MemRegister error


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The only other test I have run is this one, which, as you can see, ran fine:

 argument  1 = fe.inp
libonesided using gni version: 4980900
libonesided: blocking waits
[ds 0]: set_affinity mask=0xff



============================== echo of input deck ==============================
title "down"
echo

start down

memory 1000 mb

charge 3

geometry "act" units angstrom noautoz nocenter noautosym
Fe   18.1133862   17.8821254   20.7161721
end

basis "ao basis" spherical
 * library Def2-TZVP
end

basis "cd basis" spherical
 * library "Ahlrichs Coulomb Fitting"
end

set geometry "act"

dft
 xc becke88 perdew86
# xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
# cam 0.5 cam_alpha 0.1 cam_beta 0.9
# disp vdw 3
 direct
# convergence energy 1e-6
# convergence diis 12
# convergence lshift 0.8
# convergence damp 70
# convergence ncydp 70
# convergence ncysh 70
# cgmin
 iterations 200
# mulliken
 odft
 vectors output fe1.movecs
 mult -6
end

task dft energy

================================================================================






              Northwest Computational Chemistry Package (NWChem) 6.3
              ------------------------------------------------------


                    Environmental Molecular Sciences Laboratory
                       Pacific Northwest National Laboratory
                                Richland, WA 99352

                              Copyright (c) 1994-2012
                       Pacific Northwest National Laboratory
                            Battelle Memorial Institute

             NWChem is an open-source computational chemistry package
                        distributed under the terms of the
                      Educational Community License (ECL) 2.0
             A copy of the license is included with this distribution
                              in the LICENSE.TXT file

                                  ACKNOWLEDGMENT
                                  --------------

            This software and its documentation were developed at the
            EMSL at Pacific Northwest National Laboratory, a multiprogram
            national laboratory, operated for the U.S. Department of Energy
            by Battelle under Contract Number DE-AC05-76RL01830. Support
            for this work was provided by the Department of Energy Office
            of Biological and Environmental Research, Office of Basic
            Energy Sciences, and the Office of Advanced Scientific Computing.


           Job information
           ---------------

    hostname        = nid02245
    program         = /work/z03/z03/armstroc/nwchem/nwchem-6.3-src.2013-05-28/bin/LINUX64/nwchem
    date            = Fri Sep 27 14:00:35 2013

    compiled        = Fri_Sep_27_14:54:33_2013
    source          = /work/z03/z03/armstroc/nwchem/nwchem-6.3-src.2013-05-28
    nwchem branch   = 6.3
    nwchem revision = 24277
    ga revision     = 10379
    input           = fe.inp
    prefix          = down.
    data base       = ./down.db
    status          = startup
    nproc           =       32
    time left       =     -1s



           Memory information
           ------------------

    heap     =   32768001 doubles =    250.0 Mbytes
    stack    =   32768001 doubles =    250.0 Mbytes
    global   =   65536000 doubles =    500.0 Mbytes (distinct from heap & stack)
    total    =  131072002 doubles =   1000.0 Mbytes
    verify   = yes
    hardfail = no


           Directory information
           ---------------------

  0 permanent = .
  0 scratch   = .




                                NWChem Input Module
                                -------------------


                                       down
                                       ----

 Scaling coordinates for geometry "act" by  1.889725989
 (inverse scale =  0.529177249)



                               Geometry "act" -> ""
                               --------------------

 Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)

  No.       Tag          Charge          X              Y              Z
 ---- ---------------- ---------- -------------- -------------- --------------
    1 Fe                  26.0000    18.11338620    17.88212540    20.71617210

      Atomic Mass
      -----------

      Fe                55.934900


 Effective nuclear repulsion energy (a.u.)       0.0000000000

            Nuclear Dipole moment (a.u.)
            ----------------------------
        X                 Y               Z
 ---------------- ---------------- ----------------
   889.9627527265   878.6002445851  1017.8451088329


            XYZ format geometry
            -------------------
     1
 act
 Fe                   18.11338620    17.88212540    20.71617210



 Summary of "ao basis" -> "" (spherical)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 *                         Def2-TZVP                  on all atoms




 Summary of "cd basis" -> "" (spherical)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 *                  Ahlrichs Coulomb Fitting          on all atoms


  perdew86 is a nonlocal functional; adding perdew81 local functional.

