70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.054896466076
  N      -3.058031     -3.540972      1.980329
  C      -3.053206     -4.156717      0.661078
  C      -2.548582     -5.578624      0.884528
  N      -3.346480     -6.116489      2.011967
  C      -4.353665     -7.060954      1.490834
  C      -5.472921     -7.138085      2.514549
  N      -5.779898     -5.750741      2.818368
  Mo     -4.352782     -4.343813      3.200587
  N      -2.876314     -4.931319      4.364055
  C      -1.811247     -5.801244      3.879376
  C      -2.468992     -6.825930      2.967843
  H      -1.313191     -6.315656      4.708163
  H      -1.061640     -5.207407      3.334636
  H      -3.075296     -7.494736      3.585505
  H      -1.722795     -7.425110      2.434915
  H      -6.340308     -7.649796      2.084440
  H      -5.163665     -7.681966      3.418845
  H      -4.768519     -6.657742      0.561268
  H      -3.906132     -8.040689      1.292477
  H      -2.445258     -3.600882     -0.056752
  H      -4.085548     -4.168270      0.280371
  H      -1.490709     -5.548877      1.156917
  H      -2.658398     -6.197407     -0.009319
  C      -2.066701     -2.624378      2.243187
  C      -0.832695     -2.620448      1.568380
  C       0.152471     -1.707193      1.872296
  C      -0.046292     -0.749240      2.863779
  C      -1.247717     -0.700987      3.530340
  C      -2.272295     -1.611084      3.230247
  C      -3.556973     -1.550723      3.874982
  O      -4.238920     -2.632340      4.003828
  C      -4.173838     -0.353705      4.335772
  F      -5.363574     -0.604678      4.954619
  S      -3.735903      1.211282      4.120912
  C      -7.070255     -5.493593      3.189647
  C      -7.858914     -6.466126      3.834417
  C      -9.140916     -6.192344      4.247264
  C      -9.712876     -4.942588      4.011085
  C      -8.993979     -3.980539      3.343080
  C      -7.684806     -4.230078      2.905005
  C      -6.929821     -3.297353      2.104947
  O      -5.658576     -3.395497      2.093997
  C      -7.484308     -2.283536      1.254873
  F      -8.826704     -2.210740      1.145778
  S      -6.556795     -1.240751      0.391476
  C      -2.599086     -4.251363      5.529889
  C      -1.279421     -3.988031      5.937279
  C      -1.007707     -3.222415      7.048395
  C      -2.044066     -2.697478      7.817546
  C      -3.346538     -2.978180      7.483220
  C      -3.661276     -3.772288      6.367735
  C      -5.015386     -4.181492      6.085149
  O      -5.335986     -4.587677      4.908901
  C      -6.055083     -4.256897      7.064301
  F      -7.248713     -4.582763      6.496908
  S      -6.016474     -4.097251      8.697543
  H      -0.618316     -3.364986      0.819089
  H       1.095505     -1.753117      1.349715
  H       0.739438     -0.057612      3.119598
  H      -1.394800      0.009911      4.327469
  H      -7.427335     -7.423141      4.079707
  H      -9.700868     -6.945603      4.779667
  H     -10.711039     -4.727739      4.357310
  H      -9.434258     -3.011236      3.175226
  H      -0.452071     -4.329548      5.338238
  H       0.016784     -3.004049      7.305478
  H      -1.829146     -2.068722      8.666092
  H      -4.150552     -2.561821      8.066407
  N      -4.497078     -4.739677      1.112677
  H      -4.566109     -4.929060      0.113812
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.128677493877
  N      -3.041416     -3.526168      1.971497
  C      -3.029330     -4.144981      0.647518
  C      -2.515012     -5.588253      0.880974
  N      -3.326495     -6.140464      2.009081
  C      -4.337395     -7.099761      1.491769
  C      -5.464824     -7.155597      2.512213
  N      -5.794961     -5.759218      2.811144
  Mo     -4.362536     -4.341122      3.191352
  N      -2.871307     -4.939455      4.356782
  C      -1.801713     -5.811130      3.877154
  C      -2.448794     -6.845090      2.972575
  H      -1.305418     -6.319797      4.711908
  H      -1.049996     -5.218045      3.331756
  H      -3.056730     -7.514654      3.589962
  H      -1.695009     -7.445313      2.447607
  H      -6.329048     -7.677215      2.084865
  H      -5.153678     -7.687519      3.425188
  H      -4.752730     -6.717198      0.558770
  H      -3.884444     -8.082483      1.307547
  H      -2.413361     -3.583630     -0.067067
  H      -4.095312     -4.136448      0.229036
  H      -1.457722     -5.555711      1.168206
  H      -2.611023     -6.207431     -0.017253
  C      -2.046541     -2.610440      2.246631
  C      -0.806381     -2.615073      1.578573
  C       0.183652     -1.703085      1.888388
  C      -0.020718     -0.741100      2.879516
  C      -1.231808     -0.687169      3.538023
  C      -2.260797     -1.594668      3.231761
  C      -3.554059     -1.529267      3.867788
  O      -4.243854     -2.615982      3.995493
  C      -4.179083     -0.328513      4.328266
  F      -5.372277     -0.588317      4.940125
  S      -3.743656      1.237872      4.120539
  C      -7.092060     -5.497354      3.185272
  C      -7.878469     -6.473731      3.830616
  C      -9.163830     -6.201936      4.249337
  C      -9.738669     -4.949112      4.019393
  C      -9.019894     -3.980933      3.351295
  C      -7.708787     -4.226289      2.906269
  C      -6.960765     -3.275841      2.109573
  O      -5.687963     -3.366798      2.084606
  C      -7.529308     -2.249500      1.268162
  F      -8.874608     -2.197512      1.180447
  S      -6.627572     -1.188049      0.402314
  C      -2.596319     -4.255671      5.528139
  C      -1.273043     -3.997669      5.933463
  C      -0.994802     -3.229018      7.046179
  C      -2.029729     -2.696425      7.817062
  C      -3.338010     -2.972584      7.483291
  C      -3.660275     -3.769384      6.367873
  C      -5.021889     -4.173335      6.086659
  O      -5.350490     -4.581084      4.907709
  C      -6.071156     -4.247064      7.070488
  F      -7.262931     -4.565108      6.493805
  S      -6.038388     -4.090797      8.701753
  H      -0.590557     -3.366140      0.829120
  H       1.133945     -1.754010      1.370938
  H       0.768685     -0.049271      3.141921
  H      -1.383506      0.028078      4.334517
  H      -7.442999     -7.434626      4.071613
  H      -9.723330     -6.960916      4.782557
  H     -10.739622     -4.735317      4.371086
  H      -9.462725     -3.007958      3.189177
  H      -0.446125     -4.346268      5.330443
  H       0.035406     -3.014441      7.301776
  H      -1.810035     -2.064236      8.667309
  H      -4.141230     -2.549431      8.068383
  N      -4.521475     -4.731861      1.070159
  H      -4.677245     -4.988286      0.071853
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.181828223414
  N      -3.022921     -3.513279      1.960847
  C      -3.004469     -4.137751      0.639367
  C      -2.482325     -5.597520      0.882813
  N      -3.305397     -6.162928      2.006632
  C      -4.319082     -7.134094      1.494416
  C      -5.456895     -7.168895      2.508488
  N      -5.812739     -5.767587      2.801107
  Mo     -4.374337     -4.337563      3.180767
  N      -2.865066     -4.948572      4.349453
  C      -1.791395     -5.820146      3.875319
  C      -2.428498     -6.861902      2.977302
  H      -1.297082     -6.322502      4.716413
  H      -1.037138     -5.228399      3.329628
  H      -3.039026     -7.532211      3.593301
  H      -1.667267     -7.463114      2.460503
  H      -6.317500     -7.700419      2.083234
  H      -5.145437     -7.687818      3.430563
  H      -4.731843     -6.771606      0.555805
  H      -3.860977     -8.119194      1.326415
  H      -2.382991     -3.570757     -0.071692
  H      -4.103413     -4.105891      0.176802
  H      -1.427643     -5.562168      1.186602
  H      -2.563591     -6.216075     -0.019527
  C      -2.024967     -2.600932      2.248258
  C      -0.778605     -2.617527      1.588258
  C       0.216773     -1.707899      1.903742
  C       0.006696     -0.740748      2.892916
  C      -1.213785     -0.678656      3.541895
  C      -2.248100     -1.581802      3.230326
  C      -3.547505     -1.507073      3.858676
  O      -4.248752     -2.595029      3.988069
  C      -4.175672     -0.300594      4.318782
  F      -5.371457     -0.565173      4.926543
  S      -3.735425      1.263931      4.115888
  C      -7.114753     -5.503025      3.176536
  C      -7.895503     -6.486781      3.818930
  C      -9.184106     -6.221753      4.245287
  C      -9.763835     -4.966715      4.027060
  C      -9.047488     -3.989009      3.362319
  C      -7.734680     -4.225062      2.908022
  C      -6.997909     -3.250970      2.119168
  O      -5.725470     -3.328268      2.073595
  C      -7.585900     -2.208763      1.291722
  F      -8.934181     -2.185486      1.230096
  S      -6.718380     -1.122397      0.428319
  C      -2.595476     -4.260169      5.526007
  C      -1.269692     -4.007250      5.930945
  C      -0.986563     -3.234552      7.044549
  C      -2.020748     -2.693586      7.814622
  C      -3.333684     -2.965367      7.479428
  C      -3.661357     -3.765279      6.364998
  C      -5.028809     -4.161172      6.085964
  O      -5.368963     -4.571365      4.907122
  C      -6.085557     -4.229213      7.077185
  F      -7.276772     -4.536946      6.493414
  S      -6.050627     -4.072155      8.704464
  H      -0.562451     -3.376139      0.840756
  H       1.174173     -1.765621      1.392856
  H       0.799761     -0.049788      3.161855
  H      -1.369858      0.042129      4.336401
  H      -7.453493     -7.450666      4.051314
  H      -9.740659     -6.989391      4.776455
  H     -10.767028     -4.757039      4.385588
  H      -9.494790     -3.013373      3.210528
  H      -0.443148     -4.363507      5.325859
  H       0.048459     -3.023878      7.299587
  H      -1.797953     -2.057437      8.665681
  H      -4.137151     -2.535088      8.064428
  N      -4.542319     -4.720458      1.016043
  H      -4.768806     -5.024860      0.037226
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.220176487886
  N      -3.005569     -3.503964      1.950530
  C      -2.981623     -4.135718      0.637856
  C      -2.454588     -5.605364      0.889211
  N      -3.285891     -6.180904      2.004658
  C      -4.301967     -7.158861      1.499500
  C      -5.450290     -7.174566      2.505399
  N      -5.828807     -5.772674      2.790290
  Mo     -4.386095     -4.332636      3.169596
  N      -2.859738     -4.954312      4.342120
  C      -1.782513     -5.824034      3.873441
  C      -2.410873     -6.872981      2.981685
  H      -1.289887     -6.319344      4.720710
  H      -1.025771     -5.234289      3.327447
  H      -3.024055     -7.543245      3.596467
  H      -1.643482     -7.475382      2.472670
  H      -6.307389     -7.714731      2.081784
  H      -5.140744     -7.681592      3.435921
  H      -4.709021     -6.813211      0.553120
  H      -3.841523     -8.146605      1.348602
  H      -2.357609     -3.565195     -0.071657
  H      -4.111322     -4.074628      0.129163
  H      -1.403421     -5.567805      1.208236
  H      -2.522315     -6.222417     -0.016581
  C      -2.005308     -2.597246      2.249196
  C      -0.753185     -2.626556      1.598394
  C       0.246384     -1.720125      1.918924
  C       0.030955     -0.747843      2.904400
  C      -1.197010     -0.676601      3.542908
  C      -2.236449     -1.574557      3.227056
  C      -3.539264     -1.489128      3.848797
  O      -4.253110     -2.573624      3.981695
  C      -4.165712     -0.276298      4.308541
  F      -5.362882     -0.540988      4.915014
  S      -3.715669      1.284251      4.108530
  C      -7.132901     -5.508572      3.165544
  C      -7.906636     -6.501461      3.802723
  C      -9.197158     -6.246345      4.236826
  C      -9.782458     -4.990431      4.033335
  C      -9.070516     -4.002439      3.374685
  C      -7.756759     -4.226063      2.910506
  C      -7.033196     -3.227929      2.133024
  O      -5.763194     -3.286898      2.064362
  C      -7.642757     -2.170119      1.322229
  F      -8.993185     -2.176972      1.283833
  S      -6.809945     -1.058190      0.466646
  C      -2.596944     -4.262443      5.522481
  C      -1.269859     -4.014482      5.928686
  C      -0.983321     -3.238880      7.042473
  C      -2.016593     -2.690209      7.810052
  C      -3.332200     -2.957229      7.472126
  C      -3.663687     -3.759465      6.359111
  C      -5.034628     -4.146352      6.081863
  O      -5.386460     -4.558142      4.905729
  C      -6.097394     -4.209136      7.079431
  F      -7.287664     -4.505686      6.488337
  S      -6.059280     -4.052582      8.702800
  H      -0.537057     -3.392304      0.854691
  H       1.209798     -1.785105      1.415576
  H       0.826796     -0.058624      3.179170
  H      -1.356756      0.050065      4.333786
  H      -7.457311     -7.466868      4.024188
  H      -9.748999     -7.023564      4.763688
  H     -10.786769     -4.786709      4.398818
  H      -9.523358     -3.025735      3.235858
  H      -0.443866     -4.377609      5.323300
  H       0.055012     -3.032515      7.297673
  H      -1.792100     -2.051121      8.661430
  H      -4.135734     -2.520492      8.055640
  N      -4.560715     -4.704967      0.958827
  H      -4.850007     -5.053556      0.009175
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.248681933424
  N      -2.990516     -3.498766      1.940822
  C      -2.961746     -4.139319      0.641750
  C      -2.432547     -5.612628      0.897725
  N      -3.268600     -6.195229      2.002379
  C      -4.287266     -7.175856      1.506211
  C      -5.444801     -7.174225      2.503396
  N      -5.841704     -5.774473      2.779289
  Mo     -4.396993     -4.326776      3.157632
  N      -2.855984     -4.955657      4.334601
  C      -1.775319     -5.822358      3.870938
  C      -2.396115     -6.878891      2.985548
  H      -1.283770     -6.309958      4.723979
  H      -1.016393     -5.235125      3.324355
  H      -3.011494     -7.548087      3.600170
  H      -1.623901     -7.482895      2.483879
  H      -6.298436     -7.722284      2.081341
  H      -5.138818     -7.670655      3.441679
  H      -4.686198     -6.845047      0.550895
  H      -3.827808     -8.167060      1.373166
  H      -2.338525     -3.567894     -0.069633
  H      -4.120777     -4.042185      0.087380
  H      -1.384935     -5.573101      1.229178
  H      -2.488873     -6.227520     -0.011091
  C      -1.988229     -2.598765      2.249585
  C      -0.730566     -2.640576      1.608795
  C       0.272102     -1.737803      1.933772
  C       0.051946     -0.760536      2.914461
  C      -1.181826     -0.679797      3.542115
  C      -2.226075     -1.572279      3.222493
  C      -3.530503     -1.476309      3.838575
  O      -4.257008     -2.554057      3.975538
  C      -4.151611     -0.256843      4.298587
  F      -5.349195     -0.517908      4.905907
  S      -3.689190      1.298941      4.100843
  C      -7.146161     -5.513797      3.153659
  C      -7.913093     -6.516646      3.784400
  C      -9.204358     -6.273044      4.225723
  C      -9.795252     -5.017009      4.038453
  C      -9.088756     -4.018951      3.387639
  C      -7.774638     -4.228753      2.913695
  C      -7.064712     -3.207972      2.149903
  O      -5.798106     -3.245839      2.058300
  C      -7.696550     -2.136008      1.357045
  F      -9.048227     -2.171703      1.335913
  S      -6.895570     -0.999214      0.513691
  C      -2.600194     -4.261940      5.517716
  C      -1.272571     -4.018340      5.926797
  C      -0.984094     -3.241108      7.040445
  C      -2.016627     -2.685893      7.804667
  C      -3.333249     -2.948322      7.463082
  C      -3.666871     -3.752070      6.351257
  C      -5.039309     -4.130384      6.074855
  O      -5.401171     -4.542440      4.902412
  C      -6.106406     -4.189642      7.077847
  F      -7.296111     -4.474747      6.480730
  S      -6.064424     -4.035646      8.698231
  H      -0.514486     -3.412920      0.870140
  H       1.240536     -1.810105      1.438442
  H       0.849875     -0.073666      3.194417
  H      -1.344572      0.052788      4.328291
  H      -7.456726     -7.482572      3.993967
  H      -9.750656     -7.059917      4.746759
  H     -10.799799     -4.820033      4.410610
  H      -9.547543     -3.042349      3.263120
  H      -0.446881     -4.386878      5.322430
  H       0.056294     -3.038952      7.296422
  H      -1.791697     -2.044891      8.656168
  H      -4.136929     -2.506317      8.044332
  N      -4.575966     -4.684120      0.900177
  H      -4.916868     -5.070981     -0.015749
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.271201099828
  N      -2.978207     -3.497579      1.931934
  C      -2.945329     -4.148784      0.648780
  C      -2.415876     -5.619985      0.906193
  N      -3.253870     -6.206379      1.999607
  C      -4.275625     -7.185995      1.513065
  C      -5.440326     -7.169862      2.502075
  N      -5.850808     -5.773650      2.768838
  Mo     -4.406281     -4.320863      3.145383
  N      -2.853705     -4.952810      4.327708
  C      -1.769601     -5.815913      3.868224
  C      -2.384167     -6.880416      2.989241
  H      -1.278384     -6.295686      4.726299
  H      -1.008963     -5.231451      3.320689
  H      -3.001081     -7.547542      3.605089
  H      -1.608412     -7.486460      2.494314
  H      -6.290591     -7.724951      2.081241
  H      -5.138760     -7.657896      3.446867
  H      -4.664570     -6.867446      0.548536
  H      -3.820320     -8.181461      1.397279
  H      -2.326651     -3.579258     -0.068844
  H      -4.133128     -4.010160      0.051078
  H      -1.371166     -5.578553      1.246457
  H      -2.463352     -6.232505     -0.005223
  C      -1.974023     -2.604124      2.249389
  C      -0.711247     -2.657583      1.618570
  C       0.293816     -1.758576      1.947249
  C       0.069948     -0.776548      2.922879
  C      -1.168271     -0.686539      3.540204
  C      -2.216956     -1.573698      3.217155
  C      -3.521940     -1.468304      3.828756
  O      -4.260370     -2.537735      3.969546
  C      -4.135443     -0.242322      4.290057
  F      -5.332696     -0.497501      4.899683
  S      -3.660247      1.308859      4.094549
  C      -7.154940     -5.518501      3.142315
  C      -7.916254     -6.531147      3.766141
  C      -9.207471     -6.299063      4.213857
  C      -9.803438     -5.043083      4.042990
  C      -9.102417     -4.035876      3.400690
  C      -7.788394     -4.232334      2.917681
  C      -7.091438     -3.191585      2.168385
  O      -5.828374     -3.207802      2.056048
  C      -7.744847     -2.107564      1.393599
  F      -9.096967     -2.169215      1.382980
  S      -6.971090     -0.947180      0.565424
  C      -2.604409     -4.258697      5.512834
  C      -1.276708     -4.018347      5.925918
  C      -0.987699     -3.240353      7.039333
  C      -2.020033     -2.679961      7.799941
  C      -3.336546     -2.938693      7.454281
  C      -3.670640     -3.743568      6.343193
  C      -5.043162     -4.115134      6.066368
  O      -5.412181     -4.526209      4.897155
  C      -6.113317     -4.173672      7.073501
  F      -7.302701     -4.448306      6.471703
  S      -6.067974     -4.024990      8.692173
  H      -0.495330     -3.435889      0.885460
  H       1.266297     -1.837941      1.459669
  H       0.869571     -0.092397      3.207290
  H      -1.333290      0.051625      4.321339
  H      -7.453916     -7.497136      3.963919
  H      -9.748269     -7.094951      4.728298
  H     -10.807602     -4.852704      4.421284
  H      -9.566744     -3.059971      3.290516
  H      -0.450779     -4.390535      5.323395
  H       0.053772     -3.041682      7.296497
  H      -1.795712     -2.037664      8.651415
  H      -4.140660     -2.492815      8.032865
  N      -4.586845     -4.659315      0.841849
  H      -4.966441     -5.079970     -0.040933
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.290392944949
  N      -2.968852     -3.499413      1.923998
  C      -2.932797     -4.162877      0.656434
  C      -2.403813     -5.627535      0.913253
  N      -3.241814     -6.215136      1.996713
  C      -4.266888     -7.191440      1.519365
  C      -5.436557     -7.163647      2.501273
  N      -5.856194     -5.771065      2.759493
  Mo     -4.413621     -4.315437      3.133481
  N      -2.852693     -4.946676      4.322195
  C      -1.765287     -5.806186      3.865909
  C      -2.374917     -6.878779      2.993400
  H      -1.273743     -6.278548      4.728121
  H      -1.003435     -5.224560      3.317050
  H      -2.992734     -7.543011      3.611760
  H      -1.596652     -7.487193      2.504606
  H      -6.283611     -7.724927      2.081288
  H      -5.139528     -7.645560      3.451164
  H      -4.644914     -6.882876      0.546167
  H      -3.817956     -8.191662      1.419365
  H      -2.322086     -3.597655     -0.071348
  H      -4.149135     -3.978459      0.018288
  H      -1.361067     -5.584126      1.258891
  H      -2.444628     -6.237959     -0.000262
  C      -1.962872     -2.611714      2.248541
  C      -0.695799     -2.675561      1.626623
  C       0.311378     -1.780297      1.958189
  C       0.085202     -0.793985      2.929295
  C      -1.156286     -0.695341      3.537665
  C      -2.209069     -1.577466      3.211541
  C      -3.513999     -1.464086      3.819965
  O      -4.263138     -2.524950      3.963901
  C      -4.118882     -0.232129      4.283668
  F      -5.315258     -0.480679      4.896456
  S      -3.632022      1.315108      4.090604
  C      -7.160017     -5.522463      3.132451
  C      -7.917045     -6.543982      3.749443
  C      -9.207829     -6.322386      4.202609
  C      -9.808141     -5.066437      4.047293
  C      -9.112025     -4.051298      3.413284
  C      -7.798419     -4.236087      2.922285
  C      -7.112959     -3.178549      2.187048
  O      -5.853187     -3.174502      2.057481
  C      -7.785727     -2.084650      1.429492
  F      -9.137622     -2.168506      1.423027
  S      -7.033730     -0.902436      0.618216
  C      -2.608973     -4.253286      5.508827
  C      -1.281511     -4.014900      5.926441
  C      -0.993266     -3.236602      7.039701
  C      -2.026110     -2.672495      7.796828
  C      -3.341843     -2.928867      7.447089
  C      -3.674816     -3.734706      6.336248
  C      -5.046441     -4.102047      6.057702
  O      -5.419381     -4.511129      4.890473
  C      -6.118646     -4.162828      7.067562
  F      -7.307868     -4.428696      6.462316
  S      -6.070695     -4.021769      8.685616
  H      -0.480472     -3.458995      0.898712
  H       1.286929     -1.866180      1.477341
  H       0.886441     -0.112791      3.217363
  H      -1.322718      0.047676      4.314145
  H      -7.450087     -7.509952      3.936322
  H      -9.743686     -7.126268      4.710362
  H     -10.811583     -4.882022      4.431061
  H      -9.581000     -3.076252      3.316491
  H      -0.454713     -4.389004      5.326133
  H       0.048591     -3.040298      7.298323
  H      -1.803192     -2.029184      8.648174
  H      -4.146877     -2.480578      8.022902
  N      -4.593100     -4.631535      0.784991
  H      -4.998158     -5.082468     -0.068565
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.307807699228
  N      -2.962462     -3.503081      1.917091
  C      -2.924167     -4.180033      0.663024
  C      -2.395418     -5.635120      0.918852
  N      -3.232420     -6.222128      1.994333
  C      -4.260727     -7.193958      1.524996
  C      -5.433435     -7.156984      2.500900
  N      -5.858411     -5.767391      2.751447
  Mo     -4.419085     -4.310655      3.122450
  N      -2.852766     -4.938220      4.318495
  C      -1.762401     -5.794470      3.864439
  C      -2.368274     -6.874994      2.998534
  H      -1.269979     -6.260130      4.729896
  H      -0.999802     -5.215638      3.313860
  H      -2.986514     -7.535744      3.620352
  H      -1.588265     -7.485969      2.515302
  H      -6.277580     -7.723509      2.081422
  H      -5.140761     -7.634755      3.454606
  H      -4.627759     -6.893353      0.543970
  H      -3.819400     -8.199040      1.438824
  H      -2.323916     -3.620959     -0.077478
  H      -4.167904     -3.946342     -0.013782
  H      -1.353885     -5.589669      1.267452
  H      -2.431003     -6.244040      0.003804
  C      -1.954799     -2.620324      2.247003
  C      -0.684469     -2.693129      1.632201
