81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.284625656558
  N      -2.590050     -3.532472      2.925400
  C      -1.855529     -4.295307      1.934789
  C      -2.071420     -5.791506      2.187148
  N      -3.473787     -6.040759      2.548703
  C      -4.321478     -6.077487      1.348518
  C      -5.753376     -5.680229      1.714857
  N      -5.717495     -4.563789      2.640725
  Mo     -4.109677     -4.443124      3.819017
  N      -3.888338     -5.844172      5.309665
  C      -3.189441     -7.009415      4.798166
  C      -3.614949     -7.262154      3.348487
  H      -3.424053     -7.913523      5.379509
  H      -2.092022     -6.869967      4.839918
  H      -4.674486     -7.528071      3.362755
  H      -3.039870     -8.092138      2.921275
  H      -6.302760     -5.415975      0.797743
  H      -6.275280     -6.545974      2.159984
  H      -3.932833     -5.332334      0.649883
  H      -4.298220     -7.062886      0.870353
  H      -0.776500     -4.082963      1.974127
  H      -2.197725     -4.028797      0.916198
  H      -1.447251     -6.083292      3.034323
  H      -1.770684     -6.379904      1.313078
  C      -5.745560     -0.446101      1.356474
  C      -4.308193     -0.945223      1.399301
  N      -4.014100     -1.669264      2.633591
  C      -2.614023     -2.120607      2.709922
  C      -1.886870     -1.315485      3.829500
  C      -0.383871     -1.236463      3.613171
  F       0.151944     -2.510538      3.645250
  C      -7.470065     -0.714825      4.694071
  C      -7.920516     -2.049541      4.111399
  N      -6.807228     -2.722221      3.471190
  C      -7.006838     -4.067889      2.998402
  C      -7.647846     -5.006472      4.085859
  C      -6.683296     -4.955544      5.235601
  F      -6.550996     -6.170018      5.897663
  C      -0.513044     -3.465071      7.504237
  C      -0.941322     -4.301945      6.294428
  N      -2.373703     -4.184844      6.015097
  C      -3.324761     -5.235295      6.480614
  C      -2.790739     -6.206091      7.551047
  C      -3.952391     -6.964878      8.182489
  F      -3.468597     -7.981543      8.961727
  H      -5.966398     -0.049448      0.371020
  H      -5.887003      0.342024      2.090349
  H      -6.427595     -1.260501      1.587425
  H      -3.628043     -0.088192      1.331048
  H      -4.121995     -1.585794      0.518332
  H      -4.553857     -2.541595      2.630620
  H      -2.099051     -1.873862      1.762057
  H      -2.084272     -1.798753      4.790525
  H      -2.291391     -0.302486      3.850310
  H      -0.130102     -0.821586      2.633920
  H       0.113751     -0.674776      4.408047
  H      -7.083759     -0.071036      3.911724
  H      -6.680803     -0.879043      5.427212
  H      -8.307055     -0.221961      5.177687
  H      -8.709143     -1.880836      3.368756
  H      -8.361972     -2.641813      4.931649
  H      -6.032860     -2.778803      4.107337
  H      -7.689152     -4.050376      2.126049
  H      -8.660626     -4.688628      4.331937
  H      -7.702232     -6.023624      3.696580
  H      -5.692864     -4.755162      4.736235
  H      -6.933908     -4.216632      6.009703
  H      -0.792946     -2.424173      7.353993
  H       0.563301     -3.528876      7.625460
  H      -0.992700     -3.817293      8.413164
  H      -0.407831     -3.932407      5.414308
  H      -0.630193     -5.342497      6.449517
  H      -2.547559     -4.265395      5.002711
  H      -4.151425     -4.690838      6.989849
  H      -2.093945     -6.931350      7.130080
  H      -2.270129     -5.639978      8.323844
  H      -4.551204     -6.318491      8.832551
  H      -4.598989     -7.414879      7.422168
  N      -3.604690     -3.130432      5.418620
  N      -3.308447     -2.360361      6.357003
  H      -3.112467     -2.718649      7.291771
  H      -3.254232     -1.351700      6.214759
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.348034734256
  N      -2.597308     -3.530320      2.929563
  C      -1.869692     -4.298677      1.931182
  C      -2.073459     -5.793089      2.183245
  N      -3.473885     -6.054942      2.554638
  C      -4.332800     -6.094355      1.355809
  C      -5.761474     -5.712616      1.734880
  N      -5.730225     -4.594830      2.666515
  Mo     -4.114034     -4.459049      3.839321
  N      -3.869023     -5.880598      5.318665
  C      -3.161762     -7.040137      4.795669
  C      -3.599355     -7.286487      3.352062
  H      -3.386849     -7.952004      5.371562
  H      -2.064136     -6.895111      4.832414
  H      -4.658979     -7.561069      3.372001
  H      -3.021176     -8.110750      2.913358
  H      -6.319165     -5.449529      0.821355
  H      -6.274441     -6.584877      2.180354
  H      -3.954169     -5.342684      0.655788
  H      -4.303481     -7.079598      0.872894
  H      -0.789893     -4.085001      1.963517
  H      -2.219488     -4.031164      0.915033
  H      -1.440201     -6.084762      3.026536
  H      -1.776536     -6.379519      1.304251
  C      -5.691491     -0.311091      1.375640
  C      -4.270517     -0.863588      1.380570
  N      -3.979780     -1.591526      2.615918
  C      -2.591778     -2.102818      2.688180
  C      -1.823581     -1.300242      3.778991
  C      -0.322101     -1.271112      3.542366
  F       0.186238     -2.568108      3.595173
  C      -7.476912     -0.703944      4.643650
  C      -7.952613     -2.052610      4.112756
  N      -6.844714     -2.747014      3.483483
  C      -7.033615     -4.108813      3.029888
  C      -7.664296     -5.052687      4.123387
  C      -6.705804     -4.998652      5.281810
  F      -6.572007     -6.214930      5.946666
  C      -0.506984     -3.470344      7.549385
  C      -0.924556     -4.298515      6.328097
  N      -2.366156     -4.208929      6.043565
  C      -3.309736     -5.281674      6.495433
  C      -2.763923     -6.255464      7.553677
  C      -3.916078     -7.035831      8.176118
  F      -3.414085     -8.061091      8.951416
  H      -5.926187      0.094370      0.391805
  H      -5.790445      0.485002      2.116593
  H      -6.398494     -1.102122      1.626727
  H      -3.556318     -0.033854      1.293281
  H      -4.129461     -1.513191      0.495492
  H      -4.562477     -2.434698      2.626668
  H      -2.075792     -1.888586      1.731768
  H      -2.018491     -1.753019      4.749734
  H      -2.197568     -0.272146      3.782557
  H      -0.070517     -0.881734      2.548891
  H       0.201508     -0.703429      4.319843
  H      -7.088062     -0.090992      3.828194
  H      -6.678323     -0.852098      5.375600
  H      -8.303162     -0.179203      5.121778
  H      -8.748016     -1.899932      3.370764
  H      -8.394584     -2.617173      4.954534
  H      -6.059980     -2.781925      4.124158
  H      -7.715910     -4.101857      2.157653
  H      -8.682027     -4.739777      4.365989
  H      -7.709411     -6.074236      3.735951
  H      -5.711255     -4.791002      4.780769
  H      -6.958717     -4.260310      6.055787
  H      -0.801619     -2.427894      7.415087
  H       0.574253     -3.518983      7.669721
  H      -0.980137     -3.842542      8.458991
  H      -0.397311     -3.907942      5.451140
  H      -0.599143     -5.338375      6.468429
  H      -2.527741     -4.279362      5.023231
  H      -4.142853     -4.752717      7.006243
  H      -2.055356     -6.969116      7.124957
  H      -2.249389     -5.689081      8.334452
  H      -4.524747     -6.400472      8.832009
  H      -4.557369     -7.485498      7.407983
  N      -3.672270     -3.131530      5.432458
  N      -3.554173     -2.230199      6.335300
  H      -3.375041     -2.472442      7.310327
  H      -3.580418     -1.238084      6.092326
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.388685189146
  N      -2.599620     -3.536395      2.930211
  C      -1.878853     -4.308888      1.921143
  C      -2.075403     -5.800098      2.170993
  N      -3.477831     -6.071619      2.552631
  C      -4.352789     -6.109556      1.356226
  C      -5.774423     -5.736250      1.752370
  N      -5.738775     -4.615169      2.690140
  Mo     -4.113540     -4.470798      3.855600
  N      -3.841783     -5.915779      5.317111
  C      -3.130028     -7.073709      4.782462
  C      -3.588529     -7.315227      3.348490
  H      -3.345505     -7.991580      5.355842
  H      -2.031878     -6.927088      4.809539
  H      -4.649034     -7.595845      3.376773
  H      -3.011817     -8.135055      2.894483
  H      -6.340833     -5.470404      0.843813
  H      -6.284174     -6.611251      2.199103
  H      -3.981568     -5.352810      0.654522
  H      -4.321663     -7.094617      0.867671
  H      -0.798188     -4.094858      1.947265
  H      -2.235302     -4.037612      0.908097
  H      -1.434780     -6.095795      3.010614
  H      -1.784889     -6.386154      1.286968
  C      -5.638723     -0.213891      1.401740
  C      -4.230044     -0.800439      1.373873
  N      -3.947814     -1.540662      2.606934
  C      -2.570826     -2.097439      2.676087
  C      -1.769883     -1.312777      3.752473
  C      -0.269979     -1.319489      3.510396
  F       0.223045     -2.636420      3.571691
  C      -7.506253     -0.682742      4.598006
  C      -7.989167     -2.045259      4.104836
  N      -6.875978     -2.753036      3.492478
  C      -7.055715     -4.130307      3.056979
  C      -7.684782     -5.072385      4.155169
  C      -6.742149     -5.021871      5.330176
  F      -6.621831     -6.239572      6.002894
  C      -0.520602     -3.435961      7.584319
  C      -0.906752     -4.266442      6.355400
  N      -2.354815     -4.218923      6.058359
  C      -3.288496     -5.317522      6.500988
  C      -2.725465     -6.282775      7.552575
  C      -3.862465     -7.087815      8.170148
  F      -3.334015     -8.112898      8.950348
  H      -5.886200      0.209247      0.422910
  H      -5.713381      0.578213      2.156982
  H      -6.361950     -0.994746      1.658282
  H      -3.490097      0.008996      1.281171
  H      -4.120000     -1.446399      0.479402
  H      -4.567974     -2.357049      2.620125
  H      -2.055662     -1.906188      1.713534
  H      -1.968847     -1.751403      4.732380
  H      -2.118706     -0.272365      3.749512
  H      -0.015092     -0.939412      2.510834
  H       0.267934     -0.752216      4.282074
  H      -7.110926     -0.090682      3.762324
  H      -6.705130     -0.812325      5.337018
  H      -8.331082     -0.136053      5.064908
  H      -8.785322     -1.911064      3.356564
  H      -8.436128     -2.590592      4.959865
  H      -6.085000     -2.765553      4.142145
  H      -7.733456     -4.132387      2.182241
  H      -8.706828     -4.755147      4.387521
  H      -7.726046     -6.099208      3.771529
  H      -5.739600     -4.815615      4.835305
  H      -6.994543     -4.279095      6.099709
  H      -0.840977     -2.396008      7.456088
  H       0.565170     -3.455530      7.714553
  H      -0.990023     -3.826873      8.493545
  H      -0.385998     -3.856193      5.481030
  H      -0.560374     -5.302609      6.487644
  H      -2.491962     -4.282893      5.038547
  H      -4.130608     -4.804821      7.006226
  H      -1.999424     -6.982630      7.121734
  H      -2.221030     -5.707060      8.337577
  H      -4.486096     -6.463296      8.826425
  H      -4.495056     -7.547012      7.397370
  N      -3.753554     -3.132794      5.417018
  N      -3.735657     -2.184539      6.294461
  H      -3.571134     -2.378908      7.284437
  H      -3.808353     -1.208906      6.003050
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.421839978435
  N      -2.598602     -3.540746      2.929792
  C      -1.884600     -4.315879      1.911340
  C      -2.075477     -5.804877      2.158692
  N      -3.479162     -6.082604      2.548993
  C      -4.368148     -6.115990      1.357118
  C      -5.783292     -5.746022      1.769587
  N      -5.740521     -4.623397      2.712323
  Mo     -4.107792     -4.475142      3.868235
  N      -3.814791     -5.940989      5.310235
  C      -3.102459     -7.098544      4.767570
  C      -3.579173     -7.335653      3.341836
  H      -3.311844     -8.019652      5.339724
  H      -2.004395     -6.952299      4.787776
  H      -4.640158     -7.618560      3.376777
  H      -3.006446     -8.152081      2.874116
  H      -6.357675     -5.475524      0.866877
  H      -6.292009     -6.621400      2.217700
  H      -4.001640     -5.355906      0.654834
  H      -4.337597     -7.099908      0.863777
  H      -0.803816     -4.100267      1.931796
  H      -2.247505     -4.041002      0.901698
  H      -1.429529     -6.105502      2.994191
  H      -1.791691     -6.390347      1.270731
  C      -5.601475     -0.160859      1.421413
  C      -4.200532     -0.765059      1.372254
  N      -3.924034     -1.513048      2.604428
  C      -2.555576     -2.095205      2.667978
  C      -1.730198     -1.323769      3.730835
  C      -0.233449     -1.350362      3.480918
  F       0.253860     -2.678754      3.545437
  C      -7.522079     -0.665793      4.575357
  C      -8.006552     -2.036331      4.104512
  N      -6.887830     -2.752172      3.505785
  C      -7.065399     -4.138001      3.082610
  C      -7.696211     -5.075217      4.182404
  C      -6.767910     -5.029261      5.370645
  F      -6.661426     -6.247462      6.050692
  C      -0.541696     -3.413638      7.622687
  C      -0.891007     -4.247263      6.387307
  N      -2.339080     -4.229189      6.069744
  C      -3.266788     -5.343810      6.501118
  C      -2.694049     -6.301906      7.548971
  C      -3.819982     -7.124855      8.161228
  F      -3.273218     -8.147850      8.946368
  H      -5.858867      0.274651      0.447560
  H      -5.664731      0.625985      2.186755
  H      -6.332807     -0.937444      1.679357
  H      -3.445353      0.031557      1.276881
  H      -4.108911     -1.406625      0.471458
  H      -4.568329     -2.310931      2.620213
  H      -2.045661     -1.920015      1.699440
  H      -1.928695     -1.752923      4.717630
  H      -2.062851     -0.276067      3.724958
  H       0.020292     -0.975774      2.477446
  H       0.314797     -0.782963      4.246666
  H      -7.119627     -0.086713      3.730356
  H      -6.722484     -0.782462      5.321614
  H      -8.346938     -0.105451      5.031995
  H      -8.800260     -1.914715      3.349686
  H      -8.459476     -2.569764      4.965524
  H      -6.095463     -2.750667      4.161265
  H      -7.738520     -4.145073      2.205428
  H      -8.720129     -4.751194      4.405491
  H      -7.737688     -6.105294      3.802096
  H      -5.761191     -4.828203      4.885396
  H      -7.018470     -4.281370      6.135396
  H      -0.880691     -2.377251      7.493164
  H       0.544483     -3.409823      7.772103
  H      -1.016168     -3.815937      8.527404
  H      -0.368585     -3.825313      5.518473
  H      -0.529585     -5.280126      6.518659
  H      -2.451267     -4.285736      5.051127
  H      -4.117767     -4.841731      6.997985
  H      -1.954356     -6.990766      7.118662
  H      -2.199073     -5.719023      8.336996
  H      -4.456049     -6.509827      8.816221
  H      -4.444474     -7.592598      7.385638
  N      -3.834311     -3.139384      5.381992
  N      -3.898942     -2.163391      6.229220
  H      -3.751449     -2.317350      7.229381
  H      -4.010482     -1.204492      5.895927
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.451086359648
  N      -2.598624     -3.545470      2.927695
  C      -1.891067     -4.321727      1.901046
  C      -2.075830     -5.809439      2.146470
  N      -3.479292     -6.092197      2.545058
  C      -4.381315     -6.120890      1.359916
  C      -5.790640     -5.752289      1.788734
  N      -5.740426     -4.628390      2.734401
  Mo     -4.100441     -4.476738      3.878501
  N      -3.786637     -5.958697      5.300178
  C      -3.075496     -7.116431      4.752708
  C      -3.569396     -7.351896      3.334843
  H      -3.279557     -8.038502      5.326103
  H      -1.977757     -6.970566      4.766331
  H      -4.630390     -7.636155      3.376968
  H      -3.001577     -8.165601      2.855026
  H      -6.373158     -5.477421      0.892327
  H      -6.298262     -6.627156      2.239154
  H      -4.019438     -5.358597      0.656683
  H      -4.352432     -7.103580      0.862870
  H      -0.810711     -4.103000      1.916062
  H      -2.260539     -4.043877      0.894832
  H      -1.424983     -6.114111      2.977633
  H      -1.798261     -6.394320      1.255400
  C      -5.568898     -0.116995      1.438779
  C      -4.175266     -0.735931      1.375774
  N      -3.906301     -1.494201      2.605299
  C      -2.546161     -2.095815      2.662293
  C      -1.701069     -1.337976      3.715565
  C      -0.207483     -1.379528      3.458895
  F       0.274195     -2.715686      3.523310
  C      -7.536490     -0.651456      4.557350
  C      -8.018699     -2.028707      4.104419
  N      -6.894174     -2.750370      3.519552
  C      -7.070239     -4.142155      3.107606
  C      -7.703819     -5.073222      4.208228
  C      -6.788588     -5.030435      5.407561
  F      -6.696013     -6.247944      6.095127
  C      -0.563972     -3.395122      7.659126
  C      -0.876325     -4.233134      6.419068
  N      -2.320433     -4.236424      6.077018
  C      -3.243239     -5.361116      6.497643
  C      -2.665254     -6.313978      7.543610
  C      -3.782592     -7.150878      8.150738
  F      -3.223290     -8.170726      8.940175
  H      -5.830635      0.331700      0.470411
  H      -5.625233      0.662220      2.214334
  H      -6.307753     -0.890086      1.692276
  H      -3.407606      0.049817      1.282899
  H      -4.096021     -1.371068      0.468769
  H      -4.570265     -2.275888      2.620962
  H      -2.042052     -1.932159      1.688708
  H      -1.899278     -1.761244      4.706938
  H      -2.020284     -0.284853      3.709989
  H       0.045521     -1.007485      2.453476
  H       0.349145     -0.813948      4.220533
  H      -7.127191     -0.083272      3.706460
  H      -6.740258     -0.755890      5.311202
  H      -8.362609     -0.081376      5.002916
  H      -8.808375     -1.918983      3.342614
  H      -8.477568     -2.552236      4.969095
  H      -6.102998     -2.736775      4.179259
  H      -7.738954     -4.154084      2.227838
  H      -8.728684     -4.742604      4.422331
  H      -7.746715     -6.105770      3.831732
  H      -5.778686     -4.835920      4.933733
  H      -7.037811     -4.276743      6.166790
  H      -0.916214     -2.362477      7.523697
  H       0.520285     -3.372515      7.831423
  H      -1.047942     -3.803800      8.557659
  H      -0.347445     -3.804894      5.556526
  H      -0.503113     -5.262474      6.554979
  H      -2.409568     -4.286398      5.059363
  H      -4.102935     -4.866874      6.985454
  H      -1.914559     -6.993716      7.114943
  H      -2.178956     -5.725662      8.334060
  H      -4.429333     -6.544118      8.803759
  H      -4.399833     -7.626117      7.373221
  N      -3.911711     -3.153761      5.332869
  N      -4.038562     -2.162816      6.152325
  H      -3.905506     -2.285102      7.158862
  H      -4.182983     -1.220076      5.785497
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.477103114248
  N      -2.597599     -3.551223      2.923847
  C      -1.896833     -4.327893      1.889888
  C      -2.075983     -5.814990      2.134124
  N      -3.478147     -6.101069      2.540891
  C      -4.392501     -6.124610      1.364199
  C      -5.796333     -5.754891      1.809013
  N      -5.738339     -4.629490      2.755580
  Mo     -4.090929     -4.475605      3.886538
  N      -3.757690     -5.968941      5.287627
  C      -3.049670     -7.128102      4.738388
  C      -3.559792     -7.364704      3.328147
  H      -3.249644     -8.048880      5.315606
  H      -1.952228     -6.983321      4.745551
  H      -4.620650     -7.649080      3.378211
  H      -2.998040     -8.176893      2.837973
  H      -6.386626     -5.475904      0.918904
  H      -6.303361     -6.628263      2.262587
  H      -4.034802     -5.361351      0.659431
  H      -4.366979     -7.106234      0.864452
