
                    MPQC: Massively Parallel Quantum Chemistry
                                Version 2.3.0-alpha

  Machine:    i686-pc-linux-gnu
  User:       cljanss@n68
  Start Time: Sun Jan  9 18:53:05 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 4 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 3 coordinates
      found 1 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):             3     0     0     0     0     2     1     1
      Maximum orthogonalization residual = 1.78036
      Minimum orthogonalization residual = 0.220063
      docc = [ 2 0 0 0 0 1 0 0 ]
      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 =    3.4600050896

                       565 integrals
      iter     1 energy =  -15.5444771441 delta = 4.81608e-01
                       565 integrals
      iter     2 energy =  -15.5609921596 delta = 5.17665e-02
                       565 integrals
      iter     3 energy =  -15.5612747550 delta = 8.23412e-03
                       565 integrals
      iter     4 energy =  -15.5612780248 delta = 1.04461e-03
                       565 integrals
      iter     5 energy =  -15.5612780338 delta = 5.77150e-05

      HOMO is     1 B1u =  -0.427823
      LUMO is     1 B2u =   0.211050

      total scf energy =  -15.5612780338

      Projecting the guess density.

        The number of electrons in the guess density = 6
        Using symmetric orthogonalization.
        n(basis):             8     1     1     1     0     4     2     2
        Maximum orthogonalization residual = 4.62633
        Minimum orthogonalization residual = 0.0133051
        The number of electrons in the projected density = 5.99822

  docc = [ 2 0 0 0 0 1 0 0 ]
  nbasis = 19

  Molecular formula H2Be

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = opt_beh2scf631gsd2hopt
    restart_file  = opt_beh2scf631gsd2hopt.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 = 118164 bytes
  integral cache = 31878796 bytes
  nuclear repulsion energy =    3.4600050896

                 19105 integrals
  iter     1 energy =  -15.7445144673 delta = 1.68234e-01
                 19107 integrals
  iter     2 energy =  -15.7647631210 delta = 3.61146e-02
                 19107 integrals
  iter     3 energy =  -15.7651810827 delta = 3.29478e-03
                 19106 integrals
  iter     4 energy =  -15.7651936699 delta = 5.28023e-04
                 19108 integrals
  iter     5 energy =  -15.7651942852 delta = 1.48934e-04
                 19106 integrals
  iter     6 energy =  -15.7651942946 delta = 2.27537e-05

  HOMO is     1 B1u =  -0.449262
  LUMO is     1 B2u =   0.092230

  total scf energy =  -15.7651942946

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

  Total Gradient:
       1  Be   0.0000000000   0.0000000000  -0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0117167592
       3   H   0.0000000000   0.0000000000   0.0117167592

  Max Gradient     :   0.0117167592   0.0001000000  no
  Max Displacement :   0.0209378485   0.0001000000  no
  Gradient*Displace:   0.0004906475   0.0001000000  no

  taking step of size 0.029611

  CLHF: changing atomic coordinates:
  Molecular formula: H2Be
  molecule<Molecule>: (
    symmetry = d2h
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1    Be [    0.0000000000     0.0000000000     0.0000000000]
       2     H [    0.0000000000     0.0000000000     1.3110798331]
       3     H [    0.0000000000     0.0000000000    -1.3110798331]
    }
  )
  Atomic Masses:
      9.01218    1.00783    1.00783

  SCF::compute: energy accuracy = 8.2849999e-07

  integral intermediate storage = 118164 bytes
  integral cache = 31878796 bytes
  nuclear repulsion energy =    3.4307648573

  Using symmetric orthogonalization.
  n(basis):             8     1     1     1     0     4     2     2
  Maximum orthogonalization residual = 4.60953
  Minimum orthogonalization residual = 0.0133138
                 19098 integrals
  iter     1 energy =  -15.7655302250 delta = 1.60306e-01
                 19107 integrals
  iter     2 energy =  -15.7656001936 delta = 1.24376e-03
                 19105 integrals
  iter     3 energy =  -15.7656012429 delta = 1.54832e-04
                 19108 integrals
  iter     4 energy =  -15.7656012588 delta = 2.18538e-05
                 19097 integrals
  iter     5 energy =  -15.7656012591 delta = 3.44712e-06

  HOMO is     1 B1u =  -0.447715
  LUMO is     1 B3u =   0.091826

  total scf energy =  -15.7656012591

  SCF::compute: gradient accuracy = 8.2849999e-05

  Total Gradient:
       1  Be   0.0000000000   0.0000000000  -0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0077487954
       3   H   0.0000000000   0.0000000000   0.0077487954

