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

  Machine:    i686-pc-linux-gnu
  User:       cljanss@aros.ca.sandia.gov
  Start Time: Sat Apr  6 13:35:33 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.

  IntCoorGen: generated 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      docc = [ 5 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  docc = [ 5 ]
  nbasis = 30

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = h2ofrq_scf6311gssc2vfrq
    restart_file  = h2ofrq_scf6311gssc2vfrq.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = no
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

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

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 31876 bytes
      integral cache = 31967676 bytes
      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             7
      Maximum orthogonalization residual = 1.9104
      Minimum orthogonalization residual = 0.344888
      nuclear repulsion energy =    9.1571164588

                       733 integrals
      iter     1 energy =  -74.6468200575 delta = 7.47196e-01
                       733 integrals
      iter     2 energy =  -74.9403205745 delta = 2.23216e-01
                       733 integrals
      iter     3 energy =  -74.9595428818 delta = 6.69340e-02
                       733 integrals
      iter     4 energy =  -74.9606520926 delta = 2.02576e-02
                       733 integrals
      iter     5 energy =  -74.9607020706 delta = 4.09811e-03
                       733 integrals
      iter     6 energy =  -74.9607024821 delta = 3.66040e-04
                       733 integrals
      iter     7 energy =  -74.9607024827 delta = 1.47732e-05

      HOMO is     5   A =  -0.386942
      LUMO is     6   A =   0.592900

      total scf energy =  -74.9607024827

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(SO):            30
        Maximum orthogonalization residual = 4.46641
        Minimum orthogonalization residual = 0.0188915
        The number of electrons in the projected density = 9.99139

  nuclear repulsion energy =    9.1571164588

                127194 integrals
  iter     1 energy =  -75.7283928106 delta = 9.87360e-02
                127292 integrals
  iter     2 energy =  -76.0314750633 delta = 3.60005e-02
                127291 integrals
  iter     3 energy =  -76.0437203673 delta = 6.49018e-03
                127292 integrals
  iter     4 energy =  -76.0452918417 delta = 2.49056e-03
                127291 integrals
  iter     5 energy =  -76.0456219144 delta = 9.38963e-04
                127291 integrals
  iter     6 energy =  -76.0456765911 delta = 5.91379e-04
                127292 integrals
  iter     7 energy =  -76.0456769437 delta = 3.76481e-05
                127292 integrals
  iter     8 energy =  -76.0456769851 delta = 1.26111e-05
                127291 integrals
  iter     9 energy =  -76.0456769889 delta = 3.98043e-06

  HOMO is     5   A =  -0.497602
  LUMO is     6   A =   0.150997

  total scf energy =  -76.0456769889

  Value of the MolecularEnergy:  -76.0456769889

  The external rank is 6
  Computing molecular hessian from 6 displacements:
  Starting at displacement: 0
  Hessian options: 
    displacement: 0.01 bohr
    gradient_accuracy: 1e-05 au
    eliminate_cubic_terms: yes
    only_totally_symmetric: no

  Beginning displacement 0:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1571164588

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46641
  Minimum orthogonalization residual = 0.0188915
                127284 integrals
  iter     1 energy =  -76.0456771429 delta = 8.83363e-02
                127292 integrals
  iter     2 energy =  -76.0456769891 delta = 1.23427e-07

  HOMO is     5   A =  -0.497601
  LUMO is     6   A =   0.150997

  total scf energy =  -76.0456769891

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O  -0.0000000000  -0.0000000000   0.0142374752
       2   H   0.0231236234   0.0000000000  -0.0071187376
       3   H  -0.0231236234   0.0000000000  -0.0071187376

  Beginning displacement 1:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1315880753