                                 NWChem DFT Module
                                 -----------------


                                       down


                      Basis "ao basis" -> "ao basis" (spherical)
                      -----
  Fe (Iron)
  ---------
            Exponent  Coefficients
       -------------- ---------------------------------------------------------
  1 S  3.00784846E+05  0.000228
  1 S  4.50889706E+04  0.001768
  1 S  1.02625163E+04  0.009193
  1 S  2.90528973E+03  0.037355
  1 S  9.46114871E+02  0.121511
  1 S  3.39878329E+02  0.288189
  1 S  1.31944256E+02  0.411266
  1 S  5.21114941E+01  0.215186

  2 S  3.29488393E+02 -0.024745
  2 S  1.01923327E+02 -0.116831
  2 S  1.62404627E+01  0.552936
  2 S  6.88406758E+00  0.536016

  3 S  1.04706938E+01 -0.229127
  3 S  1.73600396E+00  0.711593

  4 S  7.25772890E-01  1.000000

  5 S  1.15955282E-01  1.000000

  6 S  4.19682277E-02  1.000000

  7 P  1.58539600E+03  0.002379
  7 P  3.75380065E+02  0.019253
  7 P  1.20318165E+02  0.090022
  7 P  4.47887490E+01  0.257982
  7 P  1.78292786E+01  0.414926
  7 P  7.22471538E+00  0.242075

  8 P  2.81432198E+01 -0.029042
  8 P  3.87432414E+00  0.553123
  8 P  1.54107523E+00  0.967711

  9 P  5.82856153E-01  1.000000

 10 P  1.34915000E-01  1.000000

 11 D  6.19966750E+01  0.011972
 11 D  1.78737326E+01  0.073210
 11 D  6.27447829E+00  0.231031
 11 D  2.35523372E+00  0.399107

 12 D  8.54322399E-01  1.000000

 13 D  2.78692544E-01  1.000000

 14 D  9.10000000E-02  1.000000

 15 F  1.59800000E+00  1.000000



 Summary of "ao basis" -> "ao basis" (spherical)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 Fe                        Def2-TZVP                15       45   6s4p4d1f


                      Basis "cd basis" -> "cd basis" (spherical)
                      -----
  Fe (Iron)
  ---------
            Exponent  Coefficients
       -------------- ---------------------------------------------------------
  1 S  1.32807469E+04  2.494159
  1 S  4.55593194E+03  5.391327
  1 S  1.64524364E+03 15.576809
  1 S  6.24601709E+02 24.829660
  1 S  2.48866093E+02 12.599002
  1 S  1.03853491E+02 -5.270933
  1 S  4.52786130E+01 13.844333
  1 S  2.05643930E+01 15.491830
  1 S  9.69677400E+00 -5.520290
  1 S  4.72897700E+00  2.295266

  2 S  2.37510000E+00  4.116182
  2 S  1.22274400E+00  1.232459

  3 S  6.41992000E-01  1.000000

  4 S  3.41923000E-01  1.000000

  5 S  1.83693000E-01  1.000000

  6 S  9.89740000E-02  1.000000

  7 P  3.08055495E+00  1.000000

  8 P  1.15428468E+00  1.000000

  9 P  4.67852091E-01  1.000000

 10 P  1.94938371E-01  1.000000

 11 D  1.00827020E+01  0.051132
 11 D  4.06361600E+00  0.083874
 11 D  1.67243900E+00  0.060422

 12 D  6.93210000E-01  1.000000

 13 F  7.30487863E-01  1.000000

 14 F  1.82621966E+00  1.000000

 15 F  4.74817111E+00  1.000000

 16 G  1.82835490E+01  0.083538
 16 G  6.21035900E+00  0.142507
 16 G  2.26352000E+00  0.079576

 17 G  8.45580000E-01  1.000000



 Summary of "cd basis" -> "cd basis" (spherical)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 Fe                 Ahlrichs Coulomb Fitting        17       67   6s4p2d3f2g


  Caching 1-el integrals

            General Information
            -------------------
          SCF calculation type: DFT
          Wavefunction type:  spin polarized.
          No. of atoms     :     1
          No. of electrons :    23
           Alpha electrons :     9
            Beta electrons :    14
          Charge           :     3
          Spin multiplicity:    -6
          Use of symmetry is: off; symmetry adaption is: off
          Maximum number of iterations: 200
          This is a Direct SCF calculation.
          AO basis - number of functions:    45
                     number of shells:    15
          A Charge density fitting basis will be used.
          CD basis - number of functions:    67
                     number of shells:    17
          Convergence on energy requested: 1.00D-06
          Convergence on density requested: 1.00D-05
          Convergence on gradient requested: 5.00D-04