  H      -0.817190     -4.105529      1.899577
  H      -2.272876     -4.047464      0.887097
  H      -1.420512     -6.122996      2.960782
  H      -1.804428     -6.399578      1.240607
  C      -5.542298     -0.085655      1.456748
  C      -4.154154     -0.714289      1.385055
  N      -3.892161     -1.484880      2.609882
  C      -2.539072     -2.099353      2.658685
  C      -1.677616     -1.354675      3.705344
  C      -0.186951     -1.406444      3.441712
  F       0.290249     -2.747172      3.502967
  C      -7.561068     -0.638255      4.541995
  C      -8.031991     -2.022701      4.101021
  N      -6.898350     -2.745166      3.531710
  C      -7.071048     -4.141317      3.129994
  C      -7.708665     -5.064901      4.231153
  C      -6.806391     -5.023873      5.440978
  F      -6.729201     -6.239545      6.136519
  C      -0.583852     -3.380518      7.693578
  C      -0.860732     -4.223408      6.450297
  N      -2.298046     -4.240606      6.081654
  C      -3.217839     -5.370445      6.491788
  C      -2.639205     -6.321701      7.536237
  C      -3.751022     -7.168777      8.137547
  F      -3.184942     -8.186449      8.929557
  H      -5.805015      0.376576      0.494318
  H      -5.596389      0.683736      2.242915
  H      -6.286871     -0.857408      1.700990
  H      -3.377758      0.063904      1.298756
  H      -4.081528     -1.341130      0.471644
  H      -4.571073     -2.253768      2.623270
  H      -2.041606     -1.943205      1.680550
  H      -1.875010     -1.774966      4.699685
  H      -1.986224     -0.297673      3.702900
  H       0.064617     -1.034236      2.435629
  H       0.376563     -0.843628      4.200449
  H      -7.145262     -0.076584      3.689540
  H      -6.771260     -0.729008      5.305418
  H      -8.392705     -0.065144      4.974763
  H      -8.815205     -1.926258      3.330403
  H      -8.496865     -2.540214      4.966326
  H      -6.111448     -2.719590      4.195698
  H      -7.734815     -4.158471      2.246994
  H      -8.734042     -4.727845      4.435478
  H      -7.753534     -6.099605      3.859372
  H      -5.792853     -4.837544      4.980904
  H      -7.055252     -4.263607      6.193680
  H      -0.944464     -2.351248      7.549119
  H       0.496793     -3.343643      7.890749
  H      -1.080782     -3.791931      8.584584
  H      -0.321690     -3.792871      5.594734
  H      -0.479170     -5.249342      6.594392
  H      -2.365716     -4.285135      5.064051
  H      -4.085298     -4.881715      6.970904
  H      -1.880399     -6.994346      7.109144
  H      -2.159990     -5.730813      8.329408
  H      -4.406226     -6.568927      8.788765
  H      -4.362341     -7.648930      7.358052
  N      -3.981531     -3.172114      5.274718
  N      -4.148398     -2.173520      6.074367
  H      -4.025233     -2.274518      7.083999
  H      -4.319540     -1.244436      5.683868
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.499219110103
  N      -2.596150     -3.557834      2.918277
  C      -1.902523     -4.334498      1.877906
  C      -2.076381     -5.821533      2.122134
  N      -3.476351     -6.109870      2.537437
  C      -4.402768     -6.128366      1.370887
  C      -5.801196     -5.755746      1.831564
  N      -5.735598     -4.628036      2.776777
  Mo     -4.080056     -4.472065      3.893252
  N      -3.728243     -5.971588      5.274289
  C      -3.025143     -7.133771      4.726075
  C      -3.550602     -7.374739      3.323438
  H      -3.222037     -8.050850      5.310118
  H      -1.927890     -6.990775      4.726474
  H      -4.611213     -7.658298      3.382575
  H      -2.995888     -8.186728      2.824736
  H      -6.399049     -5.473482      0.947574
  H      -6.307716     -6.626802      2.289432
  H      -4.049227     -5.365391      0.663605
  H      -4.382193     -7.109303      0.869595
  H      -0.823822     -4.107923      1.882253
  H      -2.285273     -4.052120      0.878500
  H      -1.416251     -6.131735      2.944188
  H      -1.810536     -6.406304      1.226830
  C      -5.520668     -0.062923      1.473262
  C      -4.135733     -0.696342      1.398442
  N      -3.881599     -1.482787      2.615866
  C      -2.534071     -2.104887      2.656898
  C      -1.660391     -1.373123      3.700853
  C      -0.171952     -1.431399      3.432331
  F       0.301354     -2.774309      3.488713
  C      -7.605368     -0.624853      4.520224
  C      -8.052849     -2.019082      4.088463
  N      -6.904773     -2.736927      3.539912
  C      -7.069963     -4.137150      3.149681
  C      -7.712214     -5.051963      4.251682
  C      -6.823524     -5.010284      5.472390
  F      -6.763115     -6.223038      6.176386
  C      -0.593216     -3.372512      7.724237
  C      -0.840359     -4.219338      6.478779
  N      -2.269863     -4.242691      6.085739
  C      -3.189550     -5.373175      6.485897
  C      -2.614847     -6.329139      7.526546
  C      -3.725088     -7.182239      8.120606
  F      -3.158300     -8.201531      8.911283
  H      -5.780070      0.414511      0.517328
  H      -5.578324      0.693534      2.271561
  H      -6.269540     -0.835835      1.701571
  H      -3.353963      0.077697      1.324560
  H      -4.063004     -1.312074      0.477658
  H      -4.571534     -2.241859      2.623111
  H      -2.042720     -1.952679      1.675161
  H      -1.858371     -1.792874      4.696547
  H      -1.960683     -0.313374      3.703622
  H       0.079116     -1.056697      2.426981
  H       0.396014     -0.872046      4.190161
  H      -7.182590     -0.066600      3.669372
  H      -6.826682     -0.696754      5.297067
  H      -8.448742     -0.055773      4.935399
  H      -8.825782     -1.940552      3.305502
  H      -8.524589     -2.533174      4.951888
  H      -6.125768     -2.696754      4.209543
  H      -7.727525     -4.161359      2.262388
  H      -8.738265     -4.709700      4.444748
  H      -7.758234     -6.088922      3.886025
  H      -5.805243     -4.833248      5.029373
  H      -7.073942     -4.242774      6.217264
  H      -0.957827     -2.345732      7.570399
  H       0.483082     -3.326216      7.944753
  H      -1.103777     -3.784418      8.607484
  H      -0.290030     -3.789100      5.629899
  H      -0.453820     -5.242484      6.631668
  H      -2.318475     -4.282682      5.067052
  H      -4.062420     -4.887797      6.959032
  H      -1.851886     -6.996991      7.098850
  H      -2.139382     -5.740671      8.323623
  H      -4.385216     -6.587895      8.771852
  H      -4.333204     -7.662253      7.338408
  N      -4.042695     -3.187403      5.215751
  N      -4.218859     -2.185070      6.008175
  H      -4.096674     -2.278250      7.017682
  H      -4.409211     -1.264582      5.606409
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.517070721800
  N      -2.597154     -3.563702      2.910726
  C      -1.910357     -4.339576      1.864878
  C      -2.077644     -5.826900      2.110578
  N      -3.474342     -6.118258      2.535002
  C      -4.412764     -6.132692      1.379871
  C      -5.806094     -5.757617      1.856297
  N      -5.734286     -4.626932      2.798401
  Mo     -4.070168     -4.467001      3.899098
  N      -3.699409     -5.966491      5.261556
  C      -3.001676     -7.132901      4.716943
  C      -3.540970     -7.381972      3.321710
  H      -3.195619     -8.043952      5.310970
  H      -1.904613     -6.991408      4.710199
  H      -4.600968     -7.664991      3.391012
  H      -2.993195     -8.194534      2.816392
  H      -6.411733     -5.473603      0.978259
  H      -6.310966     -6.626426      2.319381
  H      -4.064218     -5.370670      0.669186
  H      -4.397678     -7.113263      0.877912
  H      -0.832968     -4.107338      1.863774
  H      -2.300308     -4.056381      0.868792
  H      -1.412295     -6.137293      2.927989
  H      -1.816596     -6.412132      1.214096
  C      -5.502290     -0.044119      1.480607
  C      -4.118365     -0.678325      1.410917
  N      -3.876015     -1.484035      2.618819
  C      -2.532778     -2.110264      2.655202
  C      -1.651351     -1.390945      3.700081
  C      -0.164328     -1.454296      3.429745
  F       0.304307     -2.798113      3.481264
  C      -7.661228     -0.613293      4.490587
  C      -8.079374     -2.018392      4.067838
  N      -6.914340     -2.729119      3.544761
  C      -7.069407     -4.133321      3.167668
  C      -7.716651     -5.038999      4.270460
  C      -6.842641     -4.994167      5.502571
  F      -6.799826     -6.203349      6.215089
  C      -0.588795     -3.373065      7.753642
  C      -0.814863     -4.220719      6.505642
  N      -2.237079     -4.242284      6.092924
  C      -3.159808     -5.370009      6.482247
  C      -2.592838     -6.338432      7.514703
  C      -3.705210     -7.194692      8.098737
  F      -3.142843     -8.220925      8.882627
  H      -5.751959      0.450326      0.531119
  H      -5.570726      0.696438      2.292272
  H      -6.254879     -0.820158      1.684754
  H      -3.333930      0.094397      1.356598
  H      -4.037285     -1.280447      0.482111
  H      -4.574180     -2.235414      2.614986
  H      -2.045657     -1.960081      1.671086
  H      -1.853007     -1.811056      4.695818
  H      -1.944357     -0.329040      3.708622
  H       0.088074     -1.076226      2.426097
  H       0.405918     -0.898689      4.188361
  H      -7.230345     -0.057689      3.643015
  H      -6.897267     -0.663355      5.283401
  H      -8.519543     -0.051821      4.884190
  H      -8.838926     -1.960820      3.270262
  H      -8.559206     -2.529500      4.928094
  H      -6.145973     -2.672421      4.221515
  H      -7.719857     -4.166466      2.275403
  H      -8.743812     -4.693609      4.451372
  H      -7.762549     -6.078201      3.911565
  H      -5.818699     -4.826146      5.080699
  H      -7.097499     -4.218987      6.238151
  H      -0.953309     -2.347322      7.593121
  H       0.483339     -3.322763      7.993695
  H      -1.111872     -3.784957      8.629394
  H      -0.253751     -3.791522      5.663102
  H      -0.426338     -5.242266      6.664868
  H      -2.268990     -4.278166      5.071869
  H      -4.035737     -4.886913      6.953366
  H      -1.829285     -7.002713      7.082807
  H      -2.117669     -5.758577      8.317922
  H      -4.366888     -6.605479      8.752877
  H      -4.312802     -7.668250      7.312193
  N      -4.098769     -3.192371      5.165591
  N      -4.251271     -2.189139      5.962793
  H      -4.118683     -2.288931      6.969067
  H      -4.453592     -1.271069      5.562668
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.531323689071
  N      -2.602560     -3.567749      2.900397
  C      -1.921928     -4.342342      1.850005
  C      -2.080326     -5.830079      2.099314
  N      -3.472494     -6.126373      2.533938
  C      -4.422943     -6.138834      1.390832
  C      -5.811578     -5.763467      1.882366
  N      -5.735538     -4.629228      2.819867
  Mo     -4.062854     -4.461709      3.903391
  N      -3.671889     -5.953917      5.250285
  C      -2.979035     -7.125629      4.711999
  C      -3.530349     -7.386734      3.324067
  H      -3.169425     -8.028443      5.319066
  H      -1.882264     -6.984690      4.697430
  H      -4.589211     -7.670327      3.404480
  H      -2.988496     -8.200318      2.814338
  H      -6.425554     -5.480059      1.010003
  H      -6.312699     -6.630750      2.351551
  H      -4.080796     -5.378123      0.675855
  H      -4.412941     -7.119470      0.889128
  H      -0.846245     -4.102890      1.842951
  H      -2.319919     -4.060070      0.857102
  H      -1.408663     -6.137781      2.912084
  H      -1.822981     -6.416228      1.202338
  C      -5.484250     -0.022456      1.478108
  C      -4.100179     -0.655577      1.420936
  N      -3.875126     -1.484624      2.616689
  C      -2.535618     -2.113891      2.652078
  C      -1.650466     -1.407201      3.701299
  C      -0.164110     -1.476803      3.432407
  F       0.297437     -2.821580      3.479714
  C      -7.719177     -0.606227      4.455048
  C      -8.108918     -2.021439      4.041869
  N      -6.927302     -2.725325      3.547198
  C      -7.071043     -4.133305      3.184233
  C      -7.723502     -5.030438      4.287337
  C      -6.865477     -4.980231      5.531164
  F      -6.841002     -6.185635      6.252052
  C      -0.570625     -3.382734      7.783140
  C      -0.785036     -4.226849      6.531131
  N      -2.201326     -4.238709      6.103747
  C      -3.130014     -5.361013      6.481145
  C      -2.573177     -6.347921      7.501383
  C      -3.690368     -7.205416      8.073067
  F      -3.135791     -8.242893      8.845645
  H      -5.717397      0.491966      0.535612
  H      -5.569334      0.698903      2.304564
  H      -6.240865     -0.802301      1.649562
  H      -3.314855      0.117378      1.393623
  H      -4.003277     -1.241159      0.483328
  H      -4.580057     -2.229225      2.596520
  H      -2.049975     -1.964737      1.666973
  H      -1.859441     -1.827700      4.696010
  H      -1.935728     -0.343157      3.715477
  H       0.091907     -1.095477      2.431086
  H       0.407218     -0.925615      4.193186
  H      -7.278792     -0.053962      3.611346
  H      -6.971788     -0.634954      5.264440
  H      -8.592320     -0.052463      4.825158
  H      -8.853420     -1.985020      3.229214
  H      -8.598179     -2.528670      4.898589
  H      -6.171256     -2.651882      4.232628
  H      -7.714104     -4.176928      2.286892
  H      -8.752400     -4.684430      4.455897
  H      -7.767849     -6.071717      3.934978
  H      -5.834961     -4.819686      5.134542
  H      -7.128280     -4.197283      6.256018
  H      -0.930838     -2.356076      7.620194
  H       0.498096     -3.334552      8.038366
  H      -1.104913     -3.794931      8.651684
  H      -0.213777     -3.798564      5.694958
  H      -0.397711     -5.248516      6.692831
  H      -2.218730     -4.270755      5.079835
  H      -4.007072     -4.879963      6.953723
  H      -1.811494     -7.008978      7.062102
  H      -2.095638     -5.781753      8.312666
  H      -4.351099     -6.621245      8.732450
  H      -4.299360     -7.667356      7.280734
  N      -4.151560     -3.184136      5.128348
  N      -4.257176     -2.183132      5.935718
  H      -4.104972     -2.300136      6.936306
  H      -4.465871     -1.262615      5.546240
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.542766019704
  N      -2.612756     -3.569729      2.886224
  C      -1.937868     -4.342833      1.831762
  C      -2.084655     -5.830727      2.087073
  N      -3.470798     -6.134180      2.533961
  C      -4.433726     -6.147377      1.403168
  C      -5.817984     -5.774814      1.909051
  N      -5.739312     -4.636580      2.840867
  Mo     -4.058343     -4.457348      3.905418
  N      -3.644688     -5.935448      5.240355
  C      -2.955950     -7.113407      4.710511
  C      -3.517971     -7.389479      3.330103
  H      -3.141585     -8.006415      5.332667
  H      -1.859624     -6.971843      4.686851
  H      -4.575132     -7.675164      3.422514
  H      -2.980575     -8.204205      2.817872
  H      -6.441113     -5.494821      1.042080
  H      -6.312715     -6.641670      2.385197
  H      -4.099844     -5.387995      0.683107
  H      -4.427842     -7.128545      0.902517
  H      -0.864201     -4.095142      1.817457
  H      -2.345277     -4.063468      0.842051
  H      -1.404907     -6.132532      2.894894
  H      -1.830432     -6.418337      1.190109
  C      -5.463837      0.007613      1.470437
  C      -4.079740     -0.624963      1.429236
  N      -3.876686     -1.481939      2.609114
  C      -2.541166     -2.115329      2.645804
  C      -1.654663     -1.422420      3.701909
  C      -0.168420     -1.501979      3.437446
  F       0.282016     -2.849075      3.481405
  C      -7.772305     -0.604135      4.416855
  C      -8.138622     -2.027832      4.013856
  N      -6.942513     -2.726813      3.548443
  C      -7.075141     -4.138491      3.200265
  C      -7.732679     -5.028049      4.303431
  C      -6.891825     -4.971054      5.559054
  F      -6.887013     -6.172794      6.288121
  C      -0.542942     -3.399324      7.814155
  C      -0.751814     -4.236040      6.556325
  N      -2.163072     -4.232208      6.116298
  C      -3.099877     -5.347211      6.481369
  C      -2.554800     -6.355007      7.488052
  C      -3.678918     -7.211725      8.046311
  F      -3.134424     -8.262362      8.806211
  H      -5.675281      0.546195      0.536861
  H      -5.568272      0.706137      2.313402
  H      -6.225452     -0.775061      1.601991
  H      -3.294390      0.148215      1.435196
  H      -3.962369     -1.190415      0.481749
  H      -4.587875     -2.219675      2.568475
  H      -2.054237     -1.966837      1.660957
  H      -1.874268     -1.842978      4.694624
  H      -1.930204     -0.355756      3.721359
  H       0.093775     -1.118240      2.438798
  H       0.404002     -0.956635      4.201493
  H      -7.321283     -0.056508      3.576747
  H      -7.041691     -0.614208      5.241947
  H      -8.658183     -0.056018      4.763485
  H      -8.868057     -2.010741      3.187154
  H      -8.638211     -2.529723      4.867416
  H      -6.199151     -2.637417      4.243571
  H      -7.711458     -4.193516      2.298486
  H      -8.763901     -4.683635      4.460066
  H      -7.774335     -6.071208      3.956912
  H      -5.853782     -4.816000      5.191195
  H      -7.165932     -4.180708      6.272123
  H      -0.895134     -2.369952      7.652203
  H       0.522888     -3.358756      8.082145
  H      -1.088666     -3.812144      8.675081
  H      -0.169584     -3.808408      5.727535
  H      -0.368884     -5.259487      6.717495
  H      -2.167436     -4.260438      5.089921
  H      -3.976746     -4.868382      6.957214
  H      -1.796118     -7.013251      7.040432
  H      -2.073751     -5.805078      8.308328
  H      -4.337452     -6.631617      8.711315
  H      -4.290059     -7.659486      7.247506
  N      -4.200609     -3.168189      5.099902
  N      -4.258653     -2.173138      5.917340
  H      -4.084042     -2.311932      6.911076
  H      -4.472484     -1.248114      5.542570
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.551902831774
  N      -2.626062     -3.570065      2.867566
  C      -1.957562     -4.342095      1.808874
  C      -2.090734     -5.829714      2.072664
  N      -3.469459     -6.141538      2.534591
  C      -4.445604     -6.158126      1.416365
  C      -5.825423     -5.791058      1.936398
  N      -5.744575     -4.648287      2.861634
  Mo     -4.055391     -4.453848      3.905110
  N      -3.616139     -5.913170      5.231614
  C      -2.932025     -7.098606      4.710984
  C      -3.504498     -7.390633      3.338638
  H      -3.112029     -7.981028      5.348819
  H      -1.836230     -6.956219      4.676473
  H      -4.559598     -7.679327      3.443768
  H      -2.970498     -8.206705      2.825279
  H      -6.458757     -5.517298      1.074758
  H      -6.311205     -6.658398      2.420573
  H      -4.121824     -5.400098      0.690454
  H      -4.442981     -7.140337      0.917498
  H      -0.886045     -4.086192      1.785114
  H      -2.376186     -4.067611      0.822589
  H      -1.400863     -6.122836      2.874865
  H      -1.840078     -6.419620      1.176068
  C      -5.440812      0.046421      1.464628
  C      -4.056810     -0.586054      1.438957
  N      -3.877965     -1.476223      2.597595
  C      -2.546609     -2.114887      2.635919
  C      -1.660166     -1.436178      3.700229
  C      -0.173481     -1.528870      3.443564
  F       0.263474     -2.879562      3.486294
  C      -7.826603     -0.605351      4.374047
  C      -8.170533     -2.037393      3.982718
  N      -6.960297     -2.731666      3.547883
  C      -7.080932     -4.147495      3.216241
  C      -7.742423     -5.030101      4.320184
  C      -6.919709     -4.965455      5.587707
  F      -6.936283     -6.163895      6.324321
  C      -0.506839     -3.423551      7.846908
  C      -0.713833     -4.249706      6.581590
  N      -2.120202     -4.225585      6.128620