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.4655
  Minimum orthogonalization residual = 0.018966
                127284 integrals
  iter     1 energy =  -76.0453918693 delta = 8.78600e-02
                127292 integrals
  iter     2 energy =  -76.0455638311 delta = 1.59498e-03
                127289 integrals
  iter     3 energy =  -76.0455680474 delta = 2.63675e-04
                127292 integrals
  iter     4 energy =  -76.0455683139 delta = 4.34224e-05
                127291 integrals
  iter     5 energy =  -76.0455683517 delta = 1.37402e-05
                127291 integrals
  iter     6 energy =  -76.0455683612 delta = 7.66141e-06
                127292 integrals
  iter     7 energy =  -76.0455683616 delta = 1.46595e-06
                127292 integrals
  iter     8 energy =  -76.0455683616 delta = 2.82450e-07

  HOMO is     5   A =  -0.497655
  LUMO is     6   A =   0.150478

  total scf energy =  -76.0455683616

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O  -0.0000000000   0.0000000000   0.0190185049
       2   H   0.0246707370  -0.0000000000  -0.0095092524
       3   H  -0.0246707370  -0.0000000000  -0.0095092524

  Beginning displacement 2:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1948760979

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.47756
  Minimum orthogonalization residual = 0.0185928
                127284 integrals
  iter     1 energy =  -76.0455178037 delta = 8.93940e-02
                127292 integrals
  iter     2 energy =  -76.0459950330 delta = 2.68219e-03
                127291 integrals
  iter     3 energy =  -76.0460060703 delta = 4.18983e-04
                127292 integrals
  iter     4 energy =  -76.0460069368 delta = 7.64385e-05
                127291 integrals
  iter     5 energy =  -76.0460070603 delta = 2.34188e-05
                127291 integrals
  iter     6 energy =  -76.0460070931 delta = 1.46368e-05
                127292 integrals
  iter     7 energy =  -76.0460070941 delta = 2.31874e-06
                127292 integrals
  iter     8 energy =  -76.0460070941 delta = 5.30064e-07

  HOMO is     5   A =  -0.497942
  LUMO is     6   A =   0.151516

  total scf energy =  -76.0460070941

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O  -0.0000000000  -0.0000000000   0.0099764904
       2   H   0.0195527304   0.0000000000  -0.0049882452
       3   H  -0.0195527304   0.0000000000  -0.0049882452

  Beginning displacement 3:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1824897339

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46728
  Minimum orthogonalization residual = 0.0188248
                127284 integrals
  iter     1 energy =  -76.0455956137 delta = 8.84118e-02
                127292 integrals
  iter     2 energy =  -76.0457323416 delta = 9.31309e-04
                127291 integrals
  iter     3 energy =  -76.0457348549 delta = 1.46121e-04
                127292 integrals
  iter     4 energy =  -76.0457349005 delta = 2.15334e-05
                127292 integrals
  iter     5 energy =  -76.0457349073 delta = 4.23235e-06
                127291 integrals
  iter     6 energy =  -76.0457349088 delta = 3.02550e-06
                127292 integrals
  iter     7 energy =  -76.0457349089 delta = 1.02427e-06
                127291 integrals
  iter     8 energy =  -76.0457349089 delta = 1.75888e-07

  HOMO is     5   A =  -0.497547
  LUMO is     6   A =   0.151510

  total scf energy =  -76.0457349089

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O   0.0000000000  -0.0000000000   0.0094663470
       2   H   0.0215341123   0.0000000000  -0.0047331735
       3   H  -0.0215341123  -0.0000000000  -0.0047331735

  Beginning displacement 4:
  Molecule: setting point group to c1
  Displacement is A1 in c2v.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1196611049

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.4553
  Minimum orthogonalization residual = 0.0191947
                127284 integrals
  iter     1 energy =  -76.0448017812 delta = 8.74325e-02
                127292 integrals
  iter     2 energy =  -76.0452732341 delta = 2.52791e-03
                127291 integrals
  iter     3 energy =  -76.0452843130 delta = 4.09889e-04
                127292 integrals
  iter     4 energy =  -76.0452852010 delta = 7.62294e-05
                127291 integrals
  iter     5 energy =  -76.0452853415 delta = 2.42589e-05
                127291 integrals
  iter     6 energy =  -76.0452853793 delta = 1.58471e-05
                127292 integrals
  iter     7 energy =  -76.0452853804 delta = 2.41390e-06
                127292 integrals
  iter     8 energy =  -76.0452853805 delta = 5.49486e-07