  Max Gradient     :   0.0077487954   0.0001000000  no
  Max Displacement :   0.0408882521   0.0001000000  no
  Gradient*Displace:   0.0006336694   0.0001000000  no

  taking step of size 0.057825

  CLHF: changing atomic coordinates:
  Molecular formula: H2Be
  molecule<Molecule>: (
    symmetry = d2h
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1    Be [    0.0000000000     0.0000000000     0.0000000000]
       2     H [    0.0000000000     0.0000000000     1.3327169659]
       3     H [    0.0000000000     0.0000000000    -1.3327169659]
    }
  )
  Atomic Masses:
      9.01218    1.00783    1.00783

  SCF::compute: energy accuracy = 5.4792258e-07

  integral intermediate storage = 118164 bytes
  integral cache = 31878796 bytes
  nuclear repulsion energy =    3.3750651727

  Using symmetric orthogonalization.
  n(basis):             8     1     1     1     0     4     2     2
  Maximum orthogonalization residual = 4.57699
  Minimum orthogonalization residual = 0.0133323
                 19098 integrals
  iter     1 energy =  -15.7656762529 delta = 1.60261e-01
                 19107 integrals
  iter     2 energy =  -15.7659295663 delta = 2.34145e-03
                 19105 integrals
  iter     3 energy =  -15.7659334785 delta = 2.91117e-04
                 19108 integrals
  iter     4 energy =  -15.7659335360 delta = 4.17571e-05
                 19097 integrals
  iter     5 energy =  -15.7659335370 delta = 6.31023e-06

  HOMO is     1 B1u =  -0.444731
  LUMO is     1 B3u =   0.091025

  total scf energy =  -15.7659335370

  SCF::compute: gradient accuracy = 5.4792258e-05

  Total Gradient:
       1  Be   0.0000000000   0.0000000000  -0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0004808079
       3   H   0.0000000000   0.0000000000   0.0004808079
  NOTICE: function()->actual_gradient_accuracy() > accuracy_:
          function()->actual_gradient_accuracy() =  4.32292430e-05
                                       accuracy_ =  3.39982497e-05

  SCF::compute: energy accuracy = 3.3998250e-07

  integral intermediate storage = 118164 bytes
  integral cache = 31878796 bytes
  nuclear repulsion energy =    3.3750651727

                 19098 integrals
  iter     1 energy =  -15.7659330035 delta = 1.60194e-01
                 19108 integrals
  iter     2 energy =  -15.7659335370 delta = 2.01880e-06
                 19105 integrals
  iter     3 energy =  -15.7659335370 delta = 9.29318e-07
                 19105 integrals
  iter     4 energy =  -15.7659335370 delta = 4.07092e-07
                 19105 integrals
  iter     5 energy =  -15.7659335370 delta = 3.64439e-07

  HOMO is     1 B1u =  -0.444731
  LUMO is     1 B3u =   0.091025

  total scf energy =  -15.7659335370

  SCF::compute: gradient accuracy = 3.3998250e-05

  Total Gradient:
       1  Be   0.0000000000   0.0000000000  -0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0004808111
       3   H   0.0000000000   0.0000000000   0.0004808111

  Max Gradient     :   0.0004808111   0.0001000000  no
  Max Displacement :   0.0027049490   0.0001000000  no
  Gradient*Displace:   0.0000026011   0.0001000000  yes

  taking step of size 0.003825

  CLHF: changing atomic coordinates:
  Molecular formula: H2Be
  molecule<Molecule>: (
    symmetry = d2h
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1    Be [    0.0000000000     0.0000000000     0.0000000000]
       2     H [    0.0000000000     0.0000000000     1.3341483633]
       3     H [    0.0000000000     0.0000000000    -1.3341483633]
    }
  )
  Atomic Masses:
      9.01218    1.00783    1.00783

  SCF::compute: energy accuracy = 3.3998482e-08

  integral intermediate storage = 118164 bytes
  integral cache = 31878796 bytes
  nuclear repulsion energy =    3.3714440913

