MemRegister error

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Clicked A Few Times
Threads 1
Posts 5
Hi,

I'm running into an error message that doesn't mean much to me, hopefully someone can help out a little bit?

I've built NWchem 6.3 on a Cray XE using the following script:

#!/bin/bash --login

module swap PrgEnv-cray PrgEnv-gnu
module add onesided/1.5.0
module add ntk/1.5.0

export NWCHEM_TOP=/<dir>/nwchem-6.3-src.2013-05-28
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES=all
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export USE_SCALAPACK=y
export USE_64TO32=y
export LIBMPI=" "
export ARMCI_NETWORK=GEMINI
export ONESIDED_USE_UDREG=1
export FC=ftn
export _FC=gfortran
export CC=cc

export SCALAPACK="-lsci_gnu"
export HAS_BLAS=yes
export BLASOPT="-lsci_gnu"

OUTS=~/junk

export TMPDIR=.

cd $NWCHEM_TOP/src
if [ $? == 0 ]
then
   date
   echo "making nwchem_config"
   make nwchem_config >& $OUTS/nwchem_nwchem_config.txt

   date
   echo "making 64_to_32"
   make 64_to_32 >& $OUTS/nwchem_64_to_32.txt

   date
   echo "making realclean"
   make realclean >& $OUTS/nwchem_realclean.txt

   date
   echo "making all"
   make >& $OUTS/nwchem_all.txt

   date
   echo "done"
else
   echo "Could not cd to $NWCHEM_TOP/src, exiting"
fi


When I run a test case the following error is produced:

Program received signal SIGABRT: Process abort signal.

Backtrace for this error:

Backtrace for this error:
MemRegister in mem_register; err 3
MemRegister in mem_register; err 3
MemRegister in mem_register; err 3
MemRegister in mem_register; err 3
MemRegister in mem_register; err 3
MemRegister in mem_register; err 3
MemRegister in mem_register; err 3
MemRegister in mem_register; err 3
#0  #0  0x0x32182CD32182CD in  in _gfortrani_show_backtrace_gfortrani_show_backtrace at  at backtrace.c:260
...



Could anyone give me a pointer to what the problem might be? I'm assuming that if I have requested too little memory I would get a more sensible error message. The input options I have ran fine with an earlier version of NWChem in any case.

Thanks,
Chris.
Edited On 7:25:51 AM PDT - Fri, Sep 27th 2013 by Chrisa

Forum Vet
Threads 8
Posts 1384
Chris
Can you try to add the following env. variable to you PBS script:

export ONESIDED_UDREG_ENTRIES=2048

Clicked A Few Times
Threads 1
Posts 5
Thanks for your help.

That seems to have helped to some degree, but now I get a new error:

Program received signal SIGABRT: Process abort signal.

Backtrace for this error:
CqGetEvent failed in Wait; err 11
#0  0x32182CD in _gfortrani_show_backtrace at backtrace.c:260
#1  0x32017C6 in _gfortrani_backtrace_handler at compile_options.c:129
#2  0x333A8DF in system
#3  0x333A88B in raise at pt-raise.c:42
#4  0x334F940 in abort at abort.c:92
#5  0x31FE337 in onesided_wait
#6  0x2A4C27C in PARMCI_Wait
#7  0x294F4B1 in ngai_get_common
#8  0x29529BC in pnga_get
#9  0x289239A in ga_get_
#10  0x29EF871 in ga_to_sl_
#11  0x29F17CC in ga_llt_f_
#12  0x29F2791 in ga_cholesky_
#13  0x5D0A80 in dft_main0d_ at dft_main0d.F:359
#14  0x5C5CDD in nwdft_ at nwdft.F:342
#15  0x5C5FE2 in dft_energy_ at nwdft.F:18
#16  0x415407 in task_energy_doit_ at task_energy.F:268
#17  0x416D56 in task_energy_ at task_energy.F:111
#18  0x409623 in task_ at task.F:356
#19  0x4022A0 in nwchem at nwchem.F:263


Any ideas about that one?

Cheers,
Chris.

Forum Vet
Threads 8
Posts 1384
Chris
What about the error and output files?
What are the last lines in the error and output files for this newer run?
Edo

Clicked A Few Times
Threads 1
Posts 5
Hi Edo,

Thanks again for your help, most appreciated. The only output I got was the binary .db file and the sdout/stderr from the run, which is as follows:

Cheers,
Chris.

 argument  1 = trial.inp
ARMCI configured for 32 cluster nodes. Network protocol is 'Cray Onesided'.
libonesided using gni version: 4980900
libonesided: blocking waits
[ds 0]: set_affinity mask=0x100



============================== echo of input deck ==============================
title "trial"
echo

start trial

memory 3000 mb

charge 0

geometry "act" units angstrom noautoz nocenter noautosym
N    21.3180396   10.3813623   28.6850161
C    21.8147068   11.3113279   29.7376918
C    20.6319942   12.0059966   30.3499915
O    20.3847089   12.0731051   31.5403187
C    22.7079310   12.3419955   29.0123171
C    23.2219992   11.5459153   27.8132692
C    21.9792362   10.7523458   27.4054042
N    29.8973941   16.0201467   24.7530414
C    28.5917908   15.4612931   24.3607538
C    27.8758578   16.5770995   23.6043449
O    27.4603375   16.4739616   22.4672174
C    27.7069154   14.9553701   25.5219776
C    27.9447744   13.5230434   25.9364212
C    29.2312437   12.9932961   26.1293832
C    26.8460124   12.6757224   26.1384662
C    29.4117696   11.6608410   26.5043088
C    27.0214409   11.3473218   26.5292972
C    28.3060751   10.8322953   26.7103159
H    24.0151915   10.8575884   28.1440035
H    23.6101608   12.1877793   27.0154246
H    23.4940762   12.7411492   29.6626496
H    22.0950450   13.1882719   28.6617177
H    22.2031253    9.8484249   26.8227945
H    21.3028903   11.3884103   26.8144260
H    22.3696280   10.7798120   30.5261904
H    19.9559374   12.4677106   29.5831263
H    21.5708543    9.4281397   28.9403090
H    25.8396189   13.0667715   25.9810487
H    26.1467619   10.7146060   26.6766510
H    28.4454712    9.7920543   27.0084079
H    30.4212078   11.2690989   26.6402848
H    30.1050070   13.6294979   25.9850668
H    28.7534791   14.6482029   23.6380002
H    30.6550819   15.3569039   24.6072789
H    29.9035954   16.3078076   25.7314061
H    27.7850169   17.5389510   24.1691503
H    27.8466808   15.6347063   26.3816460
H    26.6460072   15.0689225   25.2453273
N    19.0009069    4.5986342   27.9770563
C    18.4875629    5.9656113   27.9588378
C    19.5609945    7.0299980   27.7839922
O    20.7496008    6.7794191   27.8004374
C    17.7443006    6.2939206   29.2721515
C    16.4959290    5.4347111   29.4385868
C    15.8109336    5.6697297   30.7872162
C    14.5059327    4.8974461   30.8726231
N    13.7949961    5.1749985   32.1859910
H    14.3731129    4.8544684   32.9995756
H    12.8694381    4.6844411   32.2398364
H    13.6189774    6.2005093   32.3032352
H    13.8038725    5.1879301   30.0803819
H    14.6583242    3.8114060   30.8287279
H    16.4831144    5.3664505   31.6066369
H    15.6104722    6.7461858   30.9223527
H    16.7856308    4.3778682   29.3317056
H    15.7880200    5.6595401   28.6229374
H    18.4389377    6.1163161   30.1095682
H    17.4804896    7.3639182   29.2972474
H    17.7685826    6.0852690   27.1282341
H    19.9795615    4.6356841   28.2848407
H    19.0301155    4.2204639   27.0291637
H    19.2014040    8.0850611   27.6944695
N    24.1653139   19.2402185   19.7386477
C    23.2730439   20.0151101   20.5971221
C    23.7999933   21.4469940   20.7309942
O    23.1552363   22.3744659   21.1710676
C    23.0567266   19.4926211   22.0272011
S    22.5340309   17.7374755   22.0701469
Fe   22.2914365   17.0231441   24.2283560
Fe   22.7069936   14.9339958   25.5569928
S    24.3564074   15.9228416   24.3486796
S    21.4492359   14.9705571   23.6095423
C    22.4112741   14.3310684   22.1219127
C    24.6473263   15.0567900   22.7046574
O    19.6528337   18.2402683   24.3813174
N    23.7778149   19.5037527   25.2732601
O    21.5818818   17.1215410   27.1102191
N    19.9779351   13.7618040   26.3632666
O    24.4355100   14.9388258   27.9120903
C    20.7069033   17.7537102   24.3140202
C    23.1971973   18.5606903   24.8872355
C    22.0070163   16.6199146   26.1355977
C    21.0771665   14.1503249   26.1810741
C    23.7328988   14.9092188   26.9871646
N    23.7768757   13.9942945   22.3219472
H    23.8841343   13.1627393   22.9038360
H    24.6014300   15.8678977   21.9639161
H    25.6783879   14.6936091   22.7643189
H    21.8532973   13.4389444   21.8120513
H    22.3160469   15.1093105   21.3506393
H    23.9831760   19.5278259   22.6167128
H    22.3098322   20.1011363   22.5510139
H    24.9576898   18.8708514   20.2707720
H    23.6639827   18.4332016   19.3604183
H    22.2926652   20.0880495   20.0971808
H    24.8569172   21.5760576   20.3771914
N    20.4019828    8.8935304   21.5238069
C    20.4282100    9.8438290   22.6407595
C    19.7739944   11.1869969   22.2599937
O    19.3784802   11.9722618   23.1358270
C    21.8462633   10.1224442   23.1367495
S    22.9376077   10.5394385   21.7125489
N    19.6918187   11.3868859   20.9352263
C    19.0251132   12.5111124   20.3209448
C    17.5669951   12.1609966   19.9869944
O    17.1943131   11.0403139   19.7047744
C    19.7774970   12.9303642   19.0520667
S    18.8827853   14.2044600   18.0804179
N    14.5432665   14.0703256   18.1638651
C    15.2886603   14.3395505   16.9165735
C    15.4209957   13.0529963   16.0979955
O    14.4393775   12.5182669   15.5757374
N    16.6653310   12.4955605   16.0867740
C    16.9851714   11.2164535   15.4602383
C    16.0659955   10.0749972   15.9179955
O    15.6805791    9.1865477   15.1940956
C    18.4475051   10.8741161   15.8617119
C    18.8431639    9.4424604   15.6888058
C    19.2601803    8.6186749   16.7128490
C    18.8329287    8.6390415   14.4924332
N    19.5176411    7.3518669   16.2202032
C    19.2584734    7.3274320   14.8631207
C    18.4758128    8.8775502   13.1541228
C    19.3354433    6.2761341   13.9451951
C    18.5488172    7.8340276   12.2384304
C    18.9735612    6.5471337   12.6286074
N    20.8143014   17.7269901   14.9894345
C    21.1084517   19.1335999   14.8274044
C    22.4139937   19.3509946   14.0919960
O    23.2534836   18.4928284   13.9101377
C    21.2158548   19.9602407   16.1385982
S    19.6099102   20.0917508   17.0072315
H    24.0908806   10.3213976   22.3812866
H    22.2538331    9.2410149   23.6462173
H    21.8212905   10.9610577   23.8413002
H    19.8522005    9.4841457   23.5091801
H    19.7083874    8.1604493   21.6516639
H    21.3234937    8.4838725   21.3637538
H    19.9202666   10.5504286   20.3870804
H    19.0265475   13.3542823   21.0307528
H    20.7788973   13.2875005   19.3233140
H    19.8977336   12.0531834   18.3969265
H    16.8630005   13.0257317   20.0197138
H    19.8426301    6.5669537   16.7678547
H    19.6546897    5.2779556   14.2492239
H    19.0115654    5.7474112   11.8881007
H    18.2611032    8.0069835   11.2010415
H    18.1293142    9.8620710   12.8395050
H    19.3811238    8.8415944   17.7688980
H    19.1146564   11.5521618   15.3047317
H    18.5569619   11.1269154   16.9277301
H    16.8870961   11.2810404   14.3656140
H    15.8162709   10.1062257   17.0108409
H    17.4166807   12.9924911   16.5791283
H    14.7245534   15.0689302   16.3206370
H    16.2612829   14.7767663   17.1790657
H    15.1041823   13.4503727   18.7554140
H    13.7016149   13.5363610   17.9202289
H    21.9652977   19.5140034   16.8045408
H    21.5172966   20.9955268   15.9163555
H    20.3214776   19.6174330   14.2153713
H    22.5801259   20.4051545   13.7496938
H    21.6798781   17.2163815   15.1793697
H    20.1790217   17.5902769   15.7790174
Fe   19.2703758   16.0952012   19.1918139
Fe   19.4946457   18.6680960   18.6708421
S    21.1825894   17.1771728   18.6019255
S    17.5768155   17.4616911   18.6425744
N    17.4002356   22.4462865   23.6892629
C    16.7809669   21.4467564   22.8160107
C    15.2769957   21.4889940   23.0549935
O    14.7964875   21.4194303   24.1951518
C    17.2581692   20.0086421   23.0843778
S    16.4949161   18.7883289   21.9381482
N    14.4918426   21.5722207   21.9486178
C    13.0578701   21.4284175   22.0489908
C    12.5789965   19.9659944   22.1149938
O    11.5542320   19.6849953   22.7663366
C    12.3786236   22.1804257   20.8912678
O    13.0286422   21.7178739   19.6977602
C    12.5019901   23.6927900   21.0541198
N    13.2792377   19.0889380   21.3835851
C    12.9043396   17.6879963   21.2446220
C    12.8849964   16.9619952   22.5969937
O    12.0605896   16.0918527   22.8676786
C    13.8343905   17.0103310   20.2173157
O    13.1714948   15.8719993   19.7328655
N    13.8326344   17.3954561   23.4887197
C    13.9501894   16.8707439   24.8395583
C    12.6639964   16.9999952   25.6659928
O    12.4791213   16.3114121   26.6726317
C    15.0619591   17.6174837   25.6048418
C    16.4872638   17.2603312   25.1719776
C    16.8868735   15.8079358   25.4892471
C    17.5049577   15.1286014   24.2764674
N    17.8402806   13.7029185   24.5858844
H    18.4182101   22.3633802   23.6349244
H    17.1283178   22.2429847   24.6550348
H    18.3469703   19.9555713   22.9771783
H    16.9977171   19.7344239   24.1151019
H    17.0071861   21.7021711   21.7690751
H    14.9125940   21.5861943   21.0226711
H    12.7439382   21.8738516   23.0022564
H    11.3132815   21.8854167   20.8819898
H    13.5540614   23.9873051   21.1675399
H    12.0847878   24.2150582   20.1808581
H    11.9453226   24.0317286   21.9407116
H    12.6861469   22.2183976   18.9386863
H    14.2070092   19.3668393   21.0510695
H    11.8772606   17.6243454   20.8586604
H    14.0443882   17.7506125   19.4179518
H    14.8068714   16.7680796   20.6906832
H    13.7924719   15.3293846   19.1578733
H    14.1586085   15.7878049   24.8195972
H    14.5952949   17.9893282   23.1371267
H    14.8910705   18.6994846   25.4768310
H    14.9323572   17.3908852   26.6740143
H    17.1909251   17.9486160   25.6582978
H    16.5992983   17.4450895   24.0915179
H    17.6029937   15.7709529   26.3230338
H    15.9981239   15.2373254   25.8137414
H    16.8257763   15.1599821   23.4114935
H    18.4448047   15.6060357   23.9752036
H    18.5847044   13.6624285   25.3735987
H    16.9980869   13.1921224   24.8769540
N    11.8071678   17.9867068   25.2846615
C    10.5430687   18.1227651   25.9684916
C     9.6159973   16.9249952   25.7139928
O     8.4925464   16.8687688   26.1693630
C     9.8745254   19.4425795   25.5803815
C    10.7133566   20.6336378   26.0418182
C    10.1512609   21.9764667   25.5719534
C    10.9244821   23.1623409   26.1231820
N    10.7826157   23.1893106   27.6510666
H    10.0501103   16.1227968   25.0722898
H    10.7340831   18.1038717   27.0572145
H     9.7645205   19.4867780   24.4859488
H     8.8696794   19.4656294   26.0262491
H    11.7423992   20.5260270   25.6650855
H    10.7774385   20.5782885   27.1501111
H    10.2172462   22.0214296   24.4741832
H     9.0792062   22.0757826   25.8200300
H    12.0008500   23.0757046   25.9218896
H    11.0197330   22.2484243   28.0109370
H     9.8114685   23.3932060   27.9258367
H    11.4044969   23.8800480   28.0928353
H    18.2833773   13.1907952   23.7868145
H    11.8956965   18.4038415   24.3517090
H    10.5610437   24.1331309   25.7653061
Fe   18.1133862   17.8821254   20.7161721
Fe   20.7377935   17.6177255   20.7035535
S    19.6210626   19.5727041   20.6452659
S    19.2694299   16.0233788   21.3641811
O    23.8482419   11.7837976   24.5451644
O    24.3226197   10.6975239   24.9541018
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 3
 mulliken
 odft
 vectors output trial.movecs
 mult -2
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        = nid02455
    program         = /work/z03/z03/armstroc/nwchem/nwchem-6.3-src.2013-05-28/bin/LINUX64/nwchem
    date            = Mon Sep 30 08:03:33 2013