  C       0.324798     -1.801550      1.965810
  C       0.097892     -0.811627      2.933393
  C      -1.145792     -0.705181      3.534683
  C      -2.202413     -1.582569      3.205984
  C      -3.506813     -1.462547      3.812556
  O      -4.265324     -2.515279      3.958824
  C      -4.102797     -0.225372      4.279714
  F      -5.297871     -0.467472      4.896238
  S      -3.605836      1.318622      4.089367
  C      -7.162303     -5.525583      3.124327
  C      -7.916064     -6.554750      3.734833
  C      -9.206336     -6.342263      4.192567
  C      -9.810282     -5.086359      4.051449
  C      -9.118294     -4.064463      3.425032
  C      -7.805332     -4.239639      2.927252
  C      -7.129491     -3.168326      2.205049
  O      -5.872596     -3.146586      2.062201
  C      -7.818538     -2.066424      1.463431
  F      -9.169707     -2.168686      1.456018
  S      -7.083047     -0.864238      0.670067
  C      -2.613564     -4.246340      5.506256
  C      -1.286574     -4.008788      5.928372
  C      -1.000099     -3.230360      7.041599
  C      -2.034061     -2.663865      7.795564
  C      -3.348684     -2.919236      7.442073
  C      -3.679261     -3.725982      6.331112
  C      -5.049302     -4.091705      6.049739
  O      -5.423183     -4.498054      4.883089
  C      -6.122830     -4.157465      7.060879
  F      -7.311874     -4.416553      6.452992
  S      -6.073071     -4.025736      8.679080
  H      -0.470375     -3.480704      0.908596
  H       1.302461     -1.893232      1.490211
  H       0.900870     -0.133546      3.224267
  H      -1.312706      0.041804      4.307300
  H      -7.445750     -7.520777      3.912022
  H      -9.737959     -7.153051      4.693916
  H     -10.812859     -4.907186      4.440016
  H      -9.590883     -3.090190      3.340174
  H      -0.458418     -4.383376      5.330310
  H       0.041671     -3.035258      7.301800
  H      -1.813012     -2.019616      8.646677
  H      -4.155086     -2.469832      8.015213
  N      -4.594995     -4.602047      0.729951
  H      -5.012253     -5.081278     -0.099752
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.324240109751
  N      -2.959021     -3.507561      1.911106
  C      -2.919481     -4.198737      0.667555
  C      -2.390181     -5.642508      0.923260
  N      -3.225676     -6.227807      1.992881
  C      -4.256801     -7.194846      1.530123
  C      -5.430991     -7.150647      2.500974
  N      -5.858110     -5.763091      2.744652
  Mo     -4.422907     -4.306456      3.112609
  N      -2.853777     -4.928147      4.316739
  C      -1.760954     -5.781590      3.863986
  C      -2.364141     -6.869720      3.004850
  H      -1.267156     -6.241347      4.731851
  H      -0.998054     -5.205465      3.311267
  H      -2.982451     -7.526596      3.630754
  H      -1.582941     -7.483337      2.526672
  H      -6.272634     -7.721452      2.081781
  H      -5.142450     -7.625749      3.457513
  H      -4.613248     -6.900600      0.542166
  H      -3.823481     -8.204599      1.455795
  H      -2.331114     -3.647070     -0.086823
  H      -4.187635     -3.912601     -0.047470
  H      -1.349435     -5.594940      1.273450
  H      -2.421279     -6.250658      0.007265
  C      -1.949726     -2.629196      2.244653
  C      -0.677219     -2.709474      1.634771
  C       0.334265     -1.821589      1.969620
  C       0.108294     -0.828902      2.934973
  C      -1.136548     -0.715540      3.531309
  C      -2.196897     -1.588388      3.200666
  C      -3.500265     -1.462840      3.806760
  O      -4.266905     -2.508123      3.954534
  C      -4.087358     -0.221285      4.278490
  F      -5.280730     -0.457584      4.899270
  S      -3.581797      1.320044      4.091186
  C      -7.162620     -5.527910      3.117864
  C      -7.913787     -6.563483      3.722334
  C      -9.203657     -6.358715      4.183843
  C      -9.810606     -5.102960      4.055387
  C      -9.121961     -4.075321      3.435688
  C      -7.809799     -4.242897      2.932349
  C      -7.141520     -3.160424      2.221970
  O      -5.886985     -3.124170      2.069846
  C      -7.843341     -2.052012      1.494745
  F      -9.193446     -2.169218      1.482359
  S      -7.119627     -0.831722      0.719935
  C      -2.618065     -4.238303      5.505354
  C      -1.291724     -4.000656      5.931633
  C      -1.007806     -3.222103      7.044948
  C      -2.043357     -2.654376      7.796110
  C      -3.356726     -2.909990      7.439348
  C      -3.683908     -3.717628      6.328033
  C      -5.051800     -4.084177      6.042978
  O      -5.424111     -4.487269      4.875661
  C      -6.126083     -4.157327      7.054101
  F      -7.314855     -4.411609      6.444099
  S      -6.075102     -4.036065      8.672904
  H      -0.465106     -3.500099      0.914274
  H       1.313115     -1.918280      1.497552
  H       0.913266     -0.154101      3.227809
  H      -1.302934      0.034463      4.301055
  H      -7.441201     -7.529681      3.891105
  H      -9.731743     -7.175401      4.679228
  H     -10.812299     -4.928365      4.448084
  H      -9.597175     -3.101640      3.361161
  H      -0.461883     -4.374591      5.335670
  H       0.033539     -3.027110      7.306766
  H      -1.824431     -2.009168      8.646881
  H      -4.164870     -2.460585      8.010025
  N      -4.593026     -4.571821      0.676666
  H      -5.009107     -5.079186     -0.134708
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.340089893308
  N      -2.958406     -3.512158      1.905955
  C      -2.918743     -4.217672      0.669638
  C      -2.387879     -5.649487      0.926716
  N      -3.221580     -6.232447      1.992469
  C      -4.254869     -7.194924      1.534840
  C      -5.429295     -7.145057      2.501485
  N      -5.855930     -5.758529      2.739010
  Mo     -4.425328     -4.302750      3.104192
  N      -2.855578     -4.917038      4.316936
  C      -1.760907     -5.768153      3.864566
  C      -2.362412     -6.863411      3.012265
  H      -1.265259     -6.222861      4.734046
  H      -0.998115     -5.194614      3.309308
  H      -2.980549     -7.516196      3.642602
  H      -1.580423     -7.479667      2.538664
  H      -6.268894     -7.719230      2.082476
  H      -5.144651     -7.618530      3.460132
  H      -4.601458     -6.905806      0.540857
  H      -3.829335     -8.208959      1.470455
  H      -2.342636     -3.674020     -0.098543
  H      -4.206559     -3.876048     -0.083972
  H      -1.347775     -5.599680      1.277918
  H      -2.414713     -6.257580      0.010298
  C      -1.947427     -2.637920      2.241442
  C      -0.673790     -2.724188      1.634069
  C       0.340124     -1.840056      1.969346
  C       0.116766     -0.845534      2.933886
  C      -1.128210     -0.726148      3.527516
  C      -2.192321     -1.594579      3.195719
  C      -3.494096     -1.464390      3.802762
  O      -4.267800     -2.502958      3.951275
  C      -4.072403     -0.219268      4.280185
  F      -5.263685     -0.450592      4.905735
  S      -3.559544      1.319826      4.096174
  C      -7.161643     -5.529607      3.112932
  C      -7.910643     -6.570421      3.711895
  C      -9.200325     -6.372054      4.176453
  C      -9.809710     -5.116595      4.059010
  C      -9.123657     -4.084093      3.445088
  C      -7.812389     -4.245923      2.937409
  C      -7.149541     -3.154557      2.237576
  O      -5.896722     -3.107257      2.080081
  C      -7.860498     -2.040845      1.522985
  F      -9.209335     -2.170037      1.502474
  S      -7.144505     -0.804284      0.767076
  C      -2.622448     -4.229531      5.506199
  C      -1.296897     -3.990952      5.936143
  C      -1.016184     -3.212114      7.049618
  C      -2.053704     -2.644153      7.798299
  C      -3.365765     -2.901175      7.438830
  C      -3.688770     -3.709791      6.327061
  C      -5.054014     -4.079398      6.037726
  O      -5.422733     -4.478863      4.868753
  C      -6.128597     -4.161985      7.047781
  F      -7.316968     -4.413345      6.436036
  S      -6.076731     -4.051880      8.667412
  H      -0.464446     -3.516750      0.915328
  H       1.319273     -1.940950      1.498968
  H       0.924068     -0.174172      3.227815
  H      -1.293005      0.025955      4.295440
  H      -7.436711     -7.536917      3.873526
  H      -9.725531     -7.193723      4.666403
  H     -10.810585     -4.945956      4.455162
  H      -9.600621     -3.110783      3.379235
  H      -0.465148     -4.363328      5.342056
  H       0.024482     -3.016181      7.313030
  H      -1.837048     -1.997856      8.648592
  H      -4.175949     -2.452693      8.007288
  N      -4.587539     -4.541390      0.624987
  H      -4.989325     -5.078069     -0.172849
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.355514171319
  N      -2.960460     -3.516363      1.901468
  C      -2.921936     -4.235775      0.669124
  C      -2.388293     -5.655820      0.929344
  N      -3.220040     -6.236192      1.993099
  C      -4.254716     -7.194740      1.539191
  C      -5.428411     -7.140541      2.502435
  N      -5.852484     -5.754071      2.734466
  Mo     -4.426563     -4.299496      3.097359
  N      -2.858002     -4.905354      4.319059
  C      -1.762149     -5.754620      3.866167
  C      -2.362895     -6.856378      3.020628
  H      -1.264178     -6.205175      4.736493
  H      -0.999850     -5.183506      3.308011
  H      -2.980703     -7.505012      3.655511
  H      -1.580395     -7.475198      2.551148
  H      -6.266428     -7.717257      2.083590
  H      -5.147374     -7.613117      3.462646
  H      -4.592469     -6.909771      0.540104
  H      -3.836251     -8.212528      1.482908
  H      -2.357729     -3.700141     -0.111992
  H      -4.223810     -3.836767     -0.123435
  H      -1.348847     -5.603490      1.281408
  H      -2.410779     -6.264540      0.012984
  C      -1.947691     -2.646056      2.237248
  C      -0.673944     -2.736788      1.629821
  C       0.342678     -1.856513      1.964751
  C       0.123604     -0.861205      2.930016
  C      -1.120500     -0.736741      3.523282
  C      -2.188516     -1.600807      3.191190
  C      -3.488086     -1.466741      3.800704
  O      -4.267945     -2.499363      3.949241
  C      -4.057736     -0.218848      4.285038
  F      -5.246504     -0.446173      4.915932
  S      -3.538722      1.318344      4.104576
  C      -7.159964     -5.530882      3.109432
  C      -7.907158     -6.575803      3.703505
  C      -9.196931     -6.382487      4.170379
  C      -9.808167     -5.127426      4.062138
  C      -9.123937     -4.090909      3.452993
  C      -7.813594     -4.248795      2.942212
  C      -7.153956     -3.150624      2.251560
  O      -5.902079     -3.095971      2.092533
  C      -7.870268     -2.032583      1.547616
  F      -9.217736     -2.171219      1.516384
  S      -7.158439     -0.781564      0.810771
  C      -2.626673     -4.220327      5.508807
  C      -1.302012     -3.980093      5.941833
  C      -1.025029     -3.200723      7.055504
  C      -2.064826     -2.633372      7.801996
  C      -3.375594     -2.892865      7.440430
  C      -3.693849     -3.702596      6.328193
  C      -5.056016     -4.077273      6.034222
  O      -5.419596     -4.472884      4.862859
  C      -6.130512     -4.171020      7.042463
  F      -7.318338     -4.421231      6.429281
  S      -6.077826     -4.072447      8.662980
  H      -0.468187     -3.530147      0.911368
  H       1.321265     -1.960770      1.494137
  H       0.933626     -0.193445      3.224209
  H      -1.282604      0.016519      4.290523
  H      -7.432745     -7.542753      3.859338
  H      -9.719945     -7.208241      4.655510
  H     -10.808366     -4.960069      4.461027
  H      -9.601840     -3.117704      3.394070
  H      -0.468227     -4.350208      5.349336
  H       0.014772     -3.002887      7.320454
  H      -1.850504     -1.985791      8.651666
  H      -4.188040     -2.446063      8.006952
  N      -4.578665     -4.511307      0.574771
  H      -4.953460     -5.079590     -0.212723
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.370487295850
  N      -2.964923     -3.519716      1.897443
  C      -2.928883     -4.252015      0.666050
  C      -2.391112     -5.661217      0.931266
  N      -3.220914     -6.239140      1.994771
  C      -4.256149     -7.194755      1.543192
  C      -5.428430     -7.137426      2.503838
  N      -5.848461     -5.750132      2.730977
  Mo     -4.426826     -4.296716      3.092244
  N      -2.860847     -4.893606      4.323082
  C      -1.764527     -5.741524      3.868779
  C      -2.365380     -6.848970      3.029768
  H      -1.263741     -6.188891      4.739172
  H      -1.003109     -5.172618      3.307394
  H      -2.982814     -7.493555      3.669056
  H      -1.582555     -7.470217      2.563948
  H      -6.265322     -7.715948      2.085198
  H      -5.150595     -7.609588      3.465193
  H      -4.586481     -6.913157      0.539995
  H      -3.843526     -8.215609      1.493148
  H      -2.375470     -3.723798     -0.126444
  H      -4.239319     -3.795740     -0.165472
  H      -1.352436     -5.605874      1.284286
  H      -2.408972     -6.271276      0.015441
  C      -1.950240     -2.653059      2.231931
  C      -0.677464     -2.746605      1.621697
  C       0.342198     -1.870311      1.955539
  C       0.129069     -0.875460      2.923229
  C      -1.113155     -0.747004      3.518588
  C      -2.185291     -1.606712      3.187114
  C      -3.481990     -1.469482      3.800766
  O      -4.267260     -2.496941      3.948634
  C      -4.043105     -0.219627      4.293383
  F      -5.228883     -0.444075      4.930260
  S      -3.518943      1.315929      4.116740
  C      -7.158162     -5.531957      3.107270
  C      -7.903900     -6.579816      3.697278
  C      -9.194062     -6.390083      4.165699
  C      -9.806524     -5.135452      4.064577
  C      -9.123333     -4.095829      3.459049
  C      -7.813887     -4.251585      2.946418
  C      -7.155170     -3.148662      2.263415
  O      -5.903348     -3.090516      2.106675
  C      -7.872888     -2.027040      1.567889
  F      -9.218974     -2.173001      1.523720
  S      -7.162108     -0.763356      0.850187
  C      -2.630684     -4.211042      5.513168
  C      -1.306976     -3.968534      5.948639
  C      -1.034139     -3.188334      7.062511
  C      -2.076474     -2.622302      7.807061
  C      -3.386014     -2.885210      7.444025
  C      -3.699154     -3.696232      6.331373
  C      -5.057921     -4.077736      6.032670
  O      -5.415356     -4.469429      4.858474
  C      -6.131970     -4.184007      7.038749
  F      -7.319109     -4.434708      6.424446
  S      -6.078181     -4.097038      8.660059
  H      -0.476175     -3.539534      0.901883
  H       1.319363     -1.976994      1.482643
  H       0.942227     -0.211452      3.216895
  H      -1.271430      0.006390      4.286407
  H      -7.429836     -7.547401      3.848798
  H      -9.715629     -7.218980      4.646787
  H     -10.806243     -4.970580      4.465434
  H      -9.601416     -3.122428      3.405146
  H      -0.471108     -4.335887      5.357402
  H       0.004672     -2.987732      7.328936
  H      -1.864492     -1.973190      8.655968
  H      -4.200869     -2.440697      8.008930
  N      -4.566390     -4.482150      0.525784
  H      -4.902032     -5.084960     -0.252326
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.384783156328
  N      -2.971250     -3.521858      1.893691
  C      -2.938982     -4.265390      0.660846
  C      -2.395913     -5.665297      0.932794
  N      -3.223978     -6.241335      1.997446
  C      -4.258927     -7.195269      1.546890
  C      -5.429453     -7.135900      2.505731
  N      -5.844688     -5.747127      2.728424
  Mo     -4.426441     -4.294459      3.088880
  N      -2.863861     -4.882442      4.328877
  C      -1.767822     -5.729520      3.872313
  C      -2.369601     -6.841606      3.039378
  H      -1.263681     -6.174703      4.741970
  H      -1.007692     -5.162532      3.307399
  H      -2.986756     -7.482435      3.682632
  H      -1.586585     -7.465090      2.576713
  H      -6.265665     -7.715591      2.087403
  H      -5.154254     -7.607863      3.467923
  H      -4.583726     -6.916478      0.540641
  H      -3.850387     -8.218321      1.501229
  H      -2.394131     -3.743403     -0.140589
  H      -4.253445     -3.754126     -0.209573
  H      -1.358227     -5.606209      1.287115
  H      -2.408654     -6.277474      0.018015
  C      -1.954515     -2.658481      2.225529
  C      -0.683870     -2.753134      1.609677
  C       0.339182     -1.880932      1.941759
  C       0.133526     -0.887918      2.913581
  C      -1.105848     -0.756673      3.513457
  C      -2.182333     -1.612036      3.183559
  C      -3.475492     -1.472262      3.803041
  O      -4.265696     -2.495198      3.949607
  C      -4.028119     -0.221191      4.305323
  F      -5.210401     -0.443867      4.948836
  S      -3.499561      1.312887      4.132686
  C      -7.156793     -5.533080      3.106246
  C      -7.901347     -6.582721      3.693360
  C      -9.192128     -6.395089      4.162603
  C      -9.805260     -5.140883      4.066226
  C      -9.122472     -4.099139      3.462918
  C      -7.813845     -4.254435      2.949582
  C      -7.153925     -3.148764      2.272564
  O      -5.901261     -3.090738      2.121684
  C      -7.869258     -2.024114      1.583085
  F      -9.214014     -2.175938      1.524152
  S      -7.157113     -0.749412      0.884593
  C      -2.634440     -4.202141      5.519116
  C      -1.311715     -3.956869      5.956417
  C      -1.043316     -3.175502      7.070428
  C      -2.088387     -2.611297      7.813179
  C      -3.396786     -2.878379      7.449239
  C      -3.704694     -3.690906      6.336311
  C      -5.059885     -4.080556      6.033120
  O      -5.410946     -4.468484      4.856057
  C      -6.133121     -4.200123      7.037252
  F      -7.319489     -4.452625      6.422245
  S      -6.077471     -4.124396      8.659120
  H      -0.487994     -3.544334      0.886751
  H       1.314075     -1.989013      1.464518
  H       0.950189     -0.227744      3.205988
  H      -1.259190     -0.004171      4.283111
  H      -7.428299     -7.551070      3.842197
  H      -9.712933     -7.226152      4.640657
  H     -10.804719     -4.977632      4.468295
  H      -9.600157     -3.125298      3.411963
  H      -0.473813     -4.321221      5.366116
  H      -0.005569     -2.971450      7.338282
  H      -1.878728     -1.960379      8.661194
  H      -4.214101     -2.436546      8.012834
  N      -4.550773     -4.454375      0.477405
  H      -4.836622     -5.094089     -0.289767
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.397976086814
  N      -2.978649     -3.522746      1.889981
  C      -2.951234     -4.275451      0.654135
  C      -2.402270     -5.667697      0.934207
  N      -3.228877     -6.242689      2.000999
  C      -4.262729     -7.196160      1.550489
  C      -5.431447     -7.135769      2.508274
  N      -5.841845     -5.745259      2.726667
  Mo     -4.425735     -4.292747      3.087165
  N      -2.866752     -4.872372      4.336239
  C      -1.771714     -5.719056      3.876614
  C      -2.375181     -6.834547      3.049059
  H      -1.263591     -6.163001      4.744710
  H      -1.013322     -5.153609      3.307899
  H      -2.992285     -7.472037      3.695606
  H      -1.592139     -7.460092      2.588988
  H      -6.267384     -7.716127      2.090419
  H      -5.158200     -7.607527      3.471095
  H      -4.584205     -6.919740      0.542209
  H      -3.856199     -8.220422      1.507484
  H      -2.411497     -3.758178     -0.153011
  H      -4.267143     -3.713126     -0.255492
  H      -1.365853     -5.603811      1.290231
  H      -2.409283     -6.282976      0.021136
  C      -1.959728     -2.662215      2.218200
  C      -0.692374     -2.756341      1.594172
  C       0.334391     -1.888347      1.924005
  C       0.137471     -0.898591      2.901505
  C      -1.098186     -0.765772      3.508000
  C      -2.179209     -1.616802      3.180552
  C      -3.468173     -1.474942      3.807430
  O      -4.263184     -2.493619      3.952169
  C      -4.012104     -0.223261      4.320709
  F      -5.190333     -0.445014      4.971560
  S      -3.479503      1.309373      4.152184
  C      -7.156199     -5.534481      3.106082
  C      -7.899682     -6.584897      3.691784
  C      -9.191224     -6.398147      4.161137
  C      -9.804741     -5.144412      4.066933
  C      -9.122041     -4.101537      3.464299
  C      -7.814069     -4.257614      2.951279
  C      -7.151308     -3.151063      2.278626
  O      -5.897066     -3.095924      2.136615
  C      -7.861097     -2.023817      1.592867
  F      -9.204571     -2.180894      1.517481
  S      -7.146069     -0.739331      0.913874
  C      -2.637899     -4.193973      5.526367
  C      -1.316178     -3.945648      5.965096
  C      -1.052398     -3.162810      7.079120
  C      -2.100347     -2.600644      7.820021
  C      -3.407643     -2.872343      7.455528
  C      -3.710396     -3.686599      6.342526
  C      -5.061992     -4.085083      6.035407
  O      -5.407277     -4.469641      4.855905
  C      -6.134024     -4.218046      7.038365
  F      -7.319632     -4.473092      6.423191
  S      -6.075347     -4.152880      8.660482
  H      -0.502837     -3.544489      0.866453
  H       1.306227     -1.996794      1.440572
  H       0.957894     -0.242287      3.192079
  H      -1.245626     -0.015100      4.280581
  H      -7.427986     -7.553971      3.839628
  H      -9.711749     -7.230450      4.637314
  H     -10.804175     -4.982024      4.469452
  H      -9.599102     -3.127197      3.414114
  H      -0.476365     -4.307080      5.375539
  H      -0.015770     -2.954933      7.348447
  H      -1.893036     -1.947676      8.667043
  H      -4.227382     -2.433317      8.018000
  N      -4.532247     -4.428276      0.428564
  H      -4.761728     -5.105158     -0.324118
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.409624659042
  N      -2.986300     -3.522758      1.886203
  C      -2.964402     -4.282410      0.646477
  C      -2.409776     -5.668262      0.935396
  N      -3.235139     -6.243035      2.005202
  C      -4.267188     -7.196949      1.554252
  C      -5.434118     -7.136616      2.511738
  N      -5.840143     -5.744484      2.725672
  Mo     -4.424869     -4.291621      3.086993
  N      -2.869276     -4.863662      4.345044
  C      -1.775854     -5.710290      3.881583
  C      -2.381669     -6.827861      3.058431
  H      -1.263021     -6.153825      4.747274
  H      -1.019708     -5.145889      3.308852
  H      -2.999068     -7.462431      3.707508
  H      -1.598895     -7.455408      2.600359
  H      -6.270094     -7.717274      2.094512
  H      -5.162073     -7.608092      3.475003
  H      -4.587564     -6.922373      0.544876
  H      -3.860629     -8.221450      1.512340
  H      -2.425328     -3.768175     -0.162554
  H      -4.281707     -3.673273     -0.303104
  H      -1.374840     -5.598239      1.293259
  H      -2.410552     -6.287951      0.024947
  C      -1.965108     -2.664619      2.210219
  C      -0.702116     -2.756706      1.575871
  C       0.328618     -1.893041      1.903155
  C       0.141424     -0.907889      2.887605
  C      -1.089767     -0.774637      3.502390
  C      -2.175447     -1.621376      3.178140
  C      -3.459573     -1.477732      3.813784
  O      -4.259602     -2.491953      3.956243
  C      -3.994286     -0.225867      4.339325
  F      -5.167836     -0.447223      4.998290
  S      -3.457730      1.305311      4.174931
  C      -7.156371     -5.536346      3.106623
  C      -7.898724     -6.586708      3.692632
  C      -9.191127     -6.400023      4.161318
  C      -9.805134     -5.146949      4.066535
  C      -9.122560     -4.103889      3.462942
  C      -7.814965     -4.261487      2.951234
  C      -7.148317     -3.155742      2.281460
  O      -5.892037     -3.105089      2.150660
  C      -7.850385     -2.026394      1.597252
  F      -9.192473     -2.189061      1.503429
  S      -7.131869     -0.732667      0.938550
  C      -2.641033     -4.186701      5.534709
  C      -1.320358     -3.935248      5.974841
  C      -1.061348     -3.150653      7.088692
  C      -2.112297     -2.590371      7.827416
  C      -3.418433     -2.866782      7.462379
  C      -3.716165     -3.683043      6.349561
  C      -5.064263     -4.090415      6.039239
