
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n114
  Start Time: Sun Jan  9 18:47:53 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 1 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 0 coordinates
      found 1 variable coordinates
      found 0 constant coordinates
  Reading file /home/cljanss/src/SC/lib/basis/cc-pv5z.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     0     2     2
      Maximum orthogonalization residual = 1.70692
      Minimum orthogonalization residual = 0.34449
      docc = [ 5 0 2 2 ]
      nbasis = 10

  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 = 31983182 bytes
      nuclear repulsion energy =    7.1815214925

                      2662 integrals
      iter     1 energy = -455.0232590066 delta = 8.54197e-01
                      2645 integrals
      iter     2 energy = -455.1281983259 delta = 1.16645e-01
                      2662 integrals
      iter     3 energy = -455.1328904425 delta = 2.63318e-02
                      2661 integrals
      iter     4 energy = -455.1329545112 delta = 3.03869e-03
                      2662 integrals
      iter     5 energy = -455.1329555818 delta = 1.87396e-04
                      2662 integrals
      iter     6 energy = -455.1329555821 delta = 6.71550e-06

      HOMO is     2  B2 =  -0.424948
      LUMO is     6  A1 =   0.419837

      total scf energy = -455.1329555821

      Projecting the guess density.

        The number of electrons in the guess density = 18
        Using symmetric orthogonalization.
        n(basis):            58    20    36    36
        Maximum orthogonalization residual = 5.81126
        Minimum orthogonalization residual = 5.35181e-05
        The number of electrons in the projected density = 17.9944

  docc = [ 5 0 2 2 ]
  nbasis = 150

  Molecular formula HCl

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis2_hclscfccpv5zc2v
    restart_file  = basis2_hclscfccpv5zc2v.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 = 14631358 bytes
  integral cache = 17187442 bytes
  nuclear repulsion energy =    7.1815214925

              68667636 integrals
  iter     1 energy = -459.2675550579 delta = 7.25983e-01
              68692227 integrals
  iter     2 energy = -460.0982942578 delta = 7.12341e-01
              68723497 integrals
  iter     3 energy = -460.1113439731 delta = 2.41807e-03
              68722711 integrals
  iter     4 energy = -460.1121656793 delta = 1.13949e-03
              68720692 integrals
  iter     5 energy = -460.1123884932 delta = 4.44586e-04
              68723722 integrals
  iter     6 energy = -460.1124029473 delta = 7.04842e-05
              68722752 integrals
  iter     7 energy = -460.1124043987 delta = 2.78216e-05
              68723722 integrals
  iter     8 energy = -460.1124044240 delta = 3.90793e-06
              68723094 integrals
  iter     9 energy = -460.1124044268 delta = 1.00154e-06
              68723722 integrals
  iter    10 energy = -460.1124044271 delta = 3.09977e-07
              68722932 integrals
  iter    11 energy = -460.1124044272 delta = 1.06058e-07
              68722233 integrals
  iter    12 energy = -460.1124044272 delta = 3.31250e-08

  HOMO is     2  B2 =  -0.477425
  LUMO is     6  A1 =   0.089126

  total scf energy = -460.1124044272

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

  Total Gradient:
       1   H   0.0000000000   0.0000000000  -0.0083733737
       2  Cl   0.0000000000   0.0000000000   0.0083733737
Value of the MolecularEnergy: -460.1124044272


  Gradient of the MolecularEnergy:
      1   -0.0083733737

  Function Parameters:
    value_accuracy    = 2.373501e-09 (1.000000e-08) (computed)
    gradient_accuracy = 2.373501e-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: HCl
    molecule<Molecule>: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1     H [    0.0000000000     0.0000000000     0.6263305932]
         2    Cl [    0.0000000000     0.0000000000    -0.6263305932]
      }
    )
    Atomic Masses:
        1.00783   34.96885

    Bonds:
      STRE       s1     1.25266    1    2         H-Cl

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

  GaussianBasisSet:
    nbasis = 150
    nshell = 35
    nprim  = 60
    name = "cc-pV5Z"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D)     ne(F)     ne(G)     ne(H) 
      1    H    0.237565  0.748999  0.011762  0.001189  0.000476  0.000009
      2   Cl   -0.237565  5.882251  11.341091  0.013244  0.000640  0.000165  0.000174

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

  CLSCF Parameters:
    charge = 0.0000000000
    ndocc = 9
    docc = [ 5 0 2 2 ]

  The following keywords in "basis2_hclscfccpv5zc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                                 CPU   Wall
mpqc:                         411.60 411.60
  NAO:                          0.42   0.42
  calc:                       410.51 410.50
    compute gradient:          86.71  86.70
      nuc rep:                  0.00   0.00
      one electron gradient:    0.83   0.82
      overlap gradient:         0.25   0.25
      two electron gradient:   85.63  85.63
        contribution:          80.32  80.31
          start thread:        80.30  80.30
          stop thread:          0.00   0.00
        setup:                  5.31   5.31
    vector:                   323.80 323.80
      density:                  0.01   0.01
      evals:                    0.08   0.07
      extrap:                   0.04   0.06
      fock:                   322.99 322.97
        accum:                  0.00   0.00
        ao_gmat:              320.69 320.67
          start thread:       320.69 320.66
          stop thread:          0.00   0.00
        init pmax:              0.00   0.00
        local data:             0.05   0.08
        setup:                  0.97   0.95
        sum:                    0.00   0.00
        symm:                   1.03   1.03
  input:                        0.67   0.68
    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   0.00
          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:                   0.01   0.00

  End Time: Sun Jan  9 18:54:44 2005