  C      -3.068015     -5.330954      6.481827
  C      -2.536964     -6.359185      7.476550
  C      -3.670512     -7.211454      8.021951
  F      -3.138712     -8.275121      8.771433
  H      -5.627564      0.614752      0.543785
  H      -5.566046      0.717098      2.326645
  H      -6.207832     -0.737704      1.549285
  H      -3.272653      0.186987      1.483949
  H      -3.916125     -1.126126      0.479864
  H      -4.594583     -2.207103      2.533236
  H      -2.056295     -1.966658      1.652297
  H      -1.892835     -1.855985      4.690301
  H      -1.924329     -0.366495      3.723823
  H       0.097484     -1.144237      2.447673
  H       0.399561     -0.989904      4.211686
  H      -7.364687     -0.063204      3.536911
  H      -7.113497     -0.596574      5.214378
  H      -8.724752     -0.062548      4.696297
  H      -8.884881     -2.039670      3.142778
  H      -8.680623     -2.533112      4.833573
  H      -6.230001     -2.625588      4.253395
  H      -7.711671     -4.215173      2.311142
  H      -8.776581     -4.689364      4.465477
  H      -7.780070     -6.075129      3.979070
  H      -5.873286     -4.814207      5.251282
  H      -7.207779     -4.168568      6.288466
  H      -0.847190     -2.389805      7.688417
  H       0.556321     -3.395850      8.126598
  H      -1.065366     -3.836608      8.699466
  H      -0.118827     -3.822932      5.761576
  H      -0.339216     -5.276632      6.739934
  H      -2.112507     -4.249369      5.100641
  H      -3.943669     -4.853236      6.960991
  H      -1.782027     -7.016479      7.022157
  H      -2.052132     -5.825909      8.305670
  H      -4.325954     -6.632414      8.690905
  H      -4.284114     -7.644818      7.217084
  N      -4.241191     -3.151008      5.075548
  N      -4.265479     -2.162820      5.901021
  H      -4.069368     -2.321237      6.887950
  H      -4.485270     -1.233593      5.540843
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.559228031926
  N      -2.641450     -3.568850      2.844978
  C      -1.980156     -4.340412      1.781987
  C      -2.098483     -5.827326      2.056288
  N      -3.468835     -6.147890      2.535075
  C      -4.458416     -6.170433      1.429252
  C      -5.833951     -5.811247      1.963543
  N      -5.751196     -4.663538      2.881745
  Mo     -4.054044     -4.450719      3.902659
  N      -3.586404     -5.889199      5.224117
  C      -2.908121     -7.082924      4.712024
  C      -3.490981     -7.390247      3.347928
  H      -3.082168     -7.954914      5.364647
  H      -1.812894     -6.940145      4.665398
  H      -4.543765     -7.682592      3.465642
  H      -2.959282     -8.207690      2.834465
  H      -6.478577     -5.546277      1.107441
  H      -6.308296     -6.679867      2.456670
  H      -4.146363     -5.413670      0.697063
  H      -4.457780     -7.154061      0.932699
  H      -0.910831     -4.076794      1.746760
  H      -2.411318     -4.072662      0.799303
  H      -1.397193     -6.109594      2.852452
  H      -1.851899     -6.420479      1.160519
  C      -5.415474      0.090734      1.461007
  C      -4.031301     -0.541029      1.450634
  N      -3.877833     -1.468538      2.582496
  C      -2.550547     -2.112871      2.622537
  C      -1.664898     -1.446295      3.694416
  C      -0.177338     -1.553171      3.448342
  F       0.247151     -2.907565      3.494259
  C      -7.881402     -0.610433      4.330327
  C      -8.203025     -2.050464      3.950929
  N      -6.978984     -2.739277      3.546466
  C      -7.087963     -4.159212      3.232124
  C      -7.751652     -5.035456      4.337738
  C      -6.947467     -4.962969      5.616930
  F      -6.985855     -6.158865      6.359255
  C      -0.465794     -3.455079      7.880988
  C      -0.672984     -4.268110      6.606894
  N      -2.074029     -4.221064      6.140353
  C      -3.035794     -5.314464      6.482360
  C      -2.521362     -6.360918      7.468435
  C      -3.666610     -7.204794      8.002152
  F      -3.150072     -8.279675      8.745872
  H      -5.575207      0.694069      0.557579
  H      -5.564262      0.728011      2.344053
  H      -6.186902     -0.693343      1.491396
  H      -3.250464      0.231580      1.540191
  H      -3.864171     -1.050096      0.478797
  H      -4.598357     -2.192858      2.491530
  H      -2.055459     -1.965133      1.640744
  H      -1.911250     -1.862915      4.682300
  H      -1.917239     -0.373541      3.719138
  H       0.103915     -1.170575      2.454527
  H       0.395097     -1.018619      4.220057
  H      -7.409137     -0.073508      3.495936
  H      -7.186107     -0.582784      5.185071
  H      -8.791517     -0.073586      4.628200
  H      -8.902664     -2.071521      3.098879
  H      -8.722966     -2.540500      4.799121
  H      -6.261914     -2.616470      4.262463
  H      -7.714874     -4.239832      2.325220
  H      -8.789163     -4.700319      4.472846
  H      -7.783999     -6.082260      4.001419
  H      -5.892836     -4.813764      5.313382
  H      -7.251331     -4.160924      6.305541
  H      -0.791431     -2.415841      7.728092
  H       0.594762     -3.444223      8.171304
  H      -1.038005     -3.867855      8.724659
  H      -0.064244     -3.842249      5.796522
  H      -0.310038     -5.299882      6.760090
  H      -2.054960     -4.239149      5.111918
  H      -3.909582     -4.835744      6.963644
  H      -1.770378     -7.019869      7.010593
  H      -2.033534     -5.843137      8.305736
  H      -4.318751     -6.623081      8.672055
  H      -4.282236     -7.625579      7.192143
  N      -4.271811     -3.135287      5.053945
  N      -4.278686     -2.151701      5.885117
  H      -4.062340     -2.322953      6.865939
  H      -4.505344     -1.219815      5.536655
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.565219144930
  N      -2.656587     -3.565773      2.819116
  C      -2.003106     -4.337601      1.752163
  C      -2.105920     -5.823334      2.038661
  N      -3.467528     -6.152054      2.534780
  C      -4.469970     -6.183162      1.440778
  C      -5.841577     -5.833729      1.989367
  N      -5.757497     -4.680622      2.900078
  Mo     -4.052885     -4.446525      3.897978
  N      -3.555098     -5.863983      5.217675
  C      -2.884150     -7.066352      4.712954
  C      -3.476917     -7.387427      3.356781
  H      -3.052954     -7.928718      5.378553
  H      -1.789414     -6.924194      4.654207
  H      -4.527279     -7.683721      3.486071
  H      -2.946403     -8.206258      2.844252
  H      -6.498382     -5.579856      1.139108
  H      -6.302238     -6.704122      2.492322
  H      -4.171024     -5.427646      0.702007
  H      -4.469613     -7.168540      0.947148
  H      -0.936007     -4.066782      1.703901
  H      -2.447428     -4.078396      0.773064
  H      -1.392947     -6.093056      2.828887
  H      -1.863607     -6.420890      1.144464
  C      -5.392718      0.135616      1.468669
  C      -4.007977     -0.494033      1.466646
  N      -3.874910     -1.459380      2.567521
  C      -2.551597     -2.109572      2.605616
  C      -1.664168     -1.453051      3.681084
  C      -0.176683     -1.576019      3.442442
  F       0.234723     -2.934491      3.493797
  C      -7.937567     -0.619558      4.286868
  C      -8.235195     -2.067140      3.918482
  N      -6.997047     -2.748202      3.543245
  C      -7.094536     -4.172075      3.246360
  C      -7.758735     -5.042359      4.354605
  C      -6.973567     -4.961566      5.645401
  F      -7.033262     -6.155613      6.391427
  C      -0.424349     -3.493364      7.919113
  C      -0.631159     -4.290824      6.634867
  N      -2.025800     -4.219132      6.152901
  C      -3.004598     -5.298056      6.483150
  C      -2.511044     -6.360214      7.464728
  C      -3.670968     -7.191647      7.986096
  F      -3.173780     -8.275601      8.729931
  H      -5.530099      0.775415      0.586862
  H      -5.562166      0.737016      2.372810
  H      -6.166007     -0.647089      1.446334
  H      -3.232447      0.278014      1.598916
  H      -3.817083     -0.969321      0.481994
  H      -4.598183     -2.177238      2.450952
  H      -2.053035     -1.963236      1.624801
  H      -1.921503     -1.863847      4.668294
  H      -1.903621     -0.377107      3.704518
  H       0.112737     -1.198642      2.448942
  H       0.397459     -1.044512      4.215049
  H      -7.456606     -0.086366      3.455352
  H      -7.259928     -0.573085      5.154876
  H      -8.859795     -0.090680      4.561177
  H      -8.920587     -2.106482      3.055473
  H      -8.763503     -2.553372      4.763702
  H      -6.293701     -2.608665      4.269794
  H      -7.719256     -4.265668      2.339044
  H      -8.799990     -4.714726      4.480345
  H      -7.784199     -6.090932      4.022888
  H      -5.911396     -4.812742      5.375366
  H      -7.294713     -4.155724      6.322057
  H      -0.732955     -2.447953      7.773451
  H       0.633130     -3.502300      8.220373
  H      -1.011750     -3.905487      8.752721
  H      -0.007194     -3.865692      5.835728
  H      -0.282664     -5.328487      6.780962
  H      -1.995075     -4.230010      5.124937
  H      -3.876356     -4.815329      6.963792
  H      -1.763784     -7.023928      7.008147
  H      -2.022370     -5.856337      8.310099
  H      -4.320720     -6.603459      8.652749
  H      -4.286749     -7.602105      7.170843
  N      -4.291672     -3.120267      5.033995
  N      -4.295183     -2.137963      5.868291
  H      -4.059730     -2.313586      6.844082
  H      -4.528869     -1.205385      5.526990
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.570355155793
  N      -2.673134     -3.560520      2.790292
  C      -2.026941     -4.332847      1.719981
  C      -2.113239     -5.817008      2.019363
  N      -3.465870     -6.153674      2.532703
  C      -4.480845     -6.196621      1.450330
  C      -5.848869     -5.859254      2.014004
  N      -5.764465     -4.700331      2.916830
  Mo     -4.052650     -4.441383      3.890968
  N      -3.521919     -5.838485      5.211406
  C      -2.858897     -7.048664      4.712221
  C      -3.461541     -7.382148      3.363782
  H      -3.022602     -7.902929      5.388568
  H      -1.764656     -6.907391      4.641654
  H      -4.509131     -7.683408      3.503975
  H      -2.930799     -8.201899      2.852780
  H      -6.519186     -5.618711      1.170428
  H      -6.293046     -6.731939      2.527772
  H      -4.197301     -5.442119      0.704594
  H      -4.478397     -7.184016      0.960210
  H      -0.962384     -4.054702      1.657726
  H      -2.484561     -4.083718      0.744369
  H      -1.388862     -6.072812      2.803987
  H      -1.874884     -6.419820      1.127459
  C      -5.371419      0.183285      1.481138
  C      -3.985920     -0.444004      1.483401
  N      -3.871269     -1.446644      2.550690
  C      -2.552777     -2.104770      2.585744
  C      -1.662827     -1.459967      3.664679
  C      -0.176302     -1.605552      3.435227
  F       0.214439     -2.970256      3.494399
  C      -7.986791     -0.632293      4.246815
  C      -8.263421     -2.086263      3.889041
  N      -7.012941     -2.760324      3.540331
  C      -7.101299     -4.187803      3.260373
  C      -7.763654     -5.052738      4.372590
  C      -6.996728     -4.963050      5.674225
  F      -7.074848     -6.155924      6.422214
  C      -0.385768     -3.532705      7.958704
  C      -0.589854     -4.312907      6.663310
  N      -1.977288     -4.218015      6.164990
  C      -2.974401     -5.281476      6.482909
  C      -2.505138     -6.356268      7.463926
  C      -3.682012     -7.172332      7.971390
  F      -3.208020     -8.262984      8.720957
  H      -5.490079      0.859122      0.623698
  H      -5.559227      0.748075      2.405190
  H      -6.144295     -0.596816      1.409120
  H      -3.216501      0.326370      1.656346
  H      -3.773436     -0.884331      0.486757
  H      -4.597219     -2.156601      2.407399
  H      -2.050193     -1.960186      1.606078
  H      -1.932699     -1.863748      4.651282
  H      -1.885677     -0.380250      3.685646
  H       0.124114     -1.236536      2.441785
  H       0.401302     -1.079174      4.208816
  H      -7.498026     -0.102860      3.417620
  H      -7.325170     -0.569200      5.126040
  H      -8.919309     -0.110497      4.499534
  H      -8.935888     -2.141774      3.016730
  H      -8.799004     -2.569050      4.731618
  H      -6.322796     -2.605625      4.276736
  H      -7.726017     -4.293497      2.354289
  H      -8.808860     -4.734363      4.490451
  H      -7.780788     -6.103097      4.045566
  H      -5.928345     -4.812407      5.436155
  H      -7.335856     -4.154873      6.339554
  H      -0.677785     -2.481403      7.821738
  H       0.668159     -3.561329      8.271006
  H      -0.988406     -3.945062      8.781359
  H       0.049377     -3.886800      5.876680
  H      -0.255664     -5.356461      6.800460
  H      -1.934791     -4.220404      5.138324
  H      -3.844315     -4.792281      6.960002
  H      -1.761029     -7.027363      7.013254
  H      -2.018390     -5.864091      8.317325
  H      -4.331044     -6.574744      8.630477
  H      -4.295238     -7.574933      7.150148
  N      -4.303765     -3.106342      5.014767
  N      -4.315491     -2.122128      5.849168
  H      -4.061310     -2.293038      6.821114
  H      -4.556945     -1.191211      5.509287
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.577872227398
  N      -2.689214     -3.552019      2.763657
  C      -2.049112     -4.325588      1.688486
  C      -2.120000     -5.809277      1.998466
  N      -3.464467     -6.154086      2.529777
  C      -4.492665     -6.210322      1.457982
  C      -5.858169     -5.884041      2.036567
  N      -5.773551     -4.718388      2.933659
  Mo     -4.054668     -4.433558      3.886986
  N      -3.489288     -5.813763      5.209125
  C      -2.833250     -7.032275      4.712494
  C      -3.445214     -7.377282      3.370112
  H      -2.991171     -7.879824      5.397756
  H      -1.739672     -6.891070      4.630360
  H      -4.489784     -7.684034      3.520669
  H      -2.913378     -8.197467      2.860736
  H      -6.541151     -5.656567      1.199580
  H      -6.286363     -6.758741      2.560457
  H      -4.224661     -5.457292      0.705162
  H      -4.487781     -7.199867      0.971742
  H      -0.987014     -4.041262      1.612870
  H      -2.519094     -4.085251      0.716491
  H      -1.384422     -6.052054      2.776959
  H      -1.885910     -6.416661      1.108400
  C      -5.353641      0.227263      1.488645
  C      -3.966146     -0.395414      1.493824
  N      -3.866207     -1.429574      2.529852
  C      -2.552601     -2.096345      2.563559
  C      -1.660475     -1.460202      3.644401
  C      -0.175278     -1.627597      3.424085
  F       0.195205     -2.998014      3.493513
  C      -8.034698     -0.642199      4.199850
  C      -8.293631     -2.102728      3.857216
  N      -7.032335     -2.771404      3.535128
  C      -7.111733     -4.202857      3.274431
  C      -7.772111     -5.061419      4.392273
  C      -7.024371     -4.962969      5.705437
  F      -7.121045     -6.154722      6.454673
  C      -0.344961     -3.578962      8.005267
  C      -0.547553     -4.339714      6.697998
  N      -1.927252     -4.219613      6.184277
  C      -2.942332     -5.269155      6.487832
  C      -2.495247     -6.358155      7.464789
  C      -3.687840     -7.159988      7.958057
  F      -3.235975     -8.259094      8.709383
  H      -5.457958      0.934661      0.655028
  H      -5.558771      0.757833      2.429387
  H      -6.123482     -0.550387      1.372488
  H      -3.204183      0.373840      1.702137
  H      -3.734068     -0.803958      0.487816
  H      -4.594229     -2.131811      2.363573
  H      -2.045594     -1.956255      1.584830
  H      -1.941654     -1.855324      4.631189
  H      -1.867729     -0.377206      3.660917
  H       0.135633     -1.268899      2.430061
  H       0.405676     -1.104850      4.197618
  H      -7.538100     -0.119578      3.370938
  H      -7.387931     -0.561736      5.088555
  H      -8.975705     -0.125437      4.430848
  H      -8.954005     -2.175362      2.976948
  H      -8.836029     -2.579393      4.698833
  H      -6.354858     -2.600158      4.279860
  H      -7.736498     -4.321711      2.369922
  H      -8.821039     -4.752173      4.502405
  H      -7.780909     -6.113593      4.070396
  H      -5.950275     -4.809862      5.501300
  H      -7.381872     -4.153593      6.359888
  H      -0.619460     -2.521689      7.879036
  H       0.705272     -3.628955      8.327062
  H      -0.962318     -3.991592      8.816824
  H       0.106796     -3.912273      5.924453
  H      -0.228895     -5.389515      6.824063
  H      -1.873315     -4.211492      5.159716
  H      -3.809792     -4.775129      6.964217
  H      -1.755037     -7.035662      7.017495
  H      -2.009578     -5.879405      8.326385
  H      -4.334689     -6.554756      8.612401
  H      -4.299848     -7.552640      7.130946
  N      -4.312182     -3.090736      5.002952
  N      -4.335870     -2.103280      5.837292
  H      -4.065203     -2.265966      6.806156
  H      -4.585099     -1.174703      5.497053
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.581394078908
  N      -2.708138     -3.548446      2.728804
  C      -2.074914     -4.323559      1.651749
  C      -2.128828     -5.804739      1.974373
  N      -3.463748     -6.155256      2.522559
  C      -4.503992     -6.229638      1.464552
  C      -5.864410     -5.917448      2.060537
  N      -5.780681     -4.744647      2.946857
  Mo     -4.055212     -4.427823      3.874168
  N      -3.454804     -5.789361      5.197628
  C      -2.806212     -7.013111      4.705290
  C      -3.428194     -7.370319      3.371778
  H      -2.960282     -7.854456      5.398470
  H      -1.713263     -6.873290      4.613706
  H      -4.469104     -7.683836      3.533498
  H      -2.894459     -8.190389      2.864293
  H      -6.563544     -5.706150      1.232934
  H      -6.271626     -6.793541      2.598356
  H      -4.255856     -5.478138      0.703423
  H      -4.493550     -7.222056      0.984265
  H      -1.016304     -4.031423      1.561305
  H      -2.558570     -4.094642      0.683845
  H      -1.383445     -6.033229      2.747910
  H      -1.898930     -6.418573      1.087696
  C      -5.326345      0.286746      1.512733
  C      -3.939713     -0.338172      1.524075
  N      -3.864271     -1.416928      2.515234
  C      -2.556841     -2.093629      2.542210
  C      -1.661570     -1.475907      3.630457
  C      -0.177744     -1.671647      3.424258
  F       0.166600     -3.048868      3.501321
  C      -8.068481     -0.666026      4.173750
  C      -8.312648     -2.130664      3.838161
  N      -7.042980     -2.793653      3.535434
  C      -7.117249     -4.227116      3.287669
  C      -7.770891     -5.080035      4.411919
  C      -7.037913     -4.967544      5.732754
  F      -7.144301     -6.157326      6.485033
  C      -0.317627     -3.607153      8.034565
  C      -0.512408     -4.352516      6.717285
  N      -1.884478     -4.216726      6.188366
  C      -2.917051     -5.248866      6.481156
  C      -2.501320     -6.341600      7.467774
  C      -3.714206     -7.122346      7.944682
  F      -3.292716     -8.220924      8.714585
  H      -5.406665      1.037248      0.714751
  H      -5.555475      0.769073      2.473613
  H      -6.094199     -0.481477      1.334537
  H      -3.183978      0.421391      1.784335
  H      -3.682109     -0.701070      0.506600
  H      -4.594947     -2.106439      2.311101
  H      -2.046567     -1.949661      1.565541
  H      -1.958431     -1.866755      4.614334
  H      -1.848264     -0.389036      3.647028
  H       0.149359     -1.321745      2.432206
  H       0.405881     -1.157839      4.201821
  H      -7.565915     -0.145903      3.347015
  H      -7.433416     -0.574496      5.069888
  H      -9.016197     -0.154378      4.388763
  H      -8.962524     -2.214621      2.951150
  H      -8.860654     -2.605880      4.677026
  H      -6.377092     -2.613109      4.288741
