741 delta = 3.73220e-04
                 26782 integrals
  iter     5 energy =  -56.1841449827 delta = 1.80112e-04
                 26782 integrals
  iter     6 energy =  -56.1841451612 delta = 8.24192e-05
                 26782 integrals
  iter     7 energy =  -56.1841451730 delta = 2.50478e-05
                 26782 integrals
  iter     8 energy =  -56.1841451732 delta = 3.68397e-06

  HOMO is     4  A' =  -0.417215
  LUMO is     5  A' =   0.225200

  total scf energy =  -56.1841451732

  SCF::compute: gradient accuracy = 1.0890726e-04

  Total Gradient:
       1   N  -0.0005476882  -0.0100379535  -0.0000000000
       2   H   0.0029211774   0.0034062425  -0.0065178452
       3   H   0.0029211774   0.0034062425   0.0065178452
       4   H  -0.0052946667   0.0032254684   0.0000000000

  Max Gradient     :   0.0100379535   0.0001000000  no
  Max Displacement :   0.0111957331   0.0001000000  no
  Gradient*Displace:   0.0003191104   0.0001000000  no

  taking step of size 0.035507

  CLHF: changing atomic coordinates:
  Molecular formula: H3N
  molecule<Molecule>: (
    symmetry = cs
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     N [   -0.0040413784     0.2710048426     0.0000000000]
       2     H [   -0.4725021113    -0.0898244060     0.8078207332]
       3     H [   -0.4725021113    -0.0898244060    -0.8078207332]
       4     H [    0.9290455999    -0.0913560447     0.0000000000]
    }
  )
  Atomic Masses:
     14.00307    1.00783    1.00783    1.00783

  SCF::compute: energy accuracy = 6.0381837e-07

  integral intermediate storage = 127607 bytes
  integral cache = 31868697 bytes
  nuclear repulsion energy =   12.0826388742

  Using symmetric orthogonalization.
  n(basis):            15     6
  Maximum orthogonalization residual = 5.26954
  Minimum orthogonalization residual = 0.0218534
                 26782 integrals
  iter     1 energy =  -56.1841583010 delta = 1.76897e-01
                 26782 integrals
  iter     2 energy =  -56.1843159339 delta = 2.17863e-03
                 26782 integrals
  iter     3 energy =  -56.1843296931 delta = 6.13556e-04
                 26782 integrals
  iter     4 energy =  -56.1843329438 delta = 2.16405e-04
                 26782 integrals
  iter     5 energy =  -56.1843333714 delta = 1.20785e-04
                 26782 integrals
  iter     6 energy =  -56.1843334179 delta = 5.33726e-05
                 26782 integrals
  iter     7 energy =  -56.1843334189 delta = 7.36080e-06
                 26782 integrals
  iter     8 energy =  -56.1843334189 delta = 9.24524e-07

  HOMO is     4  A' =  -0.418096
  LUMO is     5  A' =   0.223576

  total scf energy =  -56.1843334189

  SCF::compute: gradient accuracy = 6.0381837e-05

  Total Gradient:
       1   N   0.0004799108  -0.0029409083   0.0000000000
       2   H   0.0000105735   0.0009169121  -0.0005966027
       3   H   0.0000105735   0.0009169121   0.0005966027
       4   H  -0.0005010577   0.0011070841  -0.0000000000

  Max Gradient     :   0.0029409083   0.0001000000  no
  Max Displacement :   0.0105009194   0.0001000000  no
  Gradient*Displace:   0.0000389189   0.0001000000  yes

  taking step of size 0.034375

  CLHF: changing atomic coordinates:
  Molecular formula: H3N
  molecule<Molecule>: (
    symmetry = cs
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     N [   -0.0046756122     0.2765616903     0.0000000000]
       2     H [   -0.4712243821    -0.0915935625     0.8073674078]
       3     H [   -0.4712243821    -0.0915935625    -0.8073674078]
       4     H [    0.9271243754    -0.0933745792     0.0000000000]
    }
  )
  Atomic Masses:
     14.00307    1.00783    1.00783    1.00783

  SCF::compute: energy accuracy = 6.1186204e-08

  integral intermediate storage = 127607 bytes
  integral cache = 31868697 bytes
  nuclear repulsion energy =   12.0678470980