              XC Information
              --------------
                    Becke 1988 Exchange Functional  1.000
                Perdew 1981 Correlation Functional  1.000 local
                Perdew 1986 Correlation Functional  1.000 non-local

             Grid Information
             ----------------
          Grid used for XC integration:  medium
          Radial quadrature: Mura-Knowles
          Angular quadrature: Lebedev.
          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
          ---              ---------- --------- --------- ---------
          Fe                  1.40      112           7.0       590
          Grid pruning is: on
          Number of quadrature shells:   112
          Spatial weights used:  Erf1

          Convergence Information
          -----------------------
          Convergence aids based upon iterative change in
          total energy or number of iterations.
          Levelshifting, if invoked, occurs when the
          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
          DIIS, if invoked, will attempt to extrapolate
          using up to (NFOCK): 10 stored Fock matrices.

                    Damping( 0%)  Levelshifting(0.5)       DIIS
                  --------------- ------------------- ---------------
          dE  on:    start            ASAP                start
          dE off:    2 iters        200 iters           200 iters


      Screening Tolerance Information
      -------------------------------
          Density screening/tol_rho: 1.00D-10
          AO Gaussian exp screening on grid/accAOfunc:  14
          CD Gaussian exp screening on grid/accCDfunc:  20
          XC Gaussian exp screening on grid/accXCfunc:  20
          Schwarz screening/accCoul: 1.00D-08


      Superposition of Atomic Density Guess
      -------------------------------------

 Sum of atomic energies:       -1262.28947412

 Renormalizing density from      26.00 to     23

      Non-variational initial energy
      ------------------------------

 Total energy =   -1165.011261
 1-e energy   =   -1542.850210
 2-e energy   =     377.838949
 HOMO         =      -3.406925
 LUMO         =      -3.406925

   Time after variat. SCF:      0.6

      3 Center 2 Electron Integral Information
      ----------------------------------------
          Maximum number of 3-center 2e- integrals is:          135675.
            This is reduced with Schwarz screening to:           74236.
            Incore requires a per proc buffer size of:           19548.
                  The minimum integral buffer size is:            3283
          Minimum dble words available (all nodes) is:        65521613
                   This is reduced (for later use) to:        65162319
                             Suggested buffer size is:           19548

          Incore memory use for 3-center 2e- integrals is turned off.
   Time prior to 1st pass:      0.6

 Grid_pts file          = ./down.gridpts.00
 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
 Max. records in memory =      2        Max. recs in file   =  31664089


           Memory utilization after 1st SCF pass:
           Heap Space remaining (MW):       19.73            19727871
          Stack Space remaining (MW):       32.77            32767515

   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
 ---------------- ----- ----------------- --------- --------- ---------  ------
 d= 0,ls=0.0,diis     1  -1259.8293258078 -1.26D+03  3.46D-02  6.99D+00     0.8
                                                     4.44D-02  1.57D+01
 d= 0,ls=0.0,diis     2  -1259.4797981656  3.50D-01  1.57D-02  7.78D+00     0.9
                                                     2.31D-02  1.73D+01
 d= 0,ls=0.0,diis     3  -1261.7470382252 -2.27D+00  9.83D-04  2.75D-02     1.1
                                                     1.75D-03  8.35D-02
 d= 0,ls=0.0,diis     4  -1261.7584213115 -1.14D-02  6.73D-05  7.20D-05     1.3
                                                     5.91D-05  1.09D-04
 d= 0,ls=0.0,diis     5  -1261.7584392980 -1.80D-05  7.63D-06  7.88D-07     1.5
                                                     5.61D-06  1.07D-06
 d= 0,ls=0.0,diis     6  -1261.7584394529 -1.55D-07  1.14D-07  1.66D-10     1.6
                                                     2.52D-07  4.83D-10


         Total DFT energy =    -1261.758439452903
      One electron energy =    -1709.697446271672
           Coulomb energy =      502.779154717636
    Exchange-Corr. energy =      -54.840147898867
 Nuclear repulsion energy =        0.000000000000