  H      -7.745792     -4.355916      2.387242
  H      -8.824053     -4.782429      4.515315
  H      -7.768404     -6.134869      4.098222
  H      -5.960495     -4.809196      5.552644
  H      -7.412546     -4.156292      6.375355
  H      -0.580528     -2.545954      7.916216
  H       0.728652     -3.670896      8.367112
  H      -0.947725     -4.021673      8.835478
  H       0.153583     -3.921481      5.955490
  H      -0.202880     -5.406170      6.834511
  H      -1.818990     -4.201135      5.164736
  H      -3.783148     -4.741420      6.945426
  H      -1.763072     -7.031558      7.036571
  H      -2.023457     -5.866947      8.336067
  H      -4.364521     -6.501592      8.580992
  H      -4.316689     -7.513948      7.109921
  N      -4.319303     -3.079248      4.977500
  N      -4.355733     -2.087209      5.806041
  H      -4.063908     -2.235577      6.770978
  H      -4.610605     -1.163114      5.458287
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.584401718967
  N      -2.725743     -3.546757      2.693328
  C      -2.099146     -4.323577      1.615865
  C      -2.136896     -5.801604      1.952906
  N      -3.462928     -6.156574      2.516421
  C      -4.513173     -6.250818      1.471177
  C      -5.868817     -5.952473      2.083743
  N      -5.786667     -4.772199      2.957541
  Mo     -4.055213     -4.422980      3.858753
  N      -3.422401     -5.764645      5.186693
  C      -2.781172     -6.992945      4.701766
  C      -3.412114     -7.363012      3.376507
  H      -2.933064     -7.828105      5.403114
  H      -1.688308     -6.855709      4.603219
  H      -4.449170     -7.682973      3.549130
  H      -2.875899     -8.184068      2.872801
  H      -6.583979     -5.758608      1.265704
  H      -6.254771     -6.829266      2.635949
  H      -4.285390     -5.501435      0.701490
  H      -4.495637     -7.246375      0.997353
  H      -1.044012     -4.024197      1.510181
  H      -2.595813     -4.107165      0.651526
  H      -1.383014     -6.014931      2.722514
  H      -1.910250     -6.423371      1.070913
  C      -5.297617      0.348816      1.551616
  C      -3.913137     -0.281288      1.566306
  N      -3.862202     -1.407119      2.505184
  C      -2.560970     -2.093532      2.520137
  C      -1.659509     -1.492016      3.611854
  C      -0.178275     -1.712680      3.412805
  F       0.143469     -3.095257      3.496246
  C      -8.103326     -0.693189      4.149025
  C      -8.332165     -2.161427      3.818844
  N      -7.053592     -2.817906      3.536265
  C      -7.121667     -4.253096      3.298838
  C      -7.768634     -5.100777      4.430008
  C      -7.049105     -4.973832      5.757581
  F      -7.163552     -6.161445      6.512608
  C      -0.292377     -3.634586      8.060991
  C      -0.481354     -4.367159      6.735672
  N      -1.844896     -4.214375      6.191260
  C      -2.897142     -5.226393      6.472627
  C      -2.512848     -6.319874      7.470600
  C      -3.745027     -7.081092      7.928584
  F      -3.354048     -8.176000      8.719615
  H      -5.352337      1.145264      0.797250
  H      -5.551875      0.776347      2.531890
  H      -6.062771     -0.403383      1.305674
  H      -3.163613      0.463180      1.882169
  H      -3.630304     -0.593043      0.538512
  H      -4.594859     -2.081116      2.260851
  H      -2.050461     -1.944234      1.543725
  H      -1.966570     -1.878608      4.594083
  H      -1.827300     -0.402057      3.628350
  H       0.159755     -1.371784      2.421294
  H       0.410114     -1.206285      4.191538
  H      -7.593779     -0.174903      3.325488
  H      -7.481039     -0.591728      5.052912
  H      -9.057551     -0.186947      4.347210
  H      -8.969743     -2.255580      2.924128
  H      -8.887102     -2.636351      4.653262
  H      -6.401298     -2.630329      4.299471
  H      -7.754520     -4.390483      2.402603
  H      -8.825806     -4.815095      4.527339
  H      -7.754500     -6.158260      4.125462
  H      -5.969517     -4.809874      5.597470
  H      -7.439993     -4.161271      6.388742
  H      -0.540794     -2.569313      7.948086
  H       0.749648     -3.713743      8.403533
  H      -0.935207     -4.046824      8.852681
  H       0.196411     -3.935895      5.984692
  H      -0.183674     -5.425412      6.845939
  H      -1.767368     -4.192424      5.170523
  H      -3.761593     -4.703411      6.922110
  H      -1.775562     -7.022502      7.058017
  H      -2.045082     -5.846555      8.344988
  H      -4.401616     -6.445412      8.543358
  H      -4.333739     -7.474916      7.084998
  N      -4.321511     -3.066330      4.950978
  N      -4.371389     -2.066737      5.770072
  H      -4.056358     -2.193846      6.730804
  H      -4.628569     -1.148423      5.408515
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.586926725219
  N      -2.745911     -3.542471      2.660700
  C      -2.124236     -4.319313      1.582269
  C      -2.145119     -5.794339      1.931620
  N      -3.462477     -6.155277      2.509899
  C      -4.522493     -6.269014      1.476899
  C      -5.874035     -5.986150      2.106005
  N      -5.794330     -4.799904      2.969899
  Mo     -4.057141     -4.418869      3.844743
  N      -3.391276     -5.740734      5.175813
  C      -2.754335     -6.971771      4.696856
  C      -3.393817     -7.354617      3.379284
  H      -2.901978     -7.802138      5.404886
  H      -1.661727     -6.835457      4.591476
  H      -4.426007     -7.683219      3.563265
  H      -2.853803     -8.174804      2.877861
  H      -6.604465     -5.808562      1.297796
  H      -6.238841     -6.864783      2.669638
  H      -4.315528     -5.520246      0.700655
  H      -4.496551     -7.266481      1.007211
  H      -1.072966     -4.011966      1.461610
  H      -2.633343     -4.115001      0.621578
  H      -1.382871     -5.992894      2.696976
  H      -1.920800     -6.422764      1.053707
  C      -5.266758      0.411504      1.584330
  C      -3.886403     -0.227630      1.603285
  N      -3.860788     -1.392539      2.493881
  C      -2.566873     -2.091175      2.497755
  C      -1.657006     -1.504278      3.590302
  C      -0.180375     -1.757803      3.398917
  F       0.110337     -3.146629      3.496253
  C      -8.129272     -0.718993      4.126331
  C      -8.349060     -2.189694      3.801620
  N      -7.063602     -2.844254      3.543554
  C      -7.127980     -4.280613      3.312924
  C      -7.768607     -5.125708      4.449298
  C      -7.061329     -4.986559      5.783257
  F      -7.182529     -6.172725      6.539636
  C      -0.269135     -3.660883      8.088675
  C      -0.452947     -4.381149      6.755932
  N      -1.807767     -4.211453      6.196294
  C      -2.879667     -5.204376      6.464703
  C      -2.525476     -6.297336      7.474909
  C      -3.773756     -7.043373      7.913731
  F      -3.409380     -8.131991      8.725933
  H      -5.296181      1.245976      0.870790
  H      -5.543827      0.791654      2.577929
  H      -6.030010     -0.320433      1.279060
  H      -3.141332      0.499085      1.967416
  H      -3.581422     -0.496190      0.569631
  H      -4.595855     -2.049404      2.213094
  H      -2.056659     -1.940481      1.520556
  H      -1.975273     -1.880920      4.572637
  H      -1.800970     -0.410875      3.602006
  H       0.169807     -1.433318      2.406132
  H       0.415433     -1.257906      4.176197
  H      -7.606673     -0.205688      3.307656
  H      -7.522720     -0.610310      5.039904
  H      -9.087792     -0.213253      4.303789
  H      -8.970963     -2.291139      2.896855
  H      -8.916079     -2.661784      4.629359
  H      -6.426569     -2.652787      4.318732
  H      -7.764686     -4.423130      2.420082
  H      -8.829502     -4.852078      4.541235
  H      -7.742690     -6.185252      4.152516
  H      -5.980202     -4.816428      5.641189
  H      -7.467790     -4.174034      6.404528
  H      -0.502790     -2.591740      7.980924
  H       0.768550     -3.755497      8.440437
  H      -0.924104     -4.070063      8.871695
  H       0.236547     -3.950094      6.015572
  H      -0.167011     -5.443601      6.859518
  H      -1.718402     -4.182222      5.177986
  H      -3.742394     -4.666662      6.899198
  H      -1.787758     -7.010751      7.081751
  H      -2.069525     -5.823399      8.355027
  H      -4.439004     -6.395300      8.505855
  H      -4.346198     -7.442923      7.061731
  N      -4.325329     -3.056297      4.928140
  N      -4.394008     -2.049683      5.738300
  H      -4.054944     -2.152993      6.693805
  H      -4.652274     -1.137942      5.360579
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.589059931254
  N      -2.762777     -3.536024      2.630721
  C      -2.146467     -4.313676      1.550658
  C      -2.151138     -5.785854      1.911638
  N      -3.460355     -6.151657      2.504517
  C      -4.529037     -6.283325      1.482830
  C      -5.876464     -6.014602      2.126739
  N      -5.799389     -4.822992      2.982165
  Mo     -4.057240     -4.412441      3.831506
  N      -3.361652     -5.714661      5.164353
  C      -2.726972     -6.948221      4.692241
  C      -3.373777     -7.344272      3.382116
  H      -2.870238     -7.773558      5.407091
  H      -1.634732     -6.812542      4.580916
  H      -4.400904     -7.681938      3.577064
  H      -2.829703     -8.162731      2.882132
  H      -6.620135     -5.851595      1.327554
  H      -6.222354     -6.895075      2.699463
  H      -4.340602     -5.534625      0.701729
  H      -4.495004     -7.282008      1.016078
  H      -1.099273     -3.999158      1.414738
  H      -2.667803     -4.121056      0.593940
  H      -1.380786     -5.970406      2.672439
  H      -1.929368     -6.420643      1.037604
  C      -5.249231      0.458635      1.633363
  C      -3.870282     -0.183598      1.641393
  N      -3.854612     -1.376925      2.493237
  C      -2.567489     -2.086666      2.477398
  C      -1.640508     -1.515967      3.564639
  C      -0.170776     -1.807089      3.372632
  F       0.086218     -3.201792      3.485508
  C      -8.160911     -0.743561      4.101548
  C      -8.368427     -2.216581      3.779448
  N      -7.074635     -2.866995      3.552223
  C      -7.132594     -4.304181      3.325639
  C      -7.768494     -5.147565      4.465313
  C      -7.073898     -4.995452      5.805821
  F      -7.202026     -6.179217      6.564830
  C      -0.249485     -3.688591      8.120035
  C      -0.428011     -4.396890      6.780195
  N      -1.772914     -4.207469      6.204534
  C      -2.865023     -5.180589      6.457384
  C      -2.542681     -6.273485      7.479107
  C      -3.805352     -7.007938      7.895307
  F      -3.466014     -8.089377      8.727832
  H      -5.269690      1.320328      0.952501
  H      -5.534658      0.801990      2.637927
  H      -6.011558     -0.258618      1.292731
  H      -3.127155      0.530257      2.033486
  H      -3.558192     -0.419813      0.601963
  H      -4.592783     -2.019479      2.188524
  H      -2.064600     -1.936005      1.495880
  H      -1.964938     -1.880543      4.549520
  H      -1.756827     -0.419330      3.571774
  H       0.185975     -1.502300      2.375962
  H       0.438365     -1.313688      4.143753
  H      -7.621283     -0.233791      3.291522
  H      -7.575489     -0.627874      5.027941
  H      -9.124721     -0.239521      4.253631
  H      -8.969082     -2.324869      2.861275
  H      -8.951666     -2.687866      4.596293
  H      -6.457749     -2.672439      4.342929
  H      -7.771373     -4.450521      2.434809
  H      -8.833078     -4.885811      4.550420
  H      -7.730223     -6.209021      4.176377
  H      -5.991254     -4.820381      5.681338
  H      -7.495162     -4.182293      6.416316
  H      -0.466187     -2.615389      8.016843
  H       0.783000     -3.800518      8.482057
  H      -0.918188     -4.093001      8.893721
  H       0.274750     -3.967915      6.051121
  H      -0.155646     -5.463652      6.877921
  H      -1.670484     -4.170342      5.188397
  H      -3.725812     -4.627928      6.875632
  H      -1.803189     -6.995564      7.105313
  H      -2.101076     -5.799224      8.366275
  H      -4.481950     -6.350284      8.463593
  H      -4.358160     -7.414654      7.033853
  N      -4.329097     -3.043788      4.906422
  N      -4.408817     -2.028182      5.705873
  H      -4.040790     -2.107519      6.653082
  H      -4.660918     -1.122395      5.309386
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.590956720585
  N      -2.780433     -3.528290      2.603044
  C      -2.168362     -4.306877      1.521249
  C      -2.157839     -5.776515      1.891802
  N      -3.459090     -6.147615      2.499063
  C      -4.536425     -6.295414      1.488533
  C      -5.879890     -6.040307      2.146673
  N      -5.805509     -4.844400      2.995576
  Mo     -4.058653     -4.406607      3.819119
  N      -3.333926     -5.689400      5.151913
  C      -2.698928     -6.924459      4.685688
  C      -3.353288     -7.334180      3.383212
  H      -2.835530     -7.744823      5.407494
  H      -1.607535     -6.787417      4.567448
  H      -4.374830     -7.681763      3.589387
  H      -2.804958     -8.149603      2.882928
  H      -6.635481     -5.890067      1.356203
  H      -6.208298     -6.922852      2.726569
  H      -4.364857     -5.545832      0.704368
  H      -4.494723     -7.294511      1.023264
  H      -1.125370     -3.985493      1.371149
  H      -2.701134     -4.124904      0.568660
  H      -1.379720     -5.948246      2.647663
  H      -1.938664     -6.416549      1.020951
  C      -5.228510      0.503143      1.668919
  C      -3.850041     -0.139963      1.672096
  N      -3.846448     -1.356997      2.490041
  C      -2.567676     -2.080490      2.458486
  C      -1.625937     -1.529792      3.543539
  C      -0.164513     -1.866120      3.359183
  F       0.052116     -3.266055      3.494133
  C      -8.191706     -0.767908      4.086854
  C      -8.386230     -2.241872      3.760883
  N      -7.084662     -2.889001      3.568837
  C      -7.138179     -4.326184      3.340702
  C      -7.770299     -5.169722      4.481585
  C      -7.086890     -5.006328      5.827657
  F      -7.220905     -6.187656      6.589464
  C      -0.230457     -3.709622      8.145717
  C      -0.404856     -4.409376      6.800882
  N      -1.740385     -4.201277      6.211296
  C      -2.850767     -5.156265      6.449790
  C      -2.557642     -6.248314      7.481743
  C      -3.831484     -6.974977      7.875852
  F      -3.513331     -8.048227      8.727236
  H      -5.240670      1.388024      1.018193
  H      -5.526079      0.812265      2.681077
  H      -5.987066     -0.201559      1.295101
  H      -3.110609      0.562575      2.090119
  H      -3.528468     -0.348541      0.629642
  H      -4.587260     -1.984161      2.160910
  H      -2.070077     -1.930507      1.473964
  H      -1.963004     -1.879040      4.530098
  H      -1.709136     -0.430250      3.544240
  H       0.204336     -1.586284      2.359641
  H       0.456236     -1.379693      4.125433
  H      -7.630211     -0.258887      3.291331
  H      -7.633222     -0.649033      5.029283
  H      -9.160527     -0.265546      4.209989
  H      -8.960373     -2.352892      2.826270
  H      -8.990273     -2.714900      4.561403
  H      -6.491378     -2.694983      4.377881
  H      -7.778335     -4.472434      2.450801
  H      -8.837980     -4.918609      4.560493
  H      -7.720636     -6.232508      4.199172
  H      -6.003382     -4.827145      5.717552
  H      -7.520612     -4.192357      6.428258
  H      -0.430789     -2.633013      8.044866
  H       0.796863     -3.837554      8.517131
  H      -0.911909     -4.107532      8.911391
  H       0.310202     -3.984161      6.081422
  H      -0.145349     -5.479778      6.894881
  H      -1.626845     -4.156509      5.197046
  H      -3.709551     -4.589837      6.852462
  H      -1.815381     -6.976256      7.125180
  H      -2.130888     -5.773263      8.375683
  H      -4.520403     -6.310584      8.421014
  H      -4.364076     -7.390156      7.005859
  N      -4.334748     -3.033965      4.885483
  N      -4.431612     -2.010720      5.674853
  H      -4.033723     -2.066028      6.611883
  H      -4.673846     -1.111349      5.257116
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.592674221482
  N      -2.796027     -3.522258      2.575043
  C      -2.188461     -4.303459      1.491832
  C      -2.163763     -5.770954      1.872741
  N      -3.457129     -6.146534      2.494992
  C      -4.542431     -6.310465      1.495080
  C      -5.881886     -6.066518      2.165685
  N      -5.810367     -4.865222      3.007026
  Mo     -4.059472     -4.401067      3.805461
  N      -3.308387     -5.663505      5.139466
  C      -2.671480     -6.900429      4.681070
  C      -3.332601     -7.325817      3.386709
  H      -2.800703     -7.714390      5.411349
  H      -1.581226     -6.760999      4.555745
  H      -4.348689     -7.682513      3.603853
  H      -2.780141     -8.138746      2.886951
  H      -6.647907     -5.929168      1.382900
  H      -6.194394     -6.949846      2.753259
  H      -4.385591     -5.561097      0.707612
  H      -4.493859     -7.310498      1.032499
  H      -1.149462     -3.976376      1.328063
  H      -2.732110     -4.132085      0.543362
  H      -1.378042     -5.930294      2.623341
  H      -1.947716     -6.416608      1.005293
  C      -5.212339      0.545100      1.730187
  C      -3.834007     -0.098285      1.715981
  N      -3.836553     -1.339519      2.497126
  C      -2.566259     -2.075782      2.441888
  C      -1.606610     -1.549047      3.522565
  C      -0.155552     -1.929840      3.339704
  F       0.022021     -3.333811      3.491894
  C      -8.224511     -0.792579      4.064941
  C      -8.404864     -2.267487      3.734770
  N      -7.096152     -2.911394      3.582537
  C      -7.143489     -4.348808      3.353055
  C      -7.772759     -5.191766      4.495381
  C      -7.099515     -5.014232      5.845799
  F      -7.238669     -6.190762      6.614058
  C      -0.214195     -3.725017      8.167020
  C      -0.385056     -4.419022      6.818707
  N      -1.711097     -4.191991      6.216150
  C      -2.837884     -5.129278      6.441445
  C      -2.573460     -6.219535      7.482927
  C      -3.857928     -6.938712      7.854243
  F      -3.561851     -8.003632      8.724020
  H      -5.222346      1.453232      1.112317
  H      -5.513886      0.817510      2.751849
  H      -5.969737     -0.145649      1.328720
  H      -3.095225      0.591102      2.155967
  H      -3.510728     -0.276303      0.668391
  H      -4.581151     -1.950429      2.146720
  H      -2.077639     -1.922368      1.453429
  H      -1.952860     -1.884891      4.510905
  H      -1.656487     -0.447522      3.520133
  H       0.220301     -1.672552      2.336783
  H       0.479557     -1.452439      4.099789
  H      -7.639314     -0.283584      3.286365
  H      -7.696657     -0.670378      5.024398
  H      -9.197938     -0.292289      4.156132
  H      -8.949174     -2.381198      2.782807
  H      -9.032016     -2.742077      4.516370
  H      -6.530008     -2.717425      4.411012
  H      -7.783841     -4.495804      2.463425
  H      -8.843206     -4.950479      4.568018
  H      -7.712146     -6.256083      4.220842
  H      -6.015504     -4.832240      5.746935
  H      -7.543620     -4.197584      6.435026
  H      -0.397517     -2.645359      8.066475
  H       0.807508     -3.868879      8.548086
  H      -0.908761     -4.114327      8.925169
  H       0.342397     -4.000200      6.107922
  H      -0.139375     -5.492856      6.911258
  H      -1.586952     -4.140801      5.203822
  H      -3.694757     -4.549429      6.827695
  H      -1.828313     -6.952229      7.142553
  H      -2.161934     -5.743652      8.383564
  H      -4.558824     -6.268012      8.375913
  H      -4.370189     -7.362046      6.976070
  N      -4.340284     -3.022248      4.861933
  N      -4.446194     -1.988047      5.637982
  H      -4.013670     -2.018962      6.561063
  H      -4.669963     -1.095552      5.194405
