78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.405277500689
  N      -2.664116     -3.918202      2.773829
  C      -2.195767     -4.670065      1.626386
  C      -2.286690     -6.135896      2.019272
  N      -3.541839     -6.319010      2.783798
  C      -4.637733     -6.677950      1.858328
  C      -5.943118     -6.503252      2.626397
  N      -5.703469     -5.362598      3.473489
  Mo     -4.106702     -4.449932      3.955179
  N      -3.095442     -5.499150      5.174675
  C      -2.586208     -6.848160      4.944662
  C      -3.354288     -7.412535      3.763808
  H      -2.723088     -7.487104      5.821644
  H      -1.504408     -6.778486      4.756261
  H      -4.326763     -7.761219      4.121740
  H      -2.824000     -8.251007      3.301415
  H      -6.783700     -6.353141      1.942101
  H      -6.188823     -7.376636      3.248837
  H      -4.624163     -5.980190      1.015528
  H      -4.514550     -7.701590      1.491274
  H      -1.170442     -4.401703      1.355300
  H      -2.842621     -4.439706      0.765436
  H      -1.434400     -6.388595      2.655609
  H      -2.272959     -6.786183      1.140058
  C      -2.182447     -2.613826      2.886378
  C      -0.831464     -2.370417      3.094928
  C      -0.342260     -1.065028      3.145481
  C       1.044059     -0.764496      3.553148
  O       1.672232      0.205660      3.179440
  C       1.602517     -1.711596      4.592273
  O       0.961184     -2.527748      5.206707
  Cl      3.289272     -1.445390      4.915143
  C      -1.192787      0.011950      2.843194
  C      -2.529757     -0.199411      2.624189
  C      -3.063139     -1.501707      2.700240
  C      -4.451280     -1.772669      2.628441
  O      -4.986458     -2.853055      2.924909
  F      -5.287812     -0.754938      2.347233
  C      -6.745660     -4.601530      3.977228
  C      -6.855185     -4.547119      5.370075
  C      -7.848961     -3.791062      5.997034
  C      -7.962593     -3.699340      7.464848
  O      -9.007126     -3.431333      8.037662
  C      -6.691772     -3.883998      8.243923
  O      -5.564423     -3.863537      7.790479
  Cl     -6.960680     -4.059004      9.944483
  C      -8.799888     -3.131514      5.202635
  C      -8.706553     -3.173781      3.829452
  C      -7.671079     -3.867156      3.184788
  C      -7.581106     -3.696253      1.738621
  O      -8.356470     -3.192526      0.996036
  F      -6.391053     -4.156571      1.213570
  C      -2.610438     -4.989100      6.394944
  C      -1.629115     -4.007868      6.364778
  C      -1.133377     -3.455159      7.545651
  C      -0.262466     -2.256682      7.522351
  O       0.653298     -2.041192      8.288210
  C      -0.729689     -1.220339      6.533385
  O      -1.726069     -1.282154      5.848952
  Cl      0.258070      0.215494      6.526929
  C      -1.536062     -3.976179      8.777835
  C      -2.504077     -4.956912      8.825296
  C      -3.084451     -5.443429      7.648946
  C      -4.254483     -6.308415      7.687039
  O      -4.925220     -6.684635      6.773765
  F      -4.616343     -6.669336      8.943614
  H      -0.158895     -3.206384      3.214351
  H      -0.777004      1.007053      2.825128
  H      -3.194802      0.627260      2.428611
  H      -6.223710     -5.214810      5.945514
  H      -9.593202     -2.586924      5.690122
  H      -9.421206     -2.647183      3.214926
  H      -1.219326     -3.688929      5.416039
  H      -1.107663     -3.577221      9.683606
  H      -2.845922     -5.334145      9.776565
  N      -5.157770     -3.627933      5.615442
  H      -5.246424     -4.284233      6.389891
  H      -6.107030     -3.342748      5.378932
  H      -4.703315     -2.800518      5.999128
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.466364444047
  N      -2.647434     -3.904464      2.748796
  C      -2.194479     -4.657049      1.592630
  C      -2.281672     -6.123669      1.982264
  N      -3.530985     -6.311195      2.759211
  C      -4.633465     -6.666468      1.837893
  C      -5.932054     -6.497197      2.612770
  N      -5.694470     -5.361023      3.469363
  Mo     -4.085425     -4.447261      3.947881
  N      -3.063241     -5.497235      5.167852
  C      -2.557282     -6.848644      4.922975
  C      -3.334948     -7.407964      3.740644
  H      -2.689724     -7.492864      5.798492
  H      -1.475294     -6.781059      4.726179
  H      -4.306208     -7.756676      4.103789
  H      -2.807543     -8.246354      3.270940
  H      -6.776878     -6.343814      1.933033
  H      -6.172126     -7.376649      3.230908
  H      -4.623876     -5.963709      0.998198
  H      -4.511474     -7.689583      1.464023
  H      -1.170286     -4.388947      1.311250
  H      -2.850368     -4.424803      0.737192
  H      -1.422491     -6.378410      2.609867
  H      -2.277496     -6.773171      1.100198
  C      -2.159108     -2.604470      2.855902
  C      -0.800303     -2.383156      3.036651
  C      -0.287136     -1.088438      3.084978
  C       1.118797     -0.827401      3.457867
  O       1.759658      0.138798      3.078983
  C       1.690933     -1.813117      4.459951
  O       1.051272     -2.636427      5.074610
  Cl      3.399042     -1.594193      4.732037
  C      -1.130597      0.007138      2.812628
  C      -2.479069     -0.183923      2.619343
  C      -3.030941     -1.481719      2.693310
  C      -4.424578     -1.743691      2.641512
  O      -4.966161     -2.828215      2.933855
  F      -5.257519     -0.716716      2.377433
  C      -6.744759     -4.612016      3.979501
  C      -6.876230     -4.584716      5.379698
  C      -7.894173     -3.854658      6.022369
  C      -8.120963     -3.784791      7.497555
  O      -9.230660     -3.501136      7.937064
  C      -7.007275     -4.020466      8.491596
  O      -5.809484     -4.062903      8.291184
  Cl     -7.611424     -4.194956     10.110519
  C      -8.825317     -3.176391      5.213093
  C      -8.709105     -3.186452      3.839568
  C      -7.666580     -3.866901      3.189501
  C      -7.577579     -3.664622      1.743990
  O      -8.363637     -3.144876      1.013761
  F      -6.389231     -4.111504      1.197077
  C      -2.578885     -4.965719      6.394291