 Numeric. integr. density =       23.000000000004

     Total iterative time =      1.0s



                    DFT Final Alpha Molecular Orbital Analysis
                    ------------------------------------------

 Vector    5  Occ=1.000000D+00  E=-2.692447D+01
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 1.9D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
     7      0.620965  1 Fe px                 9     -0.582978  1 Fe pz
     8     -0.506192  1 Fe py

 Vector    6  Occ=1.000000D+00  E=-4.601389D+00
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 2.1D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
     3      0.642009  1 Fe s                  4      0.465375  1 Fe s
     2     -0.460599  1 Fe s

 Vector    7  Occ=1.000000D+00  E=-3.409269D+00
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 2.4D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    12      0.764891  1 Fe pz                10     -0.453218  1 Fe px
     9     -0.327467  1 Fe pz                15      0.208491  1 Fe pz
     7      0.194033  1 Fe px

 Vector    8  Occ=1.000000D+00  E=-3.409269D+00
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 2.4D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    10      0.683343  1 Fe px                12      0.411315  1 Fe pz
    11      0.393042  1 Fe py                 7     -0.292555  1 Fe px
    13      0.186263  1 Fe px                 9     -0.176093  1 Fe pz
     8     -0.168270  1 Fe py

 Vector    9  Occ=1.000000D+00  E=-3.409269D+00
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 2.4D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    11      0.797485  1 Fe py                10     -0.343883  1 Fe px
     8     -0.341421  1 Fe py                14      0.217375  1 Fe py
    12     -0.190742  1 Fe pz

 Vector   10  Occ=0.000000D+00  E=-1.467801D+00
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 3.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    20      0.541375  1 Fe d -1              19     -0.347582  1 Fe d -2
    25      0.344148  1 Fe d -1              24     -0.220956  1 Fe d -2

 Vector   11  Occ=0.000000D+00  E=-1.467801D+00
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 3.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    19      0.438401  1 Fe d -2              22     -0.350524  1 Fe d  1
    20      0.319354  1 Fe d -1              24      0.278689  1 Fe d -2
    27     -0.222826  1 Fe d  1              25      0.203011  1 Fe d -1

 Vector   12  Occ=0.000000D+00  E=-1.467801D+00
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 3.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    22      0.536716  1 Fe d  1              27      0.341187  1 Fe d  1
    19      0.319286  1 Fe d -2              24      0.202968  1 Fe d -2

 Vector   13  Occ=0.000000D+00  E=-1.467801D+00
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 3.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    21      0.626362  1 Fe d  0              26      0.398174  1 Fe d  0
    31      0.168928  1 Fe d  0

 Vector   14  Occ=0.000000D+00  E=-1.467801D+00
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 3.6D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    23      0.630931  1 Fe d  2              28      0.401079  1 Fe d  2
    33      0.170161  1 Fe d  2

 Vector   15  Occ=0.000000D+00  E=-1.061301D+00
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 1.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
     5      1.264383  1 Fe s                  3     -0.413064  1 Fe s
     4     -0.188460  1 Fe s                  6     -0.171321  1 Fe s

 Vector   16  Occ=0.000000D+00  E=-8.217751D-01
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 2.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    16      0.721328  1 Fe px                17      0.457507  1 Fe py
    18      0.439214  1 Fe pz                10     -0.297507  1 Fe px
    11     -0.188696  1 Fe py                12     -0.181151  1 Fe pz

 Vector   17  Occ=0.000000D+00  E=-8.217751D-01
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 2.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    17     -0.631084  1 Fe py                16      0.623952  1 Fe px
    18     -0.367359  1 Fe pz                11      0.260287  1 Fe py
    10     -0.257345  1 Fe px                12      0.151515  1 Fe pz

 Vector   18  Occ=0.000000D+00  E=-8.217751D-01
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 2.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    18      0.771151  1 Fe pz                17     -0.561210  1 Fe py
    12     -0.318057  1 Fe pz                11      0.231468  1 Fe py

 Vector   19  Occ=0.000000D+00  E=-4.987286D-01
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 4.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    37      0.638075  1 Fe d  1              34      0.384008  1 Fe d -2
    36     -0.244174  1 Fe d  0              32      0.225632  1 Fe d  1
    35      0.185943  1 Fe d -1              22     -0.170257  1 Fe d  1