    compiled        = Fri_Sep_27_18:12:35_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           = trial.inp
    prefix          = trial.
    data base       = ./trial.db
    status          = startup
    nproc           =      256
    time left       =     -1s



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

    heap     =   98304001 doubles =    750.0 Mbytes
    stack    =   98304001 doubles =    750.0 Mbytes
    global   =  196608000 doubles =   1500.0 Mbytes (distinct from heap & stack)
    total    =  393216002 doubles =   3000.0 Mbytes
    verify   = yes
    hardfail = no 


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

  0 permanent = .
  0 scratch   = .




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


                                       trial
                                       -----

 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 N                    7.0000    21.31803960    10.38136230    28.68501610
    2 C                    6.0000    21.81470680    11.31132790    29.73769180
    3 C                    6.0000    20.63199420    12.00599660    30.34999150
    4 O                    8.0000    20.38470890    12.07310510    31.54031870
    5 C                    6.0000    22.70793100    12.34199550    29.01231710
    6 C                    6.0000    23.22199920    11.54591530    27.81326920
    7 C                    6.0000    21.97923620    10.75234580    27.40540420
    8 N                    7.0000    29.89739410    16.02014670    24.75304140
    9 C                    6.0000    28.59179080    15.46129310    24.36075380
   10 C                    6.0000    27.87585780    16.57709950    23.60434490
   11 O                    8.0000    27.46033750    16.47396160    22.46721740
   12 C                    6.0000    27.70691540    14.95537010    25.52197760
   13 C                    6.0000    27.94477440    13.52304340    25.93642120
   14 C                    6.0000    29.23124370    12.99329610    26.12938320
   15 C                    6.0000    26.84601240    12.67572240    26.13846620
   16 C                    6.0000    29.41176960    11.66084100    26.50430880
   17 C                    6.0000    27.02144090    11.34732180    26.52929720
   18 C                    6.0000    28.30607510    10.83229530    26.71031590
   19 H                    1.0000    24.01519150    10.85758840    28.14400350
   20 H                    1.0000    23.61016080    12.18777930    27.01542460
   21 H                    1.0000    23.49407620    12.74114920    29.66264960
   22 H                    1.0000    22.09504500    13.18827190    28.66171770
   23 H                    1.0000    22.20312530     9.84842490    26.82279450
   24 H                    1.0000    21.30289030    11.38841030    26.81442600
   25 H                    1.0000    22.36962800    10.77981200    30.52619040
   26 H                    1.0000    19.95593740    12.46771060    29.58312630
   27 H                    1.0000    21.57085430     9.42813970    28.94030900
   28 H                    1.0000    25.83961890    13.06677150    25.98104870
   29 H                    1.0000    26.14676190    10.71460600    26.67665100
   30 H                    1.0000    28.44547120     9.79205430    27.00840790
   31 H                    1.0000    30.42120780    11.26909890    26.64028480
   32 H                    1.0000    30.10500700    13.62949790    25.98506680
   33 H                    1.0000    28.75347910    14.64820290    23.63800020
   34 H                    1.0000    30.65508190    15.35690390    24.60727890
   35 H                    1.0000    29.90359540    16.30780760    25.73140610
   36 H                    1.0000    27.78501690    17.53895100    24.16915030
   37 H                    1.0000    27.84668080    15.63470630    26.38164600
   38 H                    1.0000    26.64600720    15.06892250    25.24532730
   39 N                    7.0000    19.00090690     4.59863420    27.97705630
   40 C                    6.0000    18.48756290     5.96561130    27.95883780
   41 C                    6.0000    19.56099450     7.02999800    27.78399220
   42 O                    8.0000    20.74960080     6.77941910    27.80043740
   43 C                    6.0000    17.74430060     6.29392060    29.27215150
   44 C                    6.0000    16.49592900     5.43471110    29.43858680
   45 C                    6.0000    15.81093360     5.66972970    30.78721620
   46 C                    6.0000    14.50593270     4.89744610    30.87262310
   47 N                    7.0000    13.79499610     5.17499850    32.18599100
   48 H                    1.0000    14.37311290     4.85446840    32.99957560
   49 H                    1.0000    12.86943810     4.68444110    32.23983640
   50 H                    1.0000    13.61897740     6.20050930    32.30323520
   51 H                    1.0000    13.80387250     5.18793010    30.08038190
   52 H                    1.0000    14.65832420     3.81140600    30.82872790
   53 H                    1.0000    16.48311440     5.36645050    31.60663690
   54 H                    1.0000    15.61047220     6.74618580    30.92235270
   55 H                    1.0000    16.78563080     4.37786820    29.33170560
   56 H                    1.0000    15.78802000     5.65954010    28.62293740
   57 H                    1.0000    18.43893770     6.11631610    30.10956820
   58 H                    1.0000    17.48048960     7.36391820    29.29724740
   59 H                    1.0000    17.76858260     6.08526900    27.12823410
   60 H                    1.0000    19.97956150     4.63568410    28.28484070
   61 H                    1.0000    19.03011550     4.22046390    27.02916370
   62 H                    1.0000    19.20140400     8.08506110    27.69446950
   63 N                    7.0000    24.16531390    19.24021850    19.73864770
   64 C                    6.0000    23.27304390    20.01511010    20.59712210
   65 C                    6.0000    23.79999330    21.44699400    20.73099420
   66 O                    8.0000    23.15523630    22.37446590    21.17106760
   67 C                    6.0000    23.05672660    19.49262110    22.02720110
   68 S                   16.0000    22.53403090    17.73747550    22.07014690
   69 Fe                  26.0000    22.29143650    17.02314410    24.22835600
   70 Fe                  26.0000    22.70699360    14.93399580    25.55699280
   71 S                   16.0000    24.35640740    15.92284160    24.34867960
   72 S                   16.0000    21.44923590    14.97055710    23.60954230
   73 C                    6.0000    22.41127410    14.33106840    22.12191270
   74 C                    6.0000    24.64732630    15.05679000    22.70465740
   75 O                    8.0000    19.65283370    18.24026830    24.38131740
   76 N                    7.0000    23.77781490    19.50375270    25.27326010
   77 O                    8.0000    21.58188180    17.12154100    27.11021910
   78 N                    7.0000    19.97793510    13.76180400    26.36326660
   79 O                    8.0000    24.43551000    14.93882580    27.91209030
   80 C                    6.0000    20.70690330    17.75371020    24.31402020
   81 C                    6.0000    23.19719730    18.56069030    24.88723550
   82 C                    6.0000    22.00701630    16.61991460    26.13559770
   83 C                    6.0000    21.07716650    14.15032490    26.18107410
   84 C                    6.0000    23.73289880    14.90921880    26.98716460
   85 N                    7.0000    23.77687570    13.99429450    22.32194720
   86 H                    1.0000    23.88413430    13.16273930    22.90383600
   87 H                    1.0000    24.60143000    15.86789770    21.96391610
   88 H                    1.0000    25.67838790    14.69360910    22.76431890
   89 H                    1.0000    21.85329730    13.43894440    21.81205130
   90 H                    1.0000    22.31604690    15.10931050    21.35063930
   91 H                    1.0000    23.98317600    19.52782590    22.61671280
   92 H                    1.0000    22.30983220    20.10113630    22.55101390
   93 H                    1.0000    24.95768980    18.87085140    20.27077200
   94 H                    1.0000    23.66398270    18.43320160    19.36041830
   95 H                    1.0000    22.29266520    20.08804950    20.09718080
   96 H                    1.0000    24.85691720    21.57605760    20.37719140
   97 N                    7.0000    20.40198280     8.89353040    21.52380690
   98 C                    6.0000    20.42821000     9.84382900    22.64075950
   99 C                    6.0000    19.77399440    11.18699690    22.25999370
  100 O                    8.0000    19.37848020    11.97226180    23.13582700
  101 C                    6.0000    21.84626330    10.12244420    23.13674950
  102 S                   16.0000    22.93760770    10.53943850    21.71254890
  103 N                    7.0000    19.69181870    11.38688590    20.93522630
  104 C                    6.0000    19.02511320    12.51111240    20.32094480
  105 C                    6.0000    17.56699510    12.16099660    19.98699440
  106 O                    8.0000    17.19431310    11.04031390    19.70477440
  107 C                    6.0000    19.77749700    12.93036420    19.05206670
  108 S                   16.0000    18.88278530    14.20446000    18.08041790
  109 N                    7.0000    14.54326650    14.07032560    18.16386510
  110 C                    6.0000    15.28866030    14.33955050    16.91657350
  111 C                    6.0000    15.42099570    13.05299630    16.09799550
  112 O                    8.0000    14.43937750    12.51826690    15.57573740
  113 N                    7.0000    16.66533100    12.49556050    16.08677400
  114 C                    6.0000    16.98517140    11.21645350    15.46023830
  115 C                    6.0000    16.06599550    10.07499720    15.91799550
  116 O                    8.0000    15.68057910     9.18654770    15.19409560
  117 C                    6.0000    18.44750510    10.87411610    15.86171190
  118 C                    6.0000    18.84316390     9.44246040    15.68880580
  119 C                    6.0000    19.26018030     8.61867490    16.71284900
  120 C                    6.0000    18.83292870     8.63904150    14.49243320
  121 N                    7.0000    19.51764110     7.35186690    16.22020320
  122 C                    6.0000    19.25847340     7.32743200    14.86312070
