
                    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 14:16:23 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 8 coordinates.
  Forming optimization coordinates:
    SymmMolecularCoor::form_variable_coordinates()
      expected 6 coordinates
      found 2 variable coordinates
      found 0 constant coordinates
  Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
      Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.

      CLSCF::init: total charge = 0

      Starting from core Hamiltonian guess

      Using symmetric orthogonalization.
      n(SO):             6     6
      Maximum orthogonalization residual = 2.07122
      Minimum orthogonalization residual = 0.115954
      docc = [ 5 2 ]
      nbasis = 12

  CLSCF::init: total charge = 0

  Using symmetric orthogonalization.
  n(SO):             6     6
  Maximum orthogonalization residual = 2.07122
  Minimum orthogonalization residual = 0.115954
  Using guess wavefunction as starting vector

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

      integral intermediate storage = 52090 bytes
      integral cache = 31946662 bytes
      nuclear repulsion energy =   25.3653876497

                      2503 integrals
      iter     1 energy =  -75.7984057530 delta = 4.66360e-01
                      2552 integrals
      iter     2 energy =  -75.8545168491 delta = 5.32176e-02
                      2501 integrals
      iter     3 energy =  -75.8559619467 delta = 1.03700e-02
                      2557 integrals
      iter     4 energy =  -75.8559903565 delta = 1.63522e-03
                      2558 integrals
      iter     5 energy =  -75.8559904608 delta = 9.35105e-05
                      2559 integrals
      iter     6 energy =  -75.8559904689 delta = 4.30256e-06

      HOMO is     4  A' =  -0.366169
      LUMO is     3  A" =   0.414674

      total scf energy =  -75.8559904689

  docc = [ 5 2 ]
  nbasis = 12

  Molecular formula C2H2

  MPQC options:
    matrixkit     = <ReplSCMatrixKit>
    filename      = symm1_c2h2mp222sto3gcs
    restart_file  = symm1_c2h2mp222sto3gcs.ckpt
    restart       = no
    checkpoint    = no
    savestate     = no
    do_energy     = yes
    do_gradient   = yes
    optimize      = no
    write_pdb     = no
    print_mole    = yes
    print_timings = yes

  Entered memgrp based MP2 routine
  nproc = 1
  Memory available per node:      32000000 Bytes
  Static memory used per node:    3872 Bytes
  Total memory used per node:     64512 Bytes
  Memory required for one pass:   64512 Bytes
  Minimum memory required:        19584 Bytes
  Batch size:                     5
   npass  rest  nbasis  nshell  nfuncmax
    1      0     12       6        4  
   nocc   nvir   nfzc   nfzv
    7      5      2      2   

  SCF::compute: energy accuracy = 1.0000000e-08

  integral intermediate storage = 52090 bytes
  integral cache = 31946662 bytes
  nuclear repulsion energy =   25.3653876497

                  2503 integrals
  iter     1 energy =  -75.8560168042 delta = 4.64969e-01
                  2559 integrals
  iter     2 energy =  -75.8559904673 delta = 6.66755e-06
                  2537 integrals
  iter     3 energy =  -75.8559904683 delta = 2.98805e-06
                  2501 integrals
  iter     4 energy =  -75.8559904681 delta = 1.28983e-06
                  2559 integrals
  iter     5 energy =  -75.8559904688 delta = 6.36805e-07
                  2551 integrals
  iter     6 energy =  -75.8559904689 delta = 1.76247e-06

  HOMO is     4  A' =  -0.366169
  LUMO is     3  A" =   0.414674

  total scf energy =  -75.8559904689
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.
  NOTE: There are degenerate orbitals within an irrep.  This will make
        some diagnostics, such as the largest amplitude, nonunique.