  Using symmetric orthogonalization.
  n(basis):             8     1     1     1     0     4     2     2
  Maximum orthogonalization residual = 4.57485
  Minimum orthogonalization residual = 0.0133336
                 19098 integrals
  iter     1 energy =  -15.7659332800 delta = 1.60193e-01
                 19108 integrals
  iter     2 energy =  -15.7659348772 delta = 1.52789e-04
                 19105 integrals
  iter     3 energy =  -15.7659348942 delta = 1.96474e-05
                 19108 integrals
  iter     4 energy =  -15.7659348945 delta = 2.70677e-06
                 19098 integrals
  iter     5 energy =  -15.7659348945 delta = 5.24751e-07

  HOMO is     1 B1u =  -0.444535
  LUMO is     1 B2u =   0.090972

  total scf energy =  -15.7659348945

  SCF::compute: gradient accuracy = 3.3998482e-06

  Total Gradient:
       1  Be   0.0000000000   0.0000000000   0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0000214854
       3   H   0.0000000000   0.0000000000   0.0000214854
  NOTICE: function()->actual_gradient_accuracy() > accuracy_:
          function()->actual_gradient_accuracy() =  2.96386637e-06
                                       accuracy_ =  1.51924408e-06

  SCF::compute: energy accuracy = 1.5192441e-08

  integral intermediate storage = 118164 bytes
  integral cache = 31878796 bytes
  nuclear repulsion energy =    3.3714440913

                 19098 integrals
  iter     1 energy =  -15.7659343720 delta = 1.60190e-01
                 19108 integrals
  iter     2 energy =  -15.7659348945 delta = 1.98095e-06
                 19105 integrals
  iter     3 energy =  -15.7659348945 delta = 9.11305e-07
                 19105 integrals
  iter     4 energy =  -15.7659348945 delta = 4.03753e-07
                 19104 integrals
  iter     5 energy =  -15.7659348945 delta = 2.02268e-07
                 19105 integrals
  iter     6 energy =  -15.7659348945 delta = 4.70148e-07

  HOMO is     1 B1u =  -0.444535
  LUMO is     1 B2u =   0.090972

  total scf energy =  -15.7659348945

  SCF::compute: gradient accuracy = 1.5192441e-06

  Total Gradient:
       1  Be   0.0000000000   0.0000000000  -0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0000214852
       3   H   0.0000000000   0.0000000000   0.0000214852

  Max Gradient     :   0.0000214852   0.0001000000  yes
  Max Displacement :   0.0001265252   0.0001000000  no
  Gradient*Displace:   0.0000000054   0.0001000000  yes

  taking step of size 0.000179

  CLHF: changing atomic coordinates:
  Molecular formula: H2Be
  molecule<Molecule>: (
    symmetry = d2h
    unit = "angstrom"
    {  n atoms                        geometry                     }={
       1    Be [    0.0000000000     0.0000000000     0.0000000000]
       2     H [    0.0000000000     0.0000000000     1.3342153176]
       3     H [    0.0000000000     0.0000000000    -1.3342153176]
    }
  )
  Atomic Masses:
      9.01218    1.00783    1.00783

  SCF::compute: energy accuracy = 1.5192311e-09

  integral intermediate storage = 118164 bytes
  integral cache = 31878796 bytes
  nuclear repulsion energy =    3.3712749038

  Using symmetric orthogonalization.
  n(basis):             8     1     1     1     0     4     2     2
  Maximum orthogonalization residual = 4.57475
  Minimum orthogonalization residual = 0.0133336
                 19098 integrals
  iter     1 energy =  -15.7659343730 delta = 1.60190e-01
                 19108 integrals
  iter     2 energy =  -15.7659348972 delta = 7.16286e-06
                 19105 integrals
  iter     3 energy =  -15.7659348972 delta = 1.51627e-06
                 19104 integrals
  iter     4 energy =  -15.7659348972 delta = 1.02358e-06
                 19108 integrals
  iter     5 energy =  -15.7659348973 delta = 5.16197e-08
                 19108 integrals
  iter     6 energy =  -15.7659348973 delta = 4.43871e-09

  HOMO is     1 B1u =  -0.444526
  LUMO is     1 B3u =   0.090969

  total scf energy =  -15.7659348973

  SCF::compute: gradient accuracy = 1.5192311e-07

  Total Gradient:
       1  Be   0.0000000000   0.0000000000  -0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0000000636
       3   H   0.0000000000   0.0000000000   0.0000000636
  NOTICE: function()->actual_gradient_accuracy() > accuracy_:
          function()->actual_gradient_accuracy() =  1.84453605e-08
                                       accuracy_ =  4.49614383e-09