  O      -5.404944     -4.472205      4.858066
  C      -6.134680     -4.236263      7.042116
  F      -7.319667     -4.493925      6.427387
  S      -6.071686     -4.180928      8.664189
  H      -0.519742     -3.540491      0.841865
  H       1.296688     -2.000880      1.412005
  H       0.965724     -0.255456      3.175938
  H      -1.230507     -0.026567      4.278716
  H      -7.428317     -7.556237      3.841219
  H      -9.711588     -7.232737      4.636841
  H     -10.804812     -4.984887      4.468657
  H      -9.599192     -3.129235      3.411175
  H      -0.478755     -4.294147      5.386088
  H      -0.025909     -2.938915      7.359698
  H      -1.907470     -1.935142      8.673351
  H      -4.240535     -2.430395      8.023667
  N      -4.511520     -4.403772      0.378173
  H      -4.685136     -5.114490     -0.356599
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.419504704374
  N      -2.993798     -3.522324      1.882319
  C      -2.977174     -4.286652      0.638277
  C      -2.417843     -5.666985      0.936168
  N      -3.242121     -6.242102      2.009859
  C      -4.271799     -7.197065      1.558316
  C      -5.436974     -7.138052      2.516295
  N      -5.839508     -5.744649      2.725449
  Mo     -4.423965     -4.291096      3.088251
  N      -2.871427     -4.856389      4.355099
  C      -1.780010     -5.703095      3.887160
  C      -2.388524     -6.821434      3.067194
  H      -1.261725     -6.146875      4.749640
  H      -1.026678     -5.139041      3.310337
  H      -3.006657     -7.453474      3.717997
  H      -1.606395     -7.451025      2.610566
  H      -6.273161     -7.718811      2.099766
  H      -5.165359     -7.609215      3.479797
  H      -4.592962     -6.923491      0.548667
  H      -3.863414     -8.220945      1.516048
  H      -2.433411     -3.773932     -0.168388
  H      -4.298269     -3.635342     -0.352187
  H      -1.384449     -5.589352      1.295632
  H      -2.412150     -6.292719      0.029571
  C      -1.970412     -2.665985      2.201808
  C      -0.712648     -2.754647      1.555546
  C       0.322242     -1.895443      1.880189
  C       0.145498     -0.916130      2.872597
  C      -1.080650     -0.783497      3.496876
  C      -2.171026     -1.625998      3.176325
  C      -3.449716     -1.480850      3.821860
  O      -4.255128     -2.490198      3.961524
  C      -3.974480     -0.229198      4.360989
  F      -5.142598     -0.450580      5.029011
  S      -3.434032      1.300570      4.200899
  C      -7.157196     -5.538746      3.107840
  C      -7.898230     -6.588250      3.696137
  C      -9.191602     -6.401071      4.163338
  C      -9.806526     -5.148998      4.064989
  C      -9.124353     -4.106742      3.458602
  C      -7.816787     -4.266320      2.949233
  C      -7.145699     -3.162891      2.280880
  O      -5.887199     -3.117297      2.163056
  C      -7.838824     -2.032083      1.596220
  F      -9.179152     -2.201407      1.481553
  S      -7.116958     -0.729021      0.959069
  C      -2.643863     -4.180450      5.543902
  C      -1.324233     -3.926320      5.985684
  C      -1.069889     -3.139855      7.099185
  C      -2.123792     -2.580797      7.835267
  C      -3.428745     -2.861410      7.469441
  C      -3.721817     -3.679870      6.357053
  C      -5.066724     -4.095495      6.044299
  O      -5.404314     -4.475303      4.862352
  C      -6.135100     -4.253161      7.048298
  F      -7.319799     -4.512767      6.434703
  S      -6.066516     -4.207137      8.670098
  H      -0.538015     -3.532847      0.814035
  H       1.285956     -2.001825      1.380177
  H       0.973692     -0.267572      3.158505
  H      -1.214084     -0.038673      4.277546
  H      -7.428717     -7.557766      3.847325
  H      -9.712022     -7.233384      4.639583
  H     -10.806745     -4.986863      4.465805
  H      -9.601048     -3.132148      3.402635
  H      -0.481043     -4.283489      5.397959
  H      -0.035644     -2.924776      7.372194
  H      -1.921473     -1.923247      8.680072
  H      -4.253029     -2.427112      8.029320
  N      -4.489594     -4.381172      0.325713
  H      -4.613737     -5.120012     -0.389281
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.427639388003
  N      -3.001030     -3.521705      1.878310
  C      -2.988183     -4.288479      0.629826
  C      -2.425952     -5.664167      0.936347
  N      -3.249299     -6.239677      2.014714
  C      -4.276353     -7.196137      1.562591
  C      -5.439610     -7.139796      2.522026
  N      -5.839772     -5.745543      2.726038
  Mo     -4.423077     -4.291095      3.090785
  N      -2.873346     -4.850678      4.366001
  C      -1.784086     -5.697449      3.893085
  C      -2.395347     -6.815304      3.074942
  H      -1.259684     -6.142010      4.751605
  H      -1.034159     -5.132820      3.312278
  H      -3.014729     -7.445155      3.726665
  H      -1.614330     -7.447095      2.619246
  H      -6.276102     -7.720625      2.106302
  H      -5.167547     -7.610626      3.485512
  H      -4.599981     -6.922492      0.553458
  H      -3.864707     -8.218689      1.518575
  H      -2.433519     -3.776267     -0.169860
  H      -4.317268     -3.600727     -0.402414
  H      -1.393976     -5.577812      1.296818
  H      -2.414172     -6.297700      0.035025
  C      -1.975744     -2.666257      2.193132
  C      -0.723726     -2.750148      1.534074
  C       0.315333     -1.895426      1.856205
  C       0.149383     -0.923035      2.857295
  C      -1.071377     -0.792107      3.491768
  C      -2.166312     -1.630521      3.175072
  C      -3.439070     -1.484319      3.831356
  O      -4.250166     -2.488462      3.967465
  C      -3.953228     -0.233488      4.385615
  F      -5.114994     -0.455657      5.063801
  S      -3.409272      1.295104      4.230396
  C      -7.158505     -5.541581      3.109852
  C      -7.897849     -6.589328      3.702708
  C      -9.192310     -6.401203      4.167634
  C      -9.808808     -5.150631      4.062444
  C      -9.127483     -4.110253      3.451103
  C      -7.819565     -4.272156      2.945132
  C      -7.143791     -3.172382      2.276604
  O      -5.883109     -3.131680      2.173030
  C      -7.827641     -2.040992      1.589630
  F      -9.165484     -2.218709      1.451416
  S      -7.103321     -0.727940      0.975607
  C      -2.646399     -4.175475      5.553614
  C      -1.327716     -3.919833      5.997497
  C      -1.077546     -3.131620      7.110540
  C      -2.134103     -2.572565      7.843454
  C      -3.437976     -2.856099      7.476387
  C      -3.727104     -3.676774      6.364619
  C      -5.069396     -4.099246      6.050209
  O      -5.405621     -4.477967      4.868387
  C      -6.135285     -4.267046      7.056542
  F      -7.320310     -4.527090      6.444886
  S      -6.059849     -4.230193      8.677888
  H      -0.556909     -3.521704      0.784208
  H       1.274287     -1.999587      1.346628
  H       0.981345     -0.278291      3.140856
  H      -1.197227     -0.051091      4.277225
  H      -7.428561     -7.558210      3.858502
  H      -9.712563     -7.232247      4.646237
  H     -10.809874     -4.988093      4.461039
  H      -9.604933     -3.136246      3.387999
  H      -0.483251     -4.276518      5.411142
  H      -0.044386     -2.914375      7.385964
  H      -1.934052     -1.912840      8.687167
  H      -4.264088     -2.422888      8.034541
  N      -4.467416     -4.361096      0.271280
  H      -4.551344     -5.121987     -0.423785
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.434235630199
  N      -3.007911     -3.521131      1.874269
  C      -2.996357     -4.288118      0.621324
  C      -2.434003     -5.660469      0.935587
  N      -3.256420     -6.235711      2.019420
  C      -4.281019     -7.193931      1.566852
  C      -5.441736     -7.141645      2.529044
  N      -5.840623     -5.746965      2.727678
  Mo     -4.422037     -4.291550      3.094571
  N      -2.875081     -4.846884      4.377275
  C      -1.787958     -5.693581      3.898914
  C      -2.401909     -6.809767      3.081134
  H      -1.256905     -6.139436      4.752770
  H      -1.042039     -5.127252      3.314422
  H      -3.023038     -7.437707      3.733065
  H      -1.622595     -7.444013      2.625827
  H      -6.278654     -7.722635      2.114426
  H      -5.168115     -7.612156      3.492169
  H      -4.608837     -6.918806      0.559157
  H      -3.865112     -8.214612      1.519543
  H      -2.424342     -3.775855     -0.166441
  H      -4.338347     -3.570419     -0.452816
  H      -1.403044     -5.565233      1.296038
  H      -2.417521     -6.303309      0.040884
  C      -1.981202     -2.665316      2.184430
  C      -0.734990     -2.743154      1.512570
  C       0.307967     -1.892629      1.832455
  C       0.152597     -0.927893      2.842490
  C      -1.062706     -0.799869      3.487312
  C      -2.161765     -1.634635      3.174348
  C      -3.428213     -1.488104      3.841987
  O      -4.245060     -2.486987      3.973516
  C      -3.931456     -0.239048      4.413086
  F      -5.085784     -0.463381      5.102656
  S      -3.385056      1.288879      4.263573
  C      -7.159959     -5.544671      3.113035
  C      -7.897085     -6.589614      3.712949
  C      -9.192802     -6.400132      4.174747
  C      -9.811697     -5.151747      4.059049
  C      -9.131749     -4.114424      3.440309
  C      -7.823013     -4.278923      2.938965
  C      -7.142450     -3.183990      2.268511
  O      -5.879793     -3.147439      2.180034
  C      -7.817494     -2.053263      1.577285
  F      -9.151689     -2.241888      1.412467
  S      -7.092404     -0.729167      0.988021
  C      -2.648556     -4.172221      5.563545
  C      -1.330658     -3.916744      6.010162
  C      -1.083902     -3.126950      7.122643
  C      -2.142598     -2.566177      7.851765
  C      -3.445582     -2.850796      7.482854
  C      -3.731722     -3.673657      6.371907
  C      -5.072216     -4.100903      6.056639
  O      -5.408881     -4.479390      4.875792
  C      -6.135265     -4.276428      7.066410
  F      -7.321502     -4.534469      6.457536
  S      -6.051840     -4.248983      8.687158
  H      -0.575311     -3.507350      0.754037
  H       1.262002     -1.993901      1.313127
  H       0.987971     -0.286668      3.123958
  H      -1.181188     -0.063052      4.277745
  H      -7.427140     -7.557091      3.875540
  H      -9.712676     -7.228927      4.657610
  H     -10.813954     -4.988537      4.454418
  H      -9.610818     -3.141706      3.366775
  H      -0.485260     -4.274514      5.425684
  H      -0.051622     -2.909158      7.400947
  H      -1.944365     -1.904497      8.694438
  H      -4.273058     -2.417225      8.038804
  N      -4.445531     -4.343748      0.215666
  H      -4.500465     -5.120630     -0.461826
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.439578750671
  N      -3.014551     -3.520749      1.870295
  C      -3.001335     -4.285686      0.612778
  C      -2.442311     -5.656625      0.933586
  N      -3.263477     -6.230206      2.023693
  C      -4.286046     -7.190386      1.570968
  C      -5.443144     -7.143513      2.537507
  N      -5.841670     -5.748773      2.730749
  Mo     -4.420575     -4.292378      3.099695
  N      -2.876627     -4.845339      4.388368
  C      -1.791445     -5.691559      3.904058
  C      -2.408016     -6.805016      3.085254
  H      -1.253360     -6.139196      4.752622
  H      -1.050183     -5.122205      3.316352
  H      -3.031150     -7.431331      3.736900
  H      -1.631076     -7.441902      2.629623
  H      -6.280662     -7.724893      2.124573
  H      -5.166644     -7.613711      3.499858
  H      -4.619774     -6.912010      0.565833
  H      -3.865227     -8.208771      1.518613
  H      -2.406135     -3.773243     -0.158020
  H      -4.360511     -3.544756     -0.501830
  H      -1.411680     -5.553611      1.292651
  H      -2.423542     -6.309725      0.046513
  C      -1.987048     -2.663020      2.175944
  C      -0.746123     -2.733840      1.492399
  C       0.300132     -1.886849      1.810392
  C       0.154436     -0.929898      2.828961
  C      -1.055695     -0.805992      3.483630
  C      -2.158094     -1.637896      3.174015
  C      -3.418027     -1.492063      3.853355
  O      -4.240266     -2.486088      3.979113
  C      -3.910596     -0.246148      4.443027
  F      -5.056209     -0.474754      5.145307
  S      -3.363635      1.281929      4.300239
  C      -7.161194     -5.547788      3.117828
  C      -7.895598     -6.588669      3.727366
  C      -9.192828     -6.397327      4.184954
  C      -9.814953     -5.151993      4.054643
  C      -9.136802     -4.119064      3.425961
  C      -7.826655     -4.286457      2.930850
  C      -7.141169     -3.197486      2.256632
  O      -5.876888     -3.164012      2.183750
  C      -7.808462     -2.069127      1.558891
  F      -9.137431     -2.271681      1.364521
  S      -7.084955     -0.732850      0.995591
  C      -2.650145     -4.171195      5.573363
  C      -1.332809     -3.917939      6.023326
  C      -1.088401     -3.126715      7.135106
  C      -2.148467     -2.562173      7.859876
  C      -3.450849     -2.845708      7.488576
  C      -3.735211     -3.670682      6.378678
  C      -5.074927     -4.100124      6.063426
  O      -5.413852     -4.479048      4.884320
  C      -6.134890     -4.280239      7.077596
  F      -7.323474     -4.532895      6.472381
  S      -6.042469     -4.262806      8.697618
  H      -0.591975     -3.490594      0.725678
  H       1.249427     -1.984830      1.281800
  H       0.992607     -0.291593      3.108714
  H      -1.167622     -0.073501      4.278910
  H      -7.424065     -7.553859      3.899181
  H      -9.712163     -7.222704      4.674182
  H     -10.818818     -4.987834      4.445561
  H      -9.618396     -3.148495      3.338391
  H      -0.486879     -4.278547      5.441281
  H      -0.056711     -2.910256      7.416644
  H      -1.951345     -1.898781      8.701523
  H      -4.279096     -2.410008      8.041785
  N      -4.424177     -4.328947      0.160240
  H      -4.461639     -5.116170     -0.503920
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.443897643810
  N      -3.021205     -3.520554      1.866336
  C      -3.003463     -4.281119      0.603781
  C      -2.451511     -5.653126      0.929932
  N      -3.270736     -6.223185      2.027192
  C      -4.291844     -7.185883      1.575147
  C      -5.443739     -7.145467      2.547936
  N      -5.842520     -5.750892      2.735713
  Mo     -4.418383     -4.293475      3.106160
  N      -2.877952     -4.846129      4.398587
  C      -1.794318     -5.691076      3.907684
  C      -2.413477     -6.800929      3.086719
  H      -1.248938     -6.140956      4.750386
  H      -1.058456     -5.117197      3.317337
  H      -3.038348     -7.426050      3.737937
  H      -1.639586     -7.440356      2.629689
  H      -6.282116     -7.727778      2.137885
  H      -5.162731     -7.615000      3.509181
  H      -4.633556     -6.902771      0.573918
  H      -3.865635     -8.201586      1.516039
  H      -2.380723     -3.768821     -0.145470
  H      -4.382385     -3.523367     -0.547677
  H      -1.420253     -5.544777      1.285967
  H      -2.433813     -6.316609      0.050892
  C      -1.993681     -2.659165      2.167854
  C      -0.756865     -2.722543      1.475018
  C       0.291774     -1.878077      1.791641
  C       0.154059     -0.928319      2.817605
  C      -1.051612     -0.809633      3.480851
  C      -2.156246     -1.639755      3.173840
  C      -3.409675     -1.495954      3.864899
  O      -4.236395     -2.486102      3.983564
  C      -3.892454     -0.255014      4.474859
  F      -5.027927     -0.490760      5.191147
  S      -3.347610      1.274305      4.340046
  C      -7.161876     -5.550608      3.124668
  C      -7.893239     -6.585863      3.746404
  C      -9.192323     -6.391927      4.198424
  C      -9.818361     -5.150653      4.048987
  C      -9.142166     -4.123722      3.407807
  C      -7.829923     -4.294467      2.920918
  C      -7.139219     -3.212682      2.240979
  O      -5.873793     -3.181142      2.183887
  C      -7.800048     -2.088804      1.533903
  F      -9.121941     -2.308248      1.307718
  S      -7.080693     -0.739658      0.996643
  C      -2.650934     -4.172770      5.582648
  C      -1.333884     -3.924022      6.036381
  C      -1.090457     -3.131615      7.147358
  C      -2.150864     -2.561243      7.867504
  C      -3.453026     -2.841430      7.493506
  C      -3.737056     -3.668245      6.384786
  C      -5.077138     -4.097048      6.070468
  O      -5.420076     -4.476749      4.893743
  C      -6.133894     -4.278156      7.089808
  F      -7.326093     -4.521198      6.489087
  S      -6.031593     -4.271965      8.708968
  H      -0.605657     -3.472578      0.701495
  H       1.236942     -1.972790      1.255089
  H       0.994162     -0.292067      3.096195
  H      -1.158459     -0.081338      4.280568
  H      -7.419304     -7.547807      3.930141
  H      -9.711114     -7.212444      4.696330
  H     -10.824307     -4.985164      4.434001
  H      -9.627066     -3.156310      3.302398
  H      -0.487893     -4.289180      5.457231
  H      -0.058997     -2.918459      7.432254
  H      -1.953876     -1.896476      8.708142
  H      -4.281317     -2.401770      8.043569
  N      -4.403176     -4.316340      0.106471
  H      -4.432567     -5.109244     -0.548830
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.447343212212
  N      -3.027935     -3.520650      1.862341
  C      -3.003541     -4.274605      0.593774
  C      -2.462062     -5.650183      0.924324
  N      -3.278431     -6.214692      2.029574
  C      -4.298678     -7.180644      1.579350
  C      -5.443439     -7.147605      2.560613
  N      -5.842868     -5.753346      2.743104
  Mo     -4.415144     -4.294902      3.113946
  N      -2.878950     -4.849227      4.407403
  C      -1.796285     -5.691700      3.909054
  C      -2.418049     -6.797223      3.085037
  H      -1.243455     -6.144329      4.745351
  H      -1.066650     -5.111692      3.316717
  H      -3.043778     -7.421887      3.735958
  H      -1.647782     -7.438633      2.625068
  H      -6.283026     -7.731616      2.155211
  H      -5.155911     -7.615940      3.520388
  H      -4.650653     -6.891360      0.583467
  H      -3.866691     -8.193254      1.511579
  H      -2.351304     -3.763230     -0.130726
  H      -4.402953     -3.505498     -0.588456
  H      -1.428994     -5.540145      1.275292
  H      -2.449685     -6.323231      0.052943
  C      -2.001300     -2.653826      2.160429
  C      -0.766778     -2.710015      1.461850
  C       0.283065     -1.866765      1.777806
  C       0.150790     -0.922747      2.809233
  C      -1.051582     -0.810116      3.479010
  C      -2.157043     -1.639861      3.173614
  C      -3.404238     -1.499613      3.875993
  O      -4.234056     -2.487382      3.986192
  C      -3.878751     -0.265743      4.507578
  F      -5.002784     -0.511864      5.238741
  S      -3.339347      1.266071      4.381774
  C      -7.161754     -5.552811      3.133973
  C      -7.890118     -6.580578      3.770338
  C      -9.191419     -6.383035      4.215225
  C      -9.821735     -5.146920      4.042032
  C      -9.147290     -4.127855      3.385965
  C      -7.832230     -4.302599      2.909515
  C      -7.135891     -3.229416      2.221780
  O      -5.869918     -3.198667      2.180210
  C      -7.791623     -2.112261      1.502167
  F      -9.104555     -2.351067      1.243187
  S      -7.078970     -0.750111      0.989854
  C      -2.650735     -4.177131      5.591107
  C      -1.333674     -3.935036      6.048740
  C      -1.089725     -3.141729      7.158835
  C      -2.149308     -2.563796      7.874456
  C      -3.451669     -2.838658      7.497799
  C      -3.736896     -3.666858      6.390253
  C      -5.078489     -4.092232      6.077757
  O      -5.427028     -4.472626      4.903907
  C      -6.132097     -4.270553      7.102810
  F      -7.329163     -4.498890      6.507258
  S      -6.019187     -4.277700      8.720922
  H      -0.615046     -3.454948      0.683819
  H       1.225204     -1.958748      1.235443
  H       0.991718     -0.287380      3.087318
  H      -1.155492     -0.085555      4.282424
  H      -7.413255     -7.538304      3.968853
  H      -9.709871     -7.196974      4.724185
  H     -10.830239     -4.979565      4.419537
  H      -9.636017     -3.164706      3.258988
  H      -0.488104     -4.306145      5.472786
  H      -0.058103     -2.933639      7.446906
  H      -1.951330     -1.898008      8.714079
  H      -4.279217     -2.393426      8.044538
  N      -4.382259     -4.305819      0.055893
  H      -4.409771     -5.101104     -0.594151
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.450041460527
  N      -3.034365     -3.521225      1.858470
  C      -3.002317     -4.266583      0.582487
  C      -2.473896     -5.647763      0.916741
  N      -3.286625     -6.204844      2.030638
  C      -4.306713     -7.174562      1.583337
  C      -5.442283     -7.149867      2.575422
  N      -5.842559     -5.756071      2.753421
  Mo     -4.410568     -4.296821      3.123028
  N      -2.879475     -4.854460      4.414685
  C      -1.797094     -5.692993      3.907868
  C      -2.421519     -6.793575      3.080091
  H      -1.236789     -6.148962      4.737246
  H      -1.074510     -5.105300      3.314251
  H      -3.046713     -7.418906      3.730944
  H      -1.655246     -7.435894      2.615262
  H      -6.283545     -7.736310      2.176745
  H      -5.145887     -7.616626      3.533161
  H      -4.671186     -6.877275      0.594386
  H      -3.868774     -8.183654      1.504442
  H      -2.321383     -3.756940     -0.116103
  H      -4.421863     -3.489988     -0.621897
  H      -1.437711     -5.540607      1.260148
  H      -2.471758     -6.328728      0.051904
  C      -2.009611     -2.647513      2.154159
  C      -0.775308     -2.697471      1.453879
  C       0.274464     -1.853980      1.769870
  C       0.144533     -0.913456      2.804204
  C      -1.055956     -0.807259      3.478015
  C      -2.160701     -1.638267      3.173339
  C      -3.402240     -1.502980      3.886089
  O      -4.233581     -2.490118      3.986533
  C      -3.870686     -0.278026      4.539425
  F      -4.982684     -0.537285      5.285212
  S      -3.340273      1.257484      4.422822
  C      -7.160673     -5.554045      3.145971
  C      -7.886469     -6.572461      3.798798
  C      -9.190274     -6.370246      4.235002
  C      -9.824849     -5.140347      4.034099
  C      -9.151631     -4.131015      3.361357
  C      -7.833113     -4.310396      2.897355
  C      -7.130792     -3.247327      2.199790
  O      -5.864939     -3.216172      2.172660
  C      -7.782880     -2.139024      1.464351
  F      -9.084844     -2.399549      1.172089
  S      -7.079271     -0.764359      0.974661
  C      -2.649503     -4.184162      5.598725
  C      -1.332174     -3.950238      6.060005
  C      -1.086311     -3.156274      7.169143
  C      -2.143977     -2.569793      7.880763
  C      -3.446905     -2.838115      7.501898
  C      -3.734695     -3.667066      6.395343
  C      -5.078797     -4.086571      6.085398
  O      -5.434265     -4.467062      4.914735
  C      -6.129504     -4.258628      7.116460
  F      -7.332453     -4.466489      6.526476
  S      -6.005410     -4.282539      8.733223
  H      -0.619347     -3.439622      0.674235
  H       1.215007     -1.944238      1.224397
  H       0.985049     -0.277550      3.082301
  H      -1.159448     -0.085591      4.284065
  H      -7.406479     -7.525091      4.014602
  H      -9.708769     -7.175866      4.757047
  H     -10.836304     -4.970563      4.402594
  H      -9.644347     -3.173226      3.209845
  H      -0.487428     -4.328068      5.487290
  H      -0.054172     -2.954432      7.459860
  H      -1.943947     -1.903267      8.719313
  H      -4.273001     -2.386274      8.045456
  N      -4.361420     -4.297209      0.010125
  H      -4.390390     -5.092600     -0.637413
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.452121359538
  N      -3.039628     -3.522575      1.855201
  C      -2.999853     -4.257851      0.570472
  C      -2.486134     -5.645944      0.907794
  N      -3.295033     -6.194045      2.030499
  C      -4.315871     -7.167294      1.586534
  C      -5.440391     -7.152098      2.591503
  N      -5.841520     -5.758957      2.766906
  Mo     -4.404351     -4.299526      3.133379