  WARNING: MBPT2: gap between frozen and active virtual orbitals is 0.157979 au


  Memory used for integral intermediates: 155294 Bytes
  Memory used for integral storage:       15893969 Bytes
  Size of global distributed array:       40320 Bytes
  Beginning pass 1
  Begin loop over shells (erep, 1.+2. q.t.)
    working on shell pair (  0   0), 10.0% complete
    working on shell pair (  1   1), 20.0% complete
    working on shell pair (  2   1), 30.0% complete
    working on shell pair (  3   0), 40.0% complete
    working on shell pair (  3   2), 50.0% complete
    working on shell pair (  4   0), 60.0% complete
    working on shell pair (  4   2), 70.0% complete
    working on shell pair (  4   4), 80.0% complete
    working on shell pair (  5   1), 90.0% complete
    working on shell pair (  5   3), 100.0% complete
    working on shell pair (  5   5), 110.0% complete
  End of loop over shells
  Begin third q.t.
  End of third q.t.
  Begin fourth q.t.
  End of fourth q.t.
  Begin third and fourth q.b.t.
    working on shell pair (  0   0), 10.0% complete
    working on shell pair (  1   1), 20.0% complete
    working on shell pair (  2   1), 30.0% complete
    working on shell pair (  3   0), 40.0% complete
    working on shell pair (  3   2), 50.0% complete
    working on shell pair (  4   0), 60.0% complete
    working on shell pair (  4   2), 70.0% complete
    working on shell pair (  4   4), 80.0% complete
    working on shell pair (  5   1), 90.0% complete
    working on shell pair (  5   3), 100.0% complete
    working on shell pair (  5   5), 110.0% complete
  End of third and fourth q.b.t.
  Done with pass 1

  Largest first order coefficients (unique):
     1  -0.10178049  5  A'  5  A' ->  4  A"  4  A" (+-+-)
     2  -0.10178049  4  A'  4  A' ->  3  A"  3  A" (+-+-)
     3  -0.08057866  5  A'  4  A' ->  4  A"  3  A" (+-+-)
     4  -0.07021733  5  A'  4  A' ->  4  A"  3  A" (++++)
     5   0.03080113  5  A'  2  A' ->  4  A"  5  A" (+-+-)
     6   0.03080113  4  A'  2  A' ->  3  A"  5  A" (+-+-)
     7  -0.02940460  2  A"  2  A" ->  5  A"  5  A" (+-+-)
     8  -0.02415790  3  A'  3  A' ->  5  A"  5  A" (+-+-)
     9  -0.01863093  2  A"  2  A" ->  3  A"  3  A" (+-+-)
    10  -0.01863093  2  A"  2  A" ->  4  A"  4  A" (+-+-)

  RHF energy [au]:                    -75.855990468861
  MP2 correlation energy [au]:         -0.091942607184
  MP2 energy [au]:                    -75.947933076045

  D1(MP2)                =   0.00242479
  S2 matrix 1-norm       =   0.00242479
  S2 matrix inf-norm     =   0.00242479
  S2 diagnostic          =   0.00076679

  Largest S2 values (unique determinants):
     1   0.00242479  2  A" ->  5  A"
     2  -0.00000000  5  A' ->  4  A"
     3   0.00000000  4  A' ->  3  A"
     4   0.00000000  2  A" ->  3  A"
     5   0.00000000  2  A" ->  4  A"
     6  -0.00000000  3  A' ->  5  A"
     7   0.00000000  4  A' ->  4  A"
     8   0.00000000  5  A' ->  3  A"
     9  -0.00000000  2  A' ->  5  A"
    10   0.00000000  3  A' ->  3  A"

  D2(MP1) =   0.13806799

  CPHF: iter =  1 rms(P) = 0.0011150337 eps = 0.0000000100
  CPHF: iter =  2 rms(P) = 0.0000504728 eps = 0.0000000100
  CPHF: iter =  3 rms(P) = 0.0000013785 eps = 0.0000000100
  CPHF: iter =  4 rms(P) = 0.0000000625 eps = 0.0000000100
  CPHF: iter =  5 rms(P) = 0.0000000009 eps = 0.0000000100

  Total MP2 gradient [au]:
       1   H  -0.0000000000  -0.0000000000   0.0065269890
       2   C   0.0000000000   0.0000000000  -0.1363703056
       3   C   0.0000000000   0.0000000000   0.1363703056
       4   H  -0.0000000000  -0.0000000000  -0.0065269890

  Value of the MolecularEnergy:  -75.9479330760


  Gradient of the MolecularEnergy:
      1   -0.0983400787
      2   -0.0852861007

  MBPT2:
    Function Parameters:
      value_accuracy    = 6.978258e-08 (1.000000e-06) (computed)
      gradient_accuracy = 0.000000e+00 (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: C2H2
      molecule<Molecule>: (
        symmetry = cs
        unit = "angstrom"
        {  n atoms                        geometry                     }={
           1     H [    0.0000000000     0.0000000000     1.6500000000]
           2     C [    0.0000000000     0.0000000000     0.5800000000]
           3     C [    0.0000000000     0.0000000000    -0.5800000000]
           4     H [    0.0000000000     0.0000000000    -1.6500000000]
        }
      )
      Atomic Masses:
          1.00783   12.00000   12.00000    1.00783