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.594219186874
  N      -2.810235     -3.515912      2.551164
  C      -2.207063     -4.299740      1.466656
  C      -2.170290     -5.765334      1.855326
  N      -3.455913     -6.145588      2.491778
  C      -4.549822     -6.322400      1.502964
  C      -5.884721     -6.088792      2.186857
  N      -5.814937     -4.883405      3.022313
  Mo     -4.059203     -4.396617      3.795540
  N      -3.283380     -5.641751      5.128203
  C      -2.644925     -6.880121      4.675276
  C      -3.313481     -7.318867      3.388784
  H      -2.766290     -7.688219      5.413219
  H      -1.556051     -6.738063      4.541974
  H      -4.324307     -7.683741      3.616513
  H      -2.757968     -8.128927      2.887825
  H      -6.660702     -5.962119      1.412083
  H      -6.182303     -6.972991      2.780913
  H      -4.406524     -5.572284      0.713656
  H      -4.496133     -7.322672      1.041536
  H      -1.171908     -3.967936      1.289800
  H      -2.761291     -4.137697      0.522728
  H      -1.377217     -5.914804      2.600058
  H      -1.958272     -6.414952      0.989924
  C      -5.190633      0.583804      1.762047
  C      -3.813810     -0.062338      1.745606
  N      -3.830219     -1.324047      2.494058
  C      -2.567094     -2.070450      2.424425
  C      -1.598248     -1.557482      3.503389
  C      -0.154395     -1.970867      3.332745
  F      -0.002720     -3.374717      3.511913
  C      -8.257871     -0.816022      4.051508
  C      -8.421163     -2.291216      3.714675
  N      -7.105969     -2.931253      3.604446
  C      -7.148456     -4.368114      3.369945
  C      -7.775530     -5.212147      4.511879
  C      -7.110876     -5.024057      5.865811
  F      -7.255481     -6.196306      6.639499
  C      -0.192631     -3.748159      8.186068
  C      -0.363035     -4.436735      6.834806
  N      -1.679942     -4.188424      6.221799
  C      -2.823006     -5.107112      6.435001
  C      -2.588668     -6.196207      7.484581
  C      -3.885025     -6.905285      7.831880
  F      -3.615120     -7.962288      8.719685
  H      -5.190977      1.512573      1.175693
  H      -5.505568      0.821811      2.788334
  H      -5.943884     -0.091102      1.327235
  H      -3.078857      0.613350      2.212017
  H      -3.479542     -0.213445      0.697290
  H      -4.576231     -1.919205      2.120211
  H      -2.084383     -1.915161      1.433346
  H      -1.956892     -1.876094      4.493276
  H      -1.622301     -0.455143      3.491806
  H       0.230618     -1.738982      2.327200
  H       0.486527     -1.491947      4.086880
  H      -7.648651     -0.304847      3.293241
  H      -7.763905     -0.691339      5.028438
  H      -9.235763     -0.319443      4.109065
  H      -8.932975     -2.406014      2.744973
  H      -9.072101     -2.769125      4.474531
  H      -6.569205     -2.738688      4.452754
  H      -7.788632     -4.512943      2.479873
  H      -8.848145     -4.978846      4.579132
  H      -7.705676     -6.277366      4.243225
  H      -6.026498     -4.840852      5.775152
  H      -7.562193     -4.204657      6.445584
  H      -0.357215     -2.665508      8.085791
  H       0.823240     -3.909559      8.575646
  H      -0.900059     -4.127226      8.937343
  H       0.376621     -4.026588      6.131507
  H      -0.133105     -5.514139      6.926205
  H      -1.547200     -4.130025      5.210844
  H      -3.676723     -4.512989      6.805439
  H      -1.842060     -6.934112      7.159299
  H      -2.191758     -5.720914      8.392065
  H      -4.595970     -6.226810      8.329295
  H      -4.377591     -7.335396      6.945832
  N      -4.341929     -3.014201      4.843294
  N      -4.463630     -1.971886      5.608664
  H      -3.996185     -1.980466      6.515594
  H      -4.661405     -1.086656      5.137048
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.595589134824
  N      -2.824509     -3.510427      2.528952
  C      -2.225479     -4.296343      1.443160
  C      -2.174829     -5.759996      1.840205
  N      -3.452373     -6.146177      2.490420
  C      -4.553683     -6.337100      1.511951
  C      -5.884568     -6.113540      2.207414
  N      -5.818469     -4.902874      3.035700
  Mo     -4.059746     -4.392758      3.786600
  N      -3.261358     -5.620515      5.119194
  C      -2.619219     -6.859635      4.672969
  C      -3.292366     -7.312606      3.393475
  H      -2.732755     -7.661476      5.418810
  H      -1.531858     -6.713292      4.532979
  H      -4.297948     -7.686060      3.630131
  H      -2.732404     -8.119772      2.892818
  H      -6.669312     -5.999054      1.439559
  H      -6.167248     -6.997696      2.808790
  H      -4.423618     -5.587125      0.720240
  H      -4.494312     -7.338091      1.052773
  H      -1.194440     -3.958764      1.253465
  H      -2.790211     -4.144556      0.503761
  H      -1.374379     -5.898857      2.579069
  H      -1.965910     -6.413231      0.976811
  C      -5.176768      0.622136      1.820197
  C      -3.803131     -0.030394      1.788740
  N      -3.826864     -1.311232      2.504949
  C      -2.570059     -2.066309      2.411203
  C      -1.583911     -1.570666      3.481797
  C      -0.148676     -2.009040      3.302669
  F      -0.015229     -3.413459      3.490786
  C      -8.280693     -0.836637      4.025345
  C      -8.432676     -2.312961      3.688700
  N      -7.114527     -2.952971      3.619292
  C      -7.153173     -4.389902      3.383132
  C      -7.779470     -5.234395      4.524909
  C      -7.123926     -5.033931      5.881892
  F      -7.274458     -6.199853      6.663670
  C      -0.176341     -3.769239      8.205521
  C      -0.346926     -4.453149      6.851765
  N      -1.654526     -4.183409      6.228964
  C      -2.811864     -5.084279      6.430230
  C      -2.606912     -6.171170      7.487953
  C      -3.914775     -6.870467      7.809890
  F      -3.673249     -7.917366      8.717566
  H      -5.170401      1.569189      1.264053
  H      -5.493931      0.829330      2.852501
  H      -5.932184     -0.034038      1.361166
  H      -3.066124      0.629780      2.273312
  H      -3.468217     -0.155669      0.737283
  H      -4.577108     -1.890926      2.115355
  H      -2.099380     -1.905460      1.415245
  H      -1.942826     -1.879920      4.474612
  H      -1.585825     -0.468138      3.468676
  H       0.231378     -1.790657      2.292301
  H       0.505547     -1.533828      4.047615
  H      -7.650346     -0.327331      3.283002
  H      -7.816303     -0.707008      5.015907
  H      -9.260467     -0.341086      4.051657
  H      -8.915550     -2.430947      2.704631
  H      -9.105629     -2.789145      4.430283
  H      -6.605798     -2.759751      4.484774
  H      -7.792526     -4.534230      2.492472
  H      -8.854129     -5.008654      4.586048
  H      -7.700491     -6.300620      4.262975
  H      -6.039358     -4.850493      5.798141
  H      -7.581260     -4.210237      6.450676
  H      -0.321711     -2.683914      8.105068
  H       0.833243     -3.948440      8.603532
  H      -0.896647     -4.137130      8.949987
  H       0.404870     -4.053204      6.155434
  H      -0.133732     -5.534018      6.942928
  H      -1.513272     -4.117764      5.220162
  H      -3.663038     -4.476830      6.783825
  H      -1.857964     -6.913567      7.178951
  H      -2.226082     -5.695495      8.402105
  H      -4.635806     -6.183385      8.280257
  H      -4.386226     -7.309276      6.916691
  N      -4.346868     -3.005758      4.825641
  N      -4.475534     -1.952515      5.578732
  H      -3.967118     -1.940392      6.464120
  H      -4.637062     -1.076136      5.075439
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.596787305725
  N      -2.839535     -3.502918      2.511852
  C      -2.244036     -4.289320      1.424374
  C      -2.179871     -5.751034      1.826701
  N      -3.449276     -6.144342      2.489130
  C      -4.558235     -6.347086      1.521405
  C      -5.884673     -6.134210      2.229334
  N      -5.822323     -4.919323      3.051701
  Mo     -4.060840     -4.388834      3.782271
  N      -3.240279     -5.602835      5.111845
  C      -2.594150     -6.841152      4.668865
  C      -3.271991     -7.305593      3.395608
  H      -2.698917     -7.638345      5.420887
  H      -1.508575     -6.689368      4.521523
  H      -4.272230     -7.687919      3.640336
  H      -2.707614     -8.108920      2.893737
  H      -6.678033     -6.030844      1.468770
  H      -6.152278     -7.018628      2.837175
  H      -4.441690     -5.596204      0.728479
  H      -4.494014     -7.348060      1.062839
  H      -1.217413     -3.945551      1.222827
  H      -2.818888     -4.146743      0.489694
  H      -1.372356     -5.880989      2.559507
  H      -1.973823     -6.405888      0.963838
  C      -5.157988      0.659866      1.843961
  C      -3.788800     -0.001765      1.815191
  N      -3.827602     -1.296706      2.506384
  C      -2.576410     -2.060229      2.399813
  C      -1.581250     -1.576909      3.467413
  C      -0.154007     -2.041782      3.293809
  F      -0.041672     -3.445008      3.502232
  C      -8.304363     -0.855016      4.005113
  C      -8.443476     -2.332596      3.669513
  N      -7.122802     -2.971063      3.637218
  C      -7.158195     -4.407708      3.398576
  C      -7.784545     -5.253619      4.538809
  C      -7.137421     -5.044702      5.898645
  F      -7.295206     -6.204962      6.686836
  C      -0.153161     -3.794776      8.220868
  C      -0.328115     -4.474043      6.865197
  N      -1.627817     -4.182279      6.236203
  C      -2.798541     -5.066328      6.427067
  C      -2.619692     -6.152041      7.490749
  C      -3.937290     -6.842660      7.789853
  F      -3.722233     -7.878320      8.716744
  H      -5.136697      1.621007      1.313010
  H      -5.488105      0.842869      2.876758
  H      -5.911725      0.022445      1.356718
  H      -3.053400      0.644410      2.320374
  H      -3.443528     -0.108713      0.765129
  H      -4.579978     -1.862262      2.100175
  H      -2.112438     -1.896392      1.401171
  H      -1.948089     -1.871248      4.462057
  H      -1.560211     -0.474676      3.446733
  H       0.228243     -1.844056      2.279993
  H       0.508261     -1.565750      4.031035
  H      -7.656421     -0.346479      3.277657
  H      -7.867375     -0.719731      5.007173
  H      -9.286008     -0.362351      4.002855
  H      -8.899906     -2.454280      2.673350
  H      -9.135012     -2.808034      4.394466
  H      -6.639581     -2.776032      4.516913
  H      -7.796734     -4.550393      2.507156
  H      -8.860878     -5.033825      4.594007
  H      -7.697759     -6.320279      4.281308
  H      -6.052366     -4.862890      5.819852
  H      -7.597878     -4.216517      6.458250
  H      -0.278767     -2.707018      8.120686
  H       0.850663     -3.992441      8.624616
  H      -0.884452     -4.150732      8.960300
  H       0.434283     -4.085525      6.173734
  H      -0.132622     -5.558234      6.955901
  H      -1.481197     -4.107584      5.229110
  H      -3.646393     -4.446751      6.766589
  H      -1.868871     -6.898186      7.195844
  H      -2.253212     -5.676498      8.410811
  H      -4.666898     -6.147200      8.234047
  H      -4.389143     -7.291330      6.891460
  N      -4.350679     -3.000868      4.814942
  N      -4.495325     -1.940217      5.560186
  H      -3.946703     -1.909677      6.422023
  H      -4.614497     -1.074107      5.024695
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.597805075927
  N      -2.854460     -3.497505      2.494642
  C      -2.263282     -4.284279      1.405134
  C      -2.182817     -5.743765      1.814600
  N      -3.443460     -6.144656      2.489484
  C      -4.558449     -6.361553      1.531453
  C      -5.881159     -6.157773      2.249056
  N      -5.824461     -4.936394      3.062418
  Mo     -4.062953     -4.385057      3.777042
  N      -3.223183     -5.584510      5.106456
  C      -2.570265     -6.821097      4.668672
  C      -3.249357     -7.298995      3.401131
  H      -2.666181     -7.613299      5.427041
  H      -1.486597     -6.661858      4.515589
  H      -4.244207     -7.690937      3.652315
  H      -2.678587     -8.098641      2.900555
  H      -6.681838     -6.068113      1.494438
  H      -6.134013     -7.040590      2.865449
  H      -4.455027     -5.611801      0.735647
  H      -4.488727     -7.363532      1.075782
  H      -1.241684     -3.933382      1.191086
  H      -2.848735     -4.152301      0.475467
  H      -1.368001     -5.862956      2.541170
  H      -1.978692     -6.400817      0.952885
  C      -5.152363      0.690208      1.910235
  C      -3.786873      0.022047      1.861903
  N      -3.827913     -1.286277      2.528154
  C      -2.582727     -2.056325      2.392958
  C      -1.566659     -1.590197      3.448130
  C      -0.148807     -2.076010      3.255313
  F      -0.050912     -3.479755      3.467684
  C      -8.320114     -0.870961      3.972766
  C      -8.451167     -2.350158      3.641032
  N      -7.130051     -2.989012      3.642530
  C      -7.161965     -4.426127      3.405665
  C      -7.790836     -5.271134      4.545103
  C      -7.153905     -5.050164      5.907785
  F      -7.321560     -6.201507      6.706297
  C      -0.138240     -3.814974      8.237787
  C      -0.317046     -4.491233      6.880997
  N      -1.608335     -4.178525      6.245058
  C      -2.790920     -5.046641      6.424804
  C      -2.636603     -6.129745      7.495347
  C      -3.961966     -6.813755      7.773738
  F      -3.770676     -7.835260      8.721327
  H      -5.126132      1.663793      1.402627
  H      -5.478728      0.850850      2.948005
  H      -5.911322      0.069993      1.409133
  H      -3.045916      0.655113      2.375362
  H      -3.447716     -0.066369      0.808177
  H      -4.586498     -1.839355      2.116227
  H      -2.134889     -1.884282      1.388398
  H      -1.926080     -1.878988      4.447172
  H      -1.526290     -0.488433      3.427983
  H       0.220026     -1.887527      2.234763
  H       0.531045     -1.605298      3.979788
  H      -7.657122     -0.364992      3.256909
  H      -7.905666     -0.730001      4.983483
  H      -9.301994     -0.379286      3.945980
  H      -8.884922     -2.476568      2.635391
  H      -9.159177     -2.822350      4.352252
  H      -6.669816     -2.790058      4.533789
  H      -7.798540     -4.570262      2.513143
  H      -8.868777     -5.056859      4.592394
  H      -7.696065     -6.338601      4.293836
  H      -6.067957     -4.871924      5.834460
  H      -7.616465     -4.214735      6.454716
  H      -0.243982     -2.725208      8.136737
  H       0.859333     -4.030648      8.647793
  H      -0.880613     -4.157929      8.972297
  H       0.456016     -4.115645      6.194071
  H      -0.139987     -5.578371      6.972867
  H      -1.455487     -4.095121      5.239938
  H      -3.636280     -4.416338      6.749451
  H      -1.883115     -6.879218      7.216203
  H      -2.285062     -5.652326      8.420312
  H      -4.700248     -6.110403      8.190441
  H      -4.393810     -7.275888      6.872290
  N      -4.358074     -2.994054      4.802190
  N      -4.500796     -1.918830      5.534340
  H      -3.906956     -1.872908      6.366754
  H      -4.569190     -1.067959      4.962178
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.598613028232
  N      -2.871709     -3.489121      2.481921
  C      -2.284243     -4.274537      1.389699
  C      -2.186859     -5.731707      1.803274
  N      -3.438229     -6.141646      2.489593
  C      -4.559767     -6.371204      1.542073
  C      -5.878122     -6.177746      2.270881
  N      -5.827176     -4.950585      3.075667
  Mo     -4.066147     -4.380775      3.776201
  N      -3.206055     -5.568504      5.102559
  C      -2.545124     -6.801076      4.665701
  C      -3.226414     -7.290584      3.403688
  H      -2.629526     -7.590274      5.428522
  H      -1.464035     -6.632088      4.505308
  H      -4.215261     -7.693220      3.661302
  H      -2.649092     -8.085154      2.902488
  H      -6.686768     -6.101726      1.523333
  H      -6.114947     -7.059086      2.895604
  H      -4.470612     -5.621740      0.744293
  H      -4.484957     -7.373448      1.087780
  H      -1.268206     -3.915513      1.163545
  H      -2.880277     -4.152361      0.465482
  H      -1.364838     -5.840864      2.523267
  H      -1.984311     -6.389304      0.941549
  C      -5.139494      0.723763      1.943653
  C      -3.778710      0.046840      1.890301
  N      -3.829326     -1.269675      2.540853
  C      -2.591759     -2.049386      2.386867
  C      -1.561015     -1.597274      3.433710
  C      -0.154539     -2.114810      3.239088
  F      -0.083043     -3.516560      3.473985
  C      -8.341202     -0.887161      3.948516
  C      -8.460293     -2.367193      3.616655
  N      -7.138197     -3.004052      3.652178
  C      -7.166243     -4.440835      3.414501
  C      -7.798562     -5.286339      4.551268
  C      -7.171648     -5.056666      5.916883
  F      -7.351645     -6.199609      6.723853
  C      -0.115882     -3.838378      8.251051
  C      -0.302046     -4.512052      6.893934
  N      -1.586061     -4.178214      6.254295
  C      -2.780420     -5.030923      6.423917
  C      -2.647756     -6.112263      7.499530
  C      -3.978648     -6.791882      7.760530
  F      -3.806413     -7.798021      8.727991
  H      -5.102715      1.705958      1.453619
  H      -5.470153      0.868678      2.982336
  H      -5.900336      0.118720      1.427285
  H      -3.034719      0.669156      2.412261
  H      -3.438579     -0.032318      0.836295
  H      -4.593994     -1.810743      2.124032
  H      -2.155186     -1.873153      1.378175
  H      -1.922363     -1.870099      4.436731
  H      -1.495416     -0.496905      3.404551
  H       0.210312     -1.950042      2.213031
  H       0.539798     -1.646074      3.950878
  H      -7.663356     -0.380487      3.247518
  H      -7.951116     -0.742899      4.968297
  H      -9.323693     -0.398619      3.897239
  H      -8.869001     -2.496767      2.601051
  H      -9.184239     -2.839594      4.311585
  H      -6.701791     -2.802285      4.554650
  H      -7.799613     -4.584996      2.519742
  H      -8.877838     -5.076988      4.590500
  H      -7.696115     -6.354007      4.304099
  H      -6.084493     -4.883982      5.848576
  H      -7.633787     -4.213666      6.452430
  H      -0.201448     -2.746975      8.149174
  H       0.875971     -4.072261      8.664891
  H      -0.867383     -4.167550      8.982513
  H       0.479941     -4.150624      6.209424
  H      -0.144205     -5.601830      6.987136
  H      -1.429991     -4.083825      5.250797
  H      -3.622343     -4.390669      6.736823
  H      -1.892154     -6.864693      7.234520
  H      -2.309412     -5.633197      8.428616
  H      -4.725245     -6.082282      8.150879
  H      -4.391317     -7.269562      6.858114
  N      -4.363988     -2.990383      4.796002
  N      -4.514344     -1.903361      5.518173
  H      -3.883294     -1.844315      6.324116
  H      -4.529842     -1.070701      4.910626
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.599189160905
  N      -2.890217     -3.482324      2.469402
  C      -2.308376     -4.266126      1.373133
  C      -2.190307     -5.720629      1.791720
  N      -3.430505     -6.140684      2.491374
  C      -4.558240     -6.386123      1.554881
  C      -5.872169     -6.202048      2.294003
  N      -5.828150     -4.966509      3.086257
  Mo     -4.069874     -4.377906      3.775749
  N      -3.190865     -5.552876      5.100935
  C      -2.517854     -6.779299      4.665494
  C      -3.199015     -7.282581      3.409050
  H      -2.588483     -7.565719      5.432518
  H      -1.440025     -6.597066      4.498265
  H      -4.180990     -7.697744      3.672807
  H      -2.613152     -8.071300      2.908423
  H      -6.688766     -6.143096      1.553634
  H      -6.091730     -7.079891      2.929764
  H      -4.484355     -5.639149      0.753237
  H      -4.477545     -7.389610      1.104259