  N      -2.879366     -4.861590      4.420796
  C      -1.796659     -5.694829      3.904568
  C      -2.423792     -6.789980      3.072419
  H      -1.229125     -6.154778      4.726668
  H      -1.081719     -5.098211      3.310449
  H      -3.046881     -7.417411      3.723279
  H      -1.661596     -7.431748      2.600762
  H      -6.283863     -7.741299      2.201348
  H      -5.132780     -7.617544      3.546263
  H      -4.694589     -6.859264      0.606217
  H      -3.872289     -8.172502      1.493283
  H      -2.293231     -3.750254     -0.103091
  H      -4.439058     -3.476020     -0.645329
  H      -1.445646     -5.546771      1.241025
  H      -2.499317     -6.332618      0.047943
  C      -2.017782     -2.641125      2.149690
  C      -0.781973     -2.686244      1.451211
  C       0.266496     -1.840957      1.767516
  C       0.135773     -0.901158      2.801887
  C      -1.064153     -0.801297      3.477423
  C      -2.166668     -1.635411      3.173155
  C      -3.403490     -1.506099      3.894664
  O      -4.234847     -2.494340      3.984348
  C      -3.868778     -0.291078      4.567832
  F      -4.969367     -0.564887      5.326484
  S      -3.350146      1.248962      4.459769
  C      -7.158590     -5.554101      3.160374
  C      -7.882784     -6.561723      3.830237
  C      -9.189269     -6.353888      4.256356
  C      -9.827558     -5.130935      4.025353
  C      -9.154648     -4.132851      3.335344
  C      -7.832194     -4.317396      2.885357
  C      -7.123839     -3.265873      2.176273
  O      -5.858798     -3.232985      2.161325
  C      -7.774236     -2.168295      1.422330
  F      -9.063422     -2.452787      1.097808
  S      -7.082766     -0.780964      0.953738
  C      -2.647323     -4.193441      5.605789
  C      -1.329549     -3.968161      6.070033
  C      -1.080724     -3.173627      7.178107
  C      -2.135666     -2.578633      7.886633
  C      -3.439415     -2.840309      7.506409
  C      -3.730735     -3.669260      6.400489
  C      -5.078095     -4.080994      6.093525
  O      -5.441493     -4.460572      4.926196
  C      -6.126238     -4.244054      7.130709
  F      -7.335740     -4.425062      6.546482
  S      -5.990508     -4.289470      8.745632
  H      -0.618822     -3.428203      0.672929
  H       1.206862     -1.930639      1.221571
  H       0.974619     -0.263031      3.079966
  H      -1.169682     -0.081291      4.284745
  H      -7.399889     -7.508669      4.064894
  H      -9.708435     -7.149764      4.792585
  H     -10.842218     -4.958223      4.383621
  H      -9.650994     -3.181211      3.157730
  H      -0.485887     -4.352670      5.500279
  H      -0.047799     -2.978336      7.470601
  H      -1.932805     -1.911487      8.723981
  H      -4.263574     -2.381683      8.047297
  N      -4.340896     -4.290583     -0.029075
  H      -4.372806     -5.084384     -0.676248
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.453702642838
  N      -3.042852     -3.524787      1.852902
  C      -2.995995     -4.249191      0.558611
  C      -2.497827     -5.644872      0.898149
  N      -3.303395     -6.182877      2.029356
  C      -4.326143     -7.158737      1.588695
  C      -5.438080     -7.154068      2.607974
  N      -5.839795     -5.761754      2.783475
  Mo     -4.396361     -4.303175      3.144585
  N      -2.878570     -4.869944      4.426037
  C      -1.795201     -5.697023      3.899828
  C      -2.425119     -6.786490      3.062929
  H      -1.221064     -6.161516      4.714615
  H      -1.088036     -5.090897      3.305948
  H      -3.044649     -7.417506      3.713673
  H      -1.666786     -7.426136      2.582846
  H      -6.284264     -7.745946      2.227639
  H      -5.117248     -7.618948      3.558599
  H      -4.720334     -6.836917      0.618926
  H      -3.877850     -8.159821      1.477595
  H      -2.268233     -3.743243     -0.092702
  H      -4.454694     -3.462434     -0.656163
  H      -1.452215     -5.558828      1.218893
  H      -2.531026     -6.334751      0.041636
  C      -2.024798     -2.635453      2.147445
  C      -0.786259     -2.677307      1.453360
  C       0.259794     -1.828733      1.769844
  C       0.125418     -0.886834      2.801441
  C      -1.075005     -0.792766      3.476801
  C      -2.173997     -1.631740      3.173150
  C      -3.407439     -1.508927      3.901081
  O      -4.237464     -2.499842      3.979401
  C      -3.872925     -0.303977      4.590455
  F      -4.964225     -0.592260      5.358564
  S      -3.367242      1.240894      4.490438
  C      -7.155594     -5.552843      3.176546
  C      -7.879634     -6.549091      3.862359
  C      -9.188610     -6.334854      4.277870
  C      -9.829355     -5.118738      4.017261
  C      -9.155623     -4.132666      3.310863
  C      -7.829255     -4.322900      2.874956
  C      -7.115334     -3.284114      2.152891
  O      -5.851746     -3.248234      2.146235
  C      -7.766535     -2.198859      1.378677
  F      -9.039695     -2.511518      1.019751
  S      -7.090016     -0.799420      0.928069
  C      -2.644424     -4.203998      5.612410
  C      -1.326140     -3.986731      6.078619
  C      -1.073832     -3.191786      7.185703
  C      -2.125701     -2.589554      7.892430
  C      -3.430373     -2.845499      7.511827
  C      -3.725593     -3.673467      6.405900
  C      -5.076631     -4.076259      6.101932
  O      -5.448539     -4.453631      4.937925
  C      -6.122474     -4.228989      7.145202
  F      -7.338649     -4.377169      6.566838
  S      -5.974708     -4.302634      8.757485
  H      -0.614178     -3.421525      0.679146
  H       1.201251     -1.918870      1.225787
  H       0.961443     -0.244770      3.078995
  H      -1.184638     -0.072987      4.283875
  H      -7.394542     -7.490364      4.115682
  H      -9.709227     -7.120231      4.828093
  H     -10.847051     -4.942593      4.365158
  H      -9.654528     -3.187222      3.108031
  H      -0.483633     -4.377036      5.511223
  H      -0.039986     -3.002511      7.478995
  H      -1.919697     -1.922029      8.728651
  H      -4.252454     -2.381064      8.051026
  N      -4.321244     -4.285686     -0.060262
  H      -4.356723     -5.075654     -0.709932
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.454879816047
  N      -3.042959     -3.528365      1.851450
  C      -2.990068     -4.242243      0.547846
  C      -2.507415     -5.645479      0.888730
  N      -3.310718     -6.172686      2.027723
  C      -4.336413     -7.149914      1.590150
  C      -5.435024     -7.156292      2.624077
  N      -5.836909     -5.764902      2.802702
  Mo     -4.386267     -4.308242      3.155632
  N      -2.876757     -4.878528      4.430599
  C      -1.792682     -5.699463      3.894815
  C      -2.425345     -6.783551      3.053320
  H      -1.213103     -6.168634      4.702925
  H      -1.092702     -5.084298      3.301711
  H      -3.040329     -7.419249      3.703701
  H      -1.670262     -7.419799      2.564253
  H      -6.284128     -7.750516      2.253972
  H      -5.099941     -7.621517      3.569570
  H      -4.746361     -6.811998      0.632481
  H      -3.884791     -8.146798      1.458572
  H      -2.246622     -3.737069     -0.085678
  H      -4.468417     -3.448900     -0.652679
  H      -1.456486     -5.576843      1.195583
  H      -2.564043     -6.336198      0.034247
  C      -2.029396     -2.631505      2.146962
  C      -0.787432     -2.671741      1.458822
  C       0.255258     -1.818542      1.774855
  C       0.114863     -0.871888      2.801048
  C      -1.086797     -0.782574      3.474796
  C      -2.181332     -1.627883      3.172514
  C      -3.413020     -1.511627      3.904097
  O      -4.240546     -2.506535      3.971063
  C      -3.881863     -0.316350      4.605549
  F      -4.966893     -0.618106      5.378885
  S      -3.388055      1.233065      4.514720
  C      -7.151514     -5.551000      3.193041
  C      -7.877978     -6.536315      3.891418
  C      -9.189262     -6.314914      4.295637
  C      -9.830380     -5.104464      4.008190
  C      -9.153829     -4.130309      3.288382
  C      -7.823598     -4.326822      2.866836
  C      -7.105262     -3.301628      2.130821
  O      -5.843674     -3.261647      2.126879
  C      -7.761418     -2.229826      1.336960
  F      -9.020151     -2.570022      0.954562
  S      -7.108880     -0.812505      0.912263
  C      -2.640967     -4.214233      5.618439
  C      -1.322326     -4.003204      6.085686
  C      -1.066901     -3.207932      7.192021
  C      -2.116050     -2.600716      7.898136
  C      -3.421495     -2.852688      7.517760
  C      -3.720032     -3.678829      6.411103
  C      -5.074739     -4.072513      6.109676
  O      -5.455090     -4.446696      4.948919
  C      -6.118542     -4.214703      7.158808
  F      -7.341227     -4.322656      6.586607
  S      -5.958862     -4.322515      8.767399
  H      -0.606119     -3.420392      0.690947
  H       1.198824     -1.909930      1.234625
  H       0.947139     -0.224334      3.077145
  H      -1.201992     -0.061356      4.279907
  H      -7.392275     -7.472797      4.161689
  H      -9.712827     -7.089953      4.857680
  H     -10.850959     -4.924408      4.345485
  H      -9.653485     -3.190231      3.062404
  H      -0.480725     -4.397906      5.520097
  H      -0.032219     -3.023376      7.485435
  H      -1.907344     -1.933214      8.733641
  H      -4.241889     -2.384498      8.056425
  N      -4.302696     -4.282916     -0.082706
  H      -4.341845     -5.065679     -0.739087
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.455685016690
  N      -3.041131     -3.531845      1.851637
  C      -2.984021     -4.236031      0.539864
  C      -2.515645     -5.646317      0.880130
  N      -3.317826     -6.163466      2.025563
  C      -4.347274     -7.140297      1.590035
  C      -5.433187     -7.157729      2.637510
  N      -5.834209     -5.767277      2.823475
  Mo     -4.375528     -4.314035      3.166161
  N      -2.874596     -4.886327      4.434443
  C      -1.790385     -5.702140      3.889910
  C      -2.426118     -6.781143      3.044171
  H      -1.206896     -6.176164      4.692303
  H      -1.096181     -5.079479      3.297890
  H      -3.036363     -7.422081      3.693697
  H      -1.673599     -7.413300      2.546388
  H      -6.285283     -7.753111      2.276352
  H      -5.084578     -7.625072      3.577021
  H      -4.771535     -6.785125      0.644855
  H      -3.894089     -8.133192      1.436907
  H      -2.230753     -3.730336     -0.081399
  H      -4.481963     -3.432044     -0.632740
  H      -1.459921     -5.597598      1.173112
  H      -2.596805     -6.335352      0.026329
  C      -2.032347     -2.628346      2.148518
  C      -0.787109     -2.668145      1.466204
  C       0.251719     -1.809536      1.780776
  C       0.104193     -0.856625      2.800048
  C      -1.098785     -0.771006      3.471897
  C      -2.188573     -1.623425      3.172179
  C      -3.419842     -1.513877      3.905328
  O      -4.243941     -2.513791      3.961398
  C      -3.894333     -0.328017      4.615891
  F      -4.977691     -0.641877      5.388273
  S      -3.410617      1.225527      4.536632
  C      -7.147485     -5.548045      3.209624
  C      -7.878160     -6.524832      3.915599
  C      -9.189937     -6.295512      4.312798
  C      -9.828381     -5.087051      4.008798
  C      -9.148408     -4.122903      3.279491
  C      -7.816426     -4.326923      2.865531
  C      -7.095479     -3.315214      2.114190
  O      -5.836118     -3.271591      2.105336
  C      -7.758887     -2.256859      1.301798
  F      -8.983096     -2.643365      0.858271
  S      -7.118888     -0.836176      0.875064
  C      -2.637534     -4.223349      5.623826
  C      -1.318685     -4.016389      6.091046
  C      -1.060809     -3.221280      7.197250
  C      -2.107864     -2.611910      7.904147
  C      -3.413896     -2.861805      7.524485
  C      -3.714900     -3.685315      6.416374
  C      -5.073066     -4.070499      6.116915
  O      -5.461461     -4.440557      4.959204
  C      -6.114976     -4.203513      7.171510
  F      -7.342833     -4.270105      6.605479
  S      -5.943707     -4.356620      8.774527
  H      -0.598030     -3.422461      0.705709
  H       1.197798     -1.902304      1.245171
  H       0.932308     -0.202663      3.073578
  H      -1.219807     -0.047044      4.273733
  H      -7.393661     -7.458897      4.196888
  H      -9.716925     -7.061968      4.883420
  H     -10.849888     -4.901975      4.340460
  H      -9.646237     -3.185363      3.039259
  H      -0.477762     -4.413745      5.526369
  H      -0.025450     -3.039840      7.490229
  H      -1.897173     -1.945218      8.739754
  H      -4.233133     -2.392422      8.064028
  N      -4.288453     -4.279627     -0.094799
  H      -4.330927     -5.050379     -0.763578
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.456322914463
  N      -3.033961     -3.538930      1.851398
  C      -2.973371     -4.236359      0.534117
  C      -2.517781     -5.652309      0.873838
  N      -3.320654     -6.159215      2.024322
  C      -4.353787     -7.134876      1.590432
  C      -5.429121     -7.161692      2.648810
  N      -5.828485     -5.771994      2.843478
  Mo     -4.361826     -4.322740      3.173487
  N      -2.870782     -4.893310      4.437679
  C      -1.786493     -5.706068      3.887628
  C      -2.424626     -6.781587      3.038995
  H      -1.201297     -6.183749      4.686616
  H      -1.095932     -5.078595      3.296532
  H      -3.031051     -7.426887      3.687561
  H      -1.673503     -7.410163      2.534962
  H      -6.283701     -7.757554      2.294658
  H      -5.069408     -7.631553      3.582828
  H      -4.789402     -6.764070      0.656327
  H      -3.900369     -8.124344      1.418100
  H      -2.215176     -3.729697     -0.080464
  H      -4.489458     -3.418334     -0.600449
  H      -1.458332     -5.623959      1.154552
  H      -2.622163     -6.338639      0.020418
  C      -2.030610     -2.628919      2.149390
  C      -0.781863     -2.669619      1.473444
  C       0.252412     -1.804685      1.785656
  C       0.096189     -0.843750      2.796054
  C      -1.108614     -0.760331      3.464858
  C      -2.193267     -1.620565      3.168581
  C      -3.425763     -1.517194      3.900535
  O      -4.245379     -2.522976      3.947003
  C      -3.907766     -0.339991      4.616990
  F      -4.991632     -0.664636      5.385691
  S      -3.430036      1.216602      4.553607
  C      -7.141041     -5.547193      3.221800
  C      -7.880334     -6.517241      3.928831
  C      -9.193517     -6.279799      4.315236
  C      -9.827093     -5.071598      3.996803
  C      -9.139789     -4.116143      3.264111
  C      -7.804595     -4.327217      2.863453
  C      -7.082835     -3.328708      2.098079
  O      -5.826111     -3.280887      2.078040
  C      -7.760641     -2.283071      1.273576
  F      -8.988314     -2.682156      0.853054
  S      -7.174280     -0.823886      0.910440
  C      -2.633852     -4.229452      5.627705
  C      -1.315414     -4.023563      6.094905
  C      -1.057033     -3.227010      7.200356
  C      -2.103461     -2.617053      7.907185
  C      -3.409490     -2.867613      7.527891
  C      -3.710752     -3.689639      6.418721
  C      -5.071618     -4.067974      6.120104
  O      -5.466344     -4.435577      4.965607
  C      -6.112427     -4.191383      7.179311
  F      -7.344622     -4.205607      6.620446
  S      -5.931909     -4.384348      8.776258
  H      -0.586138     -3.431105      0.721799
  H       1.201630     -1.899022      1.255938
  H       0.919674     -0.182601      3.066253
  H      -1.236103     -0.031915      4.261661
  H      -7.399800     -7.450739      4.219100
  H      -9.727005     -7.039407      4.888983
  H     -10.850700     -4.881913      4.319097
  H      -9.633889     -3.179989      3.009118
  H      -0.474373     -4.422816      5.531766
  H      -0.021496     -3.046389      7.493119
  H      -1.892453     -1.950347      8.742635
  H      -4.228766     -2.398802      8.068077
  N      -4.273456     -4.281466     -0.099526
  H      -4.318188     -5.035979     -0.785324
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.456963755432
  N      -3.026239     -3.545132      1.851937
  C      -2.963768     -4.239665      0.533008
  C      -2.517217     -5.658982      0.871746
  N      -3.322379     -6.158015      2.024793
  C      -4.359029     -7.130930      1.590610
  C      -5.427695     -7.164904      2.655418
  N      -5.823513     -5.775687      2.862145
  Mo     -4.349531     -4.330749      3.178637
  N      -2.866279     -4.896716      4.440391
  C      -1.783493     -5.710552      3.888141
  C      -2.424870     -6.783678      3.038400
  H      -1.199210     -6.191207      4.686115
  H      -1.093036     -5.082727      3.297368
  H      -3.029680     -7.431216      3.686059
  H      -1.674683     -7.410635      2.531130
  H      -6.284544     -7.758771      2.303717
  H      -5.061848     -7.639720      3.584482
  H      -4.801170     -6.747808      0.664438
  H      -3.906988     -8.118272      1.403609
  H      -2.204650     -3.733071     -0.080890
  H      -4.495934     -3.403263     -0.558858
  H      -1.455671     -5.646863      1.144807
  H      -2.638196     -6.342387      0.018208
  C      -2.028637     -2.628198      2.148516
  C      -0.777893     -2.669080      1.475999
  C       0.250402     -1.794784      1.781228
  C       0.084916     -0.823503      2.780203
  C      -1.120617     -0.742495      3.447966
  C      -2.198690     -1.614085      3.160599
  C      -3.432124     -1.517639      3.892238
  O      -4.246439     -2.529711      3.932356
  C      -3.921886     -0.348222      4.613133
  F      -5.010564     -0.681590      5.372628
  S      -3.446625      1.210319      4.569287
  C      -7.135533     -5.545564      3.232049
  C      -7.884937     -6.513261      3.932886
  C      -9.196540     -6.266626      4.317035
  C      -9.821106     -5.052231      4.001387
  C      -9.126445     -4.101464      3.270771
  C      -7.791755     -4.321665      2.871733
  C      -7.071780     -3.335044      2.090984
  O      -5.817371     -3.287259      2.051255
  C      -7.764410     -2.298495      1.260493
  F      -8.961740     -2.736409      0.795228
  S      -7.205167     -0.826105      0.914535
  C      -2.630479     -4.233711      5.632025
  C      -1.312815     -4.029596      6.100589
  C      -1.055316     -3.237499      7.209891
  C      -2.102165     -2.632038      7.919599
  C      -3.407778     -2.881279      7.537812
  C      -3.707952     -3.696254      6.423173
  C      -5.071141     -4.066775      6.122476
  O      -5.470915     -4.430453      4.970107
  C      -6.112244     -4.182563      7.184398
  F      -7.346183     -4.136954      6.632510
  S      -5.926405     -4.429098      8.772595
  H      -0.577525     -3.438640      0.733869
  H       1.201852     -1.889007      1.255508
  H       0.902634     -0.152292      3.043101
  H      -1.254636     -0.006044      4.236192
  H      -7.411028     -7.450582      4.221993
  H      -9.736625     -7.023203      4.888666
  H     -10.843625     -4.856154      4.323187
  H      -9.613581     -3.161609      3.015035
  H      -0.471336     -4.428170      5.537530
  H      -0.019987     -3.058741      7.504492
  H      -1.892116     -1.971242      8.760047
  H      -4.227797     -2.417371      8.081334
  N      -4.263448     -4.283101     -0.096626
  H      -4.308373     -5.015856     -0.805181
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.457705012976
  N      -3.015092     -3.553391      1.853454
  C      -2.952409     -4.250839      0.538900
  C      -2.510740     -5.670443      0.874772
  N      -3.320623     -6.164961      2.026901
  C      -4.359944     -7.133712      1.590431
  C      -5.428821     -7.170189      2.654572
  N      -5.818384     -5.780871      2.874711
  Mo     -4.338048     -4.341104      3.177955
  N      -2.861570     -4.897822      4.441483
  C      -1.781305     -5.717614      3.892592
  C      -2.425792     -6.790939      3.044357
  H      -1.201227     -6.199048      4.693341
  H      -1.086538     -5.095437      3.300972
  H      -3.032291     -7.437362      3.691407
  H      -1.675263     -7.419148      2.539023
  H      -6.287197     -7.759018      2.298605
  H      -5.065217     -7.651717      3.580962
  H      -4.800600     -6.745007      0.665697
  H      -3.910911     -8.121435      1.398093
  H      -2.197717     -3.745521     -0.082268
  H      -4.494901     -3.385927     -0.500989
  H      -1.449051     -5.668318      1.147216
  H      -2.638141     -6.350855      0.019766
  C      -2.023358     -2.629711      2.146896
  C      -0.771284     -2.671741      1.476498
  C       0.251525     -1.789029      1.774234
  C       0.077695     -0.808816      2.763002
  C      -1.128260     -0.728673      3.430089
  C      -2.201441     -1.609084      3.151134
  C      -3.437032     -1.518954      3.881030
  O      -4.245458     -2.537237      3.916925
  C      -3.935654     -0.357247      4.605908
  F      -5.035064     -0.698645      5.347442
  S      -3.462376      1.203085      4.587834
  C      -7.129815     -5.546086      3.235399
  C      -7.892571     -6.517004      3.919401
  C      -9.200659     -6.261202      4.307006
  C      -9.812242     -5.034376      4.011401
  C      -9.108325     -4.083016      3.292030
  C      -7.776233     -4.312593      2.888136
  C      -7.061717     -3.333647      2.094726
  O      -5.809762     -3.289702      2.023152
  C      -7.774111     -2.297190      1.275510
  F      -8.943966     -2.764288      0.771977
  S      -7.243384     -0.808664      0.961223
  C      -2.628101     -4.232930      5.632790
  C      -1.311622     -4.023967      6.100869
  C      -1.057517     -3.231569      7.211095
  C      -2.106794     -2.631706      7.921771
  C      -3.411379     -2.885536      7.539285
  C      -3.707948     -3.698749      6.422455
  C      -5.072076     -4.065714      6.119204
  O      -5.474471     -4.429636      4.969475
  C      -6.115350     -4.173489      7.181928
  F      -7.347563     -4.080304      6.633723
  S      -5.929465     -4.496467      8.755431
  H      -0.569794     -3.449445      0.743333
  H       1.205031     -1.882564      1.252175
  H       0.890643     -0.129313      3.019380
  H      -1.266689      0.015396      4.210202
  H      -7.429177     -7.463206      4.196236
  H      -9.748844     -7.020150      4.867689
  H     -10.831759     -4.831679      4.338358
  H      -9.584957     -3.134393      3.047953
  H      -0.469101     -4.420037      5.537450
  H      -0.023009     -3.048681      7.505928
  H      -1.899743     -1.972296      8.764025
  H      -4.233277     -2.426875      8.084597
  N      -4.257900     -4.286904     -0.082464
  H      -4.297413     -4.987588     -0.823553
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.458339626050
  N      -3.003910     -3.563595      1.853651
  C      -2.941379     -4.267343      0.547262
  C      -2.500922     -5.684588      0.878848
  N      -3.315963     -6.178053      2.028422
  C      -4.355738     -7.143338      1.587992
  C      -5.430531     -7.178835      2.645530
  N      -5.813943     -5.788960      2.875842
  Mo     -4.329539     -4.353641      3.169960
  N      -2.859140     -4.898504      4.439660
  C      -1.780698     -5.725783      3.898050
  C      -2.426288     -6.801599      3.052621
  H      -1.205942     -6.205389      4.703930
  H      -1.079775     -5.111774      3.305180
  H      -3.036818     -7.444463      3.699400
  H      -1.674329     -7.432886      2.553028
  H      -6.288796     -7.761888      2.280299
  H      -5.075673     -7.666544      3.571967
  H      -4.788495     -6.755770      0.658922
  H      -3.909440     -8.133213      1.399495
  H      -2.192606     -3.764715     -0.084058
  H      -4.489204     -3.369609     -0.441061
  H      -1.440443     -5.684021      1.156316
  H      -2.624816     -6.363466      0.022128
  C      -2.017748     -2.633206      2.143505
  C      -0.764834     -2.674060      1.474189
  C       0.252289     -1.783339      1.765846
  C       0.070450     -0.797226      2.747263
  C      -1.135904     -0.719346      3.413880
  C      -2.203880     -1.607882      3.141704
  C      -3.441381     -1.523797      3.869837
  O      -4.244388     -2.547058      3.901997
  C      -3.945378     -0.369292      4.600726
  F      -5.052217     -0.717454      5.329420
  S      -3.463620      1.189070      4.619659
  C      -7.124487     -5.551454      3.230008