 Vector   20  Occ=0.000000D+00  E=-4.987286D-01
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 4.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    35      0.674032  1 Fe d -1              34     -0.432687  1 Fe d -2
    30      0.238347  1 Fe d -1              20     -0.179851  1 Fe d -1
    29     -0.153004  1 Fe d -2

 Vector   21  Occ=0.000000D+00  E=-4.987286D-01
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 4.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    38      0.512769  1 Fe d  2              34      0.379982  1 Fe d -2
    35      0.341058  1 Fe d -1              37     -0.331339  1 Fe d  1
    33      0.181322  1 Fe d  2

 Vector   22  Occ=0.000000D+00  E=-4.987286D-01
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 4.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    38      0.598544  1 Fe d  2              34     -0.385425  1 Fe d -2
    37      0.315638  1 Fe d  1              33      0.211654  1 Fe d  2
    35     -0.197910  1 Fe d -1              23     -0.159709  1 Fe d  2

 Vector   23  Occ=0.000000D+00  E=-4.987286D-01
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 4.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    36      0.752756  1 Fe d  0              31      0.266185  1 Fe d  0
    21     -0.200857  1 Fe d  0              37      0.180216  1 Fe d  1
    34      0.158161  1 Fe d -2

 Vector   24  Occ=0.000000D+00  E=-4.649859D-01
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 8.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
     6      1.855364  1 Fe s                  5     -1.573721  1 Fe s
     3      0.229409  1 Fe s

 Vector   25  Occ=0.000000D+00  E=-3.327847D-02
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 3.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    30      1.214732  1 Fe d -1              35     -0.904350  1 Fe d -1
    29     -0.479877  1 Fe d -2              34      0.357261  1 Fe d -2
    20     -0.307836  1 Fe d -1              25     -0.211345  1 Fe d -1

 Vector   26  Occ=0.000000D+00  E=-3.327847D-02
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 3.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    29      1.008459  1 Fe d -2              34     -0.750783  1 Fe d -2
    32     -0.731317  1 Fe d  1              37      0.544454  1 Fe d  1
    30      0.364072  1 Fe d -1              35     -0.271046  1 Fe d -1
    19     -0.255563  1 Fe d -2              22      0.185329  1 Fe d  1
    24     -0.175457  1 Fe d -2              33     -0.157390  1 Fe d  2

 Vector   27  Occ=0.000000D+00  E=-3.327847D-02
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 3.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    32      1.031803  1 Fe d  1              37     -0.768162  1 Fe d  1
    29      0.629256  1 Fe d -2              34     -0.468471  1 Fe d -2
    31     -0.394080  1 Fe d  0              30      0.297220  1 Fe d -1
    36      0.293387  1 Fe d  0              22     -0.261478  1 Fe d  1
    35     -0.221276  1 Fe d -1              27     -0.179518  1 Fe d  1

 Vector   28  Occ=0.000000D+00  E=-3.327847D-02
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 3.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    31      1.223740  1 Fe d  0              36     -0.911056  1 Fe d  0
    32      0.313929  1 Fe d  1              21     -0.310119  1 Fe d  0
    37     -0.233715  1 Fe d  1              29      0.227253  1 Fe d -2
    33      0.224632  1 Fe d  2              26     -0.212912  1 Fe d  0
    34     -0.169186  1 Fe d -2              38     -0.167235  1 Fe d  2

 Vector   29  Occ=0.000000D+00  E=-3.327847D-02
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 3.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    33      1.276318  1 Fe d  2              38     -0.950199  1 Fe d  2
    23     -0.323443  1 Fe d  2              31     -0.237266  1 Fe d  0
    28     -0.222060  1 Fe d  2              36      0.176641  1 Fe d  0

 Vector   30  Occ=0.000000D+00  E= 4.530160D-01
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    14      1.356052  1 Fe py                11     -0.968733  1 Fe py
    13     -0.775451  1 Fe px                17     -0.654729  1 Fe py
    10      0.553964  1 Fe px                15     -0.430024  1 Fe pz
    16      0.374403  1 Fe px                12      0.307199  1 Fe pz
     8      0.252050  1 Fe py                18      0.207624  1 Fe pz