  123 C                    6.0000    18.47581280     8.87755020    13.15412280
  124 C                    6.0000    19.33544330     6.27613410    13.94519510
  125 C                    6.0000    18.54881720     7.83402760    12.23843040
  126 C                    6.0000    18.97356120     6.54713370    12.62860740
  127 N                    7.0000    20.81430140    17.72699010    14.98943450
  128 C                    6.0000    21.10845170    19.13359990    14.82740440
  129 C                    6.0000    22.41399370    19.35099460    14.09199600
  130 O                    8.0000    23.25348360    18.49282840    13.91013770
  131 C                    6.0000    21.21585480    19.96024070    16.13859820
  132 S                   16.0000    19.60991020    20.09175080    17.00723150
  133 H                    1.0000    24.09088060    10.32139760    22.38128660
  134 H                    1.0000    22.25383310     9.24101490    23.64621730
  135 H                    1.0000    21.82129050    10.96105770    23.84130020
  136 H                    1.0000    19.85220050     9.48414570    23.50918010
  137 H                    1.0000    19.70838740     8.16044930    21.65166390
  138 H                    1.0000    21.32349370     8.48387250    21.36375380
  139 H                    1.0000    19.92026660    10.55042860    20.38708040
  140 H                    1.0000    19.02654750    13.35428230    21.03075280
  141 H                    1.0000    20.77889730    13.28750050    19.32331400
  142 H                    1.0000    19.89773360    12.05318340    18.39692650
  143 H                    1.0000    16.86300050    13.02573170    20.01971380
  144 H                    1.0000    19.84263010     6.56695370    16.76785470
  145 H                    1.0000    19.65468970     5.27795560    14.24922390
  146 H                    1.0000    19.01156540     5.74741120    11.88810070
  147 H                    1.0000    18.26110320     8.00698350    11.20104150
  148 H                    1.0000    18.12931420     9.86207100    12.83950500
  149 H                    1.0000    19.38112380     8.84159440    17.76889800
  150 H                    1.0000    19.11465640    11.55216180    15.30473170
  151 H                    1.0000    18.55696190    11.12691540    16.92773010
  152 H                    1.0000    16.88709610    11.28104040    14.36561400
  153 H                    1.0000    15.81627090    10.10622570    17.01084090
  154 H                    1.0000    17.41668070    12.99249110    16.57912830
  155 H                    1.0000    14.72455340    15.06893020    16.32063700
  156 H                    1.0000    16.26128290    14.77676630    17.17906570
  157 H                    1.0000    15.10418230    13.45037270    18.75541400
  158 H                    1.0000    13.70161490    13.53636100    17.92022890
  159 H                    1.0000    21.96529770    19.51400340    16.80454080
  160 H                    1.0000    21.51729660    20.99552680    15.91635550
  161 H                    1.0000    20.32147760    19.61743300    14.21537130
  162 H                    1.0000    22.58012590    20.40515450    13.74969380
  163 H                    1.0000    21.67987810    17.21638150    15.17936970
  164 H                    1.0000    20.17902170    17.59027690    15.77901740
  165 Fe                  26.0000    19.27037580    16.09520120    19.19181390
  166 Fe                  26.0000    19.49464570    18.66809600    18.67084210
  167 S                   16.0000    21.18258940    17.17717280    18.60192550
  168 S                   16.0000    17.57681550    17.46169110    18.64257440
  169 N                    7.0000    17.40023560    22.44628650    23.68926290
  170 C                    6.0000    16.78096690    21.44675640    22.81601070
  171 C                    6.0000    15.27699570    21.48899400    23.05499350
  172 O                    8.0000    14.79648750    21.41943030    24.19515180
  173 C                    6.0000    17.25816920    20.00864210    23.08437780
  174 S                   16.0000    16.49491610    18.78832890    21.93814820
  175 N                    7.0000    14.49184260    21.57222070    21.94861780
  176 C                    6.0000    13.05787010    21.42841750    22.04899080
  177 C                    6.0000    12.57899650    19.96599440    22.11499380
  178 O                    8.0000    11.55423200    19.68499530    22.76633660
  179 C                    6.0000    12.37862360    22.18042570    20.89126780
  180 O                    8.0000    13.02864220    21.71787390    19.69776020
  181 C                    6.0000    12.50199010    23.69279000    21.05411980
  182 N                    7.0000    13.27923770    19.08893800    21.38358510
  183 C                    6.0000    12.90433960    17.68799630    21.24462200
  184 C                    6.0000    12.88499640    16.96199520    22.59699370
  185 O                    8.0000    12.06058960    16.09185270    22.86767860
  186 C                    6.0000    13.83439050    17.01033100    20.21731570
  187 O                    8.0000    13.17149480    15.87199930    19.73286550
  188 N                    7.0000    13.83263440    17.39545610    23.48871970
  189 C                    6.0000    13.95018940    16.87074390    24.83955830
  190 C                    6.0000    12.66399640    16.99999520    25.66599280
  191 O                    8.0000    12.47912130    16.31141210    26.67263170
  192 C                    6.0000    15.06195910    17.61748370    25.60484180
  193 C                    6.0000    16.48726380    17.26033120    25.17197760
  194 C                    6.0000    16.88687350    15.80793580    25.48924710
  195 C                    6.0000    17.50495770    15.12860140    24.27646740
  196 N                    7.0000    17.84028060    13.70291850    24.58588440
  197 H                    1.0000    18.41821010    22.36338020    23.63492440
  198 H                    1.0000    17.12831780    22.24298470    24.65503480
  199 H                    1.0000    18.34697030    19.95557130    22.97717830
  200 H                    1.0000    16.99771710    19.73442390    24.11510190
  201 H                    1.0000    17.00718610    21.70217110    21.76907510
  202 H                    1.0000    14.91259400    21.58619430    21.02267110
  203 H                    1.0000    12.74393820    21.87385160    23.00225640
  204 H                    1.0000    11.31328150    21.88541670    20.88198980
  205 H                    1.0000    13.55406140    23.98730510    21.16753990
  206 H                    1.0000    12.08478780    24.21505820    20.18085810
  207 H                    1.0000    11.94532260    24.03172860    21.94071160
  208 H                    1.0000    12.68614690    22.21839760    18.93868630
  209 H                    1.0000    14.20700920    19.36683930    21.05106950
  210 H                    1.0000    11.87726060    17.62434540    20.85866040
  211 H                    1.0000    14.04438820    17.75061250    19.41795180
  212 H                    1.0000    14.80687140    16.76807960    20.69068320
  213 H                    1.0000    13.79247190    15.32938460    19.15787330
  214 H                    1.0000    14.15860850    15.78780490    24.81959720
  215 H                    1.0000    14.59529490    17.98932820    23.13712670
  216 H                    1.0000    14.89107050    18.69948460    25.47683100
  217 H                    1.0000    14.93235720    17.39088520    26.67401430
  218 H                    1.0000    17.19092510    17.94861600    25.65829780
  219 H                    1.0000    16.59929830    17.44508950    24.09151790
  220 H                    1.0000    17.60299370    15.77095290    26.32303380
  221 H                    1.0000    15.99812390    15.23732540    25.81374140
  222 H                    1.0000    16.82577630    15.15998210    23.41149350
  223 H                    1.0000    18.44480470    15.60603570    23.97520360
  224 H                    1.0000    18.58470440    13.66242850    25.37359870
  225 H                    1.0000    16.99808690    13.19212240    24.87695400
  226 N                    7.0000    11.80716780    17.98670680    25.28466150
  227 C                    6.0000    10.54306870    18.12276510    25.96849160
  228 C                    6.0000     9.61599730    16.92499520    25.71399280
  229 O                    8.0000     8.49254640    16.86876880    26.16936300
  230 C                    6.0000     9.87452540    19.44257950    25.58038150
  231 C                    6.0000    10.71335660    20.63363780    26.04181820
  232 C                    6.0000    10.15126090    21.97646670    25.57195340
  233 C                    6.0000    10.92448210    23.16234090    26.12318200
  234 N                    7.0000    10.78261570    23.18931060    27.65106660
  235 H                    1.0000    10.05011030    16.12279680    25.07228980
  236 H                    1.0000    10.73408310    18.10387170    27.05721450
  237 H                    1.0000     9.76452050    19.48677800    24.48594880
  238 H                    1.0000     8.86967940    19.46562940    26.02624910
  239 H                    1.0000    11.74239920    20.52602700    25.66508550
  240 H                    1.0000    10.77743850    20.57828850    27.15011110
  241 H                    1.0000    10.21724620    22.02142960    24.47418320
  242 H                    1.0000     9.07920620    22.07578260    25.82003000
  243 H                    1.0000    12.00085000    23.07570460    25.92188960
  244 H                    1.0000    11.01973300    22.24842430    28.01093700
  245 H                    1.0000     9.81146850    23.39320600    27.92583670
  246 H                    1.0000    11.40449690    23.88004800    28.09283530
  247 H                    1.0000    18.28337730    13.19079520    23.78681450
  248 H                    1.0000    11.89569650    18.40384150    24.35170900
  249 H                    1.0000    10.56104370    24.13313090    25.76530610
  250 Fe                  26.0000    18.11338620    17.88212540    20.71617210
  251 Fe                  26.0000    20.73779350    17.61772550    20.70355350
  252 S                   16.0000    19.62106260    19.57270410    20.64526590
  253 S                   16.0000    19.26942990    16.02337880    21.36418110
  254 O                    8.0000    23.84824190    11.78379760    24.54516440
  255 O                    8.0000    24.32261970    10.69752390    24.95410180