  C      -1.600729     -3.971060      6.362101
  C      -1.111917     -3.404524      7.547454
  C      -0.256749     -2.191233      7.546349
  O       0.650150     -1.978151      8.329734
  C      -0.730108     -1.132656      6.573851
  O      -1.720778     -1.188434      5.881544
  Cl      0.240746      0.322122      6.616028
  C      -1.508298     -3.924048      8.782274
  C      -2.470290     -4.908730      8.835524
  C      -3.051660     -5.404844      7.662801
  C      -4.228313     -6.258335      7.738376
  O      -4.930172     -6.636178      6.845417
  F      -4.569085     -6.589909      9.013004
  H      -0.138529     -3.233382      3.134760
  H      -0.699340      0.998739      2.792701
  H      -3.137244      0.656152      2.443056
  H      -6.256213     -5.269907      5.943143
  H      -9.636630     -2.648756      5.695755
  H      -9.420273     -2.648607      3.226033
  H      -1.189049     -3.650342      5.411889
  H      -1.083542     -3.514092      9.688484
  H      -2.813904     -5.278815      9.791878
  N      -5.110893     -3.624471      5.621472
  H      -5.186646     -4.280848      6.392846
  H      -6.057584     -3.329852      5.400342
  H      -4.645386     -2.796320      6.004524
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.510071062814
  N      -2.635694     -3.897336      2.736818
  C      -2.195673     -4.661821      1.578623
  C      -2.287987     -6.126554      1.972225
  N      -3.537259     -6.312472      2.758129
  C      -4.647323     -6.666869      1.842120
  C      -5.941561     -6.495011      2.619058
  N      -5.710889     -5.354995      3.477594
  Mo     -4.078848     -4.440599      3.950967
  N      -3.046361     -5.496700      5.183581
  C      -2.549649     -6.851817      4.924864
  C      -3.336874     -7.407214      3.745759
  H      -2.681440     -7.499328      5.800987
  H      -1.466590     -6.792092      4.719531
  H      -4.309252     -7.751311      4.113153
  H      -2.814058     -8.249573      3.272560
  H      -6.787375     -6.341289      1.938230
  H      -6.180625     -7.376304      3.238133
  H      -4.638175     -5.964495      1.000644
  H      -4.526706     -7.692798      1.468250
  H      -1.169604     -4.399588      1.290253
  H      -2.855227     -4.431527      0.722743
  H      -1.426286     -6.382949      2.597895
  H      -2.291215     -6.781381      1.090940
  C      -2.143281     -2.595680      2.843934
  C      -0.780210     -2.384651      3.019597
  C      -0.252913     -1.094161      3.071985
  C       1.160061     -0.854178      3.439224
  O       1.811888      0.111773      3.060900
  C       1.730787     -1.858792      4.433180
  O       1.084759     -2.683384      5.046572
  Cl      3.452430     -1.663391      4.695704
  C      -1.089492      0.013673      2.809806
  C      -2.443037     -0.166598      2.623138
  C      -3.007299     -1.462479      2.692011
  C      -4.403887     -1.713161      2.648081
  O      -4.954947     -2.797174      2.940076
  F      -5.228826     -0.675824      2.390521
  C      -6.778372     -4.615741      3.977138
  C      -6.937490     -4.591077      5.378845
  C      -7.973841     -3.872589      6.007617
  C      -8.213222     -3.820055      7.478249
  O      -9.329809     -3.543316      7.920137
  C      -7.084448     -4.066301      8.455909
  O      -5.890267     -4.101132      8.221767
  Cl     -7.653728     -4.267210     10.095927
  C      -8.899539     -3.193429      5.189478
  C      -8.761905     -3.199738      3.817556
  C      -7.703626     -3.874591      3.177443
  C      -7.621245     -3.665477      1.728456
  O      -8.425143     -3.146823      1.006953
  F      -6.438384     -4.107540      1.158836
  C      -2.555258     -4.963535      6.411323
  C      -1.590214     -3.951265      6.373397
  C      -1.097077     -3.379508      7.557696
  C      -0.260361     -2.150775      7.558490
  O       0.652679     -1.937774      8.341971
  C      -0.752912     -1.077368      6.599123
  O      -1.747254     -1.133106      5.913282
  Cl      0.215805      0.390033      6.651474
  C      -1.470790     -3.911733      8.796894
  C      -2.417345     -4.915533      8.857292
  C      -3.008160     -5.419249      7.688105
  C      -4.167475     -6.302379      7.793154
  O      -4.887529     -6.707248      6.916846
  F      -4.459526     -6.647455      9.081559
  H      -0.125292     -3.244716      3.111840
  H      -0.648828      1.005618      2.793747
  H      -3.097239      0.683474      2.455935
  H      -6.329655     -5.279098      5.950188
  H      -9.724228     -2.671627      5.664166
  H      -9.471593     -2.664759      3.193243
  H      -1.191725     -3.616013      5.418290
  H      -1.040778     -3.496640      9.703385
  H      -2.743147     -5.296706      9.819400
  N      -5.072185     -3.566017      5.636317
  H      -5.142934     -4.207223      6.422156
  H      -6.011260     -3.254946      5.417763
  H      -4.588732     -2.733706      6.008385
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.539887443974
  N      -2.620488     -3.889957      2.721289
  C      -2.194283     -4.670905      1.565390
  C      -2.293033     -6.133064      1.966045
  N      -3.543493     -6.318232      2.759835
  C      -4.663036     -6.672885      1.851821
  C      -5.953084     -6.497036      2.632603
  N      -5.732871     -5.350383      3.491060
  Mo     -4.072021     -4.436175      3.950947
  N      -3.028936     -5.499957      5.202271
  C      -2.546827     -6.859107      4.930905
  C      -3.341229     -7.408519      3.756456
  H      -2.680954     -7.508905      5.807138
  H      -1.463109     -6.811691      4.717113
  H      -4.316729     -7.744337      4.125583
  H      -2.824569     -8.256570      3.282292
  H      -6.800524     -6.345055      1.951266
  H      -6.189104     -7.379522      3.253780
  H      -4.654108     -5.972932      1.007073
  H      -4.543598     -7.701899      1.480060
  H      -1.166431     -4.415585      1.270232
  H      -2.856006     -4.445767      0.707816
  H      -1.430687     -6.390484      2.592225
  H      -2.302686     -6.795088      1.087792
  C      -2.128987     -2.583341      2.830311
  C      -0.764245     -2.367579      3.013781
  C      -0.236425     -1.073996      3.071019
  C       1.173905     -0.829989      3.448489