 Vector   31  Occ=0.000000D+00  E= 4.530160D-01
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    13      1.165841  1 Fe px                14      0.886426  1 Fe py
    10     -0.832850  1 Fe px                15      0.692954  1 Fe pz
    11     -0.633242  1 Fe py                16     -0.562892  1 Fe px
    12     -0.495031  1 Fe pz                17     -0.427984  1 Fe py
    18     -0.334572  1 Fe pz                 7      0.216695  1 Fe px

 Vector   32  Occ=0.000000D+00  E= 4.530160D-01
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 1.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    15      1.400006  1 Fe pz                12     -1.000132  1 Fe pz
    13     -0.815237  1 Fe px                18     -0.675951  1 Fe pz
    10      0.582387  1 Fe px                16      0.393613  1 Fe px
     9      0.260219  1 Fe pz                 7     -0.151528  1 Fe px

 Vector   33  Occ=0.000000D+00  E= 1.277325D+00
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 1.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
     4      3.002834  1 Fe s                  3     -2.382303  1 Fe s
     5     -1.470013  1 Fe s                  6      0.728500  1 Fe s
     1     -0.156979  1 Fe s


                     DFT Final Beta Molecular Orbital Analysis
                     -----------------------------------------

 Vector    5  Occ=1.000000D+00  E=-2.699786D+01
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 1.9D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
     8      0.982100  1 Fe py

 Vector    6  Occ=1.000000D+00  E=-4.816368D+00
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 2.1D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
     3      0.653607  1 Fe s                  2     -0.462684  1 Fe s
     4      0.454955  1 Fe s

 Vector    7  Occ=1.000000D+00  E=-3.620652D+00
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 2.4D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    10      0.897117  1 Fe px                 7     -0.384344  1 Fe px
    13      0.229450  1 Fe px

 Vector    8  Occ=1.000000D+00  E=-3.620652D+00
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 2.4D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    11      0.812201  1 Fe py                12     -0.388049  1 Fe pz
     8     -0.347964  1 Fe py                14      0.207731  1 Fe py
     9      0.166249  1 Fe pz

 Vector    9  Occ=1.000000D+00  E=-3.620652D+00
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 2.4D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    12      0.809855  1 Fe pz                11      0.386063  1 Fe py
     9     -0.346959  1 Fe pz                15      0.207131  1 Fe pz
     8     -0.165398  1 Fe py

 Vector   10  Occ=1.000000D+00  E=-1.668669D+00
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 3.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    20      0.631535  1 Fe d -1              25      0.387554  1 Fe d -1
    19      0.203532  1 Fe d -2

 Vector   11  Occ=1.000000D+00  E=-1.668669D+00
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 3.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    22      0.658217  1 Fe d  1              27      0.403928  1 Fe d  1

 Vector   12  Occ=1.000000D+00  E=-1.668669D+00
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 3.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    19      0.621624  1 Fe d -2              24      0.381471  1 Fe d -2
    20     -0.191776  1 Fe d -1

 Vector   13  Occ=1.000000D+00  E=-1.668669D+00
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 3.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    21      0.645301  1 Fe d  0              26      0.396002  1 Fe d  0

 Vector   14  Occ=1.000000D+00  E=-1.668669D+00
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 3.3D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    23      0.656289  1 Fe d  2              28      0.402744  1 Fe d  2

 Vector   15  Occ=0.000000D+00  E=-1.124638D+00
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 1.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
     5      1.283256  1 Fe s                  3     -0.472387  1 Fe s
     6     -0.217965  1 Fe s

 Vector   16  Occ=0.000000D+00  E=-8.708895D-01
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 2.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    16      0.917343  1 Fe px                10     -0.435723  1 Fe px
    13      0.183288  1 Fe px

 Vector   17  Occ=0.000000D+00  E=-8.708895D-01
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 2.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    17      0.703988  1 Fe py                18      0.588578  1 Fe pz
    11     -0.334383  1 Fe py                12     -0.279565  1 Fe pz

 Vector   18  Occ=0.000000D+00  E=-8.708895D-01
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 2.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    18      0.707706  1 Fe pz                17     -0.595449  1 Fe py
    12     -0.336149  1 Fe pz                11      0.282828  1 Fe py

 Vector   19  Occ=0.000000D+00  E=-5.279174D-01
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 4.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    35      0.708575  1 Fe d -1              30      0.348107  1 Fe d -1
    20     -0.215362  1 Fe d -1              36      0.208750  1 Fe d  0