      Bonds:
        STRE       s1     1.07000    1    2         H-C
        STRE       s2     1.16000    2    3         C-C
        STRE       s3     1.07000    3    4         C-H
      Bends:
        LINIP      b1     0.00000    1    2    3      H-C-C
        LINOP      b2     0.00000    1    2    3      H-C-C
        LINIP      b3     0.00000    2    3    4      C-C-H
        LINOP      b4     0.00000    2    3    4      C-C-H
      Torsions:
        STOR      st1    -0.00000    1    2    3    4   H-C-C-H

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

    GaussianBasisSet:
      nbasis = 12
      nshell = 6
      nprim  = 18
      name = "STO-3G"
    Reference Wavefunction:
      Function Parameters:
        value_accuracy    = 6.978258e-10 (1.000000e-08) (computed)
        gradient_accuracy = 0.000000e+00 (1.000000e-06)
        hessian_accuracy  = 0.000000e+00 (1.000000e-04)

      Molecule:
        Molecular formula: C2H2
        molecule<Molecule>: (
          symmetry = cs
          unit = "angstrom"
          {  n atoms                        geometry                     }={
             1     H [    0.0000000000     0.0000000000     1.6500000000]
             2     C [    0.0000000000     0.0000000000     0.5800000000]
             3     C [    0.0000000000     0.0000000000    -0.5800000000]
             4     H [    0.0000000000     0.0000000000    -1.6500000000]
          }
        )
        Atomic Masses:
            1.00783   12.00000   12.00000    1.00783

      GaussianBasisSet:
        nbasis = 12
        nshell = 6
        nprim  = 18
        name = "STO-3G"
      SCF Parameters:
        maxiter = 40
        density_reset_frequency = 10
        level_shift = 0.000000

      CLSCF Parameters:
        charge = 0.0000000000
        ndocc = 7
        docc = [ 5 2 ]


  The following keywords in "symm1_c2h2mp222sto3gcs.in" were ignored:
    mpqc:mole:reference:guess_wavefunction:multiplicity
    mpqc:mole:reference:multiplicity

                                        CPU Wall
mpqc:                                  0.50 0.49
  calc:                                0.31 0.30
    mp2-mem:                           0.31 0.30
      Laj:                             0.01 0.02
        make_gmat for Laj:             0.01 0.01
          gmat:                        0.01 0.01
      Pab and Wab:                     0.00 0.00
      Pkj and Wkj:                     0.00 0.00
        make_gmat for Wkj:             0.00 0.00
          gmat:                        0.00 0.00
      cphf:                            0.02 0.01
        gmat:                          0.01 0.01
      hcore contrib.:                  0.01 0.01
      mp2 passes:                      0.09 0.08
        1. q.b.t.:                     0.00 0.00
        2. q.b.t.:                     0.00 0.00
        3. q.t.:                       0.00 0.00
        3.qbt+4.qbt+non-sep contrib.:  0.05 0.05
        4. q.t.:                       0.00 0.00
        Pab and Wab:                   0.00 0.00
        Pkj and Wkj:                   0.00 0.00
        Waj and Laj:                   0.00 0.00
        compute ecorr:                 0.00 0.00
        divide (ia|jb)'s:              0.00 0.00
        erep+1.qt+2.qt:                0.04 0.03
      overlap contrib.:                0.01 0.00
      sep 2PDM contrib.:               0.04 0.04
      vector:                          0.05 0.05
        density:                       0.00 0.00
        evals:                         0.00 0.00
        extrap:                        0.02 0.00
        fock:                          0.02 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:                       0.01 0.00
          sum:                         0.00 0.00
          symm:                        0.00 0.01
  input:                               0.19 0.19
    vector:                            0.05 0.04
      density:                         0.00 0.00
      evals:                           0.00 0.00
      extrap:                          0.01 0.00
      fock:                            0.03 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:                         0.01 0.00
        sum:                           0.00 0.00
        symm:                          0.01 0.01

  End Time: Sat Apr  6 14:16:24 2002