  O       1.825138      0.139706      3.069186
  C       1.746541     -1.825279      4.458738
  O       1.101864     -2.645468      5.079575
  Cl      3.474999     -1.615902      4.732029
  C      -1.072472      0.035878      2.804981
  C      -2.425653     -0.147161      2.616089
  C      -2.990868     -1.444398      2.681523
  C      -4.388355     -1.687081      2.641559
  O      -4.946162     -2.766593      2.935648
  F      -5.205721     -0.642559      2.383426
  C      -6.814590     -4.621287      3.980931
  C      -6.994431     -4.593112      5.382575
  C      -8.045043     -3.886696      5.996551
  C      -8.302745     -3.850871      7.462577
  O      -9.426376     -3.579397      7.898669
  C      -7.173644     -4.112973      8.438402
  O      -5.980668     -4.144515      8.194870
  Cl     -7.738574     -4.334445     10.089472
  C      -8.968153     -3.208944      5.170203
  C      -8.812547     -3.215989      3.799859
  C      -7.741512     -3.888544      3.171880
  C      -7.659846     -3.684354      1.720887
  O      -8.473138     -3.170250      1.000575
  F      -6.478607     -4.128090      1.144802
  C      -2.531788     -4.969789      6.425274
  C      -1.564195     -3.961021      6.380276
  C      -1.061013     -3.388082      7.559644
  C      -0.209844     -2.169202      7.546331
  O       0.711248     -1.968349      8.327253
  C      -0.683045     -1.089878      6.573719
  O      -1.676513     -1.134931      5.890272
  Cl      0.335572      0.357022      6.599798
  C      -1.433038     -3.914637      8.804591
  C      -2.385385     -4.918380      8.871141
  C      -2.983133     -5.427027      7.703186
  C      -4.142749     -6.317365      7.817416
  O      -4.868580     -6.734520      6.947423
  F      -4.418577     -6.664332      9.113862
  H      -0.109630     -3.230054      3.110846
  H      -0.632628      1.031319      2.793991
  H      -3.081850      0.705546      2.451845
  H      -6.389238     -5.278519      5.966300
  H      -9.804495     -2.692637      5.636751
  H      -9.520192     -2.686170      3.164368
  H      -1.166747     -3.628690      5.421090
  H      -0.995852     -3.497921      9.710484
  H      -2.709002     -5.296994      9.837581
  N      -5.033719     -3.498465      5.645555
  H      -5.102897     -4.123166      6.451075
  H      -5.968773     -3.172599      5.428343
  H      -4.532485     -2.666203      5.999502
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.559212786693
  N      -2.600016     -3.883564      2.695419
  C      -2.195041     -4.677772      1.541060
  C      -2.297101     -6.135130      1.950268
  N      -3.542493     -6.317217      2.756283
  C      -4.674966     -6.670601      1.861590
  C      -5.958997     -6.490452      2.650687
  N      -5.747504     -5.337822      3.508473
  Mo     -4.054342     -4.428482      3.946641
  N      -2.999441     -5.496355      5.214755
  C      -2.526714     -6.855763      4.929360
  C      -3.331972     -7.400587      3.761318
  H      -2.661137     -7.509742      5.803768
  H      -1.443259     -6.817768      4.707317
  H      -4.308376     -7.729007      4.135801
  H      -2.823125     -8.253299      3.284616
  H      -6.809437     -6.340791      1.971449
  H      -6.189880     -7.373960      3.273692
  H      -4.668613     -5.973218      1.014038
  H      -4.558687     -7.701735      1.491401
  H      -1.166941     -4.431404      1.234838
  H      -2.861567     -4.456078      0.685318
  H      -1.432239     -6.393612      2.573546
  H      -2.317110     -6.804586      1.076674
  C      -2.102954     -2.583310      2.802395
  C      -0.733817     -2.385989      2.969973
  C      -0.185729     -1.103219      3.034006
  C       1.234717     -0.899503      3.390948
  O       1.903745      0.062705      3.022571
  C       1.798343     -1.942416      4.360794
  O       1.142813     -2.769583      4.960346
  Cl      3.545487     -1.791676      4.607175
  C      -1.008754      0.023936      2.797220
  C      -2.367672     -0.140786      2.624712
  C      -2.951168     -1.431545      2.676889
  C      -4.354552     -1.653172      2.649955
  O      -4.927395     -2.723658      2.937802
  F      -5.155425     -0.592148      2.403700
  C      -6.838378     -4.618139      3.993304
  C      -7.025538     -4.588310      5.392538
  C      -8.078754     -3.892554      6.000188
  C      -8.325714     -3.882380      7.464672
  O      -9.439151     -3.611618      7.925943
  C      -7.171673     -4.182719      8.401431
  O      -5.990750     -4.226675      8.112400
  Cl     -7.687171     -4.440485     10.073262
  C      -9.004770     -3.211218      5.178071
  C      -8.844556     -3.219057      3.807842
  C      -7.769294     -3.891903      3.182487
  C      -7.695045     -3.693665      1.729819
  O      -8.515242     -3.182526      1.014506
  F      -6.519962     -4.143098      1.145595
  C      -2.514026     -4.957494      6.434884
  C      -1.583958     -3.911237      6.406673
  C      -1.117507     -3.328499      7.597156
  C      -0.320625     -2.073107      7.609704
  O       0.581211     -1.850411      8.406379
  C      -0.832719     -0.987089      6.655492
  O      -1.818652     -1.053794      5.966855
  Cl      0.135215      0.503794      6.729497
  C      -1.477951     -3.882758      8.834410
  C      -2.392092     -4.923896      8.882389
  C      -2.961493     -5.442417      7.703509
  C      -4.089451     -6.378982      7.801482
  O      -4.795537     -6.816774      6.927218
  F      -4.351772     -6.751132      9.097064
  H      -0.091504     -3.260898      3.051805
  H      -0.555484      1.014620      2.794768
  H      -3.015073      0.724096      2.482428
  H      -6.418302     -5.270178      5.983543
  H      -9.844328     -2.698123      5.644992
  H      -9.552344     -2.691535      3.168716
  H      -1.191287     -3.548237      5.454529
  H      -1.067323     -3.455972      9.749469
  H      -2.711682     -5.322867      9.843128
  N      -4.979170     -3.428716      5.652215
  H      -5.046103     -4.037474      6.474280
  H      -5.914100     -3.089018      5.440240
  H      -4.459295     -2.600574      5.985833
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.573565046658
  N      -2.589235     -3.876625      2.684043