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

      N                 14.003070
      C                 12.000000
      O                 15.994910
      H                  1.007825
      S                 31.972070
      Fe                55.934900


 Effective nuclear repulsion energy (a.u.)   51194.2459595798

            Nuclear Dipole moment (a.u.) 
            ----------------------------
        X                 Y               Z
 ---------------- ---------------- ----------------
 43838.2991828381 34852.4082338440 51324.1714484885


            XYZ format geometry
            -------------------
   255
 act
 N                    21.31803960    10.38136230    28.68501610
 C                    21.81470680    11.31132790    29.73769180
 C                    20.63199420    12.00599660    30.34999150
 O                    20.38470890    12.07310510    31.54031870
 C                    22.70793100    12.34199550    29.01231710
 C                    23.22199920    11.54591530    27.81326920
 C                    21.97923620    10.75234580    27.40540420
 N                    29.89739410    16.02014670    24.75304140
 C                    28.59179080    15.46129310    24.36075380
 C                    27.87585780    16.57709950    23.60434490
 O                    27.46033750    16.47396160    22.46721740
 C                    27.70691540    14.95537010    25.52197760
 C                    27.94477440    13.52304340    25.93642120
 C                    29.23124370    12.99329610    26.12938320
 C                    26.84601240    12.67572240    26.13846620
 C                    29.41176960    11.66084100    26.50430880
 C                    27.02144090    11.34732180    26.52929720
 C                    28.30607510    10.83229530    26.71031590
 H                    24.01519150    10.85758840    28.14400350
 H                    23.61016080    12.18777930    27.01542460
 H                    23.49407620    12.74114920    29.66264960
 H                    22.09504500    13.18827190    28.66171770
 H                    22.20312530     9.84842490    26.82279450
 H                    21.30289030    11.38841030    26.81442600
 H                    22.36962800    10.77981200    30.52619040
 H                    19.95593740    12.46771060    29.58312630
 H                    21.57085430     9.42813970    28.94030900
 H                    25.83961890    13.06677150    25.98104870
 H                    26.14676190    10.71460600    26.67665100
 H                    28.44547120     9.79205430    27.00840790
 H                    30.42120780    11.26909890    26.64028480
 H                    30.10500700    13.62949790    25.98506680
 H                    28.75347910    14.64820290    23.63800020
 H                    30.65508190    15.35690390    24.60727890
 H                    29.90359540    16.30780760    25.73140610
 H                    27.78501690    17.53895100    24.16915030
 H                    27.84668080    15.63470630    26.38164600
 H                    26.64600720    15.06892250    25.24532730
 N                    19.00090690     4.59863420    27.97705630
 C                    18.48756290     5.96561130    27.95883780
 C                    19.56099450     7.02999800    27.78399220
 O                    20.74960080     6.77941910    27.80043740
 C                    17.74430060     6.29392060    29.27215150
 C                    16.49592900     5.43471110    29.43858680
 C                    15.81093360     5.66972970    30.78721620
 C                    14.50593270     4.89744610    30.87262310
 N                    13.79499610     5.17499850    32.18599100
 H                    14.37311290     4.85446840    32.99957560
 H                    12.86943810     4.68444110    32.23983640
 H                    13.61897740     6.20050930    32.30323520
 H                    13.80387250     5.18793010    30.08038190
 H                    14.65832420     3.81140600    30.82872790
 H                    16.48311440     5.36645050    31.60663690
 H                    15.61047220     6.74618580    30.92235270
 H                    16.78563080     4.37786820    29.33170560
 H                    15.78802000     5.65954010    28.62293740
 H                    18.43893770     6.11631610    30.10956820
 H                    17.48048960     7.36391820    29.29724740
 H                    17.76858260     6.08526900    27.12823410
 H                    19.97956150     4.63568410    28.28484070
 H                    19.03011550     4.22046390    27.02916370
 H                    19.20140400     8.08506110    27.69446950
 N                    24.16531390    19.24021850    19.73864770
 C                    23.27304390    20.01511010    20.59712210
 C                    23.79999330    21.44699400    20.73099420
 O                    23.15523630    22.37446590    21.17106760
 C                    23.05672660    19.49262110    22.02720110
 S                    22.53403090    17.73747550    22.07014690
 Fe                   22.29143650    17.02314410    24.22835600
 Fe                   22.70699360    14.93399580    25.55699280
 S                    24.35640740    15.92284160    24.34867960
 S                    21.44923590    14.97055710    23.60954230
 C                    22.41127410    14.33106840    22.12191270
 C                    24.64732630    15.05679000    22.70465740
 O                    19.65283370    18.24026830    24.38131740
 N                    23.77781490    19.50375270    25.27326010
 O                    21.58188180    17.12154100    27.11021910
 N                    19.97793510    13.76180400    26.36326660
 O                    24.43551000    14.93882580    27.91209030
 C                    20.70690330    17.75371020    24.31402020
 C                    23.19719730    18.56069030    24.88723550
 C                    22.00701630    16.61991460    26.13559770
 C                    21.07716650    14.15032490    26.18107410
 C                    23.73289880    14.90921880    26.98716460
 N                    23.77687570    13.99429450    22.32194720
 H                    23.88413430    13.16273930    22.90383600
 H                    24.60143000    15.86789770    21.96391610
 H                    25.67838790    14.69360910    22.76431890
 H                    21.85329730    13.43894440    21.81205130
 H                    22.31604690    15.10931050    21.35063930
 H                    23.98317600    19.52782590    22.61671280
 H                    22.30983220    20.10113630    22.55101390
 H                    24.95768980    18.87085140    20.27077200
 H                    23.66398270    18.43320160    19.36041830
 H                    22.29266520    20.08804950    20.09718080
 H                    24.85691720    21.57605760    20.37719140
 N                    20.40198280     8.89353040    21.52380690
 C                    20.42821000     9.84382900    22.64075950
 C                    19.77399440    11.18699690    22.25999370
 O                    19.37848020    11.97226180    23.13582700
 C                    21.84626330    10.12244420    23.13674950
 S                    22.93760770    10.53943850    21.71254890
 N                    19.69181870    11.38688590    20.93522630
 C                    19.02511320    12.51111240    20.32094480
 C                    17.56699510    12.16099660    19.98699440
 O                    17.19431310    11.04031390    19.70477440
 C                    19.77749700    12.93036420    19.05206670
 S                    18.88278530    14.20446000    18.08041790
 N                    14.54326650    14.07032560    18.16386510
 C                    15.28866030    14.33955050    16.91657350
 C                    15.42099570    13.05299630    16.09799550
 O                    14.43937750    12.51826690    15.57573740
 N                    16.66533100    12.49556050    16.08677400
 C                    16.98517140    11.21645350    15.46023830
 C                    16.06599550    10.07499720    15.91799550
 O                    15.68057910     9.18654770    15.19409560
 C                    18.44750510    10.87411610    15.86171190
 C                    18.84316390     9.44246040    15.68880580
 C                    19.26018030     8.61867490    16.71284900
 C                    18.83292870     8.63904150    14.49243320
 N                    19.51764110     7.35186690    16.22020320
 C                    19.25847340     7.32743200    14.86312070
 C                    18.47581280     8.87755020    13.15412280
 C                    19.33544330     6.27613410    13.94519510
 C                    18.54881720     7.83402760    12.23843040
 C                    18.97356120     6.54713370    12.62860740
 N                    20.81430140    17.72699010    14.98943450
 C                    21.10845170    19.13359990    14.82740440
 C                    22.41399370    19.35099460    14.09199600
 O                    23.25348360    18.49282840    13.91013770
 C                    21.21585480    19.96024070    16.13859820
 S                    19.60991020    20.09175080    17.00723150
 H                    24.09088060    10.32139760    22.38128660
 H                    22.25383310     9.24101490    23.64621730
 H                    21.82129050    10.96105770    23.84130020
 H                    19.85220050     9.48414570    23.50918010
 H                    19.70838740     8.16044930    21.65166390
 H                    21.32349370     8.48387250    21.36375380
 H                    19.92026660    10.55042860    20.38708040
 H                    19.02654750    13.35428230    21.03075280
 H                    20.77889730    13.28750050    19.32331400
 H                    19.89773360    12.05318340    18.39692650
 H                    16.86300050    13.02573170    20.01971380
 H                    19.84263010     6.56695370    16.76785470
 H                    19.65468970     5.27795560    14.24922390
 H                    19.01156540     5.74741120    11.88810070
 H                    18.26110320     8.00698350    11.20104150
 H                    18.12931420     9.86207100    12.83950500
 H                    19.38112380     8.84159440    17.76889800
 H                    19.11465640    11.55216180    15.30473170
 H                    18.55696190    11.12691540    16.92773010
 H                    16.88709610    11.28104040    14.36561400
 H                    15.81627090    10.10622570    17.01084090
 H                    17.41668070    12.99249110    16.57912830
 H                    14.72455340    15.06893020    16.32063700
 H                    16.26128290    14.77676630    17.17906570
 H                    15.10418230    13.45037270    18.75541400
 H                    13.70161490    13.53636100    17.92022890
 H                    21.96529770    19.51400340    16.80454080
 H                    21.51729660    20.99552680    15.91635550
 H                    20.32147760    19.61743300    14.21537130
 H                    22.58012590    20.40515450    13.74969380
 H                    21.67987810    17.21638150    15.17936970
 H                    20.17902170    17.59027690    15.77901740
 Fe                   19.27037580    16.09520120    19.19181390
 Fe                   19.49464570    18.66809600    18.67084210
 S                    21.18258940    17.17717280    18.60192550
 S                    17.57681550    17.46169110    18.64257440
 N                    17.40023560    22.44628650    23.68926290
 C                    16.78096690    21.44675640    22.81601070
 C                    15.27699570    21.48899400    23.05499350
 O                    14.79648750    21.41943030    24.19515180
 C                    17.25816920    20.00864210    23.08437780
 S                    16.49491610    18.78832890    21.93814820
 N                    14.49184260    21.57222070    21.94861780
 C                    13.05787010    21.42841750    22.04899080
 C                    12.57899650    19.96599440    22.11499380
 O                    11.55423200    19.68499530    22.76633660
 C                    12.37862360    22.18042570    20.89126780
 O                    13.02864220    21.71787390    19.69776020
 C                    12.50199010    23.69279000    21.05411980
 N                    13.27923770    19.08893800    21.38358510
 C                    12.90433960    17.68799630    21.24462200
 C                    12.88499640    16.96199520    22.59699370
 O                    12.06058960    16.09185270    22.86767860
 C                    13.83439050    17.01033100    20.21731570
 O                    13.17149480    15.87199930    19.73286550
 N                    13.83263440    17.39545610    23.48871970
 C                    13.95018940    16.87074390    24.83955830
 C                    12.66399640    16.99999520    25.66599280
 O                    12.47912130    16.31141210    26.67263170
 C                    15.06195910    17.61748370    25.60484180
 C                    16.48726380    17.26033120    25.17197760
 C                    16.88687350    15.80793580    25.48924710
 C                    17.50495770    15.12860140    24.27646740
 N                    17.84028060    13.70291850    24.58588440
 H                    18.41821010    22.36338020    23.63492440
 H                    17.12831780    22.24298470    24.65503480
 H                    18.34697030    19.95557130    22.97717830
 H                    16.99771710    19.73442390    24.11510190
 H                    17.00718610    21.70217110    21.76907510
 H                    14.91259400    21.58619430    21.02267110
 H                    12.74393820    21.87385160    23.00225640
 H                    11.31328150    21.88541670    20.88198980
 H                    13.55406140    23.98730510    21.16753990
 H                    12.08478780    24.21505820    20.18085810
 H                    11.94532260    24.03172860    21.94071160
 H                    12.68614690    22.21839760    18.93868630
 H                    14.20700920    19.36683930    21.05106950
 H                    11.87726060    17.62434540    20.85866040
 H                    14.04438820    17.75061250    19.41795180
 H                    14.80687140    16.76807960    20.69068320
 H                    13.79247190    15.32938460    19.15787330
 H                    14.15860850    15.78780490    24.81959720
 H                    14.59529490    17.98932820    23.13712670
 H                    14.89107050    18.69948460    25.47683100
 H                    14.93235720    17.39088520    26.67401430
 H                    17.19092510    17.94861600    25.65829780
 H                    16.59929830    17.44508950    24.09151790
 H                    17.60299370    15.77095290    26.32303380
 H                    15.99812390    15.23732540    25.81374140
 H                    16.82577630    15.15998210    23.41149350
 H                    18.44480470    15.60603570    23.97520360
 H                    18.58470440    13.66242850    25.37359870
 H                    16.99808690    13.19212240    24.87695400
 N                    11.80716780    17.98670680    25.28466150
 C                    10.54306870    18.12276510    25.96849160
 C                     9.61599730    16.92499520    25.71399280
 O                     8.49254640    16.86876880    26.16936300
 C                     9.87452540    19.44257950    25.58038150
 C                    10.71335660    20.63363780    26.04181820
 C                    10.15126090    21.97646670    25.57195340
 C                    10.92448210    23.16234090    26.12318200
 N                    10.78261570    23.18931060    27.65106660
 H                    10.05011030    16.12279680    25.07228980
 H                    10.73408310    18.10387170    27.05721450
 H                     9.76452050    19.48677800    24.48594880
 H                     8.86967940    19.46562940    26.02624910
 H                    11.74239920    20.52602700    25.66508550
 H                    10.77743850    20.57828850    27.15011110
 H                    10.21724620    22.02142960    24.47418320
 H                     9.07920620    22.07578260    25.82003000
 H                    12.00085000    23.07570460    25.92188960
 H                    11.01973300    22.24842430    28.01093700
 H                     9.81146850    23.39320600    27.92583670
 H                    11.40449690    23.88004800    28.09283530
 H                    18.28337730    13.19079520    23.78681450
 H                    11.89569650    18.40384150    24.35170900
 H                    10.56104370    24.13313090    25.76530610
 Fe                   18.11338620    17.88212540    20.71617210
 Fe                   20.73779350    17.61772550    20.70355350
 S                    19.62106260    19.57270410    20.64526590
 S                    19.26942990    16.02337880    21.36418110
 O                    23.84824190    11.78379760    24.54516440
 O                    24.32261970    10.69752390    24.95410180