  SCF::compute: energy accuracy = 4.4961438e-11

  integral intermediate storage = 118164 bytes
  integral cache = 31878796 bytes
  nuclear repulsion energy =    3.3712749038

                 19098 integrals
  iter     1 energy =  -15.7659343753 delta = 1.60189e-01
                 19108 integrals
  iter     2 energy =  -15.7659348972 delta = 1.97993e-06
                 19105 integrals
  iter     3 energy =  -15.7659348972 delta = 9.10396e-07
                 19105 integrals
  iter     4 energy =  -15.7659348972 delta = 4.04324e-07
                 19108 integrals
  iter     5 energy =  -15.7659348973 delta = 1.72898e-07
                 19106 integrals
  iter     6 energy =  -15.7659348973 delta = 4.97696e-07
                 19108 integrals
  iter     7 energy =  -15.7659348973 delta = 1.72490e-10
                 19106 integrals
  iter     8 energy =  -15.7659348973 delta = 4.50489e-11

  HOMO is     1 B1u =  -0.444526
  LUMO is     1 B3u =   0.090969

  total scf energy =  -15.7659348973

  SCF::compute: gradient accuracy = 4.4961438e-09

  Total Gradient:
       1  Be   0.0000000000   0.0000000000  -0.0000000000
       2   H   0.0000000000   0.0000000000  -0.0000000636
       3   H   0.0000000000   0.0000000000   0.0000000636

  Max Gradient     :   0.0000000636   0.0001000000  yes
  Max Displacement :   0.0000003756   0.0001000000  yes
  Gradient*Displace:   0.0000000000   0.0001000000  yes

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

  Value of the MolecularEnergy:  -15.7659348973

  Function Parameters:
    value_accuracy    = 2.042018e-12 (4.496144e-11) (computed)
    gradient_accuracy = 2.042018e-10 (4.496144e-09) (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: H2Be
    molecule<Molecule>: (
      symmetry = d2h
      unit = "angstrom"
      {  n atoms                        geometry                     }={
         1    Be [    0.0000000000     0.0000000000     0.0000000000]
         2     H [    0.0000000000     0.0000000000     1.3342153176]
         3     H [    0.0000000000     0.0000000000    -1.3342153176]
      }
    )
    Atomic Masses:
        9.01218    1.00783    1.00783

    Bonds:
      STRE       s1     1.33421    1    2         Be-H
      STRE       s2     1.33421    1    3         Be-H
    Bends:
      LINIP      b1     0.00000    2    1    3      H-Be-H
      LINOP      b2     0.00000    2    1    3      H-Be-H

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

  GaussianBasisSet:
    nbasis = 19
    nshell = 8
    nprim  = 19
    name = "6-31G*"
  Natural Population Analysis:
     n   atom    charge     ne(S)     ne(P)     ne(D) 
      1   Be    1.167028  2.695851  0.132702  0.004420
      2    H   -0.583514  1.583514
      3    H   -0.583514  1.583514

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

  CLSCF Parameters:
    charge = 0
    ndocc = 3
    docc = [ 2 0 0 0 0 1 0 0 ]

  The following keywords in "opt_beh2scf631gsd2hopt.in" were ignored:
    mpqc:mole:guess_wavefunction:multiplicity
    mpqc:mole:multiplicity

                               CPU Wall
mpqc:                         0.99 0.99
  NAO:                        0.01 0.01
  calc:                       0.87 0.87
    compute gradient:         0.30 0.30
      nuc rep:                0.00 0.00
      one electron gradient:  0.06 0.06
      overlap gradient:       0.03 0.04
      two electron gradient:  0.21 0.20
        contribution:         0.11 0.10
          start thread:       0.11 0.10
          stop thread:        0.00 0.00
        setup:                0.10 0.10
    vector:                   0.57 0.57
      density:                0.01 0.02
      evals:                  0.03 0.03
      extrap:                 0.05 0.06
      fock:                   0.39 0.38
        accum:                0.00 0.00
        ao_gmat:              0.13 0.11
          start thread:       0.13 0.11
          stop thread:        0.00 0.00
        init pmax:            0.00 0.00
        local data:           0.00 0.01
        setup:                0.11 0.12
        sum:                  0.00 0.00
        symm:                 0.13 0.13
  input:                      0.11 0.10
    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:                0.01 0.01
        sum:                  0.00 0.00
        symm:                 0.00 0.01

  End Time: Sun Jan  9 18:53:06 2005