  C      -2.193858     -4.683189      1.535860
  C      -2.304082     -6.138358      1.949093
  N      -3.551286     -6.321399      2.756046
  C      -4.690644     -6.672004      1.868795
  C      -5.971989     -6.490935      2.660803
  N      -5.775376     -5.333498      3.519352
  Mo     -4.053888     -4.429551      3.942336
  N      -2.993129     -5.504731      5.227520
  C      -2.534543     -6.865037      4.930130
  C      -3.343515     -7.401507      3.765927
  H      -2.671568     -7.523669      5.801025
  H      -1.451542     -6.838454      4.701917
  H      -4.323705     -7.721671      4.138321
  H      -2.841225     -8.258435      3.288340
  H      -6.822021     -6.344922      1.979772
  H      -6.199189     -7.376373      3.283111
  H      -4.683180     -5.976284      1.019525
  H      -4.575212     -7.704156      1.499262
  H      -1.163656     -4.444793      1.227153
  H      -2.857845     -4.464377      0.676927
  H      -1.442793     -6.400057      2.576524
  H      -2.326014     -6.812198      1.078261
  C      -2.093991     -2.575512      2.792628
  C      -0.725343     -2.368736      2.983283
  C      -0.182780     -1.081239      3.052208
  C       1.229131     -0.855698      3.437035
  O       1.890974      0.107364      3.059925
  C       1.792250     -1.852940      4.458491
  O       1.144669     -2.657977      5.089356
  Cl      3.537314     -1.651015      4.733422
  C      -1.005808      0.041000      2.792668
  C      -2.361461     -0.131425      2.607478
  C      -2.941271     -1.422793      2.660600
  C      -4.347170     -1.637646      2.634371
  O      -4.927571     -2.698579      2.923854
  F      -5.137340     -0.570032      2.378260
  C      -6.879489     -4.625935      3.993112
  C      -7.080563     -4.593822      5.389777
  C      -8.143558     -3.907846      5.987092
  C      -8.409291     -3.908171      7.449719
  O      -9.527018     -3.637688      7.898001
  C      -7.268066     -4.219336      8.403634
  O      -6.083519     -4.264712      8.139411
  Cl     -7.816241     -4.480928     10.072445
  C      -9.066546     -3.229010      5.158473
  C      -8.892910     -3.238270      3.789763
  C      -7.809251     -3.908302      3.174146
  C      -7.732547     -3.716585      1.719921
  O      -8.553464     -3.209830      1.002659
  F      -6.557772     -4.168365      1.137879
  C      -2.499518     -4.969635      6.440343
  C      -1.558378     -3.936405      6.396287
  C      -1.064337     -3.356627      7.576102
  C      -0.229778     -2.126756      7.563827
  O       0.691317     -1.925160      8.342895
  C      -0.711246     -1.039558      6.590759
  O      -1.705792     -1.084594      5.916570
  Cl      0.337799      0.406100      6.603448
  C      -1.419814     -3.895367      8.821892
  C      -2.348046     -4.923724      8.886432
  C      -2.936458     -5.445974      7.717524
  C      -4.067096     -6.379534      7.843397
  O      -4.790223     -6.828218      6.992388
  F      -4.295981     -6.742452      9.150865
  H      -0.083019     -3.241928      3.082668
  H      -0.557988      1.034722      2.794733
  H      -3.011528      0.731286      2.459564
  H      -6.473487     -5.268538      5.989842
  H      -9.913364     -2.719953      5.617857
  H      -9.597302     -2.714922      3.142570
  H      -1.170990     -3.588434      5.436583
  H      -0.990069     -3.470638      9.729750
  H      -2.660720     -5.312831      9.854079
  N      -4.948524     -3.363674      5.647261
  H      -5.017716     -3.952472      6.484610
  H      -5.881933     -3.011398      5.436627
  H      -4.410352     -2.539396      5.958985
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.583596340104
  N      -2.570159     -3.873768      2.663375
  C      -2.189095     -4.690978      1.520096
  C      -2.302992     -6.142735      1.940671
  N      -3.547049     -6.323732      2.753434
  C      -4.698193     -6.670042      1.880035
  C      -5.973870     -6.485972      2.680414
  N      -5.786587     -5.323298      3.536329
  Mo     -4.035537     -4.431111      3.932504
  N      -2.974557     -5.508448      5.233432
  C      -2.523217     -6.866866      4.928587
  C      -3.337690     -7.398340      3.769263
  H      -2.662165     -7.530587      5.795484
  H      -1.440630     -6.848486      4.697210
  H      -4.320227     -7.710058      4.142621
  H      -2.844142     -8.260760      3.292175
  H      -6.825958     -6.346311      2.000590
  H      -6.195514     -7.372046      3.303831
  H      -4.692753     -5.977158      1.028373
  H      -4.587718     -7.703051      1.510944
  H      -1.158841     -4.461672      1.203180
  H      -2.854085     -4.475180      0.661179
  H      -1.443048     -6.405916      2.569359
  H      -2.328967     -6.822233      1.074364
  C      -2.071641     -2.575391      2.769211
  C      -0.701810     -2.367862      2.961633
  C      -0.159275     -1.081210      3.038789
  C       1.251872     -0.859763      3.426942
  O       1.916203      0.104766      3.061383
  C       1.809445     -1.875511      4.431771
  O       1.161148     -2.694479      5.040765
  Cl      3.561745     -1.689614      4.703728
  C      -0.979805      0.043876      2.790432
  C      -2.335225     -0.127964      2.606804
  C      -2.914851     -1.418688      2.647615
  C      -4.324709     -1.622100      2.625416
  O      -4.915726     -2.672615      2.910722
  F      -5.099914     -0.544035      2.363639
  C      -6.901267     -4.626698      4.003585
  C      -7.101028     -4.592318      5.397899
  C      -8.165301     -3.910762      5.994859
  C      -8.422497     -3.919750      7.458305
  O      -9.529625     -3.642159      7.922333
  C      -7.268453     -4.253484      8.393805
  O      -6.090425     -4.312065      8.113669
  Cl     -7.800525     -4.524101     10.071787
  C      -9.091750     -3.234323      5.169285
  C      -8.919400     -3.247829      3.800089
  C      -7.835051     -3.916648      3.184236
  C      -7.764106     -3.732438      1.728278
  O      -8.585399     -3.226751      1.012419
  F      -6.591223     -4.186444      1.146610
  C      -2.495438     -4.977548      6.447943
  C      -1.575770     -3.925510      6.414972
  C      -1.100654     -3.341243      7.598323
  C      -0.279582     -2.102529      7.587551