  HOMO is     5   A =  -0.497265
  LUMO is     6   A =   0.150471

  total scf energy =  -76.0452853805

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0183700475
       2   H   0.0266018805   0.0000000000  -0.0091850237
       3   H  -0.0266018805  -0.0000000000  -0.0091850237

  Beginning displacement 5:
  Displacement is B1 in c2v.  Using point group c1 for displaced molecule.

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1574031199

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46643
  Minimum orthogonalization residual = 0.0188804
                127284 integrals
  iter     1 energy =  -76.0451719061 delta = 8.88057e-02
                127292 integrals
  iter     2 energy =  -76.0456033067 delta = 1.62602e-03
                127290 integrals
  iter     3 energy =  -76.0456111892 delta = 2.48275e-04
                127292 integrals
  iter     4 energy =  -76.0456118015 delta = 4.60190e-05
                127291 integrals
  iter     5 energy =  -76.0456118760 delta = 1.40824e-05
                127291 integrals
  iter     6 energy =  -76.0456118944 delta = 8.49606e-06
                127292 integrals
  iter     7 energy =  -76.0456118953 delta = 2.09014e-06
                127291 integrals
  iter     8 energy =  -76.0456118953 delta = 3.70289e-07

  HOMO is     5   A =  -0.497605
  LUMO is     6   A =   0.150981

  total scf energy =  -76.0456118953

  SCF::compute: gradient accuracy = 1.0000000e-05

  Total Gradient:
       1   O   0.0098478616  -0.0000000000   0.0140810913
       2   H   0.0181130403   0.0000000000  -0.0035729663
       3   H  -0.0279609018   0.0000000000  -0.0105081251
  The external rank is 6

  Frequencies (cm-1; negative is imaginary):
  A1
     1  3860.79
     2  1753.23

  B1
     3  3982.05

  THERMODYNAMIC ANALYSIS:

  Contributions to the nonelectronic enthalpy at 298.15 K:
                     kJ/mol       kcal/mol
    E0vib        =   57.3972      13.7183
    Evib(T)      =    0.0044       0.0011
    Erot(T)      =    3.7185       0.8887
    Etrans(T)    =    3.7185       0.8887
    PV(T)        =    2.4790       0.5925
    Total nonelectronic enthalpy:
    H_nonel(T)   =   67.3176      16.0893

  Contributions to the entropy at 298.15 K and 1.0 atm:
                     J/(mol*K)    cal/(mol*K)
    S_trans(T,P) =  144.8020      34.6085
    S_rot(T)     =   43.5773      10.4152
    S_vib(T)     =    0.0167       0.0040
    S_el         =    0.0000       0.0000
    Total entropy:
    S_total(T,P) =  188.3959      45.0277
  
  Various data used for thermodynamic analysis:
  
  Nonlinear molecule
  Principal moments of inertia (amu*angstrom^2): 0.54952, 1.23885, 1.78837
  Point group: c2v
  Order of point group: 4
  Rotational symmetry number: 2
  Rotational temperatures (K): 44.1373, 19.5780, 13.5622
  Electronic degeneracy: 1

  Function Parameters:
    value_accuracy    = 9.224063e-08 (1.000000e-07)
    gradient_accuracy = 9.224063e-06 (1.000000e-06)
    hessian_accuracy  = 0.000000e+00 (1.000000e-04) (computed)

  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: H2O
    molecule<Molecule>: (
      symmetry = c1
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3693729440]
         2     H [    0.7839758990     0.0000000000    -0.1846864720]
         3     H [   -0.7839758990     0.0000000000    -0.1846864720]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.96000    1    2         O-H
      STRE       s2     0.96000    1    3         O-H
    Bends:
      BEND       b1   109.50000    2    1    3      H-O-H