 ==============================================================================
                                internuclear distances
 ------------------------------------------------------------------------------
       center one      |      center two      | atomic units |  angstroms
 ------------------------------------------------------------------------------
    2 C                |   1 N                |     2.81540  |     1.48985
    3 C                |   2 C                |     2.83854  |     1.50209
    4 O                |   3 C                |     2.30092  |     1.21759
    5 C                |   2 C                |     2.91918  |     1.54476
    6 C                |   5 C                |     2.88808  |     1.52831
    7 C                |   1 N                |     2.81069  |     1.48735
    7 C                |   6 C                |     2.89107  |     1.52989
    9 C                |   8 N                |     2.78426  |     1.47337
   10 C                |   9 C                |     2.88438  |     1.52635
   11 O                |  10 C                |     2.29612  |     1.21505
   12 C                |   9 C                |     2.91986  |     1.54512
   13 C                |  12 C                |     2.85336  |     1.50993
   14 C                |  13 C                |     2.65429  |     1.40459
   15 C                |  13 C                |     2.64970  |     1.40216
   16 C                |  14 C                |     2.63791  |     1.39592
   17 C                |  15 C                |     2.63762  |     1.39577
   18 C                |  16 C                |     2.63986  |     1.39696
   18 C                |  17 C                |     2.63771  |     1.39582
   19 H                |   6 C                |     2.08070  |     1.10106
   20 H                |   6 C                |     2.06941  |     1.09509
   21 H                |   5 C                |     2.07033  |     1.09557
   22 H                |   5 C                |     2.08276  |     1.10215
   23 H                |   7 C                |     2.07580  |     1.09847
   24 H                |   7 C                |     2.07980  |     1.10058
   25 H                |   2 C                |     2.08057  |     1.10099
   26 H                |   3 C                |     2.11979  |     1.12175
   27 H                |   1 N                |     1.92504  |     1.01869
   28 H                |  15 C                |     2.06190  |     1.09111
   29 H                |  17 C                |     2.05894  |     1.08954
   30 H                |  18 C                |     2.06179  |     1.09105
   31 H                |  16 C                |     2.06224  |     1.09129
   32 H                |  14 C                |     2.06062  |     1.09043
   33 H                |   9 C                |     2.07838  |     1.09983
   34 H                |   8 N                |     1.92272  |     1.01746
   35 H                |   8 N                |     1.92714  |     1.01980
   36 H                |  10 C                |     2.11482  |     1.11911
   37 H                |  12 C                |     2.08732  |     1.10456
   38 H                |  12 C                |     2.08295  |     1.10225
   40 C                |  39 N                |     2.75957  |     1.46030
   41 C                |  40 C                |     2.87570  |     1.52176
   42 O                |  41 C                |     2.29572  |     1.21484
   43 C                |  40 C                |     2.91840  |     1.54435
   44 C                |  43 C                |     2.88106  |     1.52459
   45 C                |  44 C                |     2.89273  |     1.53077
   46 C                |  45 C                |     2.87011  |     1.51880
   47 N                |  46 C                |     2.87052  |     1.51901
   48 H                |  47 N                |     1.98095  |     1.04827
   49 H                |  47 N                |     1.98214  |     1.04891
   50 H                |  47 N                |     1.97872  |     1.04709
   51 H                |  46 C                |     2.07433  |     1.09769
   52 H                |  46 C                |     2.07408  |     1.09756
   53 H                |  45 C                |     2.08321  |     1.10239
   54 H                |  45 C                |     2.08488  |     1.10327
   55 H                |  44 C                |     2.08065  |     1.10103
   56 H                |  44 C                |     2.08467  |     1.10316
   57 H                |  43 C                |     2.08327  |     1.10242
   58 H                |  43 C                |     2.08309  |     1.10233
   59 H                |  40 C                |     2.08826  |     1.10506
   60 H                |  39 N                |     1.93996  |     1.02658
   61 H                |  39 N                |     1.92934  |     1.02096
   62 H                |  41 C                |     2.11318  |     1.11825
   64 C                |  63 N                |     2.76028  |     1.46068
   65 C                |  64 C                |     2.89436  |     1.53163
   66 O                |  65 C                |     2.29084  |     1.21226
   67 C                |  64 C                |     2.90607  |     1.53783
   68 S                |  67 C                |     3.46165  |     1.83183
   69 Fe               |  68 S                |     4.32041  |     2.28626
   70 Fe               |  69 Fe               |     4.74412  |     2.51048
   71 S                |  69 Fe               |     4.42747  |     2.34291
   71 S                |  70 Fe               |     4.29197  |     2.27121
   72 S                |  69 Fe               |     4.35267  |     2.30333
   72 S                |  70 Fe               |     4.38150  |     2.31859
   73 C                |  72 S                |     3.55927  |     1.88348
   74 C                |  71 S                |     3.55424  |     1.88082
   80 C                |  69 Fe               |     3.30124  |     1.74694
   80 C                |  75 O                |     2.19756  |     1.16290
   81 C                |  69 Fe               |     3.59474  |     1.90225
   81 C                |  76 N                |     2.21630  |     1.17282
   82 C                |  69 Fe               |     3.72284  |     1.97004
   82 C                |  70 Fe               |     3.61875  |     1.91496
   82 C                |  77 O                |     2.22174  |     1.17569
   83 C                |  70 Fe               |     3.61524  |     1.91310
   83 C                |  78 N                |     2.22992  |     1.18002
   84 C                |  70 Fe               |     3.32639  |     1.76025
   84 C                |  79 O                |     2.19568  |     1.16191
   85 N                |  73 C                |     2.68467  |     1.42067
   85 N                |  74 C                |     2.69447  |     1.42585
   86 H                |  85 N                |     1.92862  |     1.02058
   87 H                |  74 C                |     2.07758  |     1.09941
   88 H                |  74 C                |     2.06884  |     1.09478
   89 H                |  73 C                |     2.07288  |     1.09692
   90 H                |  73 C                |     2.07835  |     1.09981
   91 H                |  67 C                |     2.07618  |     1.09867
   92 H                |  67 C                |     2.07227  |     1.09660
   93 H                |  63 N                |     1.93404  |     1.02345
   94 H                |  63 N                |     1.93239  |     1.02258
   95 H                |  64 C                |     2.08419  |     1.10291
   96 H                |  65 C                |     2.12030  |     1.12202
   98 C                |  97 N                |     2.77174  |     1.46674
   99 C                |  98 C                |     2.91354  |     1.54178
  100 O                |  99 C                |     2.34521  |     1.24103
  101 C                |  98 C                |     2.88733  |     1.52791
  102 S                | 101 C                |     3.48103  |     1.84208
  103 N                |  99 C                |     2.53654  |     1.34228
  104 C                | 103 N                |     2.72915  |     1.44420
  105 C                | 104 C                |     2.90318  |     1.53630
  106 O                | 105 C                |     2.29465  |     1.21428
  107 C                | 104 C                |     2.89807  |     1.53359
  108 S                | 107 C                |     3.46801  |     1.83519
  110 C                | 109 N                |     2.79260  |     1.47778
  111 C                | 110 C                |     2.89246  |     1.53062
  112 O                | 111 C                |     2.33154  |     1.23380
  113 N                | 111 C                |     2.57671  |     1.36354
  114 C                | 113 N                |     2.75859  |     1.45978
  115 C                | 114 C                |     2.90142  |     1.53537
  116 O                | 115 C                |     2.28487  |     1.20910
  117 C                | 114 C                |     2.93778  |     1.55460
  118 C                | 117 C                |     2.82581  |     1.49535
  119 C                | 118 C                |     2.60562  |     1.37884
  120 C                | 118 C                |     2.72337  |     1.44114
  121 N                | 119 C                |     2.61424  |     1.38340
  122 C                | 120 C                |     2.69829  |     1.42787
  122 C                | 121 N                |     2.61127  |     1.38182
  123 C                | 120 C                |     2.65605  |     1.40552
  124 C                | 122 C                |     2.64139  |     1.39776
  125 C                | 123 C                |     2.62717  |     1.39024
  126 C                | 124 C                |     2.63059  |     1.39205
  126 C                | 125 C                |     2.66494  |     1.41023
  128 C                | 127 N                |     2.73281  |     1.44614
  129 C                | 128 C                |     2.86125  |     1.51411
  130 O                | 129 C                |     2.29449  |     1.21419
  131 C                | 128 C                |     2.93614  |     1.55374
  132 S                | 131 C                |     3.45922  |     1.83054
  133 H                | 102 S                |     2.55273  |     1.35085
  134 H                | 101 C                |     2.07232  |     1.09663
  135 H                | 101 C                |     2.07034  |     1.09558
  136 H                |  98 C                |     2.08326  |     1.10241
  137 H                |  97 N                |     1.92235  |     1.01727
  138 H                |  97 N                |     1.92957  |     1.02109
  139 H                | 103 N                |     1.93852  |     1.02582
  140 H                | 104 C                |     2.08279  |     1.10216
  141 H                | 107 C                |     2.07347  |     1.09723
  142 H                | 107 C                |     2.08137  |     1.10141
  143 H                | 105 C                |     2.10808  |     1.11555
  144 H                | 121 N                |     1.91005  |     1.01076
  145 H                | 124 C                |     2.06206  |     1.09120
  146 H                | 126 C                |     2.06089  |     1.09057
  147 H                | 125 C                |     2.06047  |     1.09035
  148 H                | 123 C                |     2.06000  |     1.09010
  149 H                | 119 C                |     2.05239  |     1.08608
  150 H                | 117 C                |     2.08304  |     1.10230
  151 H                | 117 C                |     2.08066  |     1.10104
  152 H                | 114 C                |     2.08041  |     1.10091
  153 H                | 115 C                |     2.11923  |     1.12145
  154 H                | 113 N                |     1.93997  |     1.02659
  155 H                | 110 C                |     2.07470  |     1.09789
  156 H                | 110 C                |     2.07531  |     1.09821
  157 H                | 109 N                |     1.93538  |     1.02416
  158 H                | 109 N                |     1.93902  |     1.02609
  159 H                | 131 C                |     2.07377  |     1.09739
  160 H                | 131 C                |     2.08048  |     1.10094
  161 H                | 128 C                |     2.09411  |     1.10815
  162 H                | 129 C                |     2.11786  |     1.12072
  163 H                | 127 N                |     1.93272  |     1.02275
  164 H                | 127 N                |     1.93243  |     1.02260
  165 Fe               | 108 S                |     4.20876  |     2.22718
  166 Fe               | 132 S                |     4.14349  |     2.19264
  166 Fe               | 165 Fe               |     4.97881  |     2.63467
  167 S                | 165 Fe               |     4.29895  |     2.27490
  167 S                | 166 Fe               |     4.25787  |     2.25317
  168 S                | 165 Fe               |     4.24121  |     2.24435
  168 S                | 166 Fe               |     4.28192  |     2.26590
  170 C                | 169 N                |     2.76774  |     1.46462
  171 C                | 170 C                |     2.87886  |     1.52343
  172 O                | 171 C                |     2.34180  |     1.23923
  173 C                | 170 C                |     2.90792  |     1.53880
  174 S                | 173 C                |     3.47708  |     1.83999
  175 N                | 171 C                |     2.56854  |     1.35921
  176 C                | 175 N                |     2.73000  |     1.44466
  177 C                | 176 C                |     2.91064  |     1.54025
  178 O                | 177 C                |     2.35523  |     1.24633
  179 C                | 176 C                |     2.90749  |     1.53858
  180 O                | 179 C                |     2.71288  |     1.43560
  181 C                | 179 C                |     2.88391  |     1.52610
  182 N                | 177 C                |     2.53147  |     1.33960
  183 C                | 182 N                |     2.75310  |     1.45688
  184 C                | 183 C                |     2.90081  |     1.53504
  185 O                | 184 C                |     2.32218  |     1.22885
  186 C                | 183 C                |     2.91507  |     1.54259
  187 O                | 186 C                |     2.65230  |     1.40354
  188 N                | 184 C                |     2.59181  |     1.37153
  189 C                | 188 N                |     2.74753  |     1.45393
  190 C                | 189 C                |     2.89935  |     1.53427
  191 O                | 190 C                |     2.33107  |     1.23355
  192 C                | 189 C                |     2.91491  |     1.54250
  193 C                | 192 C                |     2.89469  |     1.53180
  194 C                | 193 C                |     2.90907  |     1.53942
  195 C                | 194 C                |     2.87484  |     1.52130
  196 N                | 195 C                |     2.82876  |     1.49691
  197 H                | 169 N                |     1.93279  |     1.02279
  198 H                | 169 N                |     1.93454  |     1.02371
  199 H                | 173 C                |     2.06992  |     1.09535
  200 H                | 173 C                |     2.07476  |     1.09792
  201 H                | 170 C                |     2.08083  |     1.10113
  202 H                | 175 N                |     1.92214  |     1.01715
  203 H                | 176 C                |     2.07498  |     1.09803
  204 H                | 179 C                |     2.08904  |     1.10547
  205 H                | 181 C                |     2.07565  |     1.09839
  206 H                | 181 C                |     2.07819  |     1.09973
  207 H                | 181 C                |     2.07939  |     1.10036
  208 H                | 180 O                |     1.83607  |     0.97161
  209 H                | 182 N                |     1.93506  |     1.02399
  210 H                | 183 C                |     2.07690  |     1.09905
  211 H                | 186 C                |     2.09674  |     1.10955
  212 H                | 186 C                |     2.09451  |     1.10837
  213 H                | 187 O                |     1.89977  |     1.00532
  214 H                | 189 C                |     2.08435  |     1.10299
  215 H                | 188 N                |     1.94371  |     1.02857
  216 H                | 192 C                |     2.08412  |     1.10287
  217 H                | 192 C                |     2.07979  |     1.10058
  218 H                | 193 C                |     2.07473  |     1.09790
  219 H                | 193 C                |     2.08220  |     1.10185
  220 H                | 194 C                |     2.07818  |     1.09973
  221 H                | 194 C                |     2.08793  |     1.10488
  222 H                | 195 C                |     2.07909  |     1.10021
  223 H                | 195 C                |     2.07183  |     1.09636
  224 H                | 196 N                |     2.04955  |     1.08457
  225 H                | 196 N                |     1.94093  |     1.02710
  226 N                | 190 C                |     2.57251  |     1.36131
  227 C                | 226 N                |     2.72807  |     1.44363
  228 C                | 227 C                |     2.90237  |     1.53587
  229 O                | 228 C                |     2.29325  |     1.21353
  230 C                | 227 C                |     2.89041  |     1.52954
  231 C                | 230 C                |     2.88775  |     1.52813
  232 C                | 231 C                |     2.89067  |     1.52968
  233 C                | 232 C                |     2.87090  |     1.51922
  234 N                | 233 C                |     2.90015  |     1.53469
  235 H                | 228 C                |     2.10750  |     1.11524
  236 H                | 227 C                |     2.08912  |     1.10551
  237 H                | 230 C                |     2.08028  |     1.10083
  238 H                | 230 C                |     2.07788  |     1.09957
  239 H                | 231 C                |     2.08079  |     1.10111
  240 H                | 231 C                |     2.10047  |     1.11152
  241 H                | 232 C                |     2.07997  |     1.10067
  242 H                | 232 C                |     2.08788  |     1.10486
  243 H                | 233 C                |     2.07577  |     1.09845
  244 H                | 234 N                |     1.95566  |     1.03489
  245 H                | 234 N                |     1.94577  |     1.02966
  246 H                | 234 N                |     1.94469  |     1.02908
  247 H                | 196 N                |     1.97936  |     1.04743
  248 H                | 226 N                |     1.93846  |     1.02579
  249 H                | 233 C                |     2.07233  |     1.09663
  250 Fe               | 165 Fe               |     4.94783  |     2.61828
  250 Fe               | 166 Fe               |     4.89472  |     2.59017
  250 Fe               | 168 S                |     4.12484  |     2.18277
  250 Fe               | 174 S                |     4.19752  |     2.22123
  251 Fe               |  68 S                |     4.27111  |     2.26017
  251 Fe               | 165 Fe               |     4.91211  |     2.59938
  251 Fe               | 166 Fe               |     4.92077  |     2.60396
  251 Fe               | 167 S                |     4.14396  |     2.19289
  251 Fe               | 250 Fe               |     4.98457  |     2.63772
  252 S                | 166 Fe               |     4.11103  |     2.17546
  252 S                | 250 Fe               |     4.28271  |     2.26631
  252 S                | 251 Fe               |     4.25605  |     2.25220
  253 S                | 165 Fe               |     4.10742  |     2.17355
  253 S                | 250 Fe               |     4.31391  |     2.28283
  253 S                | 251 Fe               |     4.28200  |     2.26594
  255 O                | 254 O                |     2.36952  |     1.25390
 ------------------------------------------------------------------------------
                         number of included internuclear distances:        268
 ==============================================================================