  O       0.634351     -1.887371      8.369316
  C      -0.770988     -1.024607      6.607782
  O      -1.767989     -1.079965      5.939279
  Cl      0.277887      0.425819      6.603861
  C      -1.455606     -3.889068      8.840111
  C      -2.366101     -4.934424      8.893984
  C      -2.934308     -5.465033      7.718874
  C      -4.049108     -6.421552      7.827998
  O      -4.759259     -6.874840      6.971661
  F      -4.280304     -6.795769      9.134188
  H      -0.061307     -3.242458      3.063597
  H      -0.532703      1.037407      2.804217
  H      -2.985843      0.736122      2.471960
  H      -6.482791     -5.254692      6.001846
  H      -9.937789     -2.724851      5.628966
  H      -9.624127     -2.726376      3.152110
  H      -1.190627     -3.566097      5.459000
  H      -1.041942     -3.458579      9.752316
  H      -2.681783     -5.328951      9.857943
  N      -4.888860     -3.292054      5.633450
  H      -4.960255     -3.860506      6.486518
  H      -5.821248     -2.928301      5.429498
  H      -4.328939     -2.474246      5.916792
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.590864628749
  N      -2.554372     -3.873862      2.648560
  C      -2.183150     -4.696847      1.507757
  C      -2.303107     -6.146929      1.929564
  N      -3.545433     -6.326661      2.744237
  C      -4.707422     -6.662427      1.881240
  C      -5.977454     -6.478400      2.690459
  N      -5.796922     -5.314694      3.548289
  Mo     -4.019329     -4.440644      3.920924
  N      -2.965491     -5.520710      5.232714
  C      -2.518155     -6.877171      4.919579
  C      -3.338015     -7.401282      3.761413
  H      -2.658062     -7.548773      5.780403
  H      -1.435565     -6.864075      4.686930
  H      -4.322868     -7.705372      4.134788
  H      -2.853971     -8.268289      3.282406
  H      -6.831333     -6.343478      2.011719
  H      -6.194540     -7.367530      3.311360
  H      -4.703139     -5.968125      1.030556
  H      -4.604226     -7.694644      1.506984
  H      -1.151899     -4.477114      1.185796
  H      -2.846602     -4.479234      0.648045
  H      -1.446120     -6.414733      2.560422
  H      -2.330570     -6.828186      1.064545
  C      -2.050439     -2.580202      2.751027
  C      -0.680799     -2.376482      2.952545
  C      -0.135391     -1.092138      3.035332
  C       1.274821     -0.872439      3.433126
  O       1.945454      0.084964      3.061202
  C       1.814723     -1.873690      4.460474
  O       1.155107     -2.669243      5.087826
  Cl      3.566688     -1.684408      4.752109
  C      -0.949790      0.035913      2.784528
  C      -2.306164     -0.132020      2.599370
  C      -2.888287     -1.420833      2.633822
  C      -4.303344     -1.613735      2.614448
  O      -4.907122     -2.654365      2.895668
  F      -5.062877     -0.526306      2.340358
  C      -6.921941     -4.629181      4.011815
  C      -7.116312     -4.597428      5.405059
  C      -8.178955     -3.918410      6.008200
  C      -8.422936     -3.932096      7.474118
  O      -9.519844     -3.647817      7.953845
  C      -7.255448     -4.277237      8.395498
  O      -6.081842     -4.338926      8.105068
  Cl     -7.774996     -4.550033     10.080763
  C      -9.110398     -3.243928      5.188080
  C      -8.943926     -3.258081      3.817342
  C      -7.860802     -3.922946      3.195634
  C      -7.798911     -3.739656      1.738253
  O      -8.623852     -3.234213      1.027067
  F      -6.630628     -4.196448      1.151543
  C      -2.500036     -4.988011      6.449896
  C      -1.601715     -3.916820      6.420853
  C      -1.138240     -3.325257      7.604434
  C      -0.326811     -2.079801      7.588529
  O       0.589518     -1.853623      8.363734
  C      -0.831202     -1.012578      6.602786
  O      -1.842221     -1.069865      5.954255
  Cl      0.228423      0.430698      6.557895
  C      -1.486041     -3.878543      8.845421
  C      -2.379318     -4.938641      8.896539
  C      -2.933887     -5.480208      7.720480
  C      -4.032730     -6.455359      7.825199
  O      -4.735035     -6.917610      6.968473
  F      -4.253645     -6.840357      9.131760
  H      -0.045182     -3.253630      3.063111
  H      -0.500471      1.028150      2.805948
  H      -2.954925      0.734197      2.470776
  H      -6.483752     -5.247209      6.007221
  H      -9.953783     -2.733176      5.651152
  H      -9.650878     -2.735566      3.172579
  H      -1.224375     -3.551177      5.464418
  H      -1.083241     -3.440598      9.758857
  H      -2.693956     -5.335125      9.860035
  N      -4.828099     -3.231667      5.613921
  H      -4.903098     -3.781946      6.478828
  H      -5.758753     -2.855170      5.418430
  H      -4.243255     -2.422868      5.869174
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.596250348231
  N      -2.538545     -3.875193      2.637439
  C      -2.172692     -4.702611      1.498043
  C      -2.298310     -6.152075      1.919877
  N      -3.539829     -6.330378      2.735280
  C      -4.711789     -6.653800      1.880952
  C      -5.976157     -6.470162      2.699137
  N      -5.799285     -5.306215      3.559052
  Mo     -3.999761     -4.453266      3.908589
  N      -2.959188     -5.534440      5.228569
  C      -2.512104     -6.888602      4.909883
  C      -3.335716     -7.406897      3.752182
  H      -2.651520     -7.567508      5.764972
  H      -1.429666     -6.877057      4.677048
  H      -4.322201     -7.704526      4.126151
  H      -2.860352     -8.278012      3.271793
  H      -6.832154     -6.340413      2.021912
  H      -6.189117     -7.362186      3.317609
  H      -4.708576     -5.956525      1.032517
  H      -4.617366     -7.684551      1.499527
  H      -1.140597     -4.491082      1.172254
  H      -2.834065     -4.482406      0.637394
  H      -1.444223     -6.423656      2.553145
  H      -2.325069     -6.834206      1.055329
  C      -2.029905     -2.583189      2.735301
  C      -0.661120     -2.380284      2.946706
  C      -0.117493     -1.096051      3.038368
  C       1.289963     -0.876433      3.450603
  O       1.965068      0.079264      3.082679
  C       1.815241     -1.878988      4.481712
