
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n93
  Start Time: Sun Jan  9 18:46:49 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 3 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/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):             4     0     2     1
      Maximum orthogonalization residual = 1.91709
      Minimum orthogonalization residual = 0.341238
      docc = [ 3 0 1 1 ]
      nbasis = 7

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 15938 bytes
      integral cache = 31983614 bytes
      nuclear repulsion energy =    9.2104861547

                       565 integrals
      iter     1 energy =  -74.6502873692 delta = 7.46840e-01
                       565 integrals
      iter     2 energy =  -74.9396377448 delta = 2.26644e-01
                       565 integrals
      iter     3 energy =  -74.9587707069 delta = 6.77230e-02
                       565 integrals
      iter     4 energy =  -74.9598296477 delta = 1.97077e-02
                       565 integrals
      iter     5 energy =  -74.9598805126 delta = 4.60729e-03
                       565 integrals
      iter     6 energy =  -74.9598807963 delta = 3.15131e-04
                       565 integrals
      iter     7 energy =  -74.9598807973 delta = 2.01451e-05

      HOMO is     1  B2 =  -0.387218
      LUMO is     4  A1 =   0.598273

      total scf energy =  -74.9598807973

      Projecting the guess density.

        The number of electrons in the guess density = 10
        Using symmetric orthogonalization.
        n(basis):            42    17    33    23
        Maximum orthogonalization residual = 6.22866
        Minimum orthogonalization residual = 0.000411133
        The number of electrons in the projected density = 9.99639

  docc = [ 3 0 1 1 ]
  nbasis = 115

  Molecular formula H2O

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis1_h2oscfccpvqzc2v
    restart_file  = basis1_h2oscfccpvqzc2v.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 = 3507451 bytes
  integral cache = 28385829 bytes
  nuclear repulsion energy =    9.2104861547

              12713990 integrals
  iter     1 energy =  -75.7231281976 delta = 3.24032e-02
              12754172 integrals
  iter     2 energy =  -76.0472721566 delta = 9.74760e-03
              12739868 integrals
  iter     3 energy =  -76.0615129316 delta = 1.87163e-03
              12756231 integrals
  iter     4 energy =  -76.0641807496 delta = 9.74091e-04
              12727812 integrals
  iter     5 energy =  -76.0644455732 delta = 1.17407e-04
              12743928 integrals
  iter     6 energy =  -76.0646523824 delta = 3.04836e-04
              12756296 integrals
  iter     7 energy =  -76.0646547818 delta = 1.75259e-05
              12749488 integrals
  iter     8 energy =  -76.0646550527 delta = 8.47071e-06
              12734206 integrals
  iter     9 energy =  -76.0646550620 delta = 1.97972e-06
              12756297 integrals
  iter    10 energy =  -76.0646550629 delta = 4.67796e-07
              12748924 integrals
  iter    11 energy =  -76.0646550629 delta = 1.08261e-07
              12756297 integrals
  iter    12 energy =  -76.0646550629 delta = 2.04518e-08

  HOMO is     1  B2 =  -0.506756
  LUMO is     4  A1 =   0.118080

  total scf energy =  -76.0646550629

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

  Total Gradient:
       1   O   0.0000000000   0.0000000000   0.0106191538
       2   H   0.0185575725  -0.0000000000  -0.0053095769
       3   H  -0.0185575725  -0.0000000000  -0.0053095769
Value of the MolecularEnergy:  -76.0646550629


  Gradient of the MolecularEnergy:
      1   -0.0121062711
      2    0.0254791272

  Function Parameters:
    value_accuracy    = 3.897126e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.897126e-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: H2O
    molecule<Molecule>: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     O [    0.0000000000     0.0000000000     0.3700000000]
         2     H [    0.7800000000     0.0000000000    -0.1800000000]
         3     H [   -0.7800000000    -0.0000000000    -0.1800000000]
      }
    )
    Atomic Masses:
       15.99491    1.00783    1.00783

    Bonds:
      STRE       s1     0.95441    1    2         O-H
      STRE       s2     0.95441    1    3         O-H
    Bends:
      BEND       b1   109.62251    2    1    3      H-O-H

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

  GaussianBasisSet:
    nbasis = 115
    nshell = 34
    nprim  = 48
    name = "cc-pVQZ"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G) 
      1    O   -0.937119  3.733639  5.185518  0.016712  0.001102  0.000148
      2    H    0.468560  0.528415  0.002735  0.000193  0.000097
      3    H    0.468560  0.528415  0.002735  0.000193  0.000097

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

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 5
    docc = [ 3 0 1 1 ]

  The following keywords in "basis1_h2oscfccpvqzc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                CPU  Wall
mpqc:                         45.81 45.87
  NAO:                         0.20  0.20
  calc:                       45.41 45.43
    compute gradient:         11.53 11.53
      nuc rep:                 0.00  0.00
      one electron gradient:   0.24  0.23
      overlap gradient:        0.08  0.08
      two electron gradient:  11.21 11.21
        contribution:         10.54 10.54
          start thread:       10.54 10.53
          stop thread:         0.00  0.00
        setup:                 0.67  0.67
    vector:                   33.88 33.91
      density:                 0.00  0.01
      evals:                   0.04  0.04
      extrap:                  0.05  0.04
      fock:                   33.71 33.74
        accum:                 0.00  0.00
        ao_gmat:              33.15 33.16
          start thread:       33.15 33.13
          stop thread:         0.00  0.00
        init pmax:             0.00  0.00
        local data:            0.02  0.05
        setup:                 0.24  0.22
        sum:                   0.00  0.00
        symm:                  0.27  0.27
  input:                       0.20  0.23
    vector:                    0.02  0.02
      density:                 0.00  0.00
      evals:                   0.00  0.00
      extrap:                  0.00  0.00
      fock:                    0.01  0.01
        accum:                 0.00  0.00
        ao_gmat:               0.01  0.00
          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

  End Time: Sun Jan  9 18:47:35 2005