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

  GaussianBasisSet:
    nbasis = 30
    nshell = 13
    nprim  = 24
    name = "6-311G**"

  SCF::compute: energy accuracy = 1.0000000e-07

  integral intermediate storage = 260598 bytes
  integral cache = 31731962 bytes
  nuclear repulsion energy =    9.1571164588

  Using symmetric orthogonalization.
  n(SO):            30
  Maximum orthogonalization residual = 4.46641
  Minimum orthogonalization residual = 0.0188915
                127284 integrals
  iter     1 energy =  -76.0453740011 delta = 8.83463e-02
                127292 integrals
  iter     2 energy =  -76.0456711669 delta = 1.14120e-03
                127291 integrals
  iter     3 energy =  -76.0456764986 delta = 1.80316e-04
                127292 integrals
  iter     4 energy =  -76.0456769294 delta = 3.23010e-05
                127291 integrals
  iter     5 energy =  -76.0456769821 delta = 1.11988e-05
                127291 integrals
  iter     6 energy =  -76.0456769888 delta = 4.68550e-06
                127292 integrals
  iter     7 energy =  -76.0456769891 delta = 1.09801e-06
                127282 integrals
  iter     8 energy =  -76.0456769891 delta = 2.46052e-07

  HOMO is     5   A =  -0.497601
  LUMO is     6   A =   0.150997

  total scf energy =  -76.0456769891
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1    O   -0.905149  3.736351  5.161302  0.007496
      2    H    0.452574  0.544600  0.002825
      3    H    0.452574  0.544600  0.002825

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

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

  The following keywords in "h2ofrq_scf6311gssc2vfrq.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         3.65 4.00
  NAO:                        0.24 0.26
    vector:                   0.22 0.24
      density:                0.00 0.00
      evals:                  0.01 0.01
      extrap:                 0.02 0.01
      fock:                   0.17 0.18
        accum:                0.00 0.00
        ao_gmat:              0.15 0.18
          start thread:       0.15 0.15
          stop thread:        0.00 0.02
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00
  calc:                       0.29 0.30
    vector:                   0.29 0.30
      density:                0.00 0.00
      evals:                  0.02 0.02
      extrap:                 0.02 0.01
      fock:                   0.18 0.20
        accum:                0.00 0.00
        ao_gmat:              0.16 0.19
          start thread:       0.16 0.17
          stop thread:        0.00 0.02
        init pmax:            0.01 0.00
        local data:           0.00 0.00
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.01 0.00
      vector:                 0.02 0.02
        density:              0.00 0.00
        evals:                0.00 0.00
        extrap:               0.00 0.00
        fock:                 0.02 0.01
          accum:              0.00 0.00
          ao_gmat:            0.01 0.01
            start thread:     0.01 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
  hessian:                    2.98 3.30
    compute gradient:         1.68 1.91
      nuc rep:                0.00 0.00
      one electron gradient:  0.12 0.12
      overlap gradient:       0.05 0.04
      two electron gradient:  1.51 1.75
        contribution:         0.89 1.13
          start thread:       0.89 0.89
          stop thread:        0.00 0.23
        setup:                0.62 0.62
    vector:                   1.28 1.37
      density:                0.02 0.02
      evals:                  0.07 0.08
      extrap:                 0.07 0.07
      fock:                   0.90 1.01
        accum:                0.00 0.00
        ao_gmat:              0.87 0.97
          start thread:       0.86 0.86
          stop thread:        0.00 0.11
        init pmax:            0.00 0.00
        local data:           0.03 0.01
        setup:                0.00 0.00
        sum:                  0.00 0.00
        symm:                 0.00 0.02
  input:                      0.13 0.14

  End Time: Sat Apr  6 13:35:37 2002