  Using symmetric orthogonalization.
  n(basis):            15     6
  Maximum orthogonalization residual = 5.26839
  Minimum orthogonalization residual = 0.0218407
                 26782 integrals
  iter     1 energy =  -56.1842828155 delta = 1.77059e-01
                 26782 integrals
  iter     2 energy =  -56.1843494008 delta = 1.29254e-03
                 26782 integrals
  iter     3 energy =  -56.1843548116 delta = 4.51509e-04
                 26782 integrals
  iter     4 energy =  -56.1843555348 delta = 1.19524e-04
                 26782 integrals
  iter     5 energy =  -56.1843557050 delta = 7.69324e-05
                 26782 integrals
  iter     6 energy =  -56.1843557263 delta = 3.38438e-05
                 26782 integrals
  iter     7 energy =  -56.1843557270 delta = 6.83162e-06
                 26782 integrals
  iter     8 energy =  -56.1843557270 delta = 4.71904e-07
                 26782 integrals
  iter     9 energy =  -56.1843557270 delta = 6.82899e-08

  HOMO is     4  A' =  -0.419501
  LUMO is     5  A' =   0.223006

  total scf energy =  -56.1843557270

  SCF::compute: gradient accuracy = 6.1186204e-06

  Total Gradient:
       1   N  -0.0000359603  -0.0003044375  -0.0000000000
       2   H  -0.0000688909   0.0001062767   0.0001367464
       3   H  -0.0000688909   0.0001062767  -0.0001367464
       4   H   0.0001737421   0.0000918840   0.0000000000

  Max Gradient     :   0.0003044375   0.0001000000  no
  Max Displacement :   0.0021519675   0.0001000000  no
  Gradient*Displace:   0.0000014030   0.0001000000  yes

  taking step of size 0.007446

  CLHF: changing atomic coordinates:
  Molecular formula: H3N
  molecule<Molecule>: (
    symmetry = cs
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     N [   -0.0046897658     0.2777004625     0.0000000000]
       2     H [   -0.4708884397    -0.0919715329     0.8069280634]
       3     H [   -0.4708884397    -0.0919715329    -0.8069280634]
       4     H [    0.9264666443    -0.0937574108     0.0000000000]
    }
  )
  Atomic Masses:
     14.00307    1.00783    1.00783    1.00783

  SCF::compute: energy accuracy = 1.1409288e-08

  integral intermediate storage = 127607 bytes
  integral cache = 31868697 bytes
  nuclear repulsion energy =   12.0682882777

  Using symmetric orthogonalization.
  n(basis):            15     6
  Maximum orthogonalization residual = 5.26913
  Minimum orthogonalization residual = 0.021823
                 26782 integrals
  iter     1 energy =  -56.1843533061 delta = 1.77245e-01
                 26782 integrals
  iter     2 energy =  -56.1843562026 delta = 2.43000e-04
                 26782 integrals
  iter     3 energy =  -56.1843564151 delta = 9.05673e-05
                 26782 integrals
  iter     4 energy =  -56.1843564327 delta = 2.16978e-05
                 26782 integrals
  iter     5 energy =  -56.1843564369 delta = 1.19824e-05
                 26782 integrals
  iter     6 energy =  -56.1843564376 delta = 5.77991e-06
                 26782 integrals
  iter     7 energy =  -56.1843564376 delta = 1.07464e-06
                 26782 integrals
  iter     8 energy =  -56.1843564376 delta = 7.45984e-08
                 26782 integrals
  iter     9 energy =  -56.1843564376 delta = 1.63029e-08

  HOMO is     4  A' =  -0.419824
  LUMO is     5  A' =   0.222943

  total scf energy =  -56.1843564376

  SCF::compute: gradient accuracy = 1.1409288e-06

  Total Gradient:
       1   N   0.0000078483   0.0000165065  -0.0000000000
       2   H   0.0000034413  -0.0000065473   0.0000521215
       3   H   0.0000034413  -0.0000065473  -0.0000521215
       4   H  -0.0000147310  -0.0000034120   0.0000000000

  Max Gradient     :   0.0000521215   0.0001000000  yes
  Max Displacement :   0.0001744663   0.0001000000  no
  Gradient*Displace:   0.0000000191   0.0001000000  yes

  taking step of size 0.000282

  CLHF: changing atomic coordinates:
  Molecular formula: H3N
  molecule<Molecule>: (
    symmetry = cs
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1     N [   -0.0046755114     0.2777125003     0.0000000000]
       2     H [   -0.4709175653    -0.0919774011     0.8068357398]
       3     H [   -0.4709175653    -0.0919774011    -0.8068357398]
       4     H [    0.9265106411    -0.0937577122     0.0000000000]
    }
  )
  Atomic Masses:
     14.00307    1.00783    1.00783    1.00783