  C      -7.899443     -6.528855      3.893376
  C      -9.202817     -6.266180      4.289585
  C      -9.801624     -5.025480      4.024159
  C      -9.089854     -4.069688      3.320056
  C      -7.761948     -4.306633      2.905208
  C      -7.054882     -3.329183      2.104814
  O      -5.805895     -3.291024      1.996624
  C      -7.786689     -2.283886      1.310924
  F      -8.934997     -2.765845      0.774299
  S      -7.281140     -0.778793      1.042644
  C      -2.628620     -4.230092      5.628964
  C      -1.313750     -4.014445      6.097220
  C      -1.065006     -3.220383      7.207632
  C      -2.118185     -2.627841      7.918840
  C      -3.421183     -2.888570      7.535576
  C      -3.711747     -3.699183      6.415481
  C      -5.074902     -4.065575      6.109265
  O      -5.478184     -4.435040      4.963160
  C      -6.119433     -4.164243      7.173491
  F      -7.348030     -3.981765      6.641414
  S      -5.928500     -4.499724      8.742752
  H      -0.563127     -3.457458      0.747345
  H       1.207270     -1.873586      1.246003
  H       0.878663     -0.110309      2.998832
  H      -1.278586      0.030877      4.187441
  H      -7.447109     -7.485454      4.151706
  H      -9.757808     -7.030915      4.835498
  H     -10.816806     -4.817887      4.361100
  H      -9.555548     -3.110577      3.095947
  H      -0.469793     -4.407600      5.533708
  H      -0.031909     -3.031375      7.503386
  H      -1.915516     -1.969293      8.762705
  H      -4.246157     -2.437850      8.083439
  N      -4.254892     -4.292128     -0.066697
  H      -4.279913     -4.953294     -0.845073
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.459012414883
  N      -2.991656     -3.575257      1.851713
  C      -2.927782     -4.286831      0.554536
  C      -2.489560     -5.701417      0.885699
  N      -3.310572     -6.191835      2.033375
  C      -4.350114     -7.154367      1.588014
  C      -5.433273     -7.186350      2.636403
  N      -5.810971     -5.795156      2.872262
  Mo     -4.321550     -4.364358      3.159423
  N      -2.859644     -4.898023      4.439776
  C      -1.782700     -5.734535      3.908413
  C      -2.428315     -6.812893      3.065664
  H      -1.214272     -6.211280      4.720611
  H      -1.074718     -5.129146      3.314997
  H      -3.045500     -7.449592      3.712354
  H      -1.675684     -7.449666      2.573959
  H      -6.290894     -7.763454      2.260474
  H      -5.089831     -7.679183      3.564371
  H      -4.772135     -6.769941      0.652663
  H      -3.906120     -8.147031      1.407678
  H      -2.180434     -3.790549     -0.084227
  H      -4.481054     -3.359524     -0.389386
  H      -1.430899     -5.697974      1.170788
  H      -2.606143     -6.382247      0.029627
  C      -2.010834     -2.637197      2.136974
  C      -0.757439     -2.675084      1.468318
  C       0.253586     -1.775510      1.753217
  C       0.063704     -0.783653      2.727209
  C      -1.143107     -0.709337      3.393624
  C      -2.204688     -1.607383      3.129257
  C      -3.442842     -1.528551      3.857616
  O      -4.241539     -2.555568      3.885876
  C      -3.949587     -0.380748      4.595807
  F      -5.070110     -0.731781      5.303818
  S      -3.463923      1.176244      4.643621
  C      -7.119869     -5.553957      3.224135
  C      -7.905055     -6.535870      3.870986
  C      -9.203285     -6.266181      4.277556
  C      -9.790462     -5.013653      4.040082
  C      -9.072158     -4.054553      3.348431
  C      -7.748909     -4.298709      2.921481
  C      -7.048503     -3.321389      2.116474
  O      -5.803673     -3.291483      1.971724
  C      -7.796207     -2.262944      1.352348
  F      -8.933927     -2.746786      0.796329
  S      -7.322770     -0.737723      1.154390
  C      -2.631850     -4.224661      5.625853
  C      -1.318355     -4.006782      6.096376
  C      -1.073646     -3.209006      7.204938
  C      -2.129458     -2.616738      7.912749
  C      -3.431235     -2.880438      7.527653
  C      -3.717345     -3.692754      6.407459
  C      -5.078998     -4.059023      6.098005
  O      -5.482184     -4.437614      4.956223
  C      -6.127119     -4.147839      7.162160
  F      -7.352551     -3.961817      6.626079
  S      -5.941234     -4.558046      8.712880
  H      -0.553699     -3.463008      0.746954
  H       1.209337     -1.861510      1.234088
  H       0.866505     -0.088424      2.973432
  H      -1.291293      0.047574      4.159863
  H      -7.463379     -7.501889      4.111781
  H      -9.764031     -7.035548      4.811036
  H     -10.801062     -4.801558      4.387691
  H      -9.527657     -3.086233      3.142894
  H      -0.473678     -4.401898      5.535138
  H      -0.041676     -3.016997      7.502735
  H      -1.929651     -1.956469      8.755887
  H      -4.257934     -2.431066      8.074265
  N      -4.246273     -4.300284     -0.058608
  H      -4.249663     -4.917849     -0.873750
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.459610416782
  N      -2.980267     -3.586791      1.846859
  C      -2.911380     -4.303306      0.555721
  C      -2.477220     -5.717060      0.891943
  N      -3.305077     -6.201781      2.038267
  C      -4.344585     -7.161520      1.585212
  C      -5.435095     -7.192922      2.625522
  N      -5.808488     -5.800922      2.866979
  Mo     -4.312152     -4.374497      3.150016
  N      -2.861310     -4.901635      4.441889
  C      -1.785647     -5.747067      3.919916
  C      -2.431198     -6.824625      3.076587
  H      -1.223938     -6.223293      4.737017
  H      -1.071213     -5.147223      3.328471
  H      -3.056463     -7.455029      3.721870
  H      -1.679799     -7.467450      2.591117
  H      -6.292555     -7.763684      2.239428
  H      -5.101344     -7.692318      3.553502
  H      -4.757375     -6.774766      0.646616
  H      -3.901567     -8.155419      1.408707
  H      -2.158893     -3.815243     -0.083765
  H      -4.477902     -3.359657     -0.351750
  H      -1.420298     -5.710380      1.184171
  H      -2.588074     -6.402467      0.039047
  C      -2.006365     -2.638600      2.127416
  C      -0.753164     -2.670819      1.458773
  C       0.251299     -1.761672      1.736613
  C       0.053822     -0.765202      2.704080
  C      -1.152932     -0.697367      3.371795
  C      -2.207558     -1.605690      3.115085
  C      -3.444748     -1.534605      3.847551
  O      -4.238450     -2.566186      3.869770
  C      -3.956798     -0.396684      4.596173
  F      -5.086401     -0.757604      5.286812
  S      -3.479962      1.162490      4.667914
  C      -7.115084     -5.556147      3.221635
  C      -7.907302     -6.540899      3.856796
  C      -9.201695     -6.265807      4.271340
  C      -9.780992     -5.005626      4.052874
  C      -9.058118     -4.044330      3.369957
  C      -7.737915     -4.293448      2.935510
  C      -7.042929     -3.316888      2.126956
  O      -5.803160     -3.295659      1.950275
  C      -7.803279     -2.243480      1.393053
  F      -8.926817     -2.727612      0.810043
  S      -7.364326     -0.700883      1.276157
  C      -2.635550     -4.224684      5.625810
  C      -1.323020     -4.010178      6.101278
  C      -1.080618     -3.210426      7.208687
  C      -2.137384     -2.613342      7.911376
  C      -3.438282     -2.873694      7.521868
  C      -3.722008     -3.687607      6.401713
  C      -5.082682     -4.050963      6.088878
  O      -5.486086     -4.438841      4.951837
  C      -6.135538     -4.128966      7.152827
  F      -7.354136     -3.900415      6.620027
  S      -5.956593     -4.575798      8.693085
  H      -0.543814     -3.461578      0.741926
  H       1.207044     -1.843123      1.216701
  H       0.850588     -0.061093      2.944883
  H      -1.307254      0.064271      4.131938
  H      -7.473574     -7.513863      4.083623
  H      -9.766774     -7.038178      4.795997
  H     -10.788771     -4.791054      4.407058
  H      -9.506984     -3.070208      3.175550
  H      -0.477880     -4.410011      5.544188
  H      -0.049324     -3.020553      7.510351
  H      -1.938550     -1.952383      8.754230
  H      -4.265415     -2.420880      8.064898
  N      -4.228771     -4.311668     -0.064553
  H      -4.207453     -4.885295     -0.911855
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.460260775082
  N      -2.971595     -3.597310      1.838194
  C      -2.894582     -4.319935      0.552934
  C      -2.463041     -5.732460      0.901742
  N      -3.298832     -6.210640      2.045317
  C      -4.337699     -7.168171      1.582513
  C      -5.438322     -7.197002      2.611779
  N      -5.809628     -5.804252      2.852838
  Mo     -4.306568     -4.380452      3.138316
  N      -2.865405     -4.906567      4.444427
  C      -1.790585     -5.761558      3.933860
  C      -2.435640     -6.837227      3.089075
  H      -1.236689     -6.237356      4.756310
  H      -1.069054     -5.166344      3.346152
  H      -3.071597     -7.459006      3.732614
  H      -1.687169     -7.488339      2.610584
  H      -6.294945     -7.761669      2.214320
  H      -5.116799     -7.701652      3.541299
  H      -4.738363     -6.779834      0.639251
  H      -3.894696     -8.163360      1.413539
  H      -2.132759     -3.841866     -0.082647
  H      -4.480052     -3.376167     -0.335656
  H      -1.409005     -5.715458      1.205049
  H      -2.562440     -6.426771      0.054998
  C      -2.004290     -2.638336      2.113875
  C      -0.751702     -2.662569      1.445238
  C       0.246137     -1.743771      1.717022
  C       0.041673     -0.743724      2.678957
  C      -1.164857     -0.684618      3.348469
  C      -2.211180     -1.604390      3.098985
  C      -3.445499     -1.539771      3.837551
  O      -4.235811     -2.574378      3.854802
  C      -3.958547     -0.409987      4.597217
  F      -5.077634     -0.785009      5.299873
  S      -3.474295      1.144857      4.704908
  C      -7.114112     -5.558998      3.215375
  C      -7.907156     -6.547828      3.843128
  C      -9.199743     -6.273110      4.264310
  C      -9.777816     -5.010132      4.058882
  C      -9.054469     -4.044188      3.383229
  C      -7.735681     -4.292219      2.943680
  C      -7.044836     -3.310893      2.139626
  O      -5.808778     -3.297408      1.939363
  C      -7.810891     -2.214967      1.444185
  F      -8.920576     -2.688279      0.826858
  S      -7.399447     -0.661451      1.421006
  C      -2.640361     -4.226565      5.626013
  C      -1.327978     -4.019268      6.107727
  C      -1.085733     -3.217487      7.213082
  C      -2.141614     -2.610310      7.909285
  C      -3.442077     -2.863138      7.515173
  C      -3.725957     -3.679519      6.396160
  C      -5.085568     -4.038862      6.080961
  O      -5.489052     -4.437434      4.949036
  C      -6.145438     -4.099705      7.143144
  F      -7.356073     -3.841350      6.608032
  S      -5.976964     -4.556747      8.680583
  H      -0.532747     -3.453172      0.730952
  H       1.200978     -1.820458      1.194737
  H       0.831863     -0.030556      2.914818
  H      -1.326589      0.080227      4.103924
  H      -7.476541     -7.524779      4.058215
  H      -9.765284     -7.049544      4.782563
  H     -10.784673     -4.797544      4.416882
  H      -9.502073     -3.067484      3.196955
  H      -0.482876     -4.426323      5.556116
  H      -0.054609     -3.033593      7.519200
  H      -1.941392     -1.947774      8.750623
  H      -4.268366     -2.402442      8.052884
  N      -4.207744     -4.330446     -0.082770
  H      -4.151702     -4.863463     -0.955395
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.460722012724
  N      -2.964149     -3.604807      1.830327
  C      -2.877187     -4.332494      0.549861
  C      -2.448387     -5.744476      0.912055
  N      -3.292652     -6.216502      2.050941
  C      -4.332299     -7.170819      1.578517
  C      -5.441048     -7.198035      2.598604
  N      -5.810882     -5.805259      2.840033
  Mo     -4.301032     -4.384163      3.129564
  N      -2.867178     -4.915079      4.446478
  C      -1.793406     -5.777848      3.945534
  C      -2.439669     -6.849704      3.098009
  H      -1.247778     -6.255194      4.772444
  H      -1.064869     -5.186139      3.362866
  H      -3.085462     -7.464259      3.738891
  H      -1.694924     -7.508123      2.624079
  H      -6.297101     -7.757336      2.191864
  H      -5.129494     -7.707783      3.528872
  H      -4.722899     -6.778111      0.632813
  H      -3.889613     -8.166638      1.413494
  H      -2.107311     -3.861537     -0.080351
  H      -4.485728     -3.398426     -0.321152
  H      -1.397194     -5.719955      1.225193
  H      -2.538866     -6.445791      0.070225
  C      -2.003417     -2.636133      2.102966
  C      -0.750609     -2.654759      1.436045
  C       0.241469     -1.727813      1.702928
  C       0.030490     -0.723976      2.659081
  C      -1.176067     -0.671929      3.329460
  C      -2.215399     -1.601309      3.085910
  C      -3.447490     -1.542901      3.829197
  O      -4.234039     -2.581529      3.841244
  C      -3.965658     -0.420820      4.595770
  F      -5.110188     -0.795996      5.258456
  S      -3.505252      1.141517      4.698870
  C      -7.112829     -5.560408      3.211592
  C      -7.904939     -6.552746      3.834636
  C      -9.196467     -6.279778      4.260954
  C      -9.774993     -5.015677      4.064733
  C      -9.052180     -4.045200      3.395109
  C      -7.734080     -4.290558      2.951850
  C      -7.046733     -3.303726      2.153621
  O      -5.813958     -3.296971      1.933001
  C      -7.816373     -2.186366      1.495207
  F      -8.905122     -2.647112      0.832560
  S      -7.430456     -0.628630      1.564154
  C      -2.642374     -4.234075      5.626921
  C      -1.329792     -4.034918      6.114080
  C      -1.086266     -3.233579      7.218870
  C      -2.140270     -2.618182      7.911627
  C      -3.440552     -2.863085      7.514076
  C      -3.726157     -3.677807      6.393861
  C      -5.086132     -4.029242      6.076941
  O      -5.490779     -4.434582      4.949490
  C      -6.152341     -4.069929      7.137434
  F      -7.352517     -3.768394      6.603003
  S      -5.994819     -4.525773      8.675551
  H      -0.520984     -3.445570      0.725396
  H       1.195992     -1.802189      1.179796
  H       0.814861     -0.003112      2.890826
  H      -1.344556      0.095110      4.081247
  H      -7.475434     -7.532010      4.040653
  H      -9.761143     -7.059454      4.775284
  H     -10.781503     -4.805624      4.425140
  H      -9.500228     -3.067166      3.215739
  H      -0.484779     -4.447600      5.566726
  H      -0.054939     -3.056804      7.528524
  H      -1.937580     -1.956014      8.752633
  H      -4.265720     -2.396279      8.048545
  N      -4.185403     -4.351034     -0.101512
  H      -4.096713     -4.843688     -0.995118
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.461073761675
  N      -2.955745     -3.613530      1.825166
  C      -2.859483     -4.346487      0.550233
  C      -2.434029     -5.757729      0.920579
  N      -3.287545     -6.223866      2.054411
  C      -4.329163     -7.173854      1.574391
  C      -5.442456     -7.201257      2.589115
  N      -5.808869     -5.808555      2.836288
  Mo     -4.292499     -4.392136      3.123687
  N      -2.867413     -4.924251      4.448123
  C      -1.795202     -5.794234      3.956031
  C      -2.443661     -6.862721      3.105961
  H      -1.258604     -6.273712      4.787644
  H      -1.059159     -5.207686      3.377697
  H      -3.096841     -7.472661      3.743656
  H      -1.700926     -7.526067      2.635824
  H      -6.298399     -7.755914      2.175836
  H      -5.137361     -7.716338      3.518663
  H      -4.713424     -6.774933      0.628666
  H      -3.888020     -8.170031      1.407967
  H      -2.087175     -3.879147     -0.079302
  H      -4.487828     -3.416838     -0.286302
  H      -1.384745     -5.734380      1.239971
  H      -2.521679     -6.461066      0.080063
  C      -2.003877     -2.634242      2.093896
  C      -0.750168     -2.648709      1.428896
  C       0.233634     -1.710631      1.687507
  C       0.012623     -0.699440      2.633410
  C      -1.193790     -0.653475      3.304485
  C      -2.224341     -1.595057      3.070314
  C      -3.454948     -1.545691      3.816571
  O      -4.233444     -2.591912      3.825035
  C      -3.980105     -0.433558      4.590483
  F      -5.112466     -0.826460      5.265681
  S      -3.516409      1.125410      4.729886
  C      -7.107851     -5.560637      3.212055
  C      -7.905093     -6.553281      3.828935
  C      -9.194045     -6.276017      4.259597
  C      -9.766703     -5.007383      4.073636
  C      -9.039940     -4.036353      3.409877
  C      -7.723544     -4.285276      2.962828
  C      -7.039638     -3.299577      2.162039
  O      -5.812391     -3.301178      1.915297
  C      -7.815872     -2.168815      1.530965
  F      -8.876379     -2.621991      0.819602
  S      -7.458184     -0.610917      1.677066
  C      -2.644922     -4.239448      5.626606
  C      -1.333327     -4.042852      6.117673
  C      -1.090957     -3.239715      7.221317
  C      -2.145017     -2.620204      7.910637
  C      -3.444489     -2.862558      7.509984
  C      -3.729076     -3.677370      6.389380
  C      -5.089888     -4.022797      6.070801
  O      -5.494778     -4.434028      4.947588
  C      -6.160314     -4.047136      7.130149
  F      -7.349188     -3.702597      6.597914
  S      -6.017448     -4.537420      8.658247
  H      -0.511620     -3.443925      0.726237
  H       1.189034     -1.782343      1.165684
  H       0.789424      0.031899      2.857632
  H      -1.370185      0.118715      4.049199
  H      -7.481001     -7.536419      4.027070
  H      -9.761671     -7.056158      4.769936
  H     -10.771592     -4.794947      4.436999
  H      -9.483504     -3.054804      3.237701
  H      -0.487344     -4.459177      5.574560
  H      -0.060007     -3.065539      7.533596
  H      -1.942503     -1.957692      8.751328
  H      -4.270218     -2.393630      8.041886
  N      -4.164616     -4.371564     -0.108417
  H      -4.055182     -4.818012     -1.023895
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.461498719416
  N      -2.948313     -3.620951      1.823350
  C      -2.843134     -4.360945      0.554554
  C      -2.418397     -5.769882      0.934027
  N      -3.282740     -6.232059      2.059792
  C      -4.327084     -7.175614      1.571701
  C      -5.444837     -7.201946      2.581078
  N      -5.806824     -5.809214      2.834061
  Mo     -4.285250     -4.397975      3.121930
  N      -2.866080     -4.935864      4.451806
  C      -1.797320     -5.814877      3.969087
  C      -2.449737     -6.878535      3.115816
  H      -1.272081     -6.297900      4.806014
  H      -1.051357     -5.236106      3.395783
  H      -3.110912     -7.483858      3.749385
  H      -1.709414     -7.547068      2.649124
  H      -6.300886     -7.751640      2.161313
  H      -5.147169     -7.722427      3.510119
  H      -4.704542     -6.770609      0.625793
  H      -3.888986     -8.172797      1.403492
  H      -2.072147     -3.894828     -0.076815
  H      -4.491904     -3.442088     -0.248128
  H      -1.371748     -5.747621      1.262090
  H      -2.500375     -6.473724      0.093217
  C      -2.005007     -2.631939      2.087702
  C      -0.750564     -2.642467      1.423586
  C       0.223128     -1.690841      1.670236
  C      -0.009519     -0.669188      2.601931
  C      -1.214892     -0.629006      3.274892
  C      -2.234348     -1.586242      3.055345
  C      -3.462863     -1.545418      3.804523
  O      -4.231765     -2.600176      3.813654
  C      -3.995050     -0.440339      4.581222
  F      -5.124639     -0.842872      5.256600
  S      -3.532993      1.117594      4.739007
  C      -7.104101     -5.559289      3.211183
  C      -7.906876     -6.553871      3.818311
  C      -9.195347     -6.275306      4.248909
  C      -9.763442     -5.003183      4.071868
  C      -9.031305     -4.029360      3.418652
  C      -7.714655     -4.278998      2.972348
  C      -7.032023     -3.292083      2.173631
  O      -5.809048     -3.302260      1.904926
  C      -7.810016     -2.147654      1.568855
  F      -8.836746     -2.585897      0.801362
  S      -7.478865     -0.594264      1.795161
  C      -2.644023     -4.247028      5.627924
  C      -1.332730     -4.053188      6.120758
  C      -1.089453     -3.249689      7.224018
  C      -2.142406     -2.627601      7.912861
  C      -3.441763     -2.867472      7.510931
  C      -3.727152     -3.680812      6.389452
  C      -5.089691     -4.018785      6.070344
  O      -5.495277     -4.434165      4.950473
  C      -6.163111     -4.026089      7.128067
  F      -7.338940     -3.635011      6.599500
  S      -6.038075     -4.554407      8.644293
  H      -0.503225     -3.443407      0.730744
  H       1.179049     -1.759248      1.148974
  H       0.757820      0.076305      2.812800
  H      -1.400197      0.150845      4.009619
  H      -7.487264     -7.540481      4.008532
  H      -9.766599     -7.057581      4.751847
  H     -10.768800     -4.790390      4.433637
  H      -9.471364     -3.044792      3.253783
  H      -0.486605     -4.472599      5.580152
  H      -0.058296     -3.078490      7.537208
  H      -1.938891     -1.966069      8.754066
  H      -4.267548     -2.398196      8.042612
  N      -4.147082     -4.395889     -0.109279
  H      -4.019752     -4.796473     -1.043568
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.461781104932
  N      -2.943605     -3.626466      1.822304
  C      -2.829746     -4.374072      0.559001
  C      -2.403247     -5.779353      0.948284
  N      -3.278415     -6.239175      2.065140
  C      -4.325239     -7.175623      1.569163
  C      -5.446533     -7.201673      2.574336
  N      -5.803704     -5.808852      2.834535
  Mo     -4.278957     -4.402250      3.123292
  N      -2.863623     -4.947685      4.456004
  C      -1.799092     -5.835571      3.981872
  C      -2.455709     -6.893673      3.124850
  H      -1.285497     -6.322629      4.823842
  H      -1.042888     -5.265316      3.413503
  H      -3.123824     -7.495620      3.753942
  H      -1.717566     -7.566281      2.660405
  H      -6.302889     -7.746205      2.148468
  H      -5.155852     -7.728150      3.502244
  H      -4.697238     -6.763887      0.624001
  H      -3.890579     -8.173721      1.397251
  H      -2.062478     -3.906957     -0.075505
  H      -4.500655     -3.471381     -0.208823
  H      -1.359660     -5.757601      1.285827
  H      -2.477799     -6.483303      0.106601
  C      -2.008610     -2.628407      2.081691
  C      -0.752318     -2.637279      1.419982
  C       0.212382     -1.674110      1.655716
  C      -0.031764     -0.641624      2.572382
  C      -1.237039     -0.604285      3.245098
  C      -2.246980     -1.574868      3.039464
  C      -3.473491     -1.542421      3.792016
  O      -4.230144     -2.607078      3.805420
  C      -4.016212     -0.444216      4.569209
  F      -5.144213     -0.857586      5.241113
  S      -3.566977      1.116982      4.734056
  C      -7.100540     -5.557063      3.210188
  C      -7.909288     -6.553083      3.807532
  C      -9.198084     -6.273319      4.235867
  C      -9.761691     -4.998110      4.065634
  C      -9.023230     -4.021734      3.423798
  C      -7.705623     -4.272178      2.980516
  C      -7.023041     -3.284955      2.183883
  O      -5.803709     -3.304169      1.896742
  C      -7.799365     -2.128912      1.600822
  F      -8.789179     -2.548549      0.777324
  S      -7.497481     -0.583732      1.907037
  C      -2.640835     -4.254317      5.629469
  C      -1.329388     -4.062119      6.122006
  C      -1.084218     -3.259310      7.225593
  C      -2.135676     -2.637312      7.916788
  C      -3.435317     -2.875317      7.514802
  C      -3.722172     -3.685288      6.391329
  C      -5.086527     -4.016135      6.072994
  O      -5.493404     -4.435500      4.956322
  C      -6.161076     -4.007424      7.129483
  F      -7.322042     -3.564597      6.608723
  S      -6.054281     -4.577709      8.631063
  H      -0.497032     -3.445899      0.739179
  H       1.170466     -1.741852      1.138354
  H       0.728081      0.113727      2.773831
  H      -1.429710      0.182381      3.970578
  H      -7.493790     -7.542541      3.991761