  O       1.149391     -2.683709      5.090642
  Cl      3.570487     -1.711585      4.775263
  C      -0.929331      0.032986      2.787562
  C      -2.285428     -0.134316      2.595348
  C      -2.865765     -1.423506      2.620486
  C      -4.284553     -1.611027      2.597972
  O      -4.899253     -2.643067      2.875668
  F      -5.030638     -0.517453      2.308252
  C      -6.933627     -4.630900      4.021334
  C      -7.118677     -4.602224      5.414706
  C      -8.177420     -3.923625      6.026915
  C      -8.403081     -3.935962      7.495317
  O      -9.489524     -3.646775      7.992760
  C      -7.218140     -4.281697      8.400115
  O      -6.049080     -4.338107      8.094523
  Cl     -7.716972     -4.557269     10.093149
  C      -9.116736     -3.253931      5.213515
  C      -8.960228     -3.268681      3.840981
  C      -7.879275     -3.928193      3.210820
  C      -7.827805     -3.744095      1.752693
  O      -8.655796     -3.235246      1.047850
  F      -6.661313     -4.196539      1.160685
  C      -2.511928     -5.002697      6.451653
  C      -1.636855     -3.911972      6.428159
  C      -1.189756     -3.310897      7.612091
  C      -0.391388     -2.056777      7.589743
  O       0.520426     -1.811564      8.364367
  C      -0.908297     -1.008004      6.591869
  O      -1.931613     -1.075559      5.961315
  Cl      0.150634      0.432312      6.501750
  C      -1.533676     -3.868605      8.851970
  C      -2.407329     -4.945318      8.898849
  C      -2.943680     -5.500117      7.720873
  C      -4.027109     -6.492402      7.819896
  O      -4.724713     -6.958468      6.961364
  F      -4.246554     -6.882542      9.126011
  H      -0.027552     -3.257809      3.067660
  H      -0.480951      1.025285      2.820091
  H      -2.934569      0.732279      2.472654
  H      -6.467790     -5.237194      6.012445
  H      -9.956382     -2.741392      5.681581
  H      -9.671605     -2.745309      3.201707
  H      -1.266729     -3.540952      5.471295
  H      -1.145825     -3.421538      9.767426
  H      -2.723769     -5.343128      9.861225
  N      -4.762400     -3.174540      5.586954
  H      -4.841223     -3.706713      6.462975
  H      -5.690702     -2.786170      5.399057
  H      -4.152041     -2.376164      5.811952
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.600285447006
  N      -2.524725     -3.880776      2.627823
  C      -2.162962     -4.711440      1.488299
  C      -2.295786     -6.160807      1.908757
  N      -3.536681     -6.335807      2.724983
  C      -4.718339     -6.642884      1.877526
  C      -5.976334     -6.458220      2.705433
  N      -5.797198     -5.296027      3.568894
  Mo     -3.979106     -4.468453      3.896201
  N      -2.956116     -5.550448      5.220268
  C      -2.509165     -6.903513      4.897832
  C      -3.337401     -7.416172      3.740105
  H      -2.647220     -7.587980      5.748753
  H      -1.427015     -6.892203      4.664327
  H      -4.325231     -7.706534      4.115935
  H      -2.871606     -8.291508      3.258068
  H      -6.835168     -6.330764      2.031139
  H      -6.186902     -7.353023      3.320963
  H      -4.715071     -5.940061      1.033495
  H      -4.635693     -7.671190      1.486195
  H      -1.129928     -4.508096      1.159826
  H      -2.822097     -4.486523      0.627220
  H      -1.444141     -6.436806      2.543495
  H      -2.322376     -6.842660      1.043885
  C      -2.009614     -2.590512      2.718802
  C      -0.641308     -2.392901      2.936719
  C      -0.095562     -1.110154      3.033669
  C       1.311520     -0.893654      3.454403
  O       1.993879      0.053516      3.077566
  C       1.819884     -1.884213      4.502828
  O       1.138362     -2.658034      5.134415
  Cl      3.566553     -1.700534      4.834164
  C      -0.903194      0.020982      2.782438
  C      -2.260086     -0.141990      2.587272
  C      -2.842077     -1.430171      2.605300
  C      -4.264548     -1.611906      2.578043
  O      -4.890769     -2.635190      2.853391
  F      -4.997039     -0.513135      2.270535
  C      -6.937432     -4.628468      4.034017
  C      -7.109641     -4.604052      5.428320
  C      -8.161192     -3.924951      6.052741
  C      -8.364175     -3.935896      7.523524
  O      -9.439200     -3.642520      8.041196
  C      -7.161004     -4.283874      8.407642
  O      -5.997650     -4.333859      8.081809
  Cl     -7.632727     -4.570560     10.107018
  C      -9.109959     -3.258660      5.248789
  C      -8.967699     -3.273081      3.874162
  C      -7.891153     -3.928026      3.232281
  C      -7.853755     -3.743643      1.773481
  O      -8.689998     -3.238187      1.076154
  F      -6.697540     -4.206036      1.170528
  C      -2.527092     -5.018138      6.449550
  C      -1.677720     -3.906508      6.433659
  C      -1.254817     -3.293429      7.619650
  C      -0.478101     -2.025466      7.596864
  O       0.423209     -1.758564      8.377280
  C      -1.006187     -0.993244      6.589241
  O      -2.038906     -1.069607      5.971365
  Cl      0.045170      0.447219      6.467882
  C      -1.595967     -3.858162      8.857082
  C      -2.445352     -4.954377      8.896917
  C      -2.958963     -5.522170      7.715260
  C      -4.026505     -6.530781      7.803736
  O      -4.711128     -7.003025      6.937563
  F      -4.242084     -6.939214      9.104941
  H      -0.011896     -3.272171      3.065462
  H      -0.453018      1.012167      2.822190
  H      -2.907122      0.726579      2.469119
  H      -6.438913     -5.225035      6.018501
  H      -9.944334     -2.744217      5.724300
  H      -9.685459     -2.748490      3.243063
  H      -1.312898     -3.529151      5.477279
  H      -1.228449     -3.400938      9.775866
  H      -2.765455     -5.355232      9.856753
  N      -4.691794     -3.122823      5.556088
  H      -4.774253     -3.637419      6.442214
  H      -5.616175     -2.721138      5.374899
  H      -4.055080     -2.337390      5.750158
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.603210018923
  N      -2.515370     -3.883090      2.626458
  C      -2.150018     -4.716962      1.488139
  C      -2.288381     -6.167089      1.906694