 ==============================================================================
                                 internuclear angles
 ------------------------------------------------------------------------------
        center 1       |       center 2       |       center 3       |  degrees
 ------------------------------------------------------------------------------
    2 C                |   1 N                |   7 C                |   107.70
    2 C                |   1 N                |  27 H                |   108.92
    7 C                |   1 N                |  27 H                |   109.80
    1 N                |   2 C                |   3 C                |   108.31
    1 N                |   2 C                |   5 C                |   106.11
    1 N                |   2 C                |  25 H                |   111.88
    3 C                |   2 C                |   5 C                |   109.76
    3 C                |   2 C                |  25 H                |   109.16
    5 C                |   2 C                |  25 H                |   111.53
    2 C                |   3 C                |   4 O                |   125.73
    2 C                |   3 C                |  26 H                |   112.72
    4 O                |   3 C                |  26 H                |   121.55
    2 C                |   5 C                |   6 C                |   102.44
    2 C                |   5 C                |  21 H                |   112.29
    2 C                |   5 C                |  22 H                |   109.89
    6 C                |   5 C                |  21 H                |   114.46
    6 C                |   5 C                |  22 H                |   109.72
   21 H                |   5 C                |  22 H                |   107.94
    5 C                |   6 C                |   7 C                |   101.89
    5 C                |   6 C                |  19 H                |   109.41
    5 C                |   6 C                |  20 H                |   112.68
    7 C                |   6 C                |  19 H                |   109.94
    7 C                |   6 C                |  20 H                |   113.44
   19 H                |   6 C                |  20 H                |   109.26
    1 N                |   7 C                |   6 C                |   105.14
    1 N                |   7 C                |  23 H                |   109.98
    1 N                |   7 C                |  24 H                |   109.45
    6 C                |   7 C                |  23 H                |   113.75
    6 C                |   7 C                |  24 H                |   110.03
   23 H                |   7 C                |  24 H                |   108.42
    9 C                |   8 N                |  34 H                |   111.99
    9 C                |   8 N                |  35 H                |   111.58
   34 H                |   8 N                |  35 H                |   108.47
    8 N                |   9 C                |  10 C                |   105.68
    8 N                |   9 C                |  12 C                |   115.57
    8 N                |   9 C                |  33 H                |   108.97
   10 C                |   9 C                |  12 C                |   110.07
   10 C                |   9 C                |  33 H                |   106.48
   12 C                |   9 C                |  33 H                |   109.63
    9 C                |  10 C                |  11 O                |   124.20
    9 C                |  10 C                |  36 H                |   114.60
   11 O                |  10 C                |  36 H                |   121.17
    9 C                |  12 C                |  13 C                |   115.26
    9 C                |  12 C                |  37 H                |   108.12
    9 C                |  12 C                |  38 H                |   109.20
   13 C                |  12 C                |  37 H                |   110.48
   13 C                |  12 C                |  38 H                |   108.56
   37 H                |  12 C                |  38 H                |   104.70
   12 C                |  13 C                |  14 C                |   122.67
   12 C                |  13 C                |  15 C                |   119.30
   14 C                |  13 C                |  15 C                |   118.04
   13 C                |  14 C                |  16 C                |   121.02
   13 C                |  14 C                |  32 H                |   119.71
   16 C                |  14 C                |  32 H                |   119.26
   13 C                |  15 C                |  17 C                |   121.13
   13 C                |  15 C                |  28 H                |   119.04
   17 C                |  15 C                |  28 H                |   119.83
   14 C                |  16 C                |  18 C                |   120.22
   14 C                |  16 C                |  31 H                |   119.72
   18 C                |  16 C                |  31 H                |   120.06
   15 C                |  17 C                |  18 C                |   120.21
   15 C                |  17 C                |  29 H                |   119.32
   18 C                |  17 C                |  29 H                |   120.47
   16 C                |  18 C                |  17 C                |   119.37
   16 C                |  18 C                |  30 H                |   120.31
   17 C                |  18 C                |  30 H                |   120.32
   40 C                |  39 N                |  60 H                |   107.76
   40 C                |  39 N                |  61 H                |   110.19
   60 H                |  39 N                |  61 H                |   105.33
   39 N                |  40 C                |  41 C                |   114.09
   39 N                |  40 C                |  43 C                |   110.95
   39 N                |  40 C                |  59 H                |   109.84
   41 C                |  40 C                |  43 C                |   106.77
   41 C                |  40 C                |  59 H                |   107.27
   43 C                |  40 C                |  59 H                |   107.64
   40 C                |  41 C                |  42 O                |   122.98
   40 C                |  41 C                |  62 H                |   116.25
   42 O                |  41 C                |  62 H                |   120.68
   40 C                |  43 C                |  44 C                |   111.54
   40 C                |  43 C                |  57 H                |   107.97
   40 C                |  43 C                |  58 H                |   109.93
   44 C                |  43 C                |  57 H                |   110.01
   44 C                |  43 C                |  58 H                |   110.40
   57 H                |  43 C                |  58 H                |   106.85
   43 C                |  44 C                |  45 C                |   112.09
   43 C                |  44 C                |  55 H                |   108.36
   43 C                |  44 C                |  56 H                |   109.26
   45 C                |  44 C                |  55 H                |   110.53
   45 C                |  44 C                |  56 H                |   109.45
   55 H                |  44 C                |  56 H                |   107.02
   44 C                |  45 C                |  46 C                |   110.85
   44 C                |  45 C                |  53 H                |   109.86
   44 C                |  45 C                |  54 H                |   109.82
   46 C                |  45 C                |  53 H                |   110.01
   46 C                |  45 C                |  54 H                |   109.46
   53 H                |  45 C                |  54 H                |   106.75
   45 C                |  46 C                |  47 N                |   110.97
   45 C                |  46 C                |  51 H                |   111.99
   45 C                |  46 C                |  52 H                |   112.43
   47 N                |  46 C                |  51 H                |   106.04
   47 N                |  46 C                |  52 H                |   106.28
   51 H                |  46 C                |  52 H                |   108.77
   46 C                |  47 N                |  48 H                |   110.92
   46 C                |  47 N                |  49 H                |   111.83
   46 C                |  47 N                |  50 H                |   110.76
   48 H                |  47 N                |  49 H                |   107.69
   48 H                |  47 N                |  50 H                |   107.77
   49 H                |  47 N                |  50 H                |   107.70
   64 C                |  63 N                |  93 H                |   111.03
   64 C                |  63 N                |  94 H                |   109.67
   93 H                |  63 N                |  94 H                |   106.68
   63 N                |  64 C                |  65 C                |   109.70
   63 N                |  64 C                |  67 C                |   116.89
   63 N                |  64 C                |  95 H                |   108.16
   65 C                |  64 C                |  67 C                |   106.54
   65 C                |  64 C                |  95 H                |   106.48
   67 C                |  64 C                |  95 H                |   108.60
   64 C                |  65 C                |  66 O                |   124.33
   64 C                |  65 C                |  96 H                |   113.83
   66 O                |  65 C                |  96 H                |   121.83
   64 C                |  67 C                |  68 S                |   112.80
   64 C                |  67 C                |  91 H                |   111.68
   64 C                |  67 C                |  92 H                |   110.58
   68 S                |  67 C                |  91 H                |   105.00
   68 S                |  67 C                |  92 H                |   109.03
   91 H                |  67 C                |  92 H                |   107.47
   67 C                |  68 S                |  69 Fe               |   110.60
   67 C                |  68 S                | 251 Fe               |   105.27
   69 Fe               |  68 S                | 251 Fe               |   118.03
   68 S                |  69 Fe               |  70 Fe               |   137.91
   68 S                |  69 Fe               |  71 S                |    95.84
   68 S                |  69 Fe               |  72 S                |    93.65
   68 S                |  69 Fe               |  80 C                |    90.68
   68 S                |  69 Fe               |  81 C                |    91.37
   68 S                |  69 Fe               |  82 C                |   173.30
   69 Fe               |  71 S                |  70 Fe               |    65.90
   69 Fe               |  72 S                |  70 Fe               |    65.80
   70 Fe               |  69 Fe               |  80 C                |   118.18
   70 Fe               |  69 Fe               |  81 C                |   114.24
   69 Fe               |  82 C                |  70 Fe               |    80.50
   71 S                |  69 Fe               |  72 S                |    85.27
   71 S                |  69 Fe               |  80 C                |   173.37
   71 S                |  69 Fe               |  81 C                |    86.68
   71 S                |  69 Fe               |  82 C                |    88.93
   72 S                |  69 Fe               |  80 C                |    93.11
   72 S                |  69 Fe               |  81 C                |   170.91
   72 S                |  69 Fe               |  82 C                |    91.43
   80 C                |  69 Fe               |  81 C                |    94.41
   80 C                |  69 Fe               |  82 C                |    84.67
   81 C                |  69 Fe               |  82 C                |    84.19
   70 Fe               |  71 S                |  69 Fe               |    65.90
   70 Fe               |  72 S                |  69 Fe               |    65.80
   70 Fe               |  82 C                |  69 Fe               |    80.50
   69 Fe               |  70 Fe               |  83 C                |   111.87
   69 Fe               |  70 Fe               |  84 C                |   122.56
   71 S                |  70 Fe               |  72 S                |    86.57
   71 S                |  70 Fe               |  82 C                |    92.46
   71 S                |  70 Fe               |  83 C                |   166.07
   71 S                |  70 Fe               |  84 C                |    90.87
   72 S                |  70 Fe               |  82 C                |    92.38
   72 S                |  70 Fe               |  83 C                |    79.53
   72 S                |  70 Fe               |  84 C                |   177.20
   82 C                |  70 Fe               |  83 C                |    87.17
   82 C                |  70 Fe               |  84 C                |    88.85
   83 C                |  70 Fe               |  84 C                |   103.04
   69 Fe               |  71 S                |  70 Fe               |    65.90
   69 Fe               |  71 S                |  74 C                |   107.92
   70 Fe               |  71 S                |  74 C                |   112.14
   69 Fe               |  72 S                |  70 Fe               |    65.80
   69 Fe               |  72 S                |  73 C                |   109.15
   70 Fe               |  72 S                |  73 C                |   112.39
   72 S                |  73 C                |  85 N                |   117.40
   72 S                |  73 C                |  89 H                |   103.85
   72 S                |  73 C                |  90 H                |   105.63
   85 N                |  73 C                |  89 H                |   109.63
   85 N                |  73 C                |  90 H                |   110.47
   89 H                |  73 C                |  90 H                |   109.47
   71 S                |  74 C                |  85 N                |   118.90
   71 S                |  74 C                |  87 H                |   104.05
   71 S                |  74 C                |  88 H                |   104.52
   85 N                |  74 C                |  87 H                |   110.09
   85 N                |  74 C                |  88 H                |   110.02
   87 H                |  74 C                |  88 H                |   108.71
   69 Fe               |  80 C                |  75 O                |   179.49
   69 Fe               |  81 C                |  76 N                |   178.51
   69 Fe               |  82 C                |  70 Fe               |    80.50
   69 Fe               |  82 C                |  77 O                |   140.12
   70 Fe               |  82 C                |  77 O                |   139.31
   70 Fe               |  83 C                |  78 N                |   168.19
   70 Fe               |  84 C                |  79 O                |   177.24
   73 C                |  85 N                |  74 C                |   116.61
   73 C                |  85 N                |  86 H                |   111.99
   74 C                |  85 N                |  86 H                |   112.95
   98 C                |  97 N                | 137 H                |   112.54
   98 C                |  97 N                | 138 H                |   111.29
  137 H                |  97 N                | 138 H                |   110.24
   97 N                |  98 C                |  99 C                |   111.64
   97 N                |  98 C                | 101 C                |   112.45
   97 N                |  98 C                | 136 H                |   112.28
   99 C                |  98 C                | 101 C                |   108.37
   99 C                |  98 C                | 136 H                |   104.90
  101 C                |  98 C                | 136 H                |   106.78
   98 C                |  99 C                | 100 O                |   120.81
   98 C                |  99 C                | 103 N                |   113.54
  100 O                |  99 C                | 103 N                |   125.65
   98 C                | 101 C                | 102 S                |   109.89
   98 C                | 101 C                | 134 H                |   110.44
   98 C                | 101 C                | 135 H                |   109.10
  102 S                | 101 C                | 134 H                |   108.72
  102 S                | 101 C                | 135 H                |   109.72
  134 H                | 101 C                | 135 H                |   108.96
  101 C                | 102 S                | 133 H                |    94.96
   99 C                | 103 N                | 104 C                |   124.33
   99 C                | 103 N                | 139 H                |   113.10
  104 C                | 103 N                | 139 H                |   120.68
  103 N                | 104 C                | 105 C                |   110.68
  103 N                | 104 C                | 107 C                |   109.77
  103 N                | 104 C                | 140 H                |   108.72
  105 C                | 104 C                | 107 C                |   110.37
  105 C                | 104 C                | 140 H                |   108.40
  107 C                | 104 C                | 140 H                |   108.85
  104 C                | 105 C                | 106 O                |   123.51
  104 C                | 105 C                | 143 H                |   114.58
  106 O                | 105 C                | 143 H                |   121.91
  104 C                | 107 C                | 108 S                |   112.87
  104 C                | 107 C                | 141 H                |   109.40
  104 C                | 107 C                | 142 H                |   109.15
  108 S                | 107 C                | 141 H                |   110.48
  108 S                | 107 C                | 142 H                |   106.93
  141 H                | 107 C                | 142 H                |   107.86
  107 C                | 108 S                | 165 Fe               |   103.91
  110 C                | 109 N                | 157 H                |   108.76
  110 C                | 109 N                | 158 H                |   107.95
  157 H                | 109 N                | 158 H                |   105.75
  109 N                | 110 C                | 111 C                |   109.99
  109 N                | 110 C                | 155 H                |   108.66
  109 N                | 110 C                | 156 H                |   108.51
  111 C                | 110 C                | 155 H                |   108.21
  111 C                | 110 C                | 156 H                |   112.70
  155 H                | 110 C                | 156 H                |   108.68
  110 C                | 111 C                | 112 O                |   121.46
  110 C                | 111 C                | 113 N                |   115.27
  112 O                | 111 C                | 113 N                |   123.05
  111 C                | 113 N                | 114 C                |   124.17
  111 C                | 113 N                | 154 H                |   117.78
  114 C                | 113 N                | 154 H                |   118.01
  113 N                | 114 C                | 115 C                |   113.10
  113 N                | 114 C                | 117 C                |   106.75
  113 N                | 114 C                | 152 H                |   110.84
  115 C                | 114 C                | 117 C                |   108.81
  115 C                | 114 C                | 152 H                |   106.66
  117 C                | 114 C                | 152 H                |   110.70
  114 C                | 115 C                | 116 O                |   123.96
  114 C                | 115 C                | 153 H                |   113.78
  116 O                | 115 C                | 153 H                |   122.20
  114 C                | 117 C                | 118 C                |   115.46
  114 C                | 117 C                | 150 H                |   107.66
  114 C                | 117 C                | 151 H                |   107.04
  118 C                | 117 C                | 150 H                |   111.74
  118 C                | 117 C                | 151 H                |   107.79
  150 H                | 117 C                | 151 H                |   106.73
  117 C                | 118 C                | 119 C                |   124.48
  117 C                | 118 C                | 120 C                |   128.89
  119 C                | 118 C                | 120 C                |   106.60
  118 C                | 119 C                | 121 N                |   109.81
  118 C                | 119 C                | 149 H                |   129.29
  121 N                | 119 C                | 149 H                |   120.90
  118 C                | 120 C                | 122 C                |   107.13
  118 C                | 120 C                | 123 C                |   134.24
  122 C                | 120 C                | 123 C                |   118.61
  119 C                | 121 N                | 122 C                |   109.33
  119 C                | 121 N                | 144 H                |   125.31
  122 C                | 121 N                | 144 H                |   125.36
  120 C                | 122 C                | 121 N                |   107.13