  H      -9.773423     -7.057351      4.731316
  H     -10.768243     -4.784858      4.423736
  H      -9.459566     -3.034329      3.264972
  H      -0.483695     -4.483672      5.582270
  H      -0.052527     -3.090511      7.538297
  H      -1.930882     -1.978575      8.759856
  H      -4.261099     -2.408308      8.048831
  N      -4.133306     -4.421297     -0.107679
  H      -3.992494     -4.778052     -1.057661
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.461974147495
  N      -2.939447     -3.632172      1.823005
  C      -2.818451     -4.386499      0.564110
  C      -2.389399     -5.787755      0.962622
  N      -3.274489     -6.246202      2.071610
  C      -4.323243     -7.175500      1.567694
  C      -5.448111     -7.201820      2.568922
  N      -5.799485     -5.808669      2.837589
  Mo     -4.272761     -4.406499      3.127423
  N      -2.861148     -4.959060      4.462225
  C      -1.801177     -5.855533      3.995488
  C      -2.461165     -6.908034      3.134341
  H      -1.298128     -6.346386      4.841746
  H      -1.035526     -5.293358      3.431596
  H      -3.135653     -7.507226      3.759010
  H      -1.724994     -7.584073      2.671637
  H      -6.305284     -7.739801      2.136418
  H      -5.164661     -7.735284      3.495042
  H      -4.690219     -6.756979      0.623565
  H      -3.892359     -8.174617      1.391717
  H      -2.054349     -3.918560     -0.073329
  H      -4.510191     -3.498797     -0.170513
  H      -1.349204     -5.764084      1.310195
  H      -2.454511     -6.493161      0.121096
  C      -2.012382     -2.625275      2.076150
  C      -0.755213     -2.630823      1.415233
  C       0.199094     -1.654435      1.637378
  C      -0.057500     -0.610305      2.537457
  C      -1.262081     -0.577133      3.211324
  C      -2.260141     -1.563367      3.022856
  C      -3.483173     -1.538980      3.780747
  O      -4.226522     -2.613535      3.802069
  C      -4.034158     -0.445388      4.557265
  F      -5.159925     -0.866371      5.228329
  S      -3.598821      1.120267      4.718037
  C      -7.096512     -5.553794      3.209730
  C      -7.912702     -6.550396      3.796439
  C      -9.201790     -6.267810      4.221716
  C      -9.759401     -4.988829      4.058222
  C      -9.013469     -4.011091      3.427563
  C      -7.694889     -4.264149      2.988300
  C      -7.011316     -3.278909      2.191707
  O      -5.795284     -3.307996      1.889367
  C      -7.784676     -2.114969      1.622858
  F      -8.738872     -2.518277      0.751479
  S      -7.513845     -0.579453      1.997521
  C      -2.637071     -4.262657      5.633925
  C      -1.325356     -4.073403      6.126503
  C      -1.078384     -3.273965      7.232346
  C      -2.128468     -2.653568      7.927105
  C      -3.428441     -2.887769      7.523902
  C      -3.716553     -3.691778      6.396448
  C      -5.082055     -4.015675      6.077726
  O      -5.490291     -4.438741      4.963746
  C      -6.158030     -3.993448      7.132259
  F      -7.302233     -3.498396      6.621407
  S      -6.070400     -4.607965      8.616697
  H      -0.493049     -3.446985      0.746116
  H       1.158401     -1.719157      1.121884
  H       0.693185      0.157411      2.726208
  H      -1.463615      0.218329      3.924948
  H      -7.502496     -7.543069      3.975096
  H      -9.782474     -7.052886      4.709212
  H     -10.767003     -4.773961      4.412377
  H      -9.444576     -3.020455      3.273422
  H      -0.480602     -4.496625      5.586505
  H      -0.046217     -3.108347      7.545216
  H      -1.922635     -2.000296      8.774177
  H      -4.253976     -2.423863      8.061367
  N      -4.121915     -4.443387     -0.104361
  H      -3.971759     -4.760556     -1.066947
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.462107875585
  N      -2.936237     -3.636749      1.824068
  C      -2.810120     -4.397071      0.568583
  C      -2.377885     -5.794187      0.976378
  N      -3.271124     -6.251764      2.079087
  C      -4.321124     -7.174834      1.567946
  C      -5.449506     -7.201410      2.565429
  N      -5.794550     -5.807799      2.842218
  Mo     -4.266939     -4.409228      3.133233
  N      -2.858523     -4.968012      4.469727
  C      -1.802989     -5.872123      4.008667
  C      -2.465685     -6.919697      3.143927
  H      -1.308262     -6.366087      4.858075
  H      -1.029736     -5.316669      3.448276
  H      -3.145813     -7.516309      3.764894
  H      -1.731509     -7.598884      2.682616
  H      -6.307980     -7.731831      2.126265
  H      -5.173218     -7.741950      3.489552
  H      -4.683529     -6.750560      0.624666
  H      -3.893763     -8.175003      1.388929
  H      -2.047717     -3.929800     -0.071035
  H      -4.521055     -3.522948     -0.137884
  H      -1.341337     -5.764873      1.334289
  H      -2.431508     -6.503330      0.136989
  C      -2.016834     -2.620765      2.068725
  C      -0.759880     -2.622679      1.406919
  C       0.184324     -1.633533      1.613760
  C      -0.083379     -0.578281      2.497557
  C      -1.286478     -0.549317      3.174240
  C      -2.273119     -1.550386      3.004136
  C      -3.491467     -1.533668      3.770116
  O      -4.220853     -2.617781      3.803202
  C      -4.050912     -0.443606      4.545229
  F      -5.165614     -0.876316      5.226975
  S      -3.636914      1.129129      4.692911
  C      -7.091932     -5.549279      3.210193
  C      -7.915398     -6.545834      3.787163
  C      -9.204687     -6.259742      4.209254
  C      -9.756201     -4.977153      4.051413
  C      -9.003231     -3.999078      3.430046
  C      -7.683794     -4.255589      2.994780
  C      -6.998636     -3.274237      2.195943
  O      -5.784856     -3.312700      1.883191
  C      -7.768701     -2.106505      1.632779
  F      -8.688123     -2.498649      0.720619
  S      -7.528592     -0.579562      2.059065
  C      -2.632900     -4.271477      5.641354
  C      -1.320921     -4.087679      6.135414
  C      -1.072577     -3.295980      7.246593
  C      -2.121479     -2.678738      7.946124
  C      -3.421622     -2.905391      7.539250
  C      -3.710670     -3.699537      6.404970
  C      -5.076638     -4.015970      6.083999
  O      -5.485853     -4.442020      4.971895
  C      -6.155603     -3.981826      7.135049
  F      -7.281631     -3.438317      6.633383
  S      -6.088907     -4.638482      8.601710
  H      -0.491885     -3.446232      0.749193
  H       1.144049     -1.695015      1.098628
  H       0.658268      0.201539      2.672246
  H      -1.495647      0.254790      3.875779
  H      -7.510579     -7.541543      3.961150
  H      -9.790781     -7.045202      4.689626
  H     -10.764545     -4.760178      4.402164
  H      -9.428688     -3.005420      3.278899
  H      -0.477365     -4.511632      5.594078
  H      -0.040149     -3.135604      7.561390
  H      -1.914908     -2.034988      8.800345
  H      -4.246644     -2.445049      8.080866
  N      -4.113347     -4.460853     -0.101524
  H      -3.957135     -4.744842     -1.073448
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.462208149577
  N      -2.932803     -3.641250      1.826023
  C      -2.804430     -4.406066      0.572654
  C      -2.369575     -5.799799      0.988174
  N      -3.268319     -6.256648      2.086897
  C      -4.318996     -7.175025      1.569888
  C      -5.450647     -7.201518      2.563939
  N      -5.789121     -5.807338      2.847937
  Mo     -4.260977     -4.411814      3.140253
  N      -2.855621     -4.975613      4.478229
  C      -1.803653     -5.885247      4.020089
  C      -2.468450     -6.929059      3.152757
  H      -1.313860     -6.381625      4.870925
  H      -1.025750     -5.333953      3.461808
  H      -3.152873     -7.523467      3.771218
  H      -1.736146     -7.610892      2.692345
  H      -6.310787     -7.723933      2.118618
  H      -5.180870     -7.748619      3.486066
  H      -4.677369     -6.746548      0.627031
  H      -3.894472     -8.176181      1.389348
  H      -2.041793     -3.941330     -0.068170
  H      -4.531324     -3.541513     -0.110978
  H      -1.336401     -5.762565      1.355145
  H      -2.411898     -6.514144      0.152468
  C      -2.021320     -2.615428      2.060336
  C      -0.765364     -2.612030      1.396493
  C       0.167651     -1.609253      1.586864
  C      -0.111577     -0.543490      2.454481
  C      -1.312560     -0.520365      3.135187
  C      -2.286024     -1.537325      2.984624
  C      -3.498332     -1.527924      3.760116
  O      -4.213438     -2.620986      3.808546
  C      -4.064280     -0.438310      4.531363
  F      -5.163068     -0.880411      5.232445
  S      -3.674237      1.142586      4.653393
  C      -7.086649     -5.544159      3.211711
  C      -7.917192     -6.539348      3.781387
  C      -9.206059     -6.248305      4.201052
  C      -9.750994     -4.962121      4.047393
  C      -8.991664     -3.985387      3.432114
  C      -7.671976     -4.246872      2.999704
  C      -6.984499     -3.271454      2.196406
  O      -5.772056     -3.318325      1.878009
  C      -7.750683     -2.102457      1.631907
  F      -8.638532     -2.488106      0.686826
  S      -7.537056     -0.581758      2.092462
  C      -2.628826     -4.282914      5.651997
  C      -1.316782     -4.106537      6.149142
  C      -1.067918     -3.326151      7.268105
  C      -2.116084     -2.713031      7.972612
  C      -3.416055     -2.929096      7.559750
  C      -3.705457     -3.710653      6.416690
  C      -5.071346     -4.018603      6.091013
  O      -5.480751     -4.445827      4.979464
  C      -6.155672     -3.973686      7.136532
  F      -7.261486     -3.384335      6.642522
  S      -6.112753     -4.668449      8.585955
  H      -0.490687     -3.442303      0.749999
  H       1.127240     -1.666290      1.070960
  H       0.619961      0.249013      2.614127
  H      -1.529984      0.292268      3.824388
  H      -7.518064     -7.537891      3.952156
  H      -9.797480     -7.032891      4.676333
  H     -10.759278     -4.741932      4.396326
  H      -9.410820     -2.988787      3.282367
  H      -0.474287     -4.529655      5.605531
  H      -0.035553     -3.172324      7.586434
  H      -1.909268     -2.081464      8.835899
  H      -4.240432     -2.471691      8.104991
  N      -4.107235     -4.472716     -0.098962
  H      -3.948478     -4.730974     -1.077572
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.462275701006
  N      -2.929238     -3.644847      1.828722
  C      -2.801338     -4.412333      0.576381
  C      -2.365103     -5.804124      0.996691
  N      -3.266128     -6.260309      2.093812
  C      -4.317141     -7.176124      1.573208
  C      -5.451257     -7.201854      2.564655
  N      -5.784152     -5.807118      2.853162
  Mo     -4.255271     -4.413997      3.147211
  N      -2.852242     -4.981464      4.486358
  C      -1.802382     -5.893707      4.027930
  C      -2.468972     -6.935365      3.159562
  H      -1.313558     -6.391733      4.878272
  H      -1.023402     -5.343415      3.470034
  H      -3.155836     -7.528029      3.777161
  H      -1.738322     -7.619190      2.699443
  H      -6.313061     -7.717654      2.114996
  H      -5.186154     -7.753497      3.485408
  H      -4.672348     -6.745705      0.630067
  H      -3.894228     -8.178038      1.393095
  H      -2.036780     -3.951110     -0.064510
  H      -4.539280     -3.552563     -0.091219
  H      -1.334278     -5.759148      1.369631
  H      -2.399062     -6.523330      0.164827
  C      -2.025363     -2.609730      2.052148
  C      -0.771431     -2.600951      1.384782
  C       0.151754     -1.586598      1.560420
  C      -0.136203     -0.513306      2.415992
  C      -1.334501     -0.495937      3.101678
  C      -2.297017     -1.525598      2.967238
  C      -3.503917     -1.522305      3.751262
  O      -4.205684     -2.622950      3.816538
  C      -4.077922     -0.430842      4.514450
  F      -5.156308     -0.882226      5.240712
  S      -3.717874      1.159260      4.601985
  C      -7.081431     -5.539278      3.213824
  C      -7.917539     -6.532515      3.779271
  C      -9.205766     -6.236708      4.197120
  C      -9.745250     -4.947773      4.045314
  C      -8.981237     -3.973148      3.432948
  C      -7.661531     -4.239339      3.002610
  C      -6.971174     -3.269696      2.195385
  O      -5.759122     -3.322746      1.875598
  C      -7.732977     -2.100080      1.626181
  F      -8.596471     -2.482022      0.657564
  S      -7.536522     -0.582947      2.104999
  C      -2.625062     -4.295586      5.663784
  C      -1.313282     -4.127155      6.165196
  C      -1.064801     -3.358790      7.292338
  C      -2.112749     -2.749503      8.000764
  C      -3.412174     -2.954513      7.581100
  C      -3.701292     -3.723231      6.429158
  C      -5.066812     -4.022252      6.097462
  O      -5.475466     -4.449111      4.985334
  C      -6.157647     -3.967436      7.136521
  F      -7.243640     -3.339201      6.647711
  S      -6.138664     -4.691586      8.571785
  H      -0.490776     -3.436078      0.746995
  H       1.110463     -1.639440      1.042446
  H       0.586799      0.289435      2.562850
  H      -1.557855      0.322623      3.781827
  H      -7.523137     -7.533207      3.948412
  H      -9.801465     -7.019775      4.669588
  H     -10.753123     -4.724441      4.393445
  H      -9.395020     -2.974343      3.283051
  H      -0.471276     -4.548272      5.619349
  H      -0.032814     -3.211603      7.615055
  H      -1.906126     -2.129716      8.872631
  H      -4.236118     -2.499084      8.128760
  N      -4.103589     -4.478325     -0.096715
  H      -3.944903     -4.719623     -1.079519
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.462318025694
  N      -2.925401     -3.648113      1.831496
  C      -2.799672     -4.416587      0.579288
  C      -2.363739     -5.808118      1.000979
  N      -3.264593     -6.263294      2.098445
  C      -4.316042     -7.178325      1.576601
  C      -5.451292     -7.202892      2.566823
  N      -5.780633     -5.807690      2.856721
  Mo     -4.250076     -4.416678      3.152513
  N      -2.848640     -4.986331      4.492444
  C      -1.799618     -5.898933      4.031677
  C      -2.467907     -6.939643      3.163476
  H      -1.309223     -6.398127      4.880326
  H      -1.022003     -5.347473      3.473051
  H      -3.155585     -7.531067      3.781485
  H      -1.738596     -7.624779      2.703150
  H      -6.314335     -7.715034      2.115454
  H      -5.188165     -7.756405      3.487033
  H      -4.669381     -6.747565      0.632907
  H      -3.893540     -8.180608      1.397758
  H      -2.032732     -3.958658     -0.061021
  H      -4.543766     -3.557649     -0.077136
  H      -1.333600     -5.759071      1.375578
  H      -2.394874     -6.529926      0.171379
  C      -2.028226     -2.605076      2.045957
  C      -0.775663     -2.591303      1.376299
  C       0.139384     -1.567912      1.542035
  C      -0.155528     -0.490303      2.390010
  C      -1.352004     -0.478236      3.078907
  C      -2.305882     -1.517154      2.954339
  C      -3.509189     -1.518469      3.743158
  O      -4.199741     -2.624988      3.823634
  C      -4.090557     -0.423371      4.495603
  F      -5.151372     -0.879289      5.244693
  S      -3.757127      1.173932      4.546818
  C      -7.077280     -5.535853      3.215823
  C      -7.917225     -6.526861      3.779935
  C      -9.204764     -6.227039      4.196613
  C      -9.740272     -4.936290      4.044627
  C      -8.973107     -3.963976      3.432933
  C      -7.653574     -4.234044      3.003911
  C      -6.960319     -3.268436      2.194929
  O      -5.748374     -3.325296      1.875278
  C      -7.718056     -2.097182      1.622356
  F      -8.567209     -2.475782      0.639890
  S      -7.529456     -0.582322      2.110657
  C      -2.621882     -4.307317      5.673349
  C      -1.310706     -4.145882      6.179295
  C      -1.063029     -3.386605      7.312559
  C      -2.111011     -2.779115      8.022680
  C      -3.409734     -2.975345      7.597164
  C      -3.698282     -3.734444      6.438601
  C      -5.063587     -4.025508      6.101547
  O      -5.471189     -4.451346      4.988514
  C      -6.159835     -3.962463      7.135310
  F      -7.229509     -3.305157      6.649884
  S      -6.161288     -4.707090      8.560059
  H      -0.488721     -3.429127      0.744801
  H       1.097513     -1.617032      1.022638
  H       0.560969      0.319624      2.528884
  H      -1.580243      0.343386      3.753825
  H      -7.526192     -7.528901      3.948912
  H      -9.803437     -7.008278      4.668372
  H     -10.747674     -4.710254      4.392400
  H      -9.383046     -2.963758      3.282024
  H      -0.468564     -4.565492      5.632550
  H      -0.031558     -3.245026      7.639439
  H      -1.904650     -2.167448      8.900315
  H      -4.233581     -2.520675      8.145678
  N      -4.101219     -4.479934     -0.094999
  H      -3.944139     -4.710895     -1.080390
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.462353711001
  N      -2.921069     -3.651141      1.834912
  C      -2.797833     -4.420127      0.582737
  C      -2.363114     -5.812224      1.004064
  N      -3.263109     -6.266324      2.102183
  C      -4.315337     -7.181064      1.580143
  C      -5.451003     -7.203909      2.569887
  N      -5.778078     -5.808248      2.858795
  Mo     -4.244714     -4.419748      3.157377
  N      -2.844171     -4.991736      4.497886
  C      -1.795819     -5.904079      4.033934
  C      -2.466293     -6.943912      3.166248
  H      -1.303246     -6.404694      4.880382
  H      -1.020247     -5.350864      3.474328
  H      -3.154291     -7.534123      3.785121
  H      -1.738420     -7.630263      2.705415
  H      -6.314901     -7.714542      2.118485
  H      -5.188407     -7.757465      3.490255
  H      -4.667228     -6.750705      0.635703
  H      -3.892809     -8.183580      1.402949
  H      -2.028365     -3.964819     -0.056484
  H      -4.545981     -3.560886     -0.064129
  H      -1.332731     -5.762093      1.378099
  H      -2.394685     -6.534536      0.175042
  C      -2.030680     -2.600722      2.040873
  C      -0.779692     -2.582161      1.368628
  C       0.128076     -1.551028      1.526675
  C      -0.172225     -0.471061      2.370007
  C      -1.367225     -0.463711      3.061379
  C      -2.314284     -1.509670      2.943092
  C      -3.515542     -1.515078      3.734326
  O      -4.194523     -2.627277      3.830848
  C      -4.106423     -0.415467      4.472527
  F      -5.147783     -0.874862      5.246487
  S      -3.803284      1.188498      4.481751
  C      -7.073964     -5.533141      3.217236
  C      -7.916784     -6.522261      3.780649
  C      -9.204081     -6.219619      4.195714
  C      -9.736773     -4.927748      4.042572
  C      -8.966936     -3.957125      3.431823
  C      -7.647269     -4.229847      3.004605
  C      -6.950691     -3.266060      2.197035
  O      -5.738530     -3.325639      1.878091
  C      -7.703647     -2.091256      1.624113
  F      -8.543242     -2.464034      0.631203
  S      -7.517088     -0.579110      2.121038
  C      -2.618262     -4.319188      5.681887
  C      -1.307990     -4.164652      6.192857
  C      -1.061192     -3.412437      7.330862
  C      -2.109167     -2.804891      8.041147
  C      -3.407070     -2.993452      7.610167
  C      -3.694993     -3.744981      6.446430
  C      -5.060321     -4.028079      6.104615
  O      -5.466719     -4.452961      4.990712
  C      -6.161140     -3.956071      7.133539
  F      -7.215325     -3.272923      6.650543
  S      -6.182881     -4.717274      8.549187
  H      -0.486757     -3.421293      0.741485
  H       1.085404     -1.596581      1.005487
  H       0.539244      0.344159      2.503541
  H      -1.599262      0.359129      3.733453
  H      -7.528081     -7.525160      3.949963
  H      -9.805053     -6.999339      4.667062
  H     -10.744161     -4.699805      4.389155
  H      -9.374221     -2.955998      3.279886
  H      -0.465311     -4.583810      5.646628
  H      -0.030316     -3.276462      7.661981
  H      -1.902957     -2.199048      8.922822
  H      -4.231116     -2.538929      8.158617
  N      -4.098411     -4.480276     -0.093163
  H      -3.943049     -4.702518     -1.080623
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.462380995652
  N      -2.916688     -3.654287      1.838102
  C      -2.795311     -4.423526      0.585861
  C      -2.362626     -5.816665      1.005568
  N      -3.261798     -6.269462      2.104511
  C      -4.315119     -7.184019      1.583034
  C      -5.450449     -7.205204      2.573118
  N      -5.776722     -5.809143      2.859671
  Mo     -4.239522     -4.423544      3.160956
  N      -2.839519     -4.997342      4.501754
  C      -1.791854     -5.909359      4.034993
  C      -2.464526     -6.948204      3.167702
  H      -1.297656     -6.411529      4.879521
  H      -1.017923     -5.354703      3.474670
  H      -3.152446     -7.537562      3.787450
  H      -1.737917     -7.635385      2.706091
  H      -6.314637     -7.716507      2.123022
  H      -5.187152     -7.757485      3.494083
  H      -4.666306     -6.753923      0.638188
  H      -3.892492     -8.186611      1.406710
  H      -2.023872     -3.969914     -0.052243
  H      -4.546156     -3.563381     -0.051180
  H      -1.331175     -5.769293      1.377088
  H      -2.398000     -6.537341      0.175334
  C      -2.032285     -2.597672      2.037542
  C      -0.781616     -2.575149      1.364817
  C       0.119768     -1.537628      1.518320
  C      -0.185940     -0.456206      2.358053
  C      -1.380829     -0.452618      3.049406
  C      -2.322125     -1.504110      2.934060
  C      -3.522943     -1.513047      3.725073
  O      -4.191058     -2.630394      3.835861
  C      -4.122753     -0.409230      4.449116
  F      -5.147501     -0.869443      5.244512
  S      -3.846415      1.199182      4.418026
  C      -7.071869     -5.531681      3.217980
  C      -7.917137     -6.519362      3.780411
  C      -9.204440     -6.214710      4.193845
  C      -9.734832     -4.921913      4.040054
  C      -8.962364     -3.952303      3.431157
  C      -7.642521     -4.226949      3.005647
  C      -6.943025     -3.263113      2.201390
  O      -5.730986     -3.324819      1.881807
  C      -7.691756     -2.083427      1.632021
  F      -8.526648     -2.448413      0.632245
  S      -7.504216     -0.574918      2.139193
  C      -2.614652     -4.329065      5.687640
  C      -1.305411     -4.180301      6.203147
  C      -1.059311     -3.432124      7.343912
  C      -2.107174     -2.822973      8.053150
  C      -3.404331     -3.006079      7.617898
  C      -3.691687     -3.752968      6.450953
  C      -5.057301     -4.029447      6.105844
  O      -5.463083     -4.453951      4.991631
  C      -6.160856     -3.948779      7.131381
  F      -7.201525     -3.243379      6.650973
  S      -6.200303     -4.723320      8.539133
  H      -0.482523     -3.414944      0.741456
  H       1.077016     -1.580025      0.996720
  H       0.521657      0.362766      2.489099
  H      -1.617088      0.370663      3.719445
  H      -7.530204     -7.522920      3.949917
  H      -9.807337     -6.993366      4.664480
  H     -10.742462     -4.692569      4.385002
  H      -9.367730     -2.950397      3.279128
  H      -0.462083     -4.600541      5.658748
  H      -0.028968     -3.300951      7.678605
  H      -1.900981     -2.220261      8.936944
  H      -4.228800     -2.551375      8.165680
  N      -4.094624     -4.480342     -0.091848
  H      -3.940426     -4.693343     -1.081336
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.462396269479
  N      -2.914561     -3.655672      1.840047
  C      -2.793134     -4.425131      0.587857
  C      -2.361904     -5.818889      1.006264
  N      -3.261149     -6.271147      2.105270
  C      -4.315355     -7.185215      1.584412
  C      -5.450116     -7.205376      2.575135
  N      -5.777038     -5.809123      2.859296
  Mo     -4.237063     -4.425497      3.162523
  N      -2.836782     -5.000603      4.503122
  C      -1.789865     -5.912868      4.035506
  C      -2.463791     -6.950803      3.168049
  H      -1.295818     -6.416162      4.879471
  H      -1.015872     -5.358238      3.475266
  H      -3.151640     -7.539962      3.788008
  H      -1.737834     -7.638217      2.705767
  H      -6.313953     -7.718584      2.126484
  H      -5.185985     -7.756065      3.496826