  H      -1.299249     -3.897851      1.132135
  H      -2.917169     -4.155009      0.455922
  H      -1.360063     -5.817656      2.503836
  H      -1.989354     -6.379184      0.930275
  C      -5.137971      0.749667      2.009638
  C      -3.781091      0.067435      1.931305
  N      -3.829722     -1.255995      2.568875
  C      -2.601288     -2.043784      2.382368
  C      -1.545115     -1.605376      3.409895
  C      -0.148858     -2.142499      3.192087
  F      -0.088254     -3.542306      3.441141
  C      -8.352462     -0.901473      3.918013
  C      -8.463994     -2.381912      3.585280
  N      -7.143185     -3.019613      3.654229
  C      -7.168777     -4.456505      3.417988
  C      -7.806838     -5.301154      4.552289
  C      -7.191396     -5.061104      5.920993
  F      -7.387604     -6.192919      6.739050
  C      -0.099934     -3.862631      8.269688
  C      -0.292812     -4.534736      6.912708
  N      -1.568408     -4.179586      6.268074
  C      -2.774880     -5.015451      6.424962
  C      -2.668489     -6.093454      7.507011
  C      -4.006157     -6.766982      7.747429
  F      -3.857418     -7.754490      8.737908
  H      -5.100914      1.738982      1.534155
  H      -5.456836      0.880787      3.053844
  H      -5.907193      0.156234      1.492308
  H      -3.027379      0.681084      2.449424
  H      -3.455559     -0.003666      0.872297
  H      -4.604929     -1.787101      2.158477
  H      -2.186163     -1.860051      1.366107
  H      -1.892257     -1.870542      4.420149
  H      -1.462988     -0.506222      3.376521
  H       0.196595     -1.992757      2.157076
  H       0.565579     -1.674482      3.884065
  H      -7.659930     -0.395006      3.231409
  H      -7.984102     -0.756249      4.945623
  H      -9.333852     -0.413463      3.844906
  H      -8.848019     -2.513626      2.560441
  H      -9.204191     -2.853193      4.263703
  H      -6.729993     -2.815393      4.567164
  H      -7.797357     -4.602096      2.520108
  H      -8.887354     -5.096553      4.582243
  H      -7.696641     -6.369226      4.310416
  H      -6.102602     -4.896046      5.859564
  H      -7.651944     -4.208219      6.442156
  H      -0.164464     -2.769967      8.166181
  H       0.885405     -4.114948      8.688326
  H      -0.861122     -4.176764      8.997749
  H       0.498742     -4.189264      6.230810
  H      -0.155442     -5.626834      7.008521
  H      -1.407535     -4.073720      5.266496
  H      -3.613118     -4.364263      6.723919
  H      -1.911427     -6.850733      7.260629
  H      -2.346000     -5.611504      8.440369
  H      -4.761565     -6.049813      8.105501
  H      -4.396006     -7.263281      6.844800
  N      -4.370734     -2.985942      4.790068
  N      -4.507275     -1.877422      5.491654
  H      -3.844304     -1.809249      6.273115
  H      -4.469049     -1.070541      4.845681
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.599608070225
  N      -2.910888     -3.473244      2.457687
  C      -2.335864     -4.253707      1.355349
  C      -2.195824     -5.705236      1.775782
  N      -3.422550     -6.136592      2.490949
  C      -4.558539     -6.399652      1.569373
  C      -5.865896     -6.226271      2.323076
  N      -5.828574     -4.981473      3.100684
  Mo     -4.072717     -4.374288      3.777834
  N      -3.171194     -5.536142      5.098510
  C      -2.482899     -6.753141      4.660476
  C      -3.166410     -7.271442      3.410630
  H      -2.534124     -7.537601      5.431038
  H      -1.409950     -6.553340      4.483150
  H      -4.139449     -7.701412      3.683143
  H      -2.571895     -8.052443      2.908125
  H      -6.692651     -6.186628      1.592852
  H      -6.064582     -7.099774      2.971354
  H      -4.503616     -5.655834      0.763349
  H      -4.471958     -7.404345      1.122632
  H      -1.334833     -3.875043      1.097759
  H      -2.959066     -4.152704      0.446734
  H      -1.356276     -5.790387      2.478176
  H      -1.997821     -6.363720      0.913591
  C      -5.124756      0.782854      2.054988
  C      -3.774468      0.090109      1.959630
  N      -3.827708     -1.236984      2.590869
  C      -2.611092     -2.036836      2.377290
  C      -1.531720     -1.615363      3.387674
  C      -0.149415     -2.182439      3.155766
  F      -0.110572     -3.578145      3.428193
  C      -8.366534     -0.917383      3.891856
  C      -8.467283     -2.397909      3.556821
  N      -7.147896     -3.034892      3.660274
  C      -7.170928     -4.471431      3.424587
  C      -7.815286     -5.315481      4.555322
  C      -7.210977     -5.066375      5.926562
  F      -7.426232     -6.186292      6.755094
  C      -0.076134     -3.889315      8.287147
  C      -0.277437     -4.559541      6.930524
  N      -1.544295     -4.181592      6.283094
  C      -2.764012     -4.999094      6.426278
  C      -2.687610     -6.073572      7.514172
  C      -4.032840     -6.740391      7.728872
  F      -3.913953     -7.704877      8.745427
  H      -5.082036      1.777051      1.590761
  H      -5.435229      0.904723      3.102659
  H      -5.902204      0.201868      1.536173
  H      -3.010700      0.694834      2.473083
  H      -3.460359      0.020000      0.897429
  H      -4.614590     -1.756986      2.188165
  H      -2.214326     -1.847728      1.354912
  H      -1.870235     -1.867014      4.404552
  H      -1.426554     -0.518576      3.345846
  H       0.181484     -2.056399      2.112965
  H       0.585013     -1.716271      3.827560
  H      -7.660239     -0.409177      3.221231
  H      -8.020676     -0.771854      4.927013
  H      -9.347058     -0.431731      3.797136
  H      -8.824204     -2.531521      2.522643
  H      -9.223362     -2.870059      4.216743
  H      -6.758749     -2.828822      4.582878
  H      -7.793635     -4.618009      2.522781
  H      -8.896845     -5.115680      4.576258
  H      -7.697435     -6.383670      4.318237
  H      -6.120736     -4.911041      5.872435
  H      -7.667791     -4.202710      6.433250
  H      -0.118788     -2.795861      8.182162
  H       0.902311     -4.160639      8.709867
  H      -0.846389     -4.187713      9.012160
  H       0.522872     -4.231615      6.250208
  H      -0.161731     -5.653704      7.029299
  H      -1.380021     -4.061400      5.283266
  H      -3.596951     -4.335211      6.711170
  H      -1.929482     -6.836511      7.289524
  H      -2.383951     -5.588566      8.452347
  H      -4.798269     -6.015208      8.046810
  H      -4.394534     -7.258765      6.826913
  N      -4.375791     -2.984015      4.787505
  N      -4.531070     -1.866180      5.478340
  H      -3.864746     -1.787255      6.257576
  H      -4.457300     -1.075514      4.809424
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.599940264268
  N      -2.932903     -3.461349      2.456096
  C      -2.363072     -4.237343      1.347921
  C      -2.202159     -5.686701      1.766813
  N      -3.416053     -6.129951      2.494344
  C      -4.558514     -6.408545      1.585342
  C      -5.859313     -6.245881      2.351969
  N      -5.828433     -4.993366      3.117182
  Mo     -4.076088     -4.372617      3.787814
  N      -3.155916     -5.527268      5.101221
  C      -2.453170     -6.733383      4.657041
  C      -3.138433     -7.260635      3.412885
  H      -2.485764     -7.518739      5.427852
  H      -1.385205     -6.516494      4.470543
  H      -4.103476     -7.704211      3.692303
  H      -2.536426     -8.033617      2.906691
  H      -6.694883     -6.223420      1.631091
  H      -6.038744     -7.116081      3.010232
  H      -4.521318     -5.667705      0.775427
  H      -4.466191     -7.414194      1.141547
  H      -1.369953     -3.848366      1.075821
  H      -2.999041     -4.144241      0.447337
  H      -1.354306     -5.762185      2.460270
  H      -2.006426     -6.343313      0.902518
  C      -5.120745      0.813273      2.054062
  C      -3.775720      0.110489      1.959911
  N      -3.838295     -1.215269      2.594761
  C      -2.628732     -2.025029      2.374166
  C      -1.541328     -1.606343      3.377346
  C      -0.166142     -2.194210      3.153604
  F      -0.141722     -3.583331      3.460475
  C      -8.381283     -0.930519      3.871078
  C      -8.471959     -2.412101      3.538915
  N      -7.152187     -3.045610      3.665155
  C      -7.172651     -4.482599      3.432902
  C      -7.821629     -5.326560      4.561814
  C      -7.225248     -5.074264      5.935779
  F      -7.458406     -6.185449      6.770831
  C      -0.052169     -3.936360      8.305733
  C      -0.263355     -4.596737      6.945710
  N      -1.524206     -4.195867      6.300353
  C      -2.754269     -4.996138      6.430614
  C      -2.703533     -6.069662      7.520415
  C      -4.056264     -6.728395      7.712147
  F      -3.965623     -7.674580      8.749210
  H      -5.069153      1.808663      1.592904
  H      -5.432126      0.934390      3.101748
  H      -5.901449      0.239451      1.531943
  H      -3.007437      0.710878      2.471837
  H      -3.462255      0.033517      0.898128
  H      -4.631822     -1.729234      2.196899
  H      -2.239207     -1.836747      1.348908
  H      -1.881001     -1.840674      4.398133
  H      -1.422733     -0.511455      3.321073
  H       0.162778     -2.096423      2.106947
  H       0.575802     -1.720034      3.811595
  H      -7.668640     -0.421620      3.207861
  H      -8.047569     -0.781461      4.909843
  H      -9.362580     -0.448815      3.763433
  H      -8.811666     -2.550619      2.499567
  H      -9.236205     -2.885140      4.188868
  H      -6.776763     -2.835217      4.593126
  H      -7.790010     -4.631372      2.527729
  H      -8.904015     -5.130261      4.576769
  H      -7.698369     -6.394758      4.327078
  H      -6.132733     -4.928562      5.888531
  H      -7.676906     -4.202003      6.432606
  H      -0.076032     -2.841681      8.206527
  H       0.921008     -4.226709      8.728487
  H      -0.829022     -4.225717      9.027789
  H       0.543172     -4.280776      6.266879
  H      -0.167075     -5.693123      7.040620
  H      -1.358772     -4.058934      5.304079
  H      -3.580646     -4.321253      6.707221
  H      -1.946739     -6.839221      7.313293
  H      -2.414525     -5.584202      8.463386
  H      -4.827695     -5.995255      7.995628
  H      -4.394899     -7.263433      6.810853
  N      -4.377672     -2.980616      4.801497
  N      -4.484285     -1.828296      5.448235
  H      -3.807355     -1.742280      6.217856
  H      -4.377177     -1.072437      4.740859
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.600441499289
  N      -2.951924     -3.455953      2.445717
  C      -2.392954     -4.228867      1.329012
  C      -2.209532     -5.675370      1.748554
  N      -3.407487     -6.128871      2.495131
  C      -4.558188     -6.429799      1.604288
  C      -5.850548     -6.273487      2.386643
  N      -5.824968     -5.008177      3.131109
  Mo     -4.075357     -4.371237      3.791732
  N      -3.134497     -5.511438      5.100322
  C      -2.414337     -6.706577      4.652756
  C      -3.102719     -7.250899      3.416734
  H      -2.424367     -7.488823      5.427399
  H      -1.352937     -6.470115      4.454334
  H      -4.057288     -7.709269      3.707702
  H      -2.493107     -8.016217      2.908062
  H      -6.696306     -6.272909      1.677472
  H      -6.009166     -7.135947      3.060116
  H      -4.542038     -5.697476      0.785915
  H      -4.460157     -7.438831      1.169474
  H      -1.409806     -3.829817      1.036514
  H      -3.045997     -4.144539      0.439787
  H      -1.351237     -5.738796      2.429963
  H      -2.019120     -6.332635      0.883574
  C      -5.128986      0.828333      2.121048
  C      -3.787258      0.123809      1.995660
  N      -3.841749     -1.207146      2.621303
  C      -2.639976     -2.021173      2.371612
  C      -1.531558     -1.615869      3.357897
  C      -0.163501     -2.211839      3.111020
  F      -0.138840     -3.598218      3.427183
  C      -8.373763     -0.934874      3.816974
  C      -8.465553     -2.419979      3.501357
  N      -7.149314     -3.056055      3.650827
  C      -7.170928     -4.495431      3.434583
  C      -7.829607     -5.328293      4.566484
  C      -7.242375     -5.063302      5.941009
  F      -7.501744     -6.156363      6.791441
  C      -0.025796     -3.977816      8.326147
  C      -0.244634     -4.629653      6.963163
  N      -1.495804     -4.203095      6.317437
  C      -2.738883     -4.981737      6.433004
  C      -2.721215     -6.052278      7.526196
  C      -4.083147     -6.699915      7.688519
  F      -4.030986     -7.623684      8.747648
  H      -5.083586      1.828683      1.670495
  H      -5.421543      0.938384      3.175360
  H      -5.919670      0.261511      1.606526
  H      -3.007804      0.717744      2.497915
  H      -3.493717      0.052777      0.928068
  H      -4.644419     -1.715216      2.233949
  H      -2.269451     -1.823115      1.341375
  H      -1.855071     -1.851702      4.383778
  H      -1.407221     -0.521548      3.303849
  H       0.146882     -2.122163      2.057997
  H       0.592667     -1.736288      3.751521
  H      -7.654820     -0.435104      3.153264
  H      -8.046114     -0.775233      4.855995
  H      -9.352927     -0.452070      3.697263
  H      -8.792385     -2.570819      2.459702
  H      -9.238536     -2.883530      4.147652
  H      -6.783908     -2.836013      4.580308
  H      -7.781743     -4.653153      2.526385
  H      -8.911994     -5.132014      4.573177
  H      -7.704835     -6.398520      4.342418
  H      -6.148285     -4.934321      5.902029
  H      -7.684794     -4.175360      6.418466
  H      -0.028290     -2.882633      8.230930
  H       0.939653     -4.288265      8.752340
  H      -0.811753     -4.255274      9.042980
  H       0.570174     -4.329213      6.287128
  H      -0.170118     -5.727913      7.056668
  H      -1.327002     -4.049176      5.324368
  H      -3.556822     -4.292110      6.697565
  H      -1.966899     -6.830214      7.342040
  H      -2.450640     -5.565096      8.473921
  H      -4.859800     -5.957409      7.930083
  H      -4.394561     -7.253138      6.788538
  N      -4.380014     -2.977720      4.801351
  N      -4.507652     -1.819690      5.432573
  H      -3.862781     -1.720236      6.226397
  H      -4.393588     -1.070516      4.716778
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.600935284162
  N      -2.966908     -3.445956      2.444810
  C      -2.418045     -4.215712      1.320154
  C      -2.216742     -5.660109      1.736671
  N      -3.400280     -6.122731      2.498801
  C      -4.558239     -6.442766      1.625566
  C      -5.841810     -6.290944      2.423553
  N      -5.819728     -5.015309      3.150521
  Mo     -4.070506     -4.367957      3.803639
  N      -3.111162     -5.498723      5.102108
  C      -2.376787     -6.683326      4.647588
  C      -3.070746     -7.239365      3.419463
  H      -2.366334     -7.463816      5.423935
  H      -1.321766     -6.430356      4.437394
  H      -4.015388     -7.710358      3.722058
  H      -2.456969     -7.997156      2.904699
  H      -6.696688     -6.307645      1.725704
  H      -5.983038     -7.147107      3.108768
  H      -4.561848     -5.719228      0.799101
  H      -4.455752     -7.455044      1.199391
  H      -1.443766     -3.807832      1.010114
  H      -3.085895     -4.136553      0.441280
  H      -1.349579     -5.715171      2.407423
  H      -2.031915     -6.316553      0.869935
  C      -5.126614      0.851387      2.106729
  C      -3.789816      0.136969      1.987577
  N      -3.852601     -1.192019      2.618499
  C      -2.654101     -2.011587      2.368120
  C      -1.542155     -1.610120      3.351505
  C      -0.176641     -2.209747      3.099682
  F      -0.154163     -3.595332      3.417123
  C      -8.386201     -0.942003      3.778870
  C      -8.468425     -2.431197      3.482594
  N      -7.148829     -3.058929      3.638997
  C      -7.168309     -4.500409      3.439581
  C      -7.836410     -5.319514      4.574984
  C      -7.256909     -5.043035      5.949609
  F      -7.544090     -6.118402      6.813134
  C       0.007759     -4.044251      8.350633
  C      -0.219188     -4.675777      6.979198
  N      -1.461045     -4.219278      6.338092
  C      -2.716183     -4.975704      6.439481
  C      -2.726528     -6.049492      7.529663
  C      -4.095263     -6.688932      7.664334
  F      -4.075714     -7.602237      8.732803
  H      -5.072444      1.851403      1.656760
  H      -5.422310      0.963222      3.159893
  H      -5.918978      0.290395      1.588666
  H      -3.007692      0.727350      2.489671
  H      -3.493833      0.058265      0.921400
  H      -4.658512     -1.697425      2.234032
  H      -2.286329     -1.813560      1.337237
  H      -1.862934     -1.847387      4.377829
  H      -1.416984     -0.515829      3.299642
  H       0.131070     -2.122766      2.045709
  H       0.582837     -1.734299      3.736347
  H      -7.673054     -0.446449      3.106324
  H      -8.055394     -0.766916      4.814381
  H      -9.368937     -0.467387      3.656962
  H      -8.793794     -2.597400      2.442821
  H      -9.238333     -2.891476      4.134716
  H      -6.782286     -2.827218      4.564878
  H      -7.772330     -4.668340      2.528511
  H      -8.918366     -5.121218      4.573570
  H      -7.712652     -6.392210      4.362149
  H      -6.161057     -4.934772      5.918420
  H      -7.686968     -4.139732      6.409647
  H       0.024894     -2.948199      8.268946
  H       0.965919     -4.376721      8.776671
  H      -0.786072     -4.317023      9.060420
  H       0.602544     -4.384208      6.307811
  H      -0.164785     -5.776254      7.061711
  H      -1.290234     -4.042033      5.349111
  H      -3.524333     -4.272671      6.698872
  H      -1.974901     -6.833426      7.360432
  H      -2.470690     -5.566261      8.483548
  H      -4.874719     -5.941180      7.879631
  H      -4.386026     -7.248507      6.761588
  N      -4.379840     -2.974442      4.814031
  N      -4.535909     -1.823342      5.440812
  H      -3.938010     -1.718640      6.267362
  H      -4.420265     -1.070312      4.729585
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.601397861557
  N      -2.984412     -3.440162      2.437506
  C      -2.446240     -4.207624      1.305322
  C      -2.224685     -5.649580      1.722374
  N      -3.392868     -6.122700      2.501839
  C      -4.556320     -6.466219      1.645135
  C      -5.832842     -6.316454      2.455499
  N      -5.816022     -5.028510      3.162095
  Mo     -4.067926     -4.367822      3.807819
  N      -3.089476     -5.485016      5.100812
  C      -2.340838     -6.661097      4.643596
  C      -3.038090     -7.231378      3.424322
  H      -2.311769     -7.437650      5.423269
  H      -1.291872     -6.393235      4.422774
  H      -3.972709     -7.714649      3.738433
  H      -2.419351     -7.982393      2.905547
  H      -6.694955     -6.352357      1.767436
  H      -5.958348     -7.164051      3.154329
  H      -4.578534     -5.754786      0.808324
  H      -4.447341     -7.483110      1.231590
  H      -1.481091     -3.791243      0.978006
  H      -3.128954     -4.135782      0.437061
  H      -1.348236     -5.693488      2.382056
  H      -2.044557     -6.306458      0.855009
  C      -5.141901      0.863749      2.139225
  C      -3.806855      0.147795      2.010183
  N      -3.870300     -1.187730      2.627636
  C      -2.670849     -2.005904      2.370363
  C      -1.560246     -1.615119      3.359387
  C      -0.197281     -2.219578      3.107374
  F      -0.182285     -3.606807      3.418874
  C      -8.376424     -0.943420      3.723717
  C      -8.466274     -2.437833      3.457089
  N      -7.146145     -3.065098      3.608301
  C      -7.166943     -4.510657      3.435247
  C      -7.845280     -5.308550      4.579626
  C      -7.272904     -5.012188      5.952747
  F      -7.589424     -6.062848      6.836343
  C       0.043006     -4.101397      8.364627
  C      -0.194092     -4.714013      6.985971
  N      -1.427499     -4.229644      6.349249