  SCF::compute: energy accuracy = 3.2560309e-09

  integral intermediate storage = 127607 bytes
  integral cache = 31868697 bytes
  nuclear repulsion energy =   12.0685505000

  Using symmetric orthogonalization.
  n(basis):            15     6
  Maximum orthogonalization residual = 5.26921
  Minimum orthogonalization residual = 0.0218217
                 26782 integrals
  iter     1 energy =  -56.1843564390 delta = 1.77285e-01
                 26782 integrals
  iter     2 energy =  -56.1843564471 delta = 8.80828e-06
                 26782 integrals
  iter     3 energy =  -56.1843564474 delta = 2.12371e-06
                 26782 integrals
  iter     4 energy =  -56.1843564474 delta = 5.77902e-07
                 26782 integrals
  iter     5 energy =  -56.1843564474 delta = 2.55267e-07
                 26782 integrals
  iter     6 energy =  -56.1843564474 delta = 1.24320e-07
                 26782 integrals
  iter     7 energy =  -56.1843564474 delta = 2.83708e-08
                 26782 integrals
  iter     8 energy =  -56.1843564474 delta = 6.32329e-09

  HOMO is     4  A' =  -0.419830
  LUMO is     5  A' =   0.222946

  total scf energy =  -56.1843564474

  SCF::compute: gradient accuracy = 3.2560309e-07

  Total Gradient:
       1   N  -0.0000383449   0.0000028704   0.0000000000
       2   H   0.0000102155   0.0000041273  -0.0000000621
       3   H   0.0000102155   0.0000041273   0.0000000621
       4   H   0.0000179139  -0.0000111251   0.0000000000

  Max Gradient     :   0.0000383449   0.0001000000  yes
  Max Displacement :   0.0000489613   0.0001000000  yes
  Gradient*Displace:   0.0000000026   0.0001000000  yes

  All convergence criteria have been met.
  The optimization has converged.

  Value of the MolecularEnergy:  -56.1843564474

  Function Parameters:
    value_accuracy    = 2.521581e-09 (3.256031e-09) (computed)
    gradient_accuracy = 2.521581e-07 (3.256031e-07) (computed)
    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: H3N
    molecule<Molecule>: (
      symmetry = cs
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     N [   -0.0046755114     0.2777125003     0.0000000000]
         2     H [   -0.4709175653    -0.0919774011     0.8068357398]
         3     H [   -0.4709175653    -0.0919774011    -0.8068357398]
         4     H [    0.9265106411    -0.0937577122     0.0000000000]
      }
    )
    Atomic Masses:
       14.00307    1.00783    1.00783    1.00783

    Bonds:
      STRE       s1     1.00251    1    2         N-H
      STRE       s2     1.00251    1    3         N-H
      STRE       s3     1.00255    1    4         N-H
    Bends:
      BEND       b1   107.18415    2    1    3      H-N-H
      BEND       b2   107.17750    2    1    4      H-N-H
      BEND       b3   107.17750    3    1    4      H-N-H
    Out of Plane:
      OUT        o1    60.15593    2    1    3    4   H-N-H-H
      OUT        o2   -60.15593    3    1    2    4   H-N-H-H
      OUT        o3    60.15952    4    1    2    3   H-N-H-H

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

  GaussianBasisSet:
    nbasis = 21
    nshell = 10
    nprim  = 23
    name = "6-31G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    N   -1.111399  3.503035  4.597980  0.010385
      2    H    0.370467  0.629533
      3    H    0.370467  0.629533
      4    H    0.370465  0.629535

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

  CLSCF Parameters:
    charge = 0
    ndocc = 5
    docc = [ 4 1 ]

  The following keywords in "opt_nh3scf631gscsopt.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.85 0.85
  NAO:                        0.02 0.01
  calc:                       0.75 0.75
    compute gradient:         0.33 0.33
      nuc rep:                0.00 0.00
      one electron gradient:  0.04 0.05
      overlap gradient:       0.03 0.02
      two electron gradient:  0.26 0.27
        contribution:         0.18 0.18
          start thread:       0.18 0.18
          stop thread:        0.00 0.00
        setup:                0.08 0.09
    vector:                   0.41 0.40
      density:                0.01 0.01
      evals:                  0.02 0.02
      extrap:                 0.03 0.03
      fock:                   0.26 0.28
        accum:                0.00 0.00
        ao_gmat:              0.21 0.18
          start thread:       0.21 0.18
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.02 0.01
        setup:                0.01 0.03
        sum:                  0.00 0.00
        symm:                 0.02 0.05
  input:                      0.08 0.09
    vector:                   0.01 0.02
      density:                0.00 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 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 18:53:21 2005