  120 C                | 122 C                | 124 C                |   122.47
  121 N                | 122 C                | 124 C                |   130.39
  120 C                | 123 C                | 125 C                |   119.11
  120 C                | 123 C                | 148 H                |   120.59
  125 C                | 123 C                | 148 H                |   120.30
  122 C                | 124 C                | 126 C                |   117.41
  122 C                | 124 C                | 145 H                |   121.41
  126 C                | 124 C                | 145 H                |   121.17
  123 C                | 125 C                | 126 C                |   121.23
  123 C                | 125 C                | 147 H                |   119.59
  126 C                | 125 C                | 147 H                |   119.17
  124 C                | 126 C                | 125 C                |   121.17
  124 C                | 126 C                | 146 H                |   119.37
  125 C                | 126 C                | 146 H                |   119.46
  128 C                | 127 N                | 163 H                |   109.53
  128 C                | 127 N                | 164 H                |   110.05
  163 H                | 127 N                | 164 H                |   108.40
  127 N                | 128 C                | 129 C                |   111.68
  127 N                | 128 C                | 131 C                |   115.91
  127 N                | 128 C                | 161 H                |   110.01
  129 C                | 128 C                | 131 C                |   105.90
  129 C                | 128 C                | 161 H                |   106.34
  131 C                | 128 C                | 161 H                |   106.43
  128 C                | 129 C                | 130 O                |   124.57
  128 C                | 129 C                | 162 H                |   114.28
  130 O                | 129 C                | 162 H                |   121.10
  128 C                | 131 C                | 132 S                |   112.21
  128 C                | 131 C                | 159 H                |   110.06
  128 C                | 131 C                | 160 H                |   110.42
  132 S                | 131 C                | 159 H                |   109.90
  132 S                | 131 C                | 160 H                |   105.57
  159 H                | 131 C                | 160 H                |   108.54
  131 C                | 132 S                | 166 Fe               |   111.07
  108 S                | 165 Fe               | 166 Fe               |   138.17
  108 S                | 165 Fe               | 167 S                |   114.88
  108 S                | 165 Fe               | 168 S                |   105.27
  108 S                | 165 Fe               | 250 Fe               |   142.47
  108 S                | 165 Fe               | 251 Fe               |   152.34
  108 S                | 165 Fe               | 253 S                |   118.07
  165 Fe               | 167 S                | 166 Fe               |    71.16
  165 Fe               | 168 S                | 166 Fe               |    71.48
  165 Fe               | 250 Fe               | 166 Fe               |    60.77
  165 Fe               | 251 Fe               | 166 Fe               |    60.84
  166 Fe               | 165 Fe               | 253 S                |   103.29
  167 S                | 165 Fe               | 168 S                |   106.33
  167 S                | 165 Fe               | 250 Fe               |   101.41
  165 Fe               | 167 S                | 251 Fe               |    71.13
  167 S                | 165 Fe               | 253 S                |   105.98
  165 Fe               | 168 S                | 250 Fe               |    72.50
  168 S                | 165 Fe               | 251 Fe               |   102.22
  168 S                | 165 Fe               | 253 S                |   105.33
  250 Fe               | 165 Fe               | 251 Fe               |    60.73
  165 Fe               | 253 S                | 250 Fe               |    71.92
  165 Fe               | 253 S                | 251 Fe               |    71.64
  132 S                | 166 Fe               | 165 Fe               |   142.05
  132 S                | 166 Fe               | 167 S                |   111.53
  132 S                | 166 Fe               | 168 S                |   112.38
  132 S                | 166 Fe               | 250 Fe               |   145.51
  132 S                | 166 Fe               | 251 Fe               |   146.01
  132 S                | 166 Fe               | 252 S                |   114.55
  166 Fe               | 167 S                | 165 Fe               |    71.16
  166 Fe               | 168 S                | 165 Fe               |    71.48
  166 Fe               | 250 Fe               | 165 Fe               |    60.77
  166 Fe               | 251 Fe               | 165 Fe               |    60.84
  165 Fe               | 166 Fe               | 252 S                |   103.39
  167 S                | 166 Fe               | 168 S                |   106.34
  167 S                | 166 Fe               | 250 Fe               |   102.88
  166 Fe               | 167 S                | 251 Fe               |    71.69
  167 S                | 166 Fe               | 252 S                |   105.03
  166 Fe               | 168 S                | 250 Fe               |    71.19
  168 S                | 166 Fe               | 251 Fe               |   101.48
  168 S                | 166 Fe               | 252 S                |   106.37
  250 Fe               | 166 Fe               | 251 Fe               |    61.04
  166 Fe               | 252 S                | 250 Fe               |    71.31
  166 Fe               | 252 S                | 251 Fe               |    72.02
  165 Fe               | 167 S                | 166 Fe               |    71.16
  165 Fe               | 167 S                | 251 Fe               |    71.13
  166 Fe               | 167 S                | 251 Fe               |    71.69
  165 Fe               | 168 S                | 166 Fe               |    71.48
  165 Fe               | 168 S                | 250 Fe               |    72.50
  166 Fe               | 168 S                | 250 Fe               |    71.19
  170 C                | 169 N                | 197 H                |   109.50
  170 C                | 169 N                | 198 H                |   108.34
  197 H                | 169 N                | 198 H                |   107.36
  169 N                | 170 C                | 171 C                |   107.76
  169 N                | 170 C                | 173 C                |   113.75
  169 N                | 170 C                | 201 H                |   108.77
  171 C                | 170 C                | 173 C                |   107.74
  171 C                | 170 C                | 201 H                |   110.21
  173 C                | 170 C                | 201 H                |   108.60
  170 C                | 171 C                | 172 O                |   121.71
  170 C                | 171 C                | 175 N                |   116.38
  172 O                | 171 C                | 175 N                |   121.89
  170 C                | 173 C                | 174 S                |   112.49
  170 C                | 173 C                | 199 H                |   109.66
  170 C                | 173 C                | 200 H                |   108.88
  174 S                | 173 C                | 199 H                |   108.62
  174 S                | 173 C                | 200 H                |   108.71
  199 H                | 173 C                | 200 H                |   108.40
  173 C                | 174 S                | 250 Fe               |   108.12
  171 C                | 175 N                | 176 C                |   120.71
  171 C                | 175 N                | 202 H                |   120.19
  176 C                | 175 N                | 202 H                |   118.37
  175 N                | 176 C                | 177 C                |   113.96
  175 N                | 176 C                | 179 C                |   109.71
  175 N                | 176 C                | 203 H                |   107.68
  177 C                | 176 C                | 179 C                |   111.04
  177 C                | 176 C                | 203 H                |   105.02
  179 C                | 176 C                | 203 H                |   109.19
  176 C                | 177 C                | 178 O                |   119.48
  176 C                | 177 C                | 182 N                |   115.83
  178 O                | 177 C                | 182 N                |   124.58
  176 C                | 179 C                | 180 O                |   105.56
  176 C                | 179 C                | 181 C                |   111.62
  176 C                | 179 C                | 204 H                |   107.54
  180 O                | 179 C                | 181 C                |   111.80
  180 O                | 179 C                | 204 H                |   110.08
  181 C                | 179 C                | 204 H                |   110.08
  179 C                | 180 O                | 208 H                |   108.90
  179 C                | 181 C                | 205 H                |   110.74
  179 C                | 181 C                | 206 H                |   110.81
  179 C                | 181 C                | 207 H                |   110.51
  205 H                | 181 C                | 206 H                |   108.54
  205 H                | 181 C                | 207 H                |   108.59
  206 H                | 181 C                | 207 H                |   107.55
  177 C                | 182 N                | 183 C                |   123.17
  177 C                | 182 N                | 209 H                |   118.24
  183 C                | 182 N                | 209 H                |   117.59
  182 N                | 183 C                | 184 C                |   111.96
  182 N                | 183 C                | 186 C                |   109.32
  182 N                | 183 C                | 210 H                |   109.25
  184 C                | 183 C                | 186 C                |   112.74
  184 C                | 183 C                | 210 H                |   105.68
  186 C                | 183 C                | 210 H                |   107.71
  183 C                | 184 C                | 185 O                |   122.51
  183 C                | 184 C                | 188 N                |   114.50
  185 O                | 184 C                | 188 N                |   122.96
  183 C                | 186 C                | 187 O                |   107.54
  183 C                | 186 C                | 211 H                |   107.51
  183 C                | 186 C                | 212 H                |   109.91
  187 O                | 186 C                | 211 H                |   112.45
  187 O                | 186 C                | 212 H                |   112.62
  211 H                | 186 C                | 212 H                |   106.71
  186 C                | 187 O                | 213 H                |   110.09
  184 C                | 188 N                | 189 C                |   123.08
  184 C                | 188 N                | 215 H                |   118.20
  189 C                | 188 N                | 215 H                |   117.78
  188 N                | 189 C                | 190 C                |   113.72
  188 N                | 189 C                | 192 C                |   110.15
  188 N                | 189 C                | 214 H                |   110.66
  190 C                | 189 C                | 192 C                |   107.23
  190 C                | 189 C                | 214 H                |   104.53
  192 C                | 189 C                | 214 H                |   110.37
  189 C                | 190 C                | 191 O                |   121.21
  189 C                | 190 C                | 226 N                |   115.96
  191 O                | 190 C                | 226 N                |   122.61
  189 C                | 192 C                | 193 C                |   114.68
  189 C                | 192 C                | 216 H                |   107.80
  189 C                | 192 C                | 217 H                |   107.30
  193 C                | 192 C                | 216 H                |   109.88
  193 C                | 192 C                | 217 H                |   109.64
  216 H                | 192 C                | 217 H                |   107.25
  192 C                | 193 C                | 194 C                |   113.78
  192 C                | 193 C                | 218 H                |   108.97
  192 C                | 193 C                | 219 H                |   109.43
  194 C                | 193 C                | 218 H                |   109.50
  194 C                | 193 C                | 219 H                |   109.51
  218 H                | 193 C                | 219 H                |   105.31
  193 C                | 194 C                | 195 C                |   111.25
  193 C                | 194 C                | 220 H                |   110.92
  193 C                | 194 C                | 221 H                |   109.81
  195 C                | 194 C                | 220 H                |   108.96
  195 C                | 194 C                | 221 H                |   109.29
  220 H                | 194 C                | 221 H                |   106.48
  194 C                | 195 C                | 196 N                |   110.58
  194 C                | 195 C                | 222 H                |   111.30
  194 C                | 195 C                | 223 H                |   111.89
  196 N                | 195 C                | 222 H                |   109.15
  196 N                | 195 C                | 223 H                |   106.23
  222 H                | 195 C                | 223 H                |   107.50
  195 C                | 196 N                | 224 H                |   109.84
  195 C                | 196 N                | 225 H                |   110.40
  195 C                | 196 N                | 247 H                |   113.75
  224 H                | 196 N                | 225 H                |   109.78
  224 H                | 196 N                | 247 H                |   104.21
  225 H                | 196 N                | 247 H                |   108.66
  190 C                | 226 N                | 227 C                |   119.13
  190 C                | 226 N                | 248 H                |   119.68
  227 C                | 226 N                | 248 H                |   117.91
  226 N                | 227 C                | 228 C                |   112.12
  226 N                | 227 C                | 230 C                |   110.11
  226 N                | 227 C                | 236 H                |   108.28
  228 C                | 227 C                | 230 C                |   111.53
  228 C                | 227 C                | 236 H                |   104.72
  230 C                | 227 C                | 236 H                |   109.89
  227 C                | 228 C                | 229 O                |   122.19
  227 C                | 228 C                | 235 H                |   114.92
  229 O                | 228 C                | 235 H                |   122.88
  227 C                | 230 C                | 231 C                |   110.85
  227 C                | 230 C                | 237 H                |   109.30
  227 C                | 230 C                | 238 H                |   108.34
  231 C                | 230 C                | 237 H                |   108.89
  231 C                | 230 C                | 238 H                |   111.28
  237 H                | 230 C                | 238 H                |   108.12
  230 C                | 231 C                | 232 C                |   112.94
  230 C                | 231 C                | 239 H                |   109.48
  230 C                | 231 C                | 240 H                |   107.09
  232 C                | 231 C                | 239 H                |   108.91
  232 C                | 231 C                | 240 H                |   111.79
  239 H                | 231 C                | 240 H                |   106.40
  231 C                | 232 C                | 233 C                |   112.75
  231 C                | 232 C                | 241 H                |   108.67
  231 C                | 232 C                | 242 H                |   111.50
  233 C                | 232 C                | 241 H                |   107.43
  233 C                | 232 C                | 242 H                |   110.01
  241 H                | 232 C                | 242 H                |   106.17
  232 C                | 233 C                | 234 N                |   109.14
  232 C                | 233 C                | 243 H                |   111.76
  232 C                | 233 C                | 249 H                |   113.82
  234 N                | 233 C                | 243 H                |   105.93
  234 N                | 233 C                | 249 H                |   106.18
  243 H                | 233 C                | 249 H                |   109.56
  233 C                | 234 N                | 244 H                |   108.00
  233 C                | 234 N                | 245 H                |   110.88
  233 C                | 234 N                | 246 H                |   112.54
  244 H                | 234 N                | 245 H                |   107.66
  244 H                | 234 N                | 246 H                |   108.81
  245 H                | 234 N                | 246 H                |   108.81
  165 Fe               | 250 Fe               | 166 Fe               |    60.77
  250 Fe               | 168 S                | 165 Fe               |    72.50
  165 Fe               | 250 Fe               | 174 S                |   157.03
  250 Fe               | 165 Fe               | 251 Fe               |    60.73
  165 Fe               | 250 Fe               | 252 S                |   101.36
  250 Fe               | 253 S                | 165 Fe               |    71.92
  250 Fe               | 168 S                | 166 Fe               |    71.19
  166 Fe               | 250 Fe               | 174 S                |   134.36
  250 Fe               | 166 Fe               | 251 Fe               |    61.04
  250 Fe               | 252 S                | 166 Fe               |    71.31
  166 Fe               | 250 Fe               | 253 S                |   101.61
  168 S                | 250 Fe               | 174 S                |   114.97
  168 S                | 250 Fe               | 251 Fe               |   102.75
  168 S                | 250 Fe               | 252 S                |   106.11
  168 S                | 250 Fe               | 253 S                |   103.73
  174 S                | 250 Fe               | 251 Fe               |   140.22
  174 S                | 250 Fe               | 252 S                |   101.40
  174 S                | 250 Fe               | 253 S                |   123.03
  250 Fe               | 252 S                | 251 Fe               |    71.43
  250 Fe               | 253 S                | 251 Fe               |    70.88
  252 S                | 250 Fe               | 253 S                |   106.22
   68 S                | 251 Fe               | 165 Fe               |   146.24
   68 S                | 251 Fe               | 166 Fe               |   146.10
   68 S                | 251 Fe               | 167 S                |   115.40
   68 S                | 251 Fe               | 250 Fe               |   141.49
   68 S                | 251 Fe               | 252 S                |   111.33
   68 S                | 251 Fe               | 253 S                |   112.09
  165 Fe               | 251 Fe               | 166 Fe               |    60.84
  251 Fe               | 167 S                | 165 Fe               |    71.13
  251 Fe               | 165 Fe               | 250 Fe               |    60.73
  165 Fe               | 251 Fe               | 252 S                |   102.33
  251 Fe               | 253 S                | 165 Fe               |    71.64
  251 Fe               | 167 S                | 166 Fe               |    71.69
  251 Fe               | 166 Fe               | 250 Fe               |    61.04
  251 Fe               | 252 S                | 166 Fe               |    72.02
  166 Fe               | 251 Fe               | 253 S                |   101.66
  167 S                | 251 Fe               | 250 Fe               |   103.09
  167 S                | 251 Fe               | 252 S                |   104.49
  167 S                | 251 Fe               | 253 S                |   105.63
  251 Fe               | 252 S                | 250 Fe               |    71.43
  251 Fe               | 253 S                | 250 Fe               |    70.88
  252 S                | 251 Fe               | 253 S                |   107.28
  166 Fe               | 252 S                | 250 Fe               |    71.31
  166 Fe               | 252 S                | 251 Fe               |    72.02
  250 Fe               | 252 S                | 251 Fe               |    71.43
  165 Fe               | 253 S                | 250 Fe               |    71.92
  165 Fe               | 253 S                | 251 Fe               |    71.64
  250 Fe               | 253 S                | 251 Fe               |    70.88
 ------------------------------------------------------------------------------
                            number of included internuclear angles:        550
 ==============================================================================