  N      -3.531402     -6.341931      2.719824
  C      -4.718601     -6.635163      1.874775
  C      -5.972591     -6.451855      2.709119
  N      -5.793771     -5.289887      3.575210
  Mo     -3.963414     -4.483786      3.887333
  N      -2.959613     -5.564473      5.216212
  C      -2.509550     -6.916495      4.891388
  C      -3.338172     -7.426378      3.732603
  H      -2.644287     -7.604936      5.739394
  H      -1.427710     -6.901361      4.657183
  H      -4.327413     -7.711692      4.108419
  H      -2.878063     -8.304454      3.250123
  H      -6.833301     -6.328914      2.036600
  H      -6.180102     -7.348809      3.322901
  H      -4.714574     -5.925756      1.036058
  H      -4.644431     -7.660425      1.473206
  H      -1.115411     -4.518142      1.161582
  H      -2.804635     -4.489208      0.624432
  H      -1.440110     -6.444719      2.545393
  H      -2.310159     -6.848570      1.041275
  C      -1.999296     -2.590753      2.709457
  C      -0.633040     -2.391105      2.938826
  C      -0.092589     -1.106068      3.041660
  C       1.310274     -0.883239      3.477257
  O       1.991904      0.065072      3.101337
  C       1.810806     -1.865522      4.535800
  O       1.131407     -2.665487      5.136463
  Cl      3.563122     -1.711551      4.850251
  C      -0.901528      0.022313      2.785377
  C      -2.256653     -0.143743      2.578530
  C      -2.833807     -1.433877      2.589675
  C      -4.258217     -1.616987      2.549202
  O      -4.891618     -2.633624      2.823796
  F      -4.981145     -0.517896      2.217423
  C      -6.940446     -4.630712      4.041660
  C      -7.103271     -4.610185      5.436996
  C      -8.150928     -3.933742      6.070860
  C      -8.335501     -3.939094      7.543426
  O      -9.404379     -3.649375      8.075193
  C      -7.114736     -4.267694      8.413687
  O      -5.954737     -4.288737      8.073768
  Cl     -7.560815     -4.562519     10.118250
  C      -9.111054     -3.276073      5.273942
  C      -8.979285     -3.288604      3.898064
  C      -7.902433     -3.934078      3.247009
  C      -7.875980     -3.743093      1.788413
  O      -8.714336     -3.226239      1.101834
  F      -6.714764     -4.180339      1.177543
  C      -2.544191     -5.034261      6.451584
  C      -1.709033     -3.911567      6.440475
  C      -1.299180     -3.291494      7.627018
  C      -0.527649     -2.020474      7.602170
  O       0.363016     -1.742090      8.392044
  C      -1.041079     -1.003008      6.574697
  O      -2.078280     -1.076963      5.960485
  Cl      0.027885      0.417398      6.418695
  C      -1.641588     -3.858633      8.863221
  C      -2.476825     -4.965698      8.898781
  C      -2.976027     -5.542717      7.715148
  C      -4.035978     -6.557926      7.800160
  O      -4.724863     -7.022748      6.932409
  F      -4.254232     -6.968817      9.099790
  H      -0.003463     -3.268513      3.080164
  H      -0.455278      1.015087      2.832909
  H      -2.905320      0.723422      2.459120
  H      -6.412455     -5.214890      6.020281
  H      -9.943572     -2.763338      5.754955
  H      -9.703969     -2.765286      3.273647
  H      -1.349070     -3.532211      5.483197
  H      -1.286526     -3.395667      9.784141
  H      -2.801100     -5.367235      9.857135
  N      -4.633384     -3.072386      5.521272
  H      -4.720579     -3.567091      6.417880
  H      -5.552902     -2.659128      5.340820
  H      -3.972902     -2.299044      5.685292
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.605379521900
  N      -2.510282     -3.883274      2.624448
  C      -2.139096     -4.722048      1.489105
  C      -2.281680     -6.172442      1.908297
  N      -3.527347     -6.346629      2.717603
  C      -4.718126     -6.624760      1.871851
  C      -5.969572     -6.441827      2.710555
  N      -5.788776     -5.281356      3.580295
  Mo     -3.949933     -4.494868      3.880095
  N      -2.965272     -5.573406      5.213861
  C      -2.512858     -6.925558      4.888326
  C      -3.341259     -7.434281      3.728667
  H      -2.643639     -7.615275      5.735592
  H      -1.431610     -6.905964      4.652448
  H      -4.332144     -7.713895      4.104211
  H      -2.885882     -8.315199      3.247157
  H      -6.831963     -6.320546      2.039714
  H      -6.175740     -7.340448      3.322474
  H      -4.711072     -5.906727      1.040372
  H      -4.652601     -7.646012      1.458439
  H      -1.102760     -4.526429      1.166293
  H      -2.788728     -4.493577      0.621970
  H      -1.436504     -6.449291      2.551503
  H      -2.297830     -6.854780      1.043430
  C      -1.994962     -2.587971      2.695657
  C      -0.629422     -2.386352      2.927550
  C      -0.093216     -1.099490      3.032542
  C       1.309789     -0.871983      3.467996
  O       1.989297      0.074300      3.082804
  C       1.817244     -1.853315      4.522986
  O       1.138418     -2.643375      5.136915
  Cl      3.559661     -1.661071      4.866055
  C      -0.905864      0.026206      2.779197
  C      -2.260017     -0.142973      2.567242
  C      -2.832475     -1.434997      2.571234
  C      -4.258236     -1.620738      2.515466
  O      -4.896958     -2.631423      2.790292
  F      -4.972597     -0.522862      2.158169
  C      -6.938857     -4.629566      4.050883
  C      -7.091528     -4.610073      5.447282
  C      -8.135574     -3.936194      6.088856
  C      -8.302227     -3.932964      7.562912
  O      -9.366202     -3.649770      8.107488
  C      -7.065322     -4.240240      8.418916
  O      -5.910048     -4.233285      8.063245
  Cl     -7.484827     -4.563182     10.124068
  C      -9.108085     -3.289232      5.298176
  C      -8.988170     -3.304143      3.921104
  C      -7.911079     -3.942041      3.262555
  C      -7.898920     -3.757915      1.802667
  O      -8.753464     -3.262774      1.119888
  F      -6.757842     -4.226627      1.178550
  C      -2.562293     -5.048691      6.456542
  C      -1.731845     -3.921756      6.457785
  C      -1.338762     -3.300753      7.649676
  C      -0.562308     -2.032506      7.638865
  O       0.299910     -1.751631      8.460412
  C      -1.031398     -1.018314      6.590557