  H      -4.666532     -6.755013      0.639586
  H      -3.893068     -8.187907      1.407885
  H      -2.020995     -3.971435     -0.049449
  H      -4.545003     -3.564808     -0.044168
  H      -1.329598     -5.775533      1.375781
  H      -2.400912     -6.537188      0.174098
  C      -2.032570     -2.596867      2.037134
  C      -0.781584     -2.573213      1.365008
  C       0.117141     -1.533176      1.517348
  C      -0.191199     -0.450998      2.355227
  C      -1.386873     -0.448190      3.045116
  C      -2.325938     -1.501725      2.930099
  C      -3.527634     -1.512015      3.719594
  O      -4.190027     -2.632011      3.837815
  C      -4.132453     -0.405981      4.435677
  F      -5.148156     -0.865869      5.242470
  S      -3.869780      1.204089      4.382009
  C      -7.072026     -5.531516      3.217637
  C      -7.918154     -6.519309      3.778503
  C      -9.206019     -6.214889      4.190465
  C      -9.735946     -4.921901      4.036997
  C      -8.962071     -3.951725      3.430675
  C      -7.641771     -4.226186      3.006567
  C      -6.940856     -3.260469      2.206045
  O      -5.728767     -3.322969      1.885887
  C      -7.687245     -2.077472      1.641050
  F      -8.522330     -2.436787      0.639401
  S      -7.496480     -0.571353      2.154313
  C      -2.612351     -4.332987      5.689223
  C      -1.303629     -4.186763      6.206696
  C      -1.057542     -3.439250      7.347960
  C      -2.105121     -2.828438      8.056259
  C      -3.402004     -3.009619      7.619404
  C      -3.689308     -3.755536      6.451796
  C      -5.055299     -4.029212      6.105949
  O      -5.461239     -4.453986      4.991901
  C      -6.159008     -3.944129      7.130508
  F      -7.193501     -3.227876      6.652022
  S      -6.206472     -4.724641      8.534497
  H      -0.479894     -3.413320      0.743256
  H       1.074668     -1.574377      0.996150
  H       0.515215      0.369036      2.486058
  H      -1.625485      0.375365      3.713870
  H      -7.531508     -7.523023      3.947732
  H      -9.809637     -6.993825      4.659704
  H     -10.744192     -4.692660      4.380203
  H      -9.367257     -2.949598      3.279648
  H      -0.460037     -4.608638      5.663937
  H      -0.027363     -3.310404      7.684050
  H      -1.898772     -2.226226      8.940358
  H      -4.226749     -2.554707      8.166664
  N      -4.091443     -4.480263     -0.091548
  H      -3.936908     -4.687254     -1.082129
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.462404037844
  N      -2.913787     -3.656440      1.840559
  C      -2.791108     -4.425985      0.588424
  C      -2.361044     -5.820026      1.006112
  N      -3.260798     -6.271909      2.105073
  C      -4.315557     -7.185299      1.584489
  C      -5.449861     -7.205396      2.575735
  N      -5.777822     -5.809154      2.858928
  Mo     -4.236092     -4.426647      3.162498
  N      -2.835755     -5.001906      4.502797
  C      -1.789352     -5.914708      4.035763
  C      -2.463520     -6.952048      3.167820
  H      -1.296393     -6.418524      4.880101
  H      -1.014358     -5.360881      3.476052
  H      -3.151344     -7.541474      3.787515
  H      -1.737685     -7.639274      2.705103
  H      -6.313132     -7.720228      2.127799
  H      -5.185258     -7.755236      3.497792
  H      -4.667089     -6.754327      0.640105
  H      -3.893917     -8.188079      1.406831
  H      -2.018807     -3.971852     -0.048388
  H      -4.543871     -3.565503     -0.039526
  H      -1.328231     -5.780299      1.374438
  H      -2.402822     -6.536632      0.172562
  C      -2.032013     -2.597503      2.037921
  C      -0.779676     -2.574631      1.368204
  C       0.118335     -1.534060      1.520989
  C      -0.192070     -0.450689      2.356541
  C      -1.389206     -0.447063      3.043888
  C      -2.327450     -1.501264      2.928628
  C      -3.530271     -1.511859      3.716573
  O      -4.190428     -2.633007      3.836887
  C      -4.137075     -0.405474      4.430232
  F      -5.150302     -0.865198      5.239818
  S      -3.878654      1.205033      4.368674
  C      -7.072834     -5.532091      3.217233
  C      -7.919494     -6.520389      3.776409
  C      -9.207555     -6.216279      4.188097
  C      -9.737085     -4.922928      4.036404
  C      -8.962418     -3.952017      3.432155
  C      -7.642095     -4.226286      3.008040
  C      -6.941270     -3.259208      2.209013
  O      -5.729628     -3.322175      1.887116
  C      -7.687430     -2.074599      1.647841
  F      -8.524421     -2.430918      0.646791
  S      -7.495180     -0.570026      2.165187
  C      -2.611424     -4.333048      5.688306
  C      -1.302822     -4.187010      6.205938
  C      -1.056628     -3.438828      7.346821
  C      -2.104095     -2.827410      8.054774
  C      -3.400957     -3.008738      7.617819
  C      -3.688230     -3.755043      6.450448
  C      -5.054434     -4.028420      6.105024
  O      -5.461141     -4.453757      4.991496
  C      -6.157242     -3.941780      7.129979
  F      -7.189149     -3.219761      6.653879
  S      -6.207257     -4.726236      8.531477
  H      -0.476936     -3.415650      0.748222
  H       1.076879     -1.575450      1.001665
  H       0.514088      0.369512      2.487751
  H      -1.629706      0.377436      3.710757
  H      -7.533131     -7.524354      3.944707
  H      -9.811528     -6.995821      4.655873
  H     -10.745517     -4.693825      4.379139
  H      -9.367540     -2.949580      3.282900
  H      -0.459251     -4.609967      5.663970
  H      -0.026412     -3.310331      7.682934
  H      -1.897768     -2.224908      8.938690
  H      -4.225866     -2.553938      8.164961
  N      -4.088662     -4.479844     -0.092486
  H      -3.932991     -4.681094     -1.084028
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.462409077597
  N      -2.913968     -3.656372      1.840832
  C      -2.789797     -4.425948      0.588688
  C      -2.360400     -5.820005      1.006337
  N      -3.260699     -6.271964      2.105019
  C      -4.315852     -7.184469      1.584434
  C      -5.449930     -7.204674      2.575940
  N      -5.778631     -5.808506      2.858826
  Mo     -4.236199     -4.426458      3.162578
  N      -2.835569     -5.002170      4.502342
  C      -1.789621     -5.915628      4.036208
  C      -2.463712     -6.952550      3.167741
  H      -1.297881     -6.419675      4.881156
  H      -1.013405     -5.362854      3.477071
  H      -3.151646     -7.542311      3.786987
  H      -1.737889     -7.639568      2.704723
  H      -6.312777     -7.720344      2.128100
  H      -5.185384     -7.754228      3.498175
  H      -4.667648     -6.752744      0.640446
  H      -3.895127     -8.187466      1.405733
  H      -2.017360     -3.971338     -0.047604
  H      -4.543612     -3.565829     -0.037424
  H      -1.327554     -5.782100      1.374655
  H      -2.403066     -6.535939      0.172207
  C      -2.031389     -2.598256      2.039125
  C      -0.777893     -2.576955      1.371560
  C       0.120252     -1.536571      1.524475
  C      -0.191452     -0.451613      2.357477
  C      -1.389792     -0.446469      3.042775
  C      -2.327834     -1.500876      2.928001
  C      -3.531363     -1.511091      3.715112
  O      -4.190652     -2.632645      3.836300
  C      -4.139194     -0.404490      4.427704
  F      -5.150774     -0.864036      5.238905
  S      -3.882353      1.206132      4.362308
  C      -7.073860     -5.532355      3.216941
  C      -7.920428     -6.521499      3.774739
  C      -9.208760     -6.218232      4.186283
  C      -9.738545     -4.924850      4.036101
  C      -8.963829     -3.953013      3.433266
  C      -7.643393     -4.226528      3.009052
  C      -6.942957     -3.258493      2.210583
  O      -5.731333     -3.321578      1.888326
  C      -7.689164     -2.073885      1.650550
  F      -8.527806     -2.429726      0.650758
  S      -7.495255     -0.569288      2.167511
  C      -2.610860     -4.332191      5.687376
  C      -1.302056     -4.185824      6.204310
  C      -1.055494     -3.437599      7.345140
  C      -2.102777     -2.826527      8.053645
  C      -3.399790     -3.007956      7.617060
  C      -3.687327     -3.754218      6.449740
  C      -5.053650     -4.027789      6.104896
  O      -5.461077     -4.453385      4.991633
  C      -6.155635     -3.941137      7.130305
  F      -7.186249     -3.215322      6.656716
  S      -6.206400     -4.729066      8.529752
  H      -0.475235     -3.419247      0.753238
  H       1.079789     -1.578845      1.007053
  H       0.514736      0.368609      2.488388
  H      -1.631417      0.379434      3.707479
  H      -7.533927     -7.525545      3.942176
  H      -9.812643     -6.998617      4.652770
  H     -10.747145     -4.696260      4.378672
  H      -9.369354     -2.950552      3.285371
  H      -0.458765     -4.608993      5.662070
  H      -0.025116     -3.308986      7.680712
  H      -1.896400     -2.224368      8.937801
  H      -4.224598     -2.553440      8.164607
  N      -4.086776     -4.478958     -0.093785
  H      -3.929880     -4.676063     -1.085908
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.462412874220
  N      -2.913850     -3.656710      1.840813
  C      -2.788070     -4.426119      0.588674
  C      -2.359669     -5.820312      1.006443
  N      -3.260390     -6.272082      2.105035
  C      -4.315908     -7.183596      1.584064
  C      -5.449934     -7.204306      2.575597
  N      -5.778909     -5.808287      2.859253
  Mo     -4.235940     -4.426524      3.162547
  N      -2.835625     -5.002320      4.501913
  C      -1.789945     -5.916425      4.036721
  C      -2.463799     -6.953064      3.167785
  H      -1.299233     -6.420513      4.882264
  H      -1.012691     -5.364536      3.478088
  H      -3.151982     -7.543078      3.786525
  H      -1.737962     -7.639962      2.704638
  H      -6.312552     -7.719952      2.127263
  H      -5.185702     -7.754296      3.497651
  H      -4.667769     -6.750786      0.640537
  H      -3.896130     -8.186803      1.404204
  H      -2.014966     -3.971648     -0.046890
  H      -4.543825     -3.566004     -0.033418
  H      -1.326929     -5.783349      1.375143
  H      -2.402684     -6.536348      0.172415
  C      -2.030782     -2.598912      2.039860
  C      -0.775887     -2.579236      1.374983
  C       0.121973     -1.538573      1.527360
  C      -0.191818     -0.451435      2.356754
  C      -1.391368     -0.444988      3.040010
  C      -2.328638     -1.500169      2.926499
  C      -3.532470     -1.510306      3.713236
  O      -4.190568     -2.632457      3.835207
  C      -4.141495     -0.403848      4.425148
  F      -5.151806     -0.863743      5.237298
  S      -3.886819      1.207026      4.356884
  C      -7.074144     -5.532488      3.217235
  C      -7.921000     -6.522038      3.774023
  C      -9.209054     -6.218688      4.186338
  C      -9.738403     -4.924877      4.038128
  C      -8.963663     -3.952740      3.435811
  C      -7.643572     -4.226384      3.010564
  C      -6.943929     -3.258597      2.210958
  O      -5.732738     -3.322092      1.887490
  C      -7.690841     -2.074404      1.651274
  F      -8.530463     -2.430693      0.652511
  S      -7.497099     -0.569686      2.167920
  C      -2.610618     -4.331798      5.686812
  C      -1.301635     -4.185128      6.203173
  C      -1.055006     -3.437540      7.344426
  C      -2.102320     -2.827532      8.053777
  C      -3.399401     -3.008787      7.617277
  C      -3.686906     -3.754111      6.449359
  C      -5.053188     -4.027445      6.104562
  O      -5.461315     -4.453120      4.991563
  C      -6.154967     -3.940231      7.130082
  F      -7.182288     -3.207491      6.660063
  S      -6.208398     -4.734507      8.525742
  H      -0.472820     -3.423366      0.759347
  H       1.082782     -1.581813      1.012384
  H       0.513802      0.369445      2.486613
  H      -1.634523      0.382753      3.701891
  H      -7.534983     -7.526445      3.940338
  H      -9.813034     -6.999512      4.651979
  H     -10.746672     -4.696176      4.381584
  H      -9.368959     -2.949993      3.289171
  H      -0.458591     -4.607853      5.660218
  H      -0.024542     -3.308682      7.679643
  H      -1.896128     -2.226391      8.938671
  H      -4.224151     -2.554846      8.165443
  N      -4.084384     -4.477429     -0.095729
  H      -3.926255     -4.667956     -1.088900
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.462415894256
  N      -2.913837     -3.656735      1.840953
  C      -2.787018     -4.425878      0.588762
  C      -2.359432     -5.820263      1.006717
  N      -3.260246     -6.272014      2.105198
  C      -4.316117     -7.182674      1.583838
  C      -5.450117     -7.203720      2.575339
  N      -5.778912     -5.807833      2.859791
  Mo     -4.235929     -4.425983      3.162908
  N      -2.835774     -5.002365      4.501805
  C      -1.790262     -5.916924      4.037031
  C      -2.464074     -6.953397      3.167879
  H      -1.300028     -6.420977      4.882865
  H      -1.012501     -5.365534      3.478601
  H      -3.152527     -7.543459      3.786283
  H      -1.738309     -7.640353      2.704706
  H      -6.312801     -7.718838      2.126513
  H      -5.186179     -7.754278      3.497134
  H      -4.667822     -6.749192      0.640515
  H      -3.897071     -8.186098      1.403384
  H      -2.013072     -3.971796     -0.046001
  H      -4.544674     -3.565971     -0.030326
  H      -1.326908     -5.783044      1.376087
  H      -2.401960     -6.536744      0.173078
  C      -2.030457     -2.599051      2.040380
  C      -0.774604     -2.580692      1.377400
  C       0.122952     -1.539655      1.528894
  C      -0.192411     -0.450645      2.355291
  C      -1.392720     -0.443176      3.037229
  C      -2.329325     -1.499068      2.925063
  C      -3.533150     -1.508994      3.711653
  O      -4.190093     -2.631600      3.835071
  C      -4.143201     -0.402137      4.422200
  F      -5.151716     -0.861925      5.236333
  S      -3.890408      1.208873      4.350499
  C      -7.074141     -5.532284      3.217796
  C      -7.920769     -6.522154      3.774451
  C      -9.208649     -6.218999      4.187392
  C      -9.738144     -4.925163      4.039924
  C      -8.963900     -3.952856      3.437263
  C      -7.643987     -4.226287      3.011316
  C      -6.944893     -3.258960      2.210627
  O      -5.733678     -3.322471      1.887269
  C      -7.692293     -2.075818      1.649461
  F      -8.532854     -2.433835      0.652094
  S      -7.497758     -0.569991      2.162657
  C      -2.610338     -4.332198      5.686981
  C      -1.301176     -4.185790      6.203000
  C      -1.054370     -3.439421      7.345010
  C      -2.101600     -2.830436      8.055336
  C      -3.398761     -3.010927      7.618752
  C      -3.686395     -3.754813      6.449966
  C      -5.052668     -4.027214      6.104889
  O      -5.461098     -4.452584      4.991835
  C      -6.154722     -3.939203      7.130071
  F      -7.178236     -3.199275      6.663308
  S      -6.211749     -4.739872      8.521931
  H      -0.471096     -3.426371      0.764078
  H       1.084712     -1.583789      1.015787
  H       0.512642      0.370905      2.483927
  H      -1.636860      0.385990      3.696988
  H      -7.534789     -7.526660      3.940237
  H      -9.812369     -7.000104      4.652908
  H     -10.746181     -4.696574      4.384136
  H      -9.369352     -2.950145      3.290872
  H      -0.458383     -4.607863      5.659163
  H      -0.023838     -3.310729      7.680084
  H      -1.895415     -2.230623      8.941136
  H      -4.223352     -2.557504      8.167630
  N      -4.082677     -4.475589     -0.097543
  H      -3.923701     -4.660554     -1.091560
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.462418033058
  N      -2.913452     -3.656961      1.840953
  C      -2.786099     -4.425745      0.588768
  C      -2.359336     -5.820455      1.006693
  N      -3.260073     -6.272034      2.105129
  C      -4.316186     -7.182184      1.583305
  C      -5.450165     -7.203653      2.574756
  N      -5.778490     -5.807901      2.860290
  Mo     -4.235641     -4.425752      3.163047
  N      -2.835962     -5.002493      4.501771
  C      -1.790438     -5.917270      4.037028
  C      -2.464290     -6.953668      3.167826
  H      -1.300227     -6.421257      4.882889
  H      -1.012700     -5.365882      3.478594
  H      -3.153005     -7.543603      3.786058
  H      -1.738576     -7.640789      2.704804
  H      -6.313104     -7.717972      2.125519
  H      -5.186287     -7.754951      3.496125
  H      -4.667564     -6.748215      0.640054
  H      -3.897381     -8.185670      1.402559
  H      -2.011189     -3.972313     -0.045274
  H      -4.545449     -3.565786     -0.026641
  H      -1.326939     -5.782730      1.376499
  H      -2.401455     -6.537285      0.173385
  C      -2.030271     -2.598916      2.040428
  C      -0.773875     -2.581226      1.378548
  C       0.123305     -1.539752      1.529287
  C      -0.193112     -0.449651      2.353896
  C      -1.393783     -0.441762      3.035178
  C      -2.329913     -1.498171      2.923823
  C      -3.533718     -1.508092      3.710237
  O      -4.189719     -2.631105      3.834721
  C      -4.144651     -0.400994      4.419615
  F      -5.152572     -0.860840      5.234447
  S      -3.893217      1.210143      4.346168
  C      -7.073557     -5.532195      3.218614
  C      -7.919954     -6.521946      3.775932
  C      -9.207444     -6.218544      4.189825
  C      -9.736939     -4.924661      4.042516
  C      -8.963262     -3.952652      3.438742
  C      -7.643688     -4.226292      3.011852
  C      -6.945163     -3.259796      2.209807
  O      -5.734062     -3.323160      1.886238
  C      -7.693364     -2.077559      1.647239
  F      -8.535319     -2.437500      0.651718
  S      -7.498319     -0.570719      2.157178
  C      -2.610377     -4.333094      5.687404
  C      -1.301228     -4.187215      6.203633
  C      -1.054480     -3.441862      7.346313
  C      -2.101724     -2.833509      8.057142
  C      -3.398849     -3.013253      7.620199
  C      -3.686380     -3.755781      6.450536
  C      -5.052636     -4.026850      6.104856
  O      -5.461057     -4.451894      4.991737
  C      -6.155312     -3.937266      7.129447
  F      -7.174450     -3.189980      6.665312
  S      -6.216841     -4.743959      8.517617
  H      -0.469750     -3.427825      0.766779
  H       1.085611     -1.584385      1.017253
  H       0.511434      0.372462      2.481691
  H      -1.638493      0.388096      3.693870
  H      -7.534041     -7.526502      3.941575
  H      -9.810865     -6.999485      4.656000
  H     -10.744602     -4.695909      4.387722
  H      -9.368684     -2.949958      3.292086
  H      -0.458481     -4.608830      5.659384
  H      -0.023992     -3.313513      7.681647
  H      -1.895586     -2.234688      8.943616
  H      -4.223430     -2.560297      8.169531
  N      -4.081131     -4.473779     -0.099171
  H      -3.921592     -4.653065     -1.094085
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.462420200722
  N      -2.912981     -3.657059      1.841025
  C      -2.785662     -4.425556      0.588895
  C      -2.359402     -5.820546      1.006607
  N      -3.260095     -6.272058      2.104871
  C      -4.316344     -7.181945      1.582619
  C      -5.450239     -7.203783      2.574098
  N      -5.777978     -5.808150      2.860656
  Mo     -4.235492     -4.425487      3.163114
  N      -2.836237     -5.002630      4.501822
  C      -1.790725     -5.917555      4.036860
  C      -2.464711     -6.953865      3.167661
  H      -1.300382     -6.421548      4.882612
  H      -1.013222     -5.365977      3.478333
  H      -3.153655     -7.543596      3.785821
  H      -1.739018     -7.641186      2.704877
  H      -6.313536     -7.717334      2.124695
  H      -5.186221     -7.755783      3.495006
  H      -4.667350     -6.747710      0.639344
  H      -3.897437     -8.185382      1.401780
  H      -2.010049     -3.972658     -0.044648
  H      -4.546336     -3.565773     -0.022812
  H      -1.327070     -5.782370      1.376669
  H      -2.401159     -6.537360      0.173310
  C      -2.030108     -2.598628      2.040454
  C      -0.773505     -2.581133      1.378954
  C       0.123462     -1.539410      1.529371
  C      -0.193361     -0.448964      2.353394
  C      -1.394140     -0.440972      3.034431
  C      -2.330119     -1.497571      2.923267
  C      -3.534068     -1.507397      3.709290
  O      -4.189645     -2.630588      3.834365
  C      -4.145451     -0.399988      4.417696
  F      -5.153945     -0.859581      5.232118
  S      -3.893675      1.211079      4.344344
  C      -7.072934     -5.532302      3.219379
  C      -7.918881     -6.521869      3.777699
  C      -9.206134     -6.218400      4.192245
  C      -9.735912     -4.924671      4.044378
  C      -8.962867     -3.952986      3.439340
  C      -7.643477     -4.226680      3.011902
  C      -6.945325     -3.260850      2.208900
  O      -5.734164     -3.323859      1.885545
  C      -7.694287     -2.079580      1.644778
  F      -8.540191     -2.442127      0.653531
  S      -7.497402     -0.571379      2.149946
  C      -2.610476     -4.333936      5.687820
  C      -1.301396     -4.188851      6.204425
  C      -1.054565     -3.444190      7.347550
  C      -2.101676     -2.835867      8.058588
  C      -3.398783     -3.014810      7.621271
  C      -3.686336     -3.756360      6.451006
  C      -5.052675     -4.025945      6.104787
  O      -5.460945     -4.450781      4.991609
  C      -6.155899     -3.934496      7.128758
  F      -7.171013     -3.180806      6.666508
  S      -6.221964     -4.746324      8.513701
  H      -0.468852     -3.427983      0.767798
  H       1.085933     -1.584243      1.017669
  H       0.510961      0.373383      2.480936
  H      -1.639033      0.388978      3.692945
  H      -7.532705     -7.526293      3.943615
  H      -9.809156     -6.999082      4.659367
  H     -10.743376     -4.695903      4.390166
  H      -9.368462     -2.950457      3.291999
  H      -0.458664     -4.610505      5.660178
  H      -0.024116     -3.316464      7.683242
  H      -1.895394     -2.237656      8.945437
  H      -4.223349     -2.562111      8.170878
  N      -4.080041     -4.472181     -0.100413
  H      -3.920134     -4.646250     -1.096139
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.462419897194
  N      -2.912367     -3.657020      1.841168
  C      -2.785416     -4.425077      0.589111
  C      -2.359544     -5.820415      1.006305
  N      -3.260305     -6.272066      2.104093
  C      -4.316592     -7.181716      1.581023
  C      -5.450298     -7.204377      2.572644
  N      -5.777117     -5.808978      2.861104
  Mo     -4.235449     -4.425281      3.163071
  N      -2.836800     -5.003030      4.501907
  C      -1.791337     -5.918076      4.036407
  C      -2.465543     -6.954129      3.167077
  H      -1.300770     -6.422270      4.881868
  H      -1.014282     -5.366016      3.477804
  H      -3.154804     -7.543586      3.785118
  H      -1.739809     -7.641699      2.704684
  H      -6.314201     -7.716745      2.123104
  H      -5.185855     -7.757665      3.492657
  H      -4.667050     -6.746995      0.637762
  H      -3.897182     -8.184900      1.399885
  H      -2.008974     -3.972783     -0.043858
  H      -4.548442     -3.566105     -0.015854
  H      -1.327264     -5.781765      1.376596
  H      -2.400845     -6.536746      0.172618
  C      -2.030171     -2.597933      2.040443
  C      -0.773638     -2.580194      1.378750
  C       0.123160     -1.538301      1.529140
  C      -0.193624     -0.448136      2.353559
  C      -1.394312     -0.440354      3.034660
  C      -2.330411     -1.496889      2.923120
  C      -3.534738     -1.506713      3.708447
  O      -4.190058     -2.630041      3.833747
  C      -4.146780     -0.399060      4.415717
  F      -5.158312     -0.858371      5.226883
  S      -3.894793      1.211981      4.343256
  C      -7.071910     -5.532973      3.220714
  C      -7.916905     -6.522119      3.781119
  C      -9.203733     -6.218523      4.196887
  C      -9.734028     -4.925087      4.047933
  C      -8.962109     -3.953997      3.440594
  C      -7.643122     -4.227879      3.011977
  C      -6.945588     -3.262967      2.207568
  O      -5.734216     -3.325246      1.884808
  C      -7.695829     -2.083120      1.641458
  F      -8.546888     -2.449360      0.655946