 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
                                 -----------------


                                       trial


                      Basis "ao basis" -> "ao basis" (spherical)
                      -----
  N (Nitrogen)
  ------------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  1.97308006E+04  0.000219
  1 S  2.95789587E+03  0.001696
  1 S  6.73221336E+02  0.008795
  1 S  1.90682495E+02  0.035359
  1 S  6.22954419E+01  0.110958
  1 S  2.26541612E+01  0.249830

  2 S  8.97914774E+00  0.406239
  2 S  3.68630024E+00  0.243382

  3 S  8.46600768E-01  1.000000

  4 S  3.36471338E-01  1.000000

  5 S  1.36476537E-01  1.000000

  6 P  4.92003805E+01  0.005555
  6 P  1.13467905E+01  0.038052
  6 P  3.42739724E+00  0.149537
  6 P  1.17855251E+00  0.349493

  7 P  4.16422050E-01  1.000000

  8 P  1.42608260E-01  1.000000

  9 D  1.65400000E+00  1.000000

 10 D  4.69000000E-01  1.000000

 11 F  1.09300000E+00  1.000000

  C (Carbon)
  ----------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  1.35753497E+04  0.000222
  1 S  2.03523337E+03  0.001723
  1 S  4.63225624E+02  0.008926
  1 S  1.31200196E+02  0.035728
  1 S  4.28530159E+01  0.110763
  1 S  1.55841858E+01  0.242956

  2 S  6.20671385E+00  0.414403
  2 S  2.57648965E+00  0.237450

  3 S  5.76963394E-01  1.000000

  4 S  2.29728314E-01  1.000000

  5 S  9.51644400E-02  1.000000

  6 P  3.46972322E+01  0.005333
  6 P  7.95826228E+00  0.035864
  6 P  2.37808269E+00  0.142159
  6 P  8.14332082E-01  0.342705

  7 P  2.88875473E-01  1.000000

  8 P  1.00568237E-01  1.000000

  9 D  1.09700000E+00  1.000000

 10 D  3.18000000E-01  1.000000

 11 F  7.61000000E-01  1.000000

  O (Oxygen)
  ----------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  2.70323826E+04  0.000217
  1 S  4.05238714E+03  0.001684
  1 S  9.22327227E+02  0.008740
  1 S  2.61240710E+02  0.035240
  1 S  8.53546414E+01  0.111535
  1 S  3.10350352E+01  0.255890

  2 S  1.22608607E+01  0.397687
  2 S  4.99870760E+00  0.246278

  3 S  1.17031082E+00  1.000000

  4 S  4.64747410E-01  1.000000

  5 S  1.85045364E-01  1.000000

  6 P  6.32749548E+01  0.006069
  6 P  1.46270494E+01  0.041913
  6 P  4.45012235E+00  0.161538
  6 P  1.52757996E+00  0.357070

  7 P  5.29351179E-01  1.000000

  8 P  1.74784213E-01  1.000000

  9 D  2.31400000E+00  1.000000

 10 D  6.45000000E-01  1.000000

 11 F  1.42800000E+00  1.000000

  H (Hydrogen)
  ------------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  3.40613410E+01  0.006025
  1 S  5.12357460E+00  0.045021
  1 S  1.16466260E+00  0.201897

  2 S  3.27230410E-01  1.000000

  3 S  1.03072410E-01  1.000000

  4 P  8.00000000E-01  1.000000

  S (Sulphur)
  -----------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  6.07009281E+04  0.000547
  1 S  9.10261069E+03  0.004230
  1 S  2.07141660E+03  0.021748
  1 S  5.86024768E+02  0.085100
  1 S  1.90553950E+02  0.247991
  1 S  6.76303843E+01  0.467036
  1 S  2.51273069E+01  0.364346

  2 S  1.12574630E+02  0.021670
  2 S  3.47955542E+01  0.093602
  2 S  6.51155562E+00 -0.260680

  3 S  3.23990323E+00  1.284209
  3 S  1.54771609E+00  0.660364

  4 S  4.05410301E-01  1.000000

  5 S  1.45506511E-01  1.000000

  6 P  5.64367160E+02  0.002480
  6 P  1.33426244E+02  0.019678
  6 P  4.24682712E+01  0.089980
  6 P  1.56165276E+01  0.257059
  6 P  6.10939885E+00  0.435152

  7 P  2.44041602E+00  1.000000

  8 P  8.38822013E-01  1.000000

  9 P  3.12887469E-01  1.000000

 10 P  1.07701090E-01  1.000000

 11 D  3.75600000E+00  0.200000
 11 D  8.12000000E-01  1.000000

 12 D  2.73000000E-01  1.000000

 13 F  5.57000000E-01  1.000000

  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
 ---------------- ------------------------------  ------  ---------------------
 N                         Def2-TZVP                11       31   5s3p2d1f
 C                         Def2-TZVP                11       31   5s3p2d1f
 O                         Def2-TZVP                11       31   5s3p2d1f
 H                         Def2-TZVP                 4        6   3s1p
 S                         Def2-TZVP                13       37   5s5p2d1f
 Fe                        Def2-TZVP                15       45   6s4p4d1f


                      Basis "cd basis" -> "cd basis" (spherical)
                      -----
  N (Nitrogen)
  ------------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  7.91076935E+02  0.415675
  1 S  2.29450184E+02  1.147507
  1 S  7.28869600E+01  3.019358

  2 S  2.51815960E+01  1.000000

  3 S  9.37169700E+00  1.000000

  4 S  3.71065500E+00  1.000000

  5 S  1.53946300E+00  1.000000

  6 S  6.57553000E-01  1.000000

  7 S  2.83654000E-01  1.000000

  8 P  4.70739194E-01  1.000000

  9 P  1.12977407E+00  1.000000

 10 P  2.83008403E+00  1.000000

 11 D  5.83298650E+00  1.000000

 12 D  1.73268650E+00  1.000000

 13 D  5.45242500E-01  1.000000

 14 F  1.82648000E+00  1.000000

  C (Carbon)
  ----------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  5.91553927E+02  0.315820
  1 S  1.72117940E+02  0.875039
  1 S  5.47992590E+01  2.307605

  2 S  1.89590940E+01  1.000000

  3 S  7.05993000E+00  1.000000

  4 S  2.79484900E+00  1.000000

  5 S  1.15863400E+00  1.000000

  6 S  4.94324000E-01  1.000000

  7 S  2.12969000E-01  1.000000

  8 P  3.27847358E-01  1.000000

  9 P  7.86833659E-01  1.000000

 10 P  1.97101832E+00  1.000000

 11 D  4.01330100E+00  1.000000

 12 D  1.24750500E+00  1.000000

 13 D  4.08148000E-01  1.000000

 14 F  9.00000000E-01  1.000000

  O (Oxygen)
  ----------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  9.57843253E+02  0.562496
  1 S  2.81967425E+02  1.491090
  1 S  9.01998320E+01  3.865477

  2 S  3.11382990E+01  1.000000

  3 S  1.14937320E+01  1.000000

  4 S  4.48404900E+00  1.000000

  5 S  1.82350400E+00  1.000000

  6 S  7.60903000E-01  1.000000

  7 S  3.20292000E-01  1.000000

  8 P  6.14708863E-01  1.000000

  9 P  1.47530127E+00  1.000000

 10 P  3.69562968E+00  1.000000

 11 D  7.65267200E+00  1.000000

 12 D  2.21786800E+00  1.000000

 13 D  6.82337000E-01  1.000000

 14 F  2.19178082E+00  1.000000

  H (Hydrogen)
  ------------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  9.30813000E+00  0.034466
  1 S  2.30671800E+00  0.122534

  2 S  7.52012000E-01  1.000000

  3 S  2.73978000E-01  1.000000

  4 P  2.03270400E+00  1.000000

  5 P  7.90252000E-01  1.000000

  6 D  2.01954800E+00  1.000000

  S (Sulphur)
  -----------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  3.61293769E+03  1.812849
  1 S  1.05965142E+03  4.848051
  1 S  3.39294845E+02 12.116657
  1 S  1.18353236E+02  9.703995
  1 S  4.48197300E+01 -1.163965
  1 S  1.83337610E+01  2.396814
  1 S  8.04530900E+00  6.538239
  1 S  3.75400800E+00  1.554187

  2 S  1.84237700E+00  1.000000

  3 S  9.38931000E-01  1.000000

  4 S  4.89798000E-01  1.000000

  5 S  2.57531000E-01  1.000000

  6 P  4.17418710E+01 -0.033273
  6 P  1.41566423E+01  0.088869
  6 P  5.22660844E+00 -0.075237
  6 P  2.06003711E+00  0.071588

  7 P  8.46259376E-01  1.000000

  8 P  3.52608073E-01  1.000000

  9 D  2.87156260E+01  0.043105
  9 D  8.62660000E+00  0.003700
  9 D  2.85055000E+00 -0.026035
  9 D  1.00201100E+00  0.072264

 10 D  3.59873000E-01  1.000000

 11 F  1.00456621E+00  1.000000

 12 G  1.10000000E+00  1.000000

  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
 ---------------- ------------------------------  ------  ---------------------
 N                  Ahlrichs Coulomb Fitting        14       38   7s3p3d1f
 C                  Ahlrichs Coulomb Fitting        14       38   7s3p3d1f
 O                  Ahlrichs Coulomb Fitting        14       38   7s3p3d1f
 H                  Ahlrichs Coulomb Fitting         6       14   3s2p1d
 S                  Ahlrichs Coulomb Fitting        12       40   5s3p2d1f1g
 Fe                 Ahlrichs Coulomb Fitting        17       67   6s4p2d3f2g


  Caching 1-el integrals 

            General Information
            -------------------
          SCF calculation type: DFT
          Wavefunction type:  spin polarized.
          No. of atoms     :   255
          No. of electrons :  1213
           Alpha electrons :   606
            Beta electrons :   607
          Charge           :     0
          Spin multiplicity:    -2
          Use of symmetry is: off; symmetry adaption is: off
          Maximum number of iterations:   3
          This is a Direct SCF calculation.
          AO basis - number of functions:  5005
                     number of shells:  1997
          A Charge density fitting basis will be used.
          CD basis - number of functions:  6958
                     number of shells:  2590
          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.
          ---              ---------- --------- --------- ---------
          N                   0.65       49          23.0       434
          C                   0.70       49          25.0       434
          O                   0.60       49          22.0       434
          H                   0.35       45          23.0       434
          S                   1.00       88          24.0       590
          Fe                  1.40      112          20.0       590
          Grid pruning is: on 
          Number of quadrature shells: 12814
          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(70%)  Levelshifting(0.8)       DIIS
                  --------------- ------------------- ---------------
          dE  on:    start            ASAP                start   
          dE off:   70 iters         70 iters             3 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


Program received signal SIGABRT: Process abort signal.

Backtrace for this error:
CqGetEvent failed in Wait; err 11
#0  0x32182CD in _gfortrani_show_backtrace at backtrace.c:260
#1  0x32017C6 in _gfortrani_backtrace_handler at compile_options.c:129
#2  0x333A8DF in system
#3  0x333A88B in raise at pt-raise.c:42
#4  0x334F940 in abort at abort.c:92
#5  0x31FE337 in onesided_wait
#6  0x2A4C27C in PARMCI_Wait
#7  0x294F4B1 in ngai_get_common
#8  0x29529BC in pnga_get
#9  0x289239A in ga_get_
#10  0x29EF871 in ga_to_sl_
#11  0x29F17CC in ga_llt_f_
#12  0x29F2791 in ga_cholesky_
#13  0x5D0A80 in dft_main0d_ at dft_main0d.F:359
#14  0x5C5CDD in nwdft_ at nwdft.F:342
#15  0x5C5FE2 in dft_energy_ at nwdft.F:18
#16  0x415407 in task_energy_doit_ at task_energy.F:268
#17  0x416D56 in task_energy_ at task_energy.F:111
#18  0x409623 in task_ at task.F:356
#19  0x4022A0 in nwchem at nwchem.F:263
_pmiu_daemon(SIGCHLD): [NID 01646] [c13-1c1s7n2] [Mon Sep 30 08:05:40 2013] PE RANK 51 exit signal Aborted
[NID 01646] 2013-09-30 08:05:40 Apid 5891462: initiated application termination
Application 5891462 exit codes: 134
Application 5891462 exit signals: Killed
Application 5891462 resources: utime ~93s, stime ~63s









Chris.

Forum Vet
Threads 8
Posts 1384
Chris
What about smaller tests? Do they run OK?

Clicked A Few Times
Threads 1
Posts 5
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

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Posts 5
It looks like the CqGetEvent failed in Wait; err 11 error is likely due to a problem in Cray's onesided library (1.5.0). Building with a ARMCI_NETWORK=MPI-TS is a workaround.


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