  C      -2.694063     -4.963945      6.441026
  C      -2.729711     -6.036485      7.532727
  C      -4.103240     -6.669624      7.644282
  F      -4.110878     -7.574029      8.720284
  H      -5.086050      1.869091      1.701225
  H      -5.436359      0.963931      3.194105
  H      -5.936158      0.311133      1.615135
  H      -3.022380      0.730723      2.517365
  H      -3.512459      0.079612      0.942824
  H      -4.676130     -1.689875      2.238678
  H      -2.301648     -1.798771      1.342011
  H      -1.884887     -1.859640      4.382676
  H      -1.431679     -0.520755      3.317481
  H       0.113750     -2.129955      2.054572
  H       0.562875     -1.749786      3.747633
  H      -7.673384     -0.462282      3.029883
  H      -8.027919     -0.749213      4.750102
  H      -9.360177     -0.468867      3.609222
  H      -8.805179     -2.622803      2.424696
  H      -9.229203     -2.883831      4.127091
  H      -6.767885     -2.818235      4.525772
  H      -7.765464     -4.694153      2.523418
  H      -8.926380     -5.105841      4.569266
  H      -7.725372     -6.385195      4.384107
  H      -6.175543     -4.928620      5.927025
  H      -7.687876     -4.090172      6.388973
  H       0.078776     -3.004918      8.295233
  H       0.994814     -4.454583      8.788419
  H      -0.756620     -4.368884      9.069787
  H       0.633561     -4.430854      6.318226
  H      -0.158652     -5.816061      7.057710
  H      -1.255663     -4.031209      5.364462
  H      -3.493383     -4.248293      6.693186
  H      -1.979608     -6.825078      7.379475
  H      -2.488169     -5.553445      8.490440
  H      -4.884803     -5.918048      7.838771
  H      -4.376459     -7.234367      6.739271
  N      -4.383951     -2.970824      4.814177
  N      -4.546167     -1.811482      5.413569
  H      -3.983821     -1.694339      6.261903
  H      -4.420352     -1.071316      4.691655
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.601847023370
  N      -2.997102     -3.432555      2.436887
  C      -2.470853     -4.198163      1.297710
  C      -2.230851     -5.637659      1.714086
  N      -3.384995     -6.121646      2.507949
  C      -4.552826     -6.484149      1.664795
  C      -5.823783     -6.335484      2.484836
  N      -5.811293     -5.038685      3.175944
  Mo     -4.062657     -4.368122      3.816247
  N      -3.066533     -5.475357      5.102792
  C      -2.306781     -6.643943      4.641840
  C      -3.007405     -7.224295      3.429550
  H      -2.262812     -7.417978      5.423251
  H      -1.262872     -6.364106      4.412922
  H      -3.933282     -7.718320      3.752789
  H      -2.384846     -7.968450      2.905467
  H      -6.691377     -6.386086      1.804796
  H      -5.937102     -7.175812      3.194440
  H      -4.589196     -5.782761      0.820022
  H      -4.438448     -7.504700      1.261938
  H      -1.513976     -3.774849      0.954834
  H      -3.167513     -4.133284      0.440024
  H      -1.346360     -5.672020      2.363486
  H      -2.055087     -6.293764      0.845283
  C      -5.149023      0.878049      2.129613
  C      -3.817753      0.154761      2.007760
  N      -3.887306     -1.179727      2.627510
  C      -2.686503     -1.997337      2.371954
  C      -1.579181     -1.604343      3.364496
  C      -0.212566     -2.199040      3.109157
  F      -0.187312     -3.587699      3.415444
  C      -8.382352     -0.950965      3.696238
  C      -8.468816     -2.448825      3.449440
  N      -7.144092     -3.069024      3.588003
  C      -7.163988     -4.517177      3.432356
  C      -7.851510     -5.298731      4.581432
  C      -7.288156     -4.985510      5.954677
  F      -7.633517     -6.013584      6.854355
  C       0.079075     -4.176399      8.384733
  C      -0.170441     -4.764529      6.997366
  N      -1.393551     -4.248066      6.366257
  C      -2.673218     -4.957100      6.446846
  C      -2.739902     -6.027552      7.539853
  C      -4.119841     -6.650221      7.624713
  F      -4.156801     -7.551322      8.703071
  H      -5.084421      1.883226      1.692177
  H      -5.448832      0.979836      3.182827
  H      -5.943690      0.331159      1.600346
  H      -3.032548      0.735133      2.516874
  H      -3.519479      0.083567      0.941669
  H      -4.692815     -1.682316      2.238384
  H      -2.315344     -1.788512      1.344915
  H      -1.903279     -1.856816      4.385932
  H      -1.456508     -0.509027      3.329972
  H       0.096866     -2.103995      2.056465
  H       0.545122     -1.726486      3.750346
  H      -7.694671     -0.475283      2.984057
  H      -8.017222     -0.741732      4.713925
  H      -9.370572     -0.482890      3.593101
  H      -8.823106     -2.647032      2.424565
  H      -9.220118     -2.889337      4.135988
  H      -6.753774     -2.811762      4.497749
  H      -7.756409     -4.711530      2.518600
  H      -8.931848     -5.092701      4.560520
  H      -7.733720     -6.378275      4.400289
  H      -6.188812     -4.927112      5.936213
  H      -7.688343     -4.047590      6.369878
  H       0.135212     -3.079869      8.331179
  H       1.024350     -4.553248      8.802704
  H      -0.724955     -4.439201      9.086410
  H       0.663252     -4.487995      6.334272
  H      -0.155588     -5.867798      7.053248
  H      -1.218944     -4.026329      5.386837
  H      -3.463436     -4.227915      6.688633
  H      -1.993016     -6.821984      7.402615
  H      -2.513731     -5.545366      8.501659
  H      -4.900467     -5.893244      7.802466
  H      -4.377105     -7.215063      6.715014
  N      -4.387889     -2.969473      4.820068
  N      -4.553284     -1.799471      5.391826
  H      -4.019297     -1.670406      6.257229
  H      -4.409902     -1.072931      4.657859
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.601027544733
  N      -3.018625     -3.425892      2.435634
  C      -2.505662     -4.186728      1.287663
  C      -2.244533     -5.623010      1.699070
  N      -3.379870     -6.120589      2.512216
  C      -4.553367     -6.507667      1.690023
  C      -5.814880     -6.363646      2.525233
  N      -5.808836     -5.057242      3.195314
  Mo     -4.059200     -4.372210      3.825377
  N      -3.037976     -5.462396      5.101026
  C      -2.264294     -6.620415      4.634073
  C      -2.971050     -7.215186      3.432375
  H      -2.198294     -7.389516      5.418814
  H      -1.228161     -6.324728      4.391513
  H      -3.884393     -7.723457      3.769998
  H      -2.344586     -7.950330      2.900062
  H      -6.690670     -6.433096      1.857857
  H      -5.909665     -7.195816      3.247313
  H      -4.611204     -5.818792      0.835837
  H      -4.430788     -7.532517      1.300202
  H      -1.559350     -3.754569      0.927117
  H      -3.218154     -4.127243      0.442890
  H      -1.349441     -5.647478      2.334871
  H      -2.074769     -6.276937      0.827654
  C      -5.146232      0.911908      2.133769
  C      -3.822302      0.172013      2.017433
  N      -3.904922     -1.166831      2.629991
  C      -2.704156     -1.990359      2.381326
  C      -1.603074     -1.612022      3.388546
  C      -0.238243     -2.207943      3.136430
  F      -0.220477     -3.598936      3.420172
  C      -8.380578     -0.963946      3.645780
  C      -8.470360     -2.468518      3.436374
  N      -7.144172     -3.081565      3.556998
  C      -7.164465     -4.533740      3.430942
  C      -7.863795     -5.291256      4.587796
  C      -7.309482     -4.951934      5.958837
  F      -7.690162     -5.947632      6.883611
  C       0.125921     -4.250703      8.399002
  C      -0.139001     -4.809888      7.001043
  N      -1.353170     -4.260773      6.382323
  C      -2.644292     -4.945147      6.451322
  C      -2.739771     -6.016825      7.543049
  C      -4.125103     -6.633744      7.598725
  F      -4.193512     -7.534002      8.674042
  H      -5.070404      1.917099      1.703050
  H      -5.449017      1.012294      3.181213
  H      -5.943857      0.380248      1.597395
  H      -3.033438      0.740861      2.533835
  H      -3.520024      0.101957      0.954355
  H      -4.711940     -1.664623      2.234204
  H      -2.321825     -1.775885      1.360541
  H      -1.934686     -1.877992      4.402201
  H      -1.478002     -0.516568      3.372553
  H       0.078022     -2.099348      2.090102
  H       0.517001     -1.748651      3.790514
  H      -7.716827     -0.500986      2.904185
  H      -7.987399     -0.728977      4.646144
  H      -9.370730     -0.502643      3.560701
  H      -8.848628     -2.690713      2.426478
  H      -9.203285     -2.895860      4.149145
  H      -6.733618     -2.807063      4.451962
  H      -7.749534     -4.746036      2.515807
  H      -8.943876     -5.080822      4.554963
  H      -7.749766     -6.375603      4.427302
  H      -6.207714     -4.925218      5.949671
  H      -7.692204     -3.990930      6.344401
  H       0.199703     -3.154161      8.366990
  H       1.064578     -4.649783      8.807341
  H      -0.678676     -4.513785      9.096174
  H       0.697233     -4.536898      6.341918
  H      -0.143036     -5.914733      7.036754
  H      -1.176258     -4.010749      5.407628
  H      -3.425114     -4.202918      6.685944
  H      -1.994543     -6.814942      7.420233
  H      -2.529728     -5.537505      8.510323
  H      -4.904161     -5.875657      7.761246
  H      -4.366242     -7.194983      6.684478
  N      -4.407537     -2.972019      4.824378
  N      -4.584749     -1.773528      5.338504
  H      -4.107885     -1.586534      6.262138
  H      -4.435744     -1.051345      4.559557
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.602193570021
  N      -3.048918     -3.411987      2.429493
  C      -2.550194     -4.170947      1.273079
  C      -2.260982     -5.602906      1.681099
  N      -3.373226     -6.116458      2.517822
  C      -4.552785     -6.532917      1.717364
  C      -5.803599     -6.393669      2.568073
  N      -5.807660     -5.076689      3.217606
  Mo     -4.060248     -4.368653      3.833694
  N      -3.004622     -5.437756      5.101592
  C      -2.217470     -6.585112      4.628657
  C      -2.928505     -7.198439      3.438321
  H      -2.127673     -7.348576      5.417588
  H      -1.189778     -6.271601      4.371266
  H      -3.827410     -7.723081      3.790135
  H      -2.294908     -7.923203      2.900067
  H      -6.686789     -6.487056      1.915662
  H      -5.874854     -7.213658      3.304892
  H      -4.633030     -5.857220      0.856457
  H      -4.420207     -7.560875      1.339804
  H      -1.617525     -3.729259      0.891832
  H      -3.280093     -4.124599      0.443558
  H      -1.354502     -5.613038      2.299411
  H      -2.097491     -6.254959      0.807040
  C      -5.145018      0.934828      2.152057
  C      -3.823932      0.193330      2.038582
  N      -3.921968     -1.147548      2.637181
  C      -2.725966     -1.977369      2.386783
  C      -1.625374     -1.613045      3.400738
  C      -0.270109     -2.227329      3.159032
  F      -0.273179     -3.612069      3.454093
  C      -8.377071     -0.980047      3.591322
  C      -8.469662     -2.486022      3.405886
  N      -7.143263     -3.098619      3.538911
  C      -7.165215     -4.551680      3.432737
  C      -7.877837     -5.292477      4.593290
  C      -7.337104     -4.927204      5.963066
  F      -7.753655     -5.886048      6.915141
  C       0.181940     -4.331883      8.406258
  C      -0.110270     -4.864485      7.005578
  N      -1.310979     -4.270447      6.404390
  C      -2.614235     -4.922556      6.454472
  C      -2.746573     -5.988806      7.548217
  C      -4.137547     -6.596050      7.569844
  F      -4.244156     -7.482772      8.654868
  H      -5.052839      1.946363      1.740432
  H      -5.463575      1.017436      3.198894
  H      -5.940578      0.417414      1.595264
  H      -3.036120      0.751607      2.566312
  H      -3.511124      0.132838      0.978716
  H      -4.729776     -1.635900      2.234259
  H      -2.340063     -1.757124      1.368728
  H      -1.965202     -1.872971      4.412671
  H      -1.482728     -0.521914      3.385598
  H       0.048727     -2.132119      2.113473
  H       0.489853     -1.775367      3.813664
  H      -7.712409     -0.529827      2.839934
  H      -7.981807     -0.729716      4.588528
  H      -9.369321     -0.519654      3.499629
  H      -8.846592     -2.722826      2.398185
  H      -9.207457     -2.899617      4.124835
  H      -6.737301     -2.814611      4.433254
  H      -7.740636     -4.775140      2.514626
  H      -8.956777     -5.080810      4.546093
  H      -7.762684     -6.379042      4.452062
  H      -6.234022     -4.932134      5.967137
  H      -7.701026     -3.944401      6.315696
  H       0.287309     -3.236058      8.390075
  H       1.110384     -4.765699      8.798954
  H      -0.622994     -4.580213      9.103999
  H       0.728958     -4.606590      6.347005
  H      -0.145210     -5.970664      7.023169
  H      -1.128998     -3.987392      5.440708
  H      -3.384000     -4.163555      6.674139
  H      -2.004117     -6.792914      7.447456
  H      -2.558857     -5.506446      8.518710
  H      -4.916612     -5.831558      7.699674
  H      -4.352743     -7.167848      6.655122
  N      -4.430167     -2.967470      4.825415
  N      -4.613635     -1.750155      5.310082
  H      -4.176214     -1.582130      6.207193
  H      -4.409026     -1.079137      4.517325
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.596692627958
  N      -3.040860     -3.415007      2.434618
  C      -2.547009     -4.171927      1.275717
  C      -2.259777     -5.604861      1.683912
  N      -3.374845     -6.115194      2.518439
  C      -4.554365     -6.524457      1.715549
  C      -5.806871     -6.386861      2.568764
  N      -5.808093     -5.071380      3.219512
  Mo     -4.057419     -4.369547      3.836447
  N      -3.004545     -5.445340      5.104439
  C      -2.220087     -6.589792      4.629429
  C      -2.933815     -7.198387      3.437382
  H      -2.130908     -7.355273      5.416538
  H      -1.191229     -6.277095      4.372743
  H      -3.835339     -7.719612      3.787534
  H      -2.301659     -7.924111      2.898745
  H      -6.695370     -6.480175      1.915553
  H      -5.876527     -7.209163      3.309559
  H      -4.630714     -5.844597      0.855748
  H      -4.423585     -7.551692      1.336243
  H      -1.611290     -3.730715      0.893192
  H      -3.279940     -4.123734      0.445636
  H      -1.352736     -5.619756      2.302501
  H      -2.098215     -6.255579      0.808292
  C      -5.134495      0.946377      2.179135
  C      -3.809905      0.215477      2.048695
  N      -3.907656     -1.152987      2.641253
  C      -2.714327     -1.982785      2.391003
  C      -1.600905     -1.610098      3.384478
  C      -0.231207     -2.271565      3.136534
  F      -0.265165     -3.684072      3.482922
  C      -8.427844     -0.955448      3.550252
  C      -8.500885     -2.478199      3.384874
  N      -7.160523     -3.094727      3.535343
  C      -7.166225     -4.553860      3.438015
  C      -7.869721     -5.300924      4.600465
  C      -7.317028     -4.941551      5.960756
  F      -7.713690     -5.907251      6.897877
  C       0.168946     -4.313155      8.392481
  C      -0.115322     -4.848218      6.990273
  N      -1.319730     -4.264074      6.394631
  C      -2.615104     -4.923886      6.453125
  C      -2.736016     -5.980656      7.552171
  C      -4.120761     -6.592286      7.583760
  F      -4.213947     -7.465138      8.683855
  H      -5.036096      1.999910      1.772387
  H      -5.451194      1.000353      3.267750
  H      -5.939767      0.407200      1.592029
  H      -3.016275      0.784780      2.595485
  H      -3.499488      0.179298      0.964831
  H      -4.722181     -1.646092      2.232593
  H      -2.331019     -1.767552      1.370856
  H      -1.959567     -1.850452      4.412901
  H      -1.434288     -0.500300      3.338283
  H       0.108891     -2.210322      2.069202
  H       0.537590     -1.805320      3.770658
  H      -7.764795     -0.518012      2.788643
  H      -8.033972     -0.682498      4.558061
  H      -9.432614     -0.492587      3.443383
  H      -8.877178     -2.737852      2.366597
  H      -9.239240     -2.877843      4.112105
  H      -6.755905     -2.796198      4.436061
  H      -7.741766     -4.788310      2.519717
  H      -8.947777     -5.093707      4.563577
  H      -7.754689     -6.384761      4.453118
  H      -6.219905     -4.935211      5.957197
  H      -7.675972     -3.973439      6.326371
  H       0.278820     -3.217052      8.365689
  H       1.097906     -4.750651      8.800288
  H      -0.651840     -4.557126      9.088305
  H       0.724447     -4.586590      6.329923
  H      -0.145372     -5.952362      7.012442
  H      -1.143279     -3.986593      5.432468
  H      -3.387387     -4.168063      6.670785
  H      -1.987659     -6.781092      7.453457
  H      -2.550002     -5.487284      8.516723
  H      -4.910514     -5.822614      7.703536
  H      -4.330194     -7.181595      6.671786
  N      -4.431421     -2.974879      4.825613
  N      -4.652783     -1.805266      5.364763
  H      -4.199170     -1.674284      6.271997
  H      -4.470656     -1.098651      4.636004
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.597708171329
  N      -3.030958     -3.405125      2.446490
  C      -2.536100     -4.161760      1.286582
  C      -2.254127     -5.595951      1.690868
  N      -3.373700     -6.101987      2.515903
  C      -4.548980     -6.503577      1.706890
  C      -5.802636     -6.366207      2.557272
  N      -5.802518     -5.053463      3.215547
  Mo     -4.055777     -4.360667      3.841888
  N      -3.009796     -5.444222      5.106580
  C      -2.231045     -6.590005      4.626344
  C      -2.941577     -7.189227      3.430337
  H      -2.147395     -7.359277      5.406734
  H      -1.201814     -6.282951      4.374156
  H      -3.844641     -7.706157      3.773477
  H      -2.310712     -7.915733      2.891939
  H      -6.689035     -6.456182      1.902942
  H      -5.873742     -7.190829      3.293479
  H      -4.619449     -5.819712      0.852154
  H      -4.418938     -7.529036      1.322929
  H      -1.598763     -3.721794      0.905774
  H      -3.268138     -4.111626      0.455444
  H      -1.351541     -5.615802      2.312647
  H      -2.091696     -6.245701      0.814716
  C      -5.152887      0.880393      2.118238
  C      -3.826748      0.149847      1.997840
  N      -3.904442     -1.153514      2.623181
  C      -2.706887     -1.974243      2.387629
  C      -1.609791     -1.573759      3.379039
  C      -0.239740     -2.202673      3.145393
  F      -0.244335     -3.600955      3.503088
  C      -8.400705     -0.955502      3.595427
  C      -8.484348     -2.466501      3.417432
  N      -7.151395     -3.075368      3.543465
  C      -7.160538     -4.530131      3.433286
  C      -7.867640     -5.285190      4.588509
  C      -7.319101     -4.944845      5.954666
  F      -7.720283     -5.922566      6.872128
  C       0.172530     -4.341664      8.400954
  C      -0.109951     -4.873168      6.996910
  N      -1.314923     -4.277410      6.401013
  C      -2.620277     -4.931850      6.457740
  C      -2.749227     -5.991736      7.556996
  C      -4.139887     -6.594131      7.587997
  F      -4.237251     -7.469899      8.690230
  H      -5.084244      1.855493      1.687225
  H      -5.460726      0.994107      3.145576
  H      -5.935940      0.357447      1.609513
  H      -3.044840      0.716344      2.487721
  H      -3.526349      0.059966      0.949400
  H      -4.705719     -1.650195      2.251590
  H      -2.320555     -1.773231      1.364231
  H      -1.963164     -1.805480      4.408515
  H      -1.465550     -0.473848      3.323352
  H       0.100174     -2.143452      2.080562
  H       0.508521     -1.718213      3.783113
  H      -7.755337     -0.503910      2.835812
  H      -7.991967     -0.700946      4.580480
  H      -9.392854     -0.499977      3.517234
  H      -8.871738     -2.712112      2.414553
  H      -9.208298     -2.877565      4.145636
  H      -6.740486     -2.786153      4.436564