 Vector   20  Occ=0.000000D+00  E=-5.279174D-01
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 4.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    34      0.598197  1 Fe d -2              36      0.390177  1 Fe d  0
    29      0.293881  1 Fe d -2              37      0.210613  1 Fe d  1
    31      0.191685  1 Fe d  0              19     -0.181814  1 Fe d -2

 Vector   21  Occ=0.000000D+00  E=-5.279174D-01
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 4.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    37      0.628963  1 Fe d  1              38      0.352543  1 Fe d  2
    32      0.308996  1 Fe d  1              22     -0.191165  1 Fe d  1
    33      0.173197  1 Fe d  2

 Vector   22  Occ=0.000000D+00  E=-5.279174D-01
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 4.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    36      0.577938  1 Fe d  0              34     -0.406121  1 Fe d -2
    31      0.283928  1 Fe d  0              35     -0.220520  1 Fe d -1
    29     -0.199518  1 Fe d -2              21     -0.175657  1 Fe d  0

 Vector   23  Occ=0.000000D+00  E=-5.279174D-01
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 4.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    38      0.652771  1 Fe d  2              37     -0.333979  1 Fe d  1
    33      0.320692  1 Fe d  2              23     -0.198401  1 Fe d  2
    32     -0.164077  1 Fe d  1

 Vector   24  Occ=0.000000D+00  E=-4.841386D-01
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 8.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
     6      1.837224  1 Fe s                  5     -1.506818  1 Fe s
     3      0.249434  1 Fe s

 Vector   25  Occ=0.000000D+00  E=-9.054607D-02
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 4.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    30      0.981964  1 Fe d -1              29      0.797434  1 Fe d -2
    35     -0.787780  1 Fe d -1              34     -0.639741  1 Fe d -2
    20     -0.248903  1 Fe d -1              19     -0.202129  1 Fe d -2

 Vector   26  Occ=0.000000D+00  E=-9.054607D-02
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 4.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    29      0.929773  1 Fe d -2              34     -0.745910  1 Fe d -2
    30     -0.737639  1 Fe d -1              35      0.591770  1 Fe d -1
    31     -0.365509  1 Fe d  0              36      0.293230  1 Fe d  0
    32      0.246839  1 Fe d  1              19     -0.235674  1 Fe d -2
    37     -0.198027  1 Fe d  1              20      0.186973  1 Fe d -1

 Vector   27  Occ=0.000000D+00  E=-9.054607D-02
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 4.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    32      1.108217  1 Fe d  1              37     -0.889066  1 Fe d  1
    33      0.555820  1 Fe d  2              38     -0.445906  1 Fe d  2
    22     -0.280905  1 Fe d  1              30      0.202951  1 Fe d -1
    35     -0.162818  1 Fe d -1              27     -0.155201  1 Fe d  1

 Vector   28  Occ=0.000000D+00  E=-9.054607D-02
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 4.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    33      1.117274  1 Fe d  2              38     -0.896332  1 Fe d  2
    32     -0.554534  1 Fe d  1              37      0.444874  1 Fe d  1
    23     -0.283201  1 Fe d  2              31      0.194954  1 Fe d  0
    28     -0.156469  1 Fe d  2              36     -0.156402  1 Fe d  0

 Vector   29  Occ=0.000000D+00  E=-9.054607D-02
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 4.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    31      1.193034  1 Fe d  0              36     -0.957111  1 Fe d  0
    21     -0.302404  1 Fe d  0              29      0.294273  1 Fe d -2
    34     -0.236080  1 Fe d -2              30     -0.219624  1 Fe d -1
    33     -0.214185  1 Fe d  2              35      0.176193  1 Fe d -1
    38      0.171829  1 Fe d  2              26     -0.167079  1 Fe d  0

 Vector   30  Occ=0.000000D+00  E= 3.355107D-01
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 1.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    14      1.578887  1 Fe py                11     -1.107435  1 Fe py
    17     -0.805194  1 Fe py                 8      0.287301  1 Fe py
    13      0.248363  1 Fe px                15     -0.233653  1 Fe pz
    10     -0.174203  1 Fe px                12      0.163884  1 Fe pz