  S      -7.488129     -0.571527      2.131978
  C      -2.610870     -4.335365      5.688406
  C      -1.301987     -4.191669      6.205834
  C      -1.055061     -3.447928      7.349570
  C      -2.101939     -2.839345      8.060727
  C      -3.398972     -3.017024      7.622677
  C      -3.686504     -3.757148      6.451527
  C      -5.053029     -4.024319      6.104473
  O      -5.460997     -4.448967      4.991270
  C      -6.157028     -3.929512      7.127421
  F      -7.164871     -3.164122      6.668838
  S      -6.229275     -4.746649      8.508856
  H      -0.468382     -3.426726      0.767460
  H       1.085487     -1.583079      1.017164
  H       0.510643      0.374230      2.481339
  H      -1.639122      0.389150      3.693749
  H      -7.530067     -7.526188      3.947755
  H      -9.805989     -6.998648      4.665915
  H     -10.741139     -4.696268      4.394728
  H      -9.368053     -2.951752      3.292219
  H      -0.459174     -4.613677      5.661982
  H      -0.024696     -3.321374      7.685968
  H      -1.895386     -2.241943      8.948051
  H      -4.223614     -2.564715      8.172565
  N      -4.078760     -4.469848     -0.102108
  H      -3.918379     -4.635167     -1.099144
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.462423643395
  N      -2.911766     -3.656845      1.841257
  C      -2.785010     -4.424952      0.589305
  C      -2.359118     -5.820286      1.006442
  N      -3.260340     -6.272112      2.103655
  C      -4.316566     -7.181599      1.580064
  C      -5.450223     -7.204608      2.571754
  N      -5.776580     -5.809304      2.861071
  Mo     -4.235432     -4.425035      3.162888
  N      -2.837049     -5.003246      4.502040
  C      -1.791803     -5.918546      4.036490
  C      -2.466137     -6.954327      3.166937
  H      -1.301503     -6.423018      4.881931
  H      -1.014655     -5.366472      3.478048
  H      -3.155668     -7.543601      3.784831
  H      -1.740350     -7.642064      2.704856
  H      -6.314408     -7.716496      2.122230
  H      -5.185635     -7.758558      3.491329
  H      -4.666697     -6.746577      0.636818
  H      -3.896872     -8.184618      1.398668
  H      -2.008358     -3.972771     -0.043504
  H      -4.549658     -3.567164     -0.011757
  H      -1.326904     -5.781847      1.376926
  H      -2.400228     -6.536015      0.172222
  C      -2.029788     -2.597667      2.040444
  C      -0.773470     -2.579697      1.378272
  C       0.123493     -1.538001      1.529006
  C      -0.192801     -0.448314      2.354225
  C      -1.393411     -0.440562      3.035410
  C      -2.329870     -1.496767      2.923330
  C      -3.534614     -1.506379      3.708085
  O      -4.190241     -2.629545      3.833169
  C      -4.146824     -0.398483      4.414796
  F      -5.159489     -0.857500      5.224854
  S      -3.893207      1.212360      4.344187
  C      -7.071439     -5.533358      3.220979
  C      -7.915830     -6.522269      3.782531
  C      -9.202637     -6.218746      4.198498
  C      -9.733325     -4.925578      4.048582
  C      -8.961914     -3.954759      3.440142
  C      -7.643022     -4.228684      3.011242
  C      -6.945537     -3.263963      2.206572
  O      -5.733759     -3.325892      1.884956
  C      -7.696110     -2.084985      1.639185
  F      -8.559906     -2.454988      0.666193
  S      -7.486642     -0.572125      2.125264
  C      -2.611029     -4.335665      5.688549
  C      -1.302274     -4.192834      6.206483
  C      -1.055189     -3.449297      7.350350
  C      -2.101822     -2.840060      8.061320
  C      -3.398816     -3.016927      7.622784
  C      -3.686439     -3.756686      6.451436
  C      -5.053146     -4.022593      6.104038
  O      -5.460950     -4.447425      4.990885
  C      -6.157417     -3.925591      7.126326
  F      -7.162636     -3.156621      6.667822
  S      -6.234596     -4.747510      8.504579
  H      -0.468232     -3.425701      0.766241
  H       1.085547     -1.582681      1.016504
  H       0.511754      0.373728      2.482525
  H      -1.638024      0.388564      3.695023
  H      -7.528418     -7.526005      3.949908
  H      -9.804521     -6.998571      4.668490
  H     -10.740414     -4.696792      4.395467
  H      -9.368200     -2.952734      3.291177
  H      -0.459419     -4.615488      5.663196
  H      -0.024846     -3.323580      7.687128
  H      -1.895030     -2.242894      8.948749
  H      -4.223489     -2.564499      8.172557
  N      -4.077707     -4.469163     -0.102998
  H      -3.916931     -4.629312     -1.100723
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.462424708022
  N      -2.912165     -3.656750      1.841045
  C      -2.785346     -4.425209      0.589045
  C      -2.358998     -5.820240      1.006489
  N      -3.260345     -6.272113      2.103808
  C      -4.316385     -7.181851      1.580524
  C      -5.450120     -7.204673      2.572192
  N      -5.776957     -5.809294      2.860803
  Mo     -4.235604     -4.425350      3.162659
  N      -2.836891     -5.003140      4.501975
  C      -1.791638     -5.918298      4.036687
  C      -2.465801     -6.954131      3.167061
  H      -1.301558     -6.422836      4.882251
  H      -1.014187     -5.366416      3.478425
  H      -3.155133     -7.543610      3.784991
  H      -1.739961     -7.641673      2.704794
  H      -6.314014     -7.717169      2.122771
  H      -5.185686     -7.758163      3.492090
  H      -4.666863     -6.746933      0.637364
  H      -3.896733     -8.184865      1.399051
  H      -2.009373     -3.972650     -0.044295
  H      -4.549789     -3.567846     -0.013615
  H      -1.326728     -5.782377      1.376750
  H      -2.400523     -6.535939      0.172213
  C      -2.029966     -2.597838      2.040212
  C      -0.773737     -2.579528      1.377851
  C       0.123284     -1.537948      1.528974
  C      -0.192865     -0.448556      2.354621
  C      -1.393424     -0.441074      3.035935
  C      -2.329777     -1.497295      2.923691
  C      -3.534335     -1.507057      3.708784
  O      -4.190395     -2.630030      3.833219
  C      -4.145827     -0.399419      4.416594
  F      -5.156328     -0.858677      5.229084
  S      -3.890074      1.211203      4.348295
  C      -7.071912     -5.533476      3.220398
  C      -7.916613     -6.522485      3.781272
  C      -9.203521     -6.218901      4.196916
  C      -9.733895     -4.925556      4.047560
  C      -8.962074     -3.954570      3.439845
  C      -7.643161     -4.228604      3.011077
  C      -6.945428     -3.263375      2.207028
  O      -5.733623     -3.325645      1.885524
  C      -7.695519     -2.083845      1.640688
  F      -8.558805     -2.452566      0.666755
  S      -7.484154     -0.571248      2.126806
  C      -2.611116     -4.334886      5.688133
  C      -1.302338     -4.191491      6.205887
  C      -1.055378     -3.447393      7.349399
  C      -2.102130     -2.838014      8.060094
  C      -3.399102     -3.015404      7.621703
  C      -3.686661     -3.755977      6.450837
  C      -5.053301     -4.023006      6.103812
  O      -5.461274     -4.448198      4.990796
  C      -6.157193     -3.927162      7.126493
  F      -7.165596     -3.163309      6.666071
  S      -6.231762     -4.746284      8.506534
  H      -0.468758     -3.425260      0.765341
  H       1.085239     -1.582340      1.016255
  H       0.511769      0.373376      2.483184
  H      -1.638140      0.388003      3.695599
  H      -7.529399     -7.526327      3.948428
  H      -9.805719     -6.998883      4.666252
  H     -10.741036     -4.696672      4.394219
  H      -9.368243     -2.952401      3.291572
  H      -0.459434     -4.614190      5.662710
  H      -0.025013     -3.321248      7.685950
  H      -1.895495     -2.240398      8.947257
  H      -4.223805     -2.562623      8.171107
  N      -4.078618     -4.470660     -0.102112
  H      -3.918096     -4.633534     -1.099485
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.462425477741
  N      -2.912584     -3.656414      1.840836
  C      -2.785580     -4.425306      0.588666
  C      -2.358651     -5.819921      1.006594
  N      -3.260289     -6.271984      2.103920
  C      -4.316031     -7.181968      1.580879
  C      -5.449911     -7.204680      2.572472
  N      -5.777305     -5.809244      2.860372
  Mo     -4.235809     -4.425679      3.162359
  N      -2.836632     -5.003151      4.501936
  C      -1.791420     -5.918109      4.036959
  C      -2.465358     -6.953884      3.167081
  H      -1.301745     -6.422902      4.882657
  H      -1.013436     -5.366521      3.479079
  H      -3.154476     -7.543687      3.784961
  H      -1.739471     -7.641145      2.704503
  H      -6.313448     -7.717817      2.123043
  H      -5.185818     -7.757773      3.492713
  H      -4.666966     -6.747014      0.637902
  H      -3.896476     -8.184955      1.399130
  H      -2.010484     -3.972272     -0.045333
  H      -4.550611     -3.569088     -0.014938
  H      -1.326377     -5.782868      1.376746
  H      -2.400610     -6.535568      0.172227
  C      -2.029981     -2.598006      2.040054
  C      -0.773937     -2.579248      1.377332
  C       0.123284     -1.537954      1.529038
  C      -0.192487     -0.449015      2.355408
  C      -1.392944     -0.441840      3.036960
  C      -2.329288     -1.497966      2.924454
  C      -3.533569     -1.507935      3.710071
  O      -4.190340     -2.630568      3.833457
  C      -4.144401     -0.400689      4.419245
  F      -5.156831     -0.859859      5.229155
  S      -3.890080      1.210118      4.349690
  C      -7.072435     -5.533679      3.219460
  C      -7.917445     -6.522890      3.779409
  C      -9.204469     -6.219267      4.194720
  C      -9.734449     -4.925693      4.046228
  C      -8.962229     -3.954461      3.439311
  C      -7.643340     -4.228618      3.010546
  C      -6.945208     -3.262645      2.207404
  O      -5.733160     -3.325349      1.886706
  C      -7.694603     -2.082618      1.642051
  F      -8.562121     -2.450765      0.671628
  S      -7.479316     -0.569849      2.126083
  C      -2.611181     -4.334227      5.687744
  C      -1.302371     -4.190368      6.205374
  C      -1.055578     -3.445968      7.348696
  C      -2.102470     -2.836539      8.059180
  C      -3.399388     -3.014228      7.620767
  C      -3.686868     -3.755434      6.450262
  C      -5.053420     -4.023593      6.103560
  O      -5.461677     -4.449206      4.990702
  C      -6.156910     -3.929101      7.126621
  F      -7.167160     -3.167399      6.666142
  S      -6.226786     -4.741663      8.510751
  H      -0.469480     -3.424577      0.764031
  H       1.085086     -1.582019      1.015999
  H       0.512349      0.372674      2.484363
  H      -1.637657      0.387154      3.696751
  H      -7.530431     -7.526866      3.946175
  H      -9.807052     -6.999504      4.663144
  H     -10.741601     -4.696683      4.392759
  H      -9.368352     -2.952136      3.292071
  H      -0.459416     -4.613018      5.662238
  H      -0.025184     -3.319499      7.685042
  H      -1.896057     -2.238757      8.946285
  H      -4.224119     -2.560996      8.169721
  N      -4.079618     -4.472351     -0.101088
  H      -3.919370     -4.637253     -1.098221
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.462426370618
  N      -2.912289     -3.656151      1.840846
  C      -2.785293     -4.424995      0.588679
  C      -2.358523     -5.819659      1.006629
  N      -3.260363     -6.271792      2.103679
  C      -4.315998     -7.181726      1.580236
  C      -5.449821     -7.204911      2.571877
  N      -5.776842     -5.809598      2.860699
  Mo     -4.235811     -4.425501      3.162261
  N      -2.836844     -5.003187      4.502097
  C      -1.791701     -5.918187      4.036974
  C      -2.465692     -6.953799      3.166946
  H      -1.302093     -6.423207      4.882570
  H      -1.013712     -5.366508      3.479211
  H      -3.154952     -7.543530      3.784732
  H      -1.739793     -7.641139      2.704492
  H      -6.313591     -7.717529      2.122316
  H      -5.185660     -7.758665      3.491706
  H      -4.666788     -6.746441      0.637348
  H      -3.896203     -8.184557      1.398186
  H      -2.009917     -3.972266     -0.045182
  H      -4.552568     -3.570055     -0.010163
  H      -1.326309     -5.782665      1.376984
  H      -2.400357     -6.535090      0.172079
  C      -2.029838     -2.597661      2.039948
  C      -0.774058     -2.578707      1.376726
  C       0.123301     -1.537558      1.528509
  C      -0.192011     -0.448958      2.355504
  C      -1.392280     -0.441864      3.037368
  C      -2.328921     -1.497739      2.924603
  C      -3.533318     -1.507682      3.710078
  O      -4.190307     -2.630201      3.833157
  C      -4.144503     -0.400460      4.419022
  F      -5.159133     -0.859657      5.226258
  S      -3.890901      1.210458      4.349658
  C      -7.071942     -5.534013      3.220092
  C      -7.916459     -6.522986      3.781115
  C      -9.203179     -6.219157      4.197241
  C      -9.733257     -4.925643      4.048473
  C      -8.961664     -3.954781      3.440180
  C      -7.643144     -4.229231      3.010433
  C      -6.945266     -3.263641      2.206611
  O      -5.732911     -3.326072      1.886912
  C      -7.695252     -2.084469      1.640175
  F      -8.571397     -2.455446      0.678547
  S      -7.470547     -0.569255      2.112283
  C      -2.611391     -4.334600      5.688049
  C      -1.302667     -4.191427      6.206116
  C      -1.055848     -3.447437      7.349703
  C      -2.102624     -2.837735      8.060135
  C      -3.399480     -3.014691      7.621263
  C      -3.686965     -3.755359      6.450413
  C      -5.053590     -4.022417      6.103315
  O      -5.461857     -4.448158      4.990538
  C      -6.157476     -3.926021      7.125793
  F      -7.166027     -3.162602      6.664466
  S      -6.233334     -4.745771      8.505293
  H      -0.469741     -3.423729      0.762915
  H       1.084885     -1.581583      1.015057
  H       0.512997      0.372556      2.484637
  H      -1.636679      0.386841      3.697604
  H      -7.529151     -7.526808      3.948170
  H      -9.805419     -6.999095      4.666600
  H     -10.740089     -4.696446      4.395814
  H      -9.368011     -2.952577      3.292701
  H      -0.459681     -4.614305      5.663211
  H      -0.025486     -3.321580      7.686381
  H      -1.896123     -2.240364      8.947492
  H      -4.224220     -2.561374      8.170158
  N      -4.078980     -4.471379     -0.101837
  H      -3.918484     -4.630356     -1.099838
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.462427755678
  N      -2.911476     -3.655962      1.840606
  C      -2.784607     -4.424510      0.588553
  C      -2.358293     -5.819435      1.006339
  N      -3.260408     -6.271642      2.102788
  C      -4.315788     -7.181601      1.578369
  C      -5.449550     -7.205801      2.569995
  N      -5.775699     -5.810759      2.860819
  Mo     -4.235844     -4.425264      3.161680
  N      -2.837629     -5.003339      4.502156
  C      -1.792412     -5.918349      4.036612
  C      -2.466446     -6.953784      3.166413
  H      -1.302644     -6.423618      4.881927
  H      -1.014801     -5.366164      3.478903
  H      -3.156084     -7.543226      3.784031
  H      -1.740440     -7.641375      2.704466
  H      -6.313870     -7.717185      2.120141
  H      -5.185100     -7.760931      3.488917
  H      -4.665981     -6.745875      0.635449
  H      -3.895225     -8.184073      1.396097
  H      -2.008289     -3.972599     -0.044736
  H      -4.555762     -3.571677     -0.000936
  H      -1.326222     -5.781953      1.377194
  H      -2.399511     -6.534482      0.171485
  C      -2.029695     -2.596925      2.039495
  C      -0.774368     -2.577436      1.375398
  C       0.123008     -1.536315      1.527252
  C      -0.191662     -0.448428      2.355448
  C      -1.391564     -0.441701      3.037878
  C      -2.328640     -1.497228      2.924470
  C      -3.533432     -1.507110      3.709260
  O      -4.190585     -2.629535      3.832078
  C      -4.145249     -0.399713      4.417320
  F      -5.158895     -0.859369      5.225914
  S      -3.887574      1.210783      4.354024
  C      -7.070703     -5.535032      3.220939
  C      -7.914074     -6.523390      3.784635
  C      -9.200200     -6.219196      4.202354
  C      -9.730753     -4.925990      4.052297
  C      -8.960595     -3.956029      3.440833
  C      -7.642719     -4.230953      3.009383
  C      -6.945430     -3.266452      2.203948
  O      -5.732520     -3.327975      1.886090
  C      -7.696929     -2.089283      1.634645
  F      -8.591156     -2.466629      0.692191
  S      -7.458729     -0.569918      2.086582
  C      -2.612308     -4.335842      5.688649
  C      -1.303919     -4.194218      6.208001
  C      -1.057300     -3.451255      7.352323
  C      -2.104002     -2.841210      8.062582
  C      -3.400634     -3.016655      7.622491
  C      -3.687809     -3.755755      6.450587
  C      -5.054521     -4.020118      6.102292
  O      -5.462414     -4.445976      4.989568
  C      -6.159508     -3.919538      7.123347
  F      -7.159422     -3.142763      6.665832
  S      -6.243205     -4.745164      8.498785
  H      -0.469853     -3.421804      0.760755
  H       1.084182     -1.580160      1.013018
  H       0.513479      0.372923      2.484931
  H      -1.635434      0.386231      3.699228
  H      -7.526013     -7.526776      3.952661
  H      -9.801555     -6.998361      4.674115
  H     -10.737009     -4.696515      4.401135
  H      -9.367464     -2.954195      3.292140
  H      -0.460715     -4.617495      5.665751
  H      -0.027118     -3.326772      7.690072
  H      -1.897459     -2.244807      8.950571
  H      -4.225595     -2.563668      8.171422
  N      -4.077230     -4.469041     -0.104038
  H      -3.916174     -4.615935     -1.103675
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.462429606657
  N      -2.911829     -3.655806      1.840364
  C      -2.784922     -4.424591      0.588194
  C      -2.358309     -5.819290      1.006265
  N      -3.260382     -6.271471      2.102969
  C      -4.315612     -7.181683      1.578915
  C      -5.449468     -7.205636      2.570469
  N      -5.776120     -5.810512      2.860439
  Mo     -4.236020     -4.425365      3.161444
  N      -2.837427     -5.003064      4.501999
  C      -1.792142     -5.917899      4.036645
  C      -2.466017     -6.953466      3.166468
  H      -1.302444     -6.423139      4.882047
  H      -1.014313     -5.365896      3.479020
  H      -3.155447     -7.543105      3.784145
  H      -1.740023     -7.640876      2.704260
  H      -6.313469     -7.717614      2.120646
  H      -5.185231     -7.760178      3.489806
  H      -4.666152     -6.746185      0.636017
  H      -3.895165     -8.184211      1.396735
  H      -2.009178     -3.972470     -0.045553
  H      -4.555828     -3.571976     -0.003162
  H      -1.326211     -5.782049      1.377007
  H      -2.399776     -6.534585      0.171612
  C      -2.029594     -2.597181      2.039456
  C      -0.774102     -2.577648      1.375644
  C       0.123350     -1.536645      1.527835
  C      -0.191413     -0.448742      2.355972
  C      -1.391395     -0.442097      3.038284
  C      -2.328286     -1.497716      2.924869
  C      -3.532838     -1.507600      3.709940
  O      -4.190403     -2.629804      3.832300
  C      -4.143921     -0.400254      4.418801
  F      -5.158806     -0.859395      5.225967
  S      -3.886425      1.210225      4.354377
  C      -7.071184     -5.534929      3.220230
  C      -7.914826     -6.523484      3.783186
  C      -9.200972     -6.219278      4.200835
  C      -9.731218     -4.925873      4.051622
  C      -8.960796     -3.955693      3.440785
  C      -7.642973     -4.230643      3.009202
  C      -6.945430     -3.265675      2.204339
  O      -5.732448     -3.327504      1.886775
  C      -7.696401     -2.088092      1.635615
  F      -8.592221     -2.464747      0.694380
  S      -7.456783     -0.568850      2.087338
  C      -2.612291     -4.335196      5.688310
  C      -1.303840     -4.193043      6.207435
  C      -1.057353     -3.449843      7.351607
  C      -2.104216     -2.839970      8.061789
  C      -3.400839     -3.015856      7.621864
  C      -3.687953     -3.755471      6.450251
  C      -5.054545     -4.020925      6.102246
  O      -5.462618     -4.446929      4.989557
  C      -6.159239     -3.921928      7.123723
  F      -7.162159     -3.149685      6.664898
  S      -6.239533     -4.743982      8.501533
  H      -0.469724     -3.422043      0.761016
  H       1.084644     -1.580420      1.013819
  H       0.513729      0.372588      2.485538
  H      -1.635425      0.385967      3.699465
  H      -7.527026     -7.527041      3.950744
  H      -9.802561     -6.998685      4.671905
  H     -10.737426     -4.696320      4.400542
  H      -9.367585     -2.953733      3.292885
  H      -0.460642     -4.616111      5.665010
  H      -0.027155     -3.324918      7.689139
  H      -1.897879     -2.243354      8.949688
  H      -4.225790     -2.562673      8.170611
  N      -4.078175     -4.470163     -0.103262
  H      -3.917381     -4.619873     -1.102574
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670652-cZCk/orca E -7244.462430764640
  N      -2.911999     -3.655461      1.840017
  C      -2.785004     -4.424297      0.587756
  C      -2.358258     -5.818880      1.006042
  N      -3.260353     -6.271061      2.102843
  C      -4.315304     -7.181610      1.578839
  C      -5.449260     -7.205683      2.570282
  N      -5.776259     -5.810574      2.859952
  Mo     -4.236284     -4.425284      3.160937
  N      -2.837514     -5.002622      4.501795
  C      -1.792074     -5.917223      4.036487
  C      -2.465763     -6.952930      3.166319
  H      -1.302315     -6.422450      4.881875
  H      -1.014202     -5.365209      3.478922
  H      -3.155082     -7.542693      3.784008
  H      -1.739745     -7.640211      2.703979
  H      -6.313049     -7.717953      2.120370
  H      -5.185128     -7.759969      3.489802
  H      -4.666011     -6.746269      0.635927
  H      -3.894679     -8.184072      1.396751
  H      -2.009463     -3.972202     -0.046205
  H      -4.556887     -3.572535     -0.002551
  H      -1.326199     -5.781608      1.376887
  H      -2.399698     -6.534385      0.171570
  C      -2.029385     -2.597260      2.039387
  C      -0.773993     -2.577678      1.375393
  C       0.123810     -1.537062      1.528021
  C      -0.190474     -0.449491      2.356778
  C      -1.390371     -0.442846      3.039262
  C      -2.327592     -1.498110      2.925438
  C      -3.532114     -1.507883      3.710545
  O      -4.190247     -2.629783      3.832233
  C      -4.142974     -0.400597      4.419802
  F      -5.159051     -0.859599      5.225479
  S      -3.885175      1.209845      4.355841
  C      -7.071314     -5.535133      3.219729
  C      -7.914804     -6.523712      3.782864
  C      -9.200663     -6.219342      4.201273
  C      -9.730710     -4.925787      4.052759
  C      -8.960618     -3.955694      3.441346
  C      -7.643188     -4.230857      3.008722
  C      -6.945631     -3.265782      2.203852
  O      -5.732353     -3.327544      1.887356
  C      -7.696623     -2.088523      1.634638
  F      -8.601764     -2.466860      0.702963
  S      -7.448858     -0.567648      2.076626
  C      -2.612645     -4.334779      5.688123
  C      -1.304241     -4.192452      6.207402
  C      -1.058012     -3.449304      7.351643
  C      -2.105074     -2.839578      8.061674
  C      -3.401611     -3.015559      7.621564
  C      -3.688512     -3.755273      6.449941
  C      -5.054967     -4.021149      6.101853
  O      -5.463086     -4.447306      4.989191
  C      -6.159735     -3.922687      7.123337
  F      -7.163640     -3.152094      6.663813
  S      -6.239202     -4.743503      8.501951
  H      -0.470055     -3.421874      0.760273
  H       1.085037     -1.580836      1.013881
  H       0.514940      0.371558      2.486628
  H      -1.634027      0.385008      3.700842
  H      -7.527064     -7.527339      3.950105
  H      -9.802130     -6.998763      4.672478
  H     -10.736563     -4.696025      4.402560
  H      -9.367507     -2.953708      3.294004
  H      -0.460973     -4.615339      5.664946
  H      -0.027865     -3.324240      7.689285
  H      -1.898996     -2.242983      8.949650
  H      -4.226631     -2.562318      8.170141
  N      -4.078563     -4.470304     -0.103228
  H      -3.917806     -4.618926     -1.102727