  H      -7.734939     -4.755131      2.514063
  H      -8.946070     -5.079102      4.552890
  H      -7.752727     -6.364831      4.429273
  H      -6.220862     -4.931981      5.960249
  H      -7.679254     -3.990557      6.331959
  H       0.293697     -3.245224      8.364722
  H       1.101066     -4.790989      8.818896
  H      -0.663642     -4.576306      9.096211
  H       0.738156     -4.615260      6.336726
  H      -0.149000     -5.977902      7.020954
  H      -1.137796     -3.995486      5.442075
  H      -3.388916     -4.170516      6.674311
  H      -2.004929     -6.796824      7.457560
  H      -2.560044     -5.501401      8.522229
  H      -4.927981     -5.817465      7.706588
  H      -4.351454     -7.180474      6.674018
  N      -4.425275     -2.966136      4.837876
  N      -4.645951     -1.811707      5.384655
  H      -4.173155     -1.684887      6.299100
  H      -4.473974     -1.100538      4.676291
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.599312605001
  N      -3.039882     -3.419216      2.432302
  C      -2.543657     -4.179876      1.274620
  C      -2.258215     -5.612846      1.687949
  N      -3.375410     -6.121319      2.520079
  C      -4.552522     -6.533265      1.712881
  C      -5.803443     -6.392525      2.558494
  N      -5.804327     -5.073169      3.210616
  Mo     -4.061155     -4.370849      3.835607
  N      -3.012109     -5.439406      5.109098
  C      -2.228901     -6.589047      4.635816
  C      -2.938460     -7.202959      3.443182
  H      -2.141468     -7.354345      5.423801
  H      -1.200596     -6.278625      4.380440
  H      -3.839787     -7.723628      3.791761
  H      -2.305679     -7.930767      2.909878
  H      -6.683440     -6.487449      1.904431
  H      -5.875636     -7.210760      3.294957
  H      -4.624884     -5.853952      0.855230
  H      -4.422573     -7.561055      1.333307
  H      -1.610256     -3.740016      0.891510
  H      -3.275240     -4.136373      0.445043
  H      -1.353315     -5.623491      2.309138
  H      -2.095642     -6.268302      0.815594
  C      -5.147060      0.935026      2.147047
  C      -3.829899      0.180521      2.033851
  N      -3.922018     -1.163991      2.637316
  C      -2.724370     -1.985627      2.386661
  C      -1.630695     -1.608443      3.396219
  C      -0.287208     -2.187867      3.158808
  F      -0.248347     -3.543756      3.451710
  C      -8.356408     -0.986985      3.600595
  C      -8.453484     -2.484311      3.409777
  N      -7.138652     -3.091787      3.539707
  C      -7.161196     -4.541544      3.424156
  C      -7.882199     -5.280905      4.581975
  C      -7.343217     -4.934760      5.957727
  F      -7.770876     -5.900591      6.907243
  C       0.191563     -4.344439      8.406041
  C      -0.104934     -4.870757      7.001916
  N      -1.310159     -4.274469      6.408594
  C      -2.618077     -4.926293      6.459763
  C      -2.748034     -5.993657      7.550805
  C      -4.135415     -6.599235      7.582831
  F      -4.232962     -7.482601      8.665247
  H      -5.055207      1.947407      1.731113
  H      -5.461664      1.025912      3.191442
  H      -5.943773      0.419445      1.594536
  H      -3.040974      0.740622      2.558918
  H      -3.520216      0.114305      0.969868
  H      -4.726831     -1.656193      2.238347
  H      -2.344146     -1.759924      1.366663
  H      -1.957186     -1.864289      4.403321
  H      -1.503847     -0.534960      3.372016
  H       0.010854     -2.086387      2.124295
  H       0.462160     -1.723215      3.808858
  H      -7.698628     -0.528512      2.855589
  H      -7.961983     -0.750311      4.584220
  H      -9.336560     -0.529449      3.516982
  H      -8.827422     -2.712613      2.413652
  H      -9.184685     -2.902906      4.124461
  H      -6.739390     -2.816355      4.428542
  H      -7.733240     -4.761177      2.503688
  H      -8.958459     -5.058163      4.533896
  H      -7.777270     -6.366501      4.434457
  H      -6.237716     -4.938571      5.966353
  H      -7.707072     -3.950689      6.314707
  H       0.306467     -3.251161      8.387534
  H       1.116163     -4.784999      8.798334
  H      -0.616101     -4.584843      9.104375
  H       0.731648     -4.607779      6.340254
  H      -0.140246     -5.975443      7.016408
  H      -1.129366     -3.991649      5.446017
  H      -3.382808     -4.163670      6.679398
  H      -2.009181     -6.796596      7.442100
  H      -2.554326     -5.511882      8.518402
  H      -4.905539     -5.835275      7.714146
  H      -4.358840     -7.174018      6.678408
  N      -4.427678     -2.963650      4.823504
  N      -4.632197     -1.740614      5.309881
  H      -4.183643     -1.554358      6.212920
  H      -4.423874     -1.058124      4.512642
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.597395567055
  N      -3.033827     -3.415394      2.442932
  C      -2.543117     -4.174788      1.285442
  C      -2.257138     -5.607100      1.698113
  N      -3.372751     -6.116619      2.531851
  C      -4.547636     -6.527238      1.724752
  C      -5.799357     -6.386440      2.571144
  N      -5.800810     -5.068917      3.219948
  Mo     -4.053651     -4.367215      3.843952
  N      -3.003008     -5.437089      5.116663
  C      -2.221284     -6.585014      4.643818
  C      -2.934687     -7.197823      3.453693
  H      -2.132341     -7.349651      5.433342
  H      -1.192191     -6.274478      4.386166
  H      -3.837154     -7.717610      3.805984
  H      -2.303470     -7.926098      2.918233
  H      -6.681256     -6.480810      1.917853
  H      -5.871584     -7.203780      3.310138
  H      -4.619733     -5.847830      0.865726
  H      -4.416094     -7.554962      1.346867
  H      -1.610052     -3.737483      0.903993
  H      -3.273671     -4.128207      0.458026
  H      -1.351274     -5.618434      2.318314
  H      -2.094731     -6.261107      0.825303
  C      -5.151810      0.963397      2.193249
  C      -3.836299      0.204010      2.068309
  N      -3.918966     -1.144722      2.668918
  C      -2.718341     -1.980968      2.405440
  C      -1.588055     -1.622659      3.408400
  C      -0.229152     -2.280780      3.136928
  F      -0.261465     -3.684656      3.430532
  C      -8.463977     -0.973395      3.531420
  C      -8.518341     -2.490659      3.355986
  N      -7.161295     -3.095954      3.525873
  C      -7.160092     -4.551095      3.427286
  C      -7.876271     -5.285895      4.588000
  C      -7.332094     -4.917146      5.958802
  F      -7.750563     -5.868562      6.921181
  C       0.217198     -4.349147      8.390008
  C      -0.097387     -4.859038      6.985506
  N      -1.306145     -4.265667      6.413506
  C      -2.604537     -4.921564      6.466275
  C      -2.728747     -5.992916      7.553538
  C      -4.119269     -6.604793      7.576236
  F      -4.220332     -7.494188      8.657261
  H      -5.059690      1.982278      1.774676
  H      -5.454505      1.053497      3.245502
  H      -5.964846      0.448488      1.640012
  H      -3.035439      0.759903      2.587926
  H      -3.539388      0.142080      1.002137
  H      -4.740047     -1.636188      2.280299
  H      -2.337436     -1.759116      1.383038
  H      -1.930093     -1.874846      4.422226
  H      -1.415454     -0.518354      3.386554
  H       0.084427     -2.196514      2.086105
  H       0.564780     -1.834398      3.775330
  H      -7.776457     -0.536106      2.775069
  H      -8.091118     -0.692657      4.566811
  H      -9.490965     -0.517920      3.397649
  H      -8.877002     -2.752751      2.319117
  H      -9.281286     -2.892559      4.074109
  H      -6.765604     -2.798001      4.437572
  H      -7.725973     -4.788961      2.504865
  H      -8.955573     -5.067996      4.537121
  H      -7.767364     -6.376098      4.450390
  H      -6.227650     -4.925106      5.963692
  H      -7.696510     -3.925165      6.306657
  H       0.325426     -3.258327      8.392415
  H       1.140748     -4.785562      8.755485
  H      -0.566228     -4.601269      9.092244
  H       0.721805     -4.581826      6.319937
  H      -0.123676     -5.962449      6.981998
  H      -1.129183     -3.976278      5.451114
  H      -3.370551     -4.163920      6.689726
  H      -1.984853     -6.789937      7.440477
  H      -2.538493     -5.514072      8.526417
  H      -4.897537     -5.844709      7.710437
  H      -4.337447     -7.174328      6.661418
  N      -4.430095     -2.967902      4.829185
  N      -4.641699     -1.743195      5.314508
  H      -4.228616     -1.557666      6.219501
  H      -4.432674     -1.047888      4.517349
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.599044327064
  N      -3.035468     -3.401421      2.443469
  C      -2.540864     -4.157801      1.287684
  C      -2.254888     -5.590747      1.693889
  N      -3.373271     -6.101385      2.520683
  C      -4.548854     -6.508200      1.711222
  C      -5.804047     -6.373457      2.561917
  N      -5.806407     -5.059382      3.214896
  Mo     -4.058131     -4.359842      3.839834
  N      -3.009980     -5.439385      5.108017
  C      -2.226884     -6.582557      4.631749
  C      -2.935934     -7.186067      3.438087
  H      -2.138995     -7.351071      5.413938
  H      -1.197830     -6.271210      4.378658
  H      -3.838566     -7.707411      3.784098
  H      -2.301443     -7.911687      2.901171
  H      -6.692280     -6.468260      1.909345
  H      -5.871207     -7.195754      3.302061
  H      -4.621116     -5.824004      0.853159
  H      -4.415463     -7.534420      1.329914
  H      -1.605969     -3.716974      0.908530
  H      -3.270913     -4.110992      0.458741
  H      -1.351543     -5.606483      2.315340
  H      -2.090116     -6.241059      0.819260
  C      -5.155032      0.888299      2.115565
  C      -3.822371      0.185272      2.004036
  N      -3.914492     -1.151700      2.619382
  C      -2.715291     -1.970201      2.390722
  C      -1.616116     -1.583192      3.387709
  C      -0.239155     -2.219287      3.140527
  F      -0.250112     -3.633348      3.480614
  C      -8.372073     -0.971646      3.599112
  C      -8.473415     -2.478751      3.429324
  N      -7.150082     -3.087980      3.538827
  C      -7.164081     -4.541293      3.432490
  C      -7.865796     -5.297879      4.589383
  C      -7.311976     -4.944821      5.949106
  F      -7.707140     -5.911315      6.874169
  C       0.181673     -4.357517      8.395740
  C      -0.114860     -4.876228      6.990142
  N      -1.321483     -4.272516      6.404336
  C      -2.625238     -4.923238      6.459046
  C      -2.759804     -5.979502      7.563281
  C      -4.157072     -6.580961      7.583828
  F      -4.266803     -7.456762      8.691308
  H      -5.062471      1.908065      1.689755
  H      -5.487408      0.967623      3.184319
  H      -5.950052      0.338909      1.553145
  H      -3.038585      0.766623      2.531116
  H      -3.501002      0.128444      0.935565
  H      -4.721782     -1.656406      2.222924
  H      -2.323163     -1.759220      1.374086
  H      -1.965117     -1.827663      4.416982
  H      -1.467416     -0.475973      3.341545
  H       0.095319     -2.146086      2.072170
  H       0.520692     -1.748644      3.778992
  H      -7.733364     -0.522934      2.830990
  H      -7.950152     -0.718249      4.574594
  H      -9.357532     -0.513664      3.535260
  H      -8.874318     -2.723582      2.438816
  H      -9.189166     -2.886079      4.165452
  H      -6.731825     -2.799676      4.424311
  H      -7.740764     -4.768635      2.517554
  H      -8.944672     -5.093489      4.556061
  H      -7.749603     -6.380509      4.433772
  H      -6.219109     -4.933269      5.948724
  H      -7.669336     -3.984467      6.319862
  H       0.305669     -3.263405      8.372616
  H       1.108753     -4.810817      8.797231
  H      -0.642553     -4.594874      9.095753
  H       0.728947     -4.613768      6.326341
  H      -0.156870     -5.981229      7.002833
  H      -1.143564     -3.983520      5.443975
  H      -3.393850     -4.160368      6.669940
  H      -2.012514     -6.785335      7.469633
  H      -2.576432     -5.486419      8.531297
  H      -4.948322     -5.802677      7.694211
  H      -4.362296     -7.168149      6.665209
  N      -4.438280     -2.966804      4.830572
  N      -4.665767     -1.803942      5.367239
  H      -4.214403     -1.670228      6.280654
  H      -4.469830     -1.091742      4.646166
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.599127271927
  N      -3.043549     -3.412338      2.445738
  C      -2.551188     -4.172088      1.287723
  C      -2.261607     -5.603373      1.698810
  N      -3.376454     -6.114677      2.529973
  C      -4.551354     -6.529421      1.722919
  C      -5.801449     -6.392846      2.570939
  N      -5.805308     -5.073938      3.220979
  Mo     -4.063357     -4.368968      3.849391
  N      -3.010097     -5.438421      5.119740
  C      -2.228902     -6.584844      4.641397
  C      -2.937887     -7.195897      3.449681
  H      -2.137935     -7.351539      5.425983
  H      -1.202297     -6.272935      4.383806
  H      -3.837090     -7.717978      3.796390
  H      -2.304165     -7.921676      2.914804
  H      -6.684427     -6.492045      1.918713
  H      -5.868299     -7.211260      3.309916
  H      -4.624576     -5.849658      0.865252
  H      -4.418605     -7.556942      1.343851
  H      -1.617867     -3.728194      0.899915
  H      -3.288406     -4.132834      0.459623
  H      -1.355364     -5.613168      2.317960
  H      -2.100099     -6.257636      0.824983
  C      -5.145547      0.936518      2.129471
  C      -3.829046      0.177830      2.011274
  N      -3.914024     -1.151404      2.626964
  C      -2.719366     -1.980014      2.387418
  C      -1.633907     -1.578085      3.391675
  C      -0.283654     -2.147084      3.172032
  F      -0.236695     -3.503969      3.494304
  C      -8.398053     -0.956049      3.543418
  C      -8.479280     -2.470259      3.379194
  N      -7.150573     -3.085334      3.526706
  C      -7.163946     -4.543557      3.427663
  C      -7.876777     -5.289944      4.587630
  C      -7.337218     -4.940666      5.958688
  F      -7.764785     -5.900160      6.900249
  C       0.214153     -4.403242      8.392090
  C      -0.095555     -4.916376      6.986746
  N      -1.299231     -4.291344      6.407511
  C      -2.612574     -4.928329      6.466874
  C      -2.738737     -5.985915      7.560193
  C      -4.115762     -6.588061      7.606939
  F      -4.200799     -7.467588      8.685607
  H      -5.069723      1.933558      1.707895
  H      -5.450355      1.043328      3.165601
  H      -5.928119      0.423165      1.602010
  H      -3.045143      0.739666      2.519993
  H      -3.529054      0.095098      0.952420
  H      -4.713567     -1.645359      2.237394
  H      -2.336866     -1.772011      1.364162
  H      -1.962524     -1.816471      4.409717
  H      -1.516217     -0.504831      3.350796
  H       0.023695     -2.061356      2.126460
  H       0.446753     -1.663800      3.820114
  H      -7.736685     -0.515261      2.787281
  H      -8.007016     -0.697484      4.538954
  H      -9.389703     -0.492963      3.442729
  H      -8.855393     -2.721541      2.373810
  H      -9.209729     -2.872650      4.105356
  H      -6.753211     -2.792770      4.424828
  H      -7.735497     -4.772802      2.506520
  H      -8.953813     -5.074858      4.542800
  H      -7.763783     -6.373550      4.438095
  H      -6.236031     -4.945824      5.969481
  H      -7.693197     -3.965714      6.315403
  H       0.347479     -3.307986      8.371373
  H       1.142951     -4.867622      8.788646
  H      -0.611419     -4.637502      9.097208
  H       0.750831     -4.663665      6.319683
  H      -0.152768     -6.022653      6.995139
  H      -1.125415     -3.999600      5.451552
  H      -3.369277     -4.158867      6.687681
  H      -2.004587     -6.793386      7.451334
  H      -2.537716     -5.497020      8.516700
  H      -4.878573     -5.817481      7.741558
  H      -4.346654     -7.168685      6.711246
  N      -4.434990     -2.965704      4.839012
  N      -4.648192     -1.783465      5.341845
  H      -4.181667     -1.626958      6.258075
  H      -4.436192     -1.105565      4.589973
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661778-lT6K/orca E -5708.599056874275
  N      -3.041723     -3.412524      2.437744
  C      -2.548707     -4.173342      1.279634
  C      -2.255234     -5.605541      1.695402
  N      -3.369132     -6.120355      2.530669
  C      -4.541967     -6.539218      1.721320
  C      -5.794623     -6.399303      2.561526
  N      -5.800953     -5.077203      3.207634
  Mo     -4.060927     -4.368455      3.838249
  N      -3.007441     -5.429436      5.116307
  C      -2.218049     -6.576555      4.647260
  C      -2.926257     -7.198540      3.456909
  H      -2.123864     -7.340124      5.438949
  H      -1.191004     -6.259602      4.389945
  H      -3.825711     -7.723460      3.807762
  H      -2.289800     -7.924925      2.925872
  H      -6.672084     -6.499733      1.907069
  H      -5.865076     -7.214141      3.300815
  H      -4.613241     -5.862094      0.862771
  H      -4.406566     -7.567653      1.345440
  H      -1.617372     -3.731541      0.893424
  H      -3.283504     -4.133314      0.452641
  H      -1.347698     -5.610464      2.314676
  H      -2.091160     -6.261278      0.824024
  C      -5.160575      0.965052      2.173233
  C      -3.847227      0.194914      2.053570
  N      -3.926495     -1.144107      2.656824
  C      -2.727045     -1.978397      2.393823
  C      -1.608239     -1.608214      3.398837
  C      -0.253671     -2.251757      3.153463
  F      -0.269943     -3.638716      3.458629
  C      -8.369585     -1.008536      3.595690
  C      -8.461047     -2.506651      3.409866
  N      -7.140168     -3.103256      3.527503
  C      -7.159888     -4.550762      3.414010
  C      -7.883311     -5.284635      4.571990
  C      -7.348623     -4.923021      5.948837
  F      -7.789630     -5.870649      6.919293
  C       0.220212     -4.370667      8.390565
  C      -0.102193     -4.873886      6.986140
  N      -1.307794     -4.266254      6.419874
  C      -2.614634     -4.912879      6.466759
  C      -2.757093     -5.978095      7.562904
  C      -4.155350     -6.586136      7.566223
  F      -4.274583     -7.467338      8.660206
  H      -5.071225      1.971591      1.756195
  H      -5.460401      1.063759      3.210139
  H      -5.965531      0.459980      1.629310
  H      -3.052393      0.748325      2.566168
  H      -3.552632      0.122938      0.993819
  H      -4.737274     -1.633775      2.270664
  H      -2.349342     -1.760287      1.369226
  H      -1.951812     -1.850090      4.410953
  H      -1.443252     -0.512508      3.364901
  H       0.060210     -2.173420      2.110445
  H       0.526367     -1.795725      3.793919
  H      -7.722052     -0.549882      2.843944
  H      -7.964771     -0.760469      4.575375
  H      -9.356572     -0.561102      3.520503
  H      -8.846191     -2.743679      2.417487
  H      -9.186757     -2.925733      4.131559
  H      -6.734527     -2.825563      4.411571
  H      -7.729264     -4.774331      2.493163
  H      -8.959909     -5.058877      4.518058
  H      -7.778878     -6.372212      4.432119
  H      -6.240050     -4.935869      5.961141
  H      -7.711614     -3.924049      6.288015
  H       0.329217     -3.282018      8.399712
  H       1.144882     -4.809396      8.745444
  H      -0.557043     -4.624851      9.097947
  H       0.715049     -4.599530      6.318292
  H      -0.135158     -5.975423      6.974807
  H      -1.126798     -3.973821      5.459843
  H      -3.379355     -4.147586      6.680735
  H      -2.010492     -6.778110      7.463319
  H      -2.579608     -5.495866      8.540556
  H      -4.942889     -5.822148      7.681342
  H      -4.357397     -7.162599      6.644647
  N      -4.444247     -2.958086      4.820833
  N      -4.658475     -1.713542      5.279372
  H      -4.252690     -1.507009      6.184378
  H      -4.441174     -1.042541      4.459793