 Vector   31  Occ=0.000000D+00  E= 3.355107D-01
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 1.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    13      1.584231  1 Fe px                10     -1.111183  1 Fe px
    16     -0.807920  1 Fe px                 7      0.288274  1 Fe px
    14     -0.272626  1 Fe py                11      0.191220  1 Fe py
    15     -0.158271  1 Fe pz

 Vector   32  Occ=0.000000D+00  E= 3.355107D-01
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 1.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
    15      1.590446  1 Fe pz                12     -1.115543  1 Fe pz
    18     -0.811089  1 Fe pz                 9      0.289405  1 Fe pz
    14      0.204824  1 Fe py                13      0.194140  1 Fe px

 Vector   33  Occ=0.000000D+00  E= 1.136052D+00
              MO Center=  1.8D+01,  1.8D+01,  2.1D+01, r^2= 1.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function
  ----- ------------  ---------------      ----- ------------  ---------------
     4      3.008847  1 Fe s                  3     -2.365970  1 Fe s
     5     -1.522831  1 Fe s                  6      0.761278  1 Fe s
     1     -0.155488  1 Fe s


   alpha - beta orbital overlaps
   -----------------------------


   alpha      1      2      3      4      5      6      7      8      9     10
    beta      1      2      3      5      4      6      9      7      8     12
 overlap   1.000  1.000  0.792  0.801  0.651  1.000  0.726  0.714  0.898  0.731


   alpha     11     12     13     14     15     16     17     18     19     20
    beta     10     11     13     14     15     17     16     18     21     19
 overlap   0.729  0.805  0.887  0.922  0.999  0.748  0.736  0.986  0.588  0.858


   alpha     21     22     23     24     25     26     27     28     29     30
    beta     23     21     20     24     26     25     27     29     28     30
 overlap   0.706  0.778  0.702  0.999  0.816  0.737  0.625  0.887  0.862  0.782


   alpha     31     32     33     34     35     36     37     38     39     40
    beta     30     32     33     35     34     36     37     38     39     41
 overlap   0.583  0.788  1.000  0.880  0.761  0.567  0.701  0.753  0.674  0.685


   alpha     41     42     43     44     45
    beta     40     43     44     42     45
 overlap   0.916  0.634  0.713  0.660  0.831

     --------------------------
     Expectation value of S2:
     --------------------------
      <S2> =      8.7504 (Exact =     3.7500)


 Task  times  cpu:        1.6s     wall:        3.8s


                                NWChem Input Module
                                -------------------


 Summary of allocated global arrays
-----------------------------------
  No active global arrays



                         GA Statistics for process    0
                         ------------------------------

       create   destroy   get      put      acc     scatter   gather  read&inc
calls:  199      199     1514     1711      149        0        0       37
number of processes/call 4.42e+00 1.31e+00 6.31e+00 0.00e+00 0.00e+00
bytes total:             6.00e+06 2.55e+06 2.41e+06 0.00e+00 0.00e+00 2.96e+02
bytes remote:            6.24e+05 5.98e+05 5.64e+05 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 1020600 bytes

MA_summarize_allocated_blocks: starting scan ...
heap block 'gridpts', handle 126, address 0x141e8db8:
        type of elements:               double precision
        number of elements:             13001509
        address of client space:        0x141e8e10
        index for client space:         12880391
        total number of bytes:          104012168
MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
MA usage statistics:

        allocation statistics:
                                              heap           stack
                                              ----           -----
        current number of blocks                 1               0
        maximum number of blocks                29              50
        current total bytes              104012168               0
        maximum total bytes              104321040        42581960
        maximum total K-bytes               104322           42582
        maximum total M-bytes                  105              43


                                     CITATION
                                     --------
                Please cite the following reference when publishing
                           results obtained with NWChem:

                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
                        E. Apra, T.L. Windus, W.A. de Jong
                 "NWChem: a comprehensive and scalable open-source
                  solution for large scale molecular simulations"
                      Comput. Phys. Commun. 181, 1477 (2010)
                           doi:10.1016/j.cpc.2010.04.018

                              AUTHORS & CONTRIBUTORS
                              ----------------------
          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
     F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, R. Peverati,
    J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. Silverstein,
    D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
        A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
     H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman,
      K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc,
      H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
      A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
                                A. Wong, Z. Zhang.

 Total times  cpu:        1.8s     wall:        4.6s
Application 5865025 resources: utime ~67s, stime ~89s