
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n84
  Start Time: Sun Jan  9 18:47:16 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/6-31g.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     1     1
      Maximum orthogonalization residual = 1.74886
      Minimum orthogonalization residual = 0.295158
      docc = [ 2 0 0 0 ]
      nbasis = 6

  CLSCF::init: total charge = 0

  Projecting guess wavefunction into the present basis set

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

      integral intermediate storage = 12398 bytes
      integral cache = 31987266 bytes
      nuclear repulsion energy =    1.1339512479

                       510 integrals
      iter     1 energy =   -7.8080178810 delta = 4.76115e-01
                       510 integrals
      iter     2 energy =   -7.8570354013 delta = 6.55902e-02
                       510 integrals
      iter     3 energy =   -7.8598570510 delta = 2.25871e-02
                       510 integrals
      iter     4 energy =   -7.8604845032 delta = 1.39619e-02
                       510 integrals
      iter     5 energy =   -7.8605385713 delta = 5.55944e-03
                       510 integrals
      iter     6 energy =   -7.8605386543 delta = 2.20505e-04
                       510 integrals
      iter     7 energy =   -7.8605386556 delta = 2.32220e-05

      HOMO is     2  A1 =  -0.301199
      LUMO is     3  A1 =   0.079500

      total scf energy =   -7.8605386556

      Projecting the guess density.

        The number of electrons in the guess density = 4
        Using symmetric orthogonalization.
        n(basis):             7     0     2     2
        Maximum orthogonalization residual = 3.00886
        Minimum orthogonalization residual = 0.0602085
        The number of electrons in the projected density = 3.98645

  docc = [ 2 0 0 0 ]
  nbasis = 11

  Molecular formula HLi

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = basis1_lihscf631gc2v
    restart_file  = basis1_lihscf631gc2v.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 = 18863 bytes
  integral cache = 31980081 bytes
  nuclear repulsion energy =    1.1339512479

                  3477 integrals
  iter     1 energy =   -7.9618680733 delta = 2.65419e-01
                  3477 integrals
  iter     2 energy =   -7.9703382799 delta = 3.86351e-02
                  3477 integrals
  iter     3 energy =   -7.9707104464 delta = 1.03547e-02
                  3477 integrals
  iter     4 energy =   -7.9707219507 delta = 1.36182e-03
                  3477 integrals
  iter     5 energy =   -7.9707234001 delta = 2.56647e-04
                  3477 integrals
  iter     6 energy =   -7.9707236346 delta = 1.26650e-04
                  3477 integrals
  iter     7 energy =   -7.9707236355 delta = 6.60616e-06
                  3477 integrals
  iter     8 energy =   -7.9707236355 delta = 1.25942e-06
                  3477 integrals
  iter     9 energy =   -7.9707236355 delta = 2.29170e-07

  HOMO is     2  A1 =  -0.310894
  LUMO is     3  A1 =   0.013408

  total scf energy =   -7.9707236355

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

  Total Gradient:
       1  Li   0.0000000000   0.0000000000  -0.0444292822
       2   H   0.0000000000   0.0000000000   0.0444292822
Value of the MolecularEnergy:   -7.9707236355


  Gradient of the MolecularEnergy:
      1   -0.0444292822

  Function Parameters:
    value_accuracy    = 3.812363e-09 (1.000000e-08) (computed)
    gradient_accuracy = 3.812363e-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: HLi
    molecule<Molecule>: (
      symmetry = c2v
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Li [    0.0000000000     0.0000000000     0.7000000000]
         2     H [    0.0000000000     0.0000000000    -0.7000000000]
      }
    )
    Atomic Masses:
        7.01600    1.00783

    Bonds:
      STRE       s1     1.40000    1    2         Li-H

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

  GaussianBasisSet:
    nbasis = 11
    nshell = 5
    nprim  = 14
    name = "6-31G"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P) 
      1   Li    0.760415  2.209562  0.030023
      2    H   -0.760415  1.760415

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

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

  The following keywords in "basis1_lihscf631gc2v.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.14 0.15
  NAO:                        0.01 0.01
  calc:                       0.05 0.05
    compute gradient:         0.01 0.02
      nuc rep:                0.00 0.00
      one electron gradient:  0.00 0.00
      overlap gradient:       0.00 0.00
      two electron gradient:  0.01 0.01
        contribution:         0.00 0.00
          start thread:       0.00 0.00
          stop thread:        0.00 0.00
        setup:                0.01 0.01
    vector:                   0.04 0.04
      density:                0.01 0.00
      evals:                  0.01 0.00
      extrap:                 0.00 0.01
      fock:                   0.01 0.02
        accum:                0.00 0.00
        ao_gmat:              0.01 0.01
          start thread:       0.01 0.01
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.00
        setup:                0.00 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01
  input:                      0.08 0.09
    vector:                   0.02 0.02
      density:                0.00 0.00
      evals:                  0.00 0.00
      extrap:                 0.01 0.00
      fock:                   0.01 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:                 0.01 0.00

  End Time: Sun Jan  9 18:47:16 2005