  O      -2.057121     -1.078504      5.953189
  Cl      0.056153      0.386828      6.455255
  C      -1.695912     -3.871741      8.880406
  C      -2.523656     -4.984259      8.903496
  C      -3.004570     -5.563583      7.713125
  C      -4.064346     -6.578778      7.784756
  O      -4.746352     -7.038444      6.908073
  F      -4.284355     -7.007808      9.077680
  H       0.001541     -3.261920      3.075087
  H      -0.463364      1.020482      2.831546
  H      -2.910483      0.722912      2.448638
  H      -6.380068     -5.197102      6.023939
  H      -9.939360     -2.778979      5.784127
  H      -9.721926     -2.787123      3.302115
  H      -1.366994     -3.540138      5.503435
  H      -1.356146     -3.408365      9.806864
  H      -2.860150     -5.387793      9.856867
  N      -4.579529     -3.018945      5.482555
  H      -4.671159     -3.490012      6.391045
  H      -5.493587     -2.595602      5.297769
  H      -3.898431     -2.257159      5.616313
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.606752095374
  N      -2.509889     -3.886898      2.626514
  C      -2.127896     -4.733253      1.497813
  C      -2.275652     -6.182913      1.920230
  N      -3.526736     -6.356226      2.721593
  C      -4.717352     -6.621514      1.870895
  C      -5.969224     -6.438028      2.709404
  N      -5.788536     -5.275412      3.578574
  Mo     -3.944393     -4.506460      3.876290
  N      -2.977939     -5.581521      5.217863
  C      -2.521863     -6.934115      4.893478
  C      -3.349159     -7.444943      3.733258
  H      -2.646926     -7.622295      5.742812
  H      -1.441439     -6.908855      4.654484
  H      -4.342194     -7.718848      4.107103
  H      -2.896123     -8.328785      3.255098
  H      -6.831783     -6.321313      2.038676
  H      -6.173897     -7.335673      3.323307
  H      -4.705060     -5.895215      1.046559
  H      -4.657499     -7.638918      1.447213
  H      -1.088309     -4.540592      1.184106
  H      -2.768721     -4.506506      0.623848
  H      -1.435440     -6.456469      2.571338
  H      -2.283103     -6.868040      1.057461
  C      -1.998097     -2.588806      2.685776
  C      -0.633712     -2.385942      2.920924
  C      -0.100249     -1.098336      3.028741
  C       1.304496     -0.867408      3.458995
  O       1.979260      0.078166      3.063623
  C       1.821121     -1.839293      4.518646
  O       1.148157     -2.624966      5.144569
  Cl      3.557047     -1.614539      4.872660
  C      -0.915663      0.025282      2.776552
  C      -2.268494     -0.146415      2.556510
  C      -2.837949     -1.439794      2.553633
  C      -4.264376     -1.628805      2.476672
  O      -4.907927     -2.634447      2.751819
  F      -4.969885     -0.533921      2.089581
  C      -6.939747     -4.627790      4.053055
  C      -7.087157     -4.613734      5.450134
  C      -8.130885     -3.947571      6.098329
  C      -8.285071     -3.943953      7.573140
  O      -9.347478     -3.676378      8.128396
  C      -7.034019     -4.229430      8.414786
  O      -5.883692     -4.173890      8.047944
  Cl     -7.426421     -4.590234     10.117726
  C      -9.114776     -3.309724      5.314355
  C      -9.000275     -3.318360      3.936785
  C      -7.919425     -3.943417      3.271263
  C      -7.912770     -3.744735      1.812821
  O      -8.759266     -3.217905      1.143699
  F      -6.750668     -4.152754      1.186136
  C      -2.578816     -5.057920      6.463278
  C      -1.752384     -3.927488      6.467771
  C      -1.363720     -3.305535      7.660877
  C      -0.584800     -2.038734      7.660587
  O       0.254984     -1.758478      8.507041
  C      -1.018114     -1.022431      6.601621
  O      -2.033096     -1.068311      5.944940
  Cl      0.088720      0.367907      6.482559
  C      -1.722359     -3.881806      8.889581
  C      -2.543325     -4.999053      8.908950
  C      -3.018931     -5.579992      7.716529
  C      -4.073122     -6.600693      7.784397
  O      -4.754322     -7.058592      6.905562
  F      -4.282421     -7.046392      9.073221
  H      -0.002266     -3.260251      3.071978
  H      -0.476041      1.020735      2.832462
  H      -2.919536      0.718654      2.435074
  H      -6.358407     -5.186517      6.020281
  H      -9.947793     -2.807133      5.805336
  H      -9.740256     -2.803984      3.323069
  H      -1.391325     -3.543346      5.512992
  H      -1.387780     -3.418271      9.817835
  H      -2.880322     -5.405880      9.860724
  N      -4.542762     -2.973458      5.445468
  H      -4.640770     -3.419698      6.365782
  H      -5.450474     -2.541527      5.249874
  H      -3.846176     -2.222238      5.554536
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.607910255580
  N      -2.510820     -3.883016      2.636552
  C      -2.113998     -4.735115      1.515251
  C      -2.268407     -6.184413      1.937960
  N      -3.527437     -6.358600      2.726521
  C      -4.714104     -6.607303      1.864848
  C      -5.970064     -6.424667      2.697715
  N      -5.790210     -5.264855      3.572029
  Mo     -3.943405     -4.511818      3.877872
  N      -2.995116     -5.587800      5.225986
  C      -2.535528     -6.940160      4.899074
  C      -3.361008     -7.450501      3.736528
  H      -2.654370     -7.628066      5.749251
  H      -1.456153     -6.908647      4.656302
  H      -4.356895     -7.719479      4.106088
  H      -2.908938     -8.335855      3.260511
  H      -6.830112     -6.306208      2.024159
  H      -6.177520     -7.323331      3.309045
  H      -4.691951     -5.868987      1.051403
  H      -4.658602     -7.618835      1.427054
  H      -1.069947     -4.544719      1.215828
  H      -2.742347     -4.508840      0.632422
  H      -1.435479     -6.455668      2.599191
  H      -2.264628     -6.870728      1.076202
  C      -2.004107     -2.582358      2.688261
  C      -0.641643     -2.377743      2.930952
  C      -0.111450     -1.089660      3.045365
  C       1.293112     -0.855458      3.475395
  O       1.961867      0.093602      3.078928
  C       1.818080     -1.821469      4.537420
  O       1.162838     -2.644462      5.133388
  Cl      3.563934     -1.616711      4.852288
  C      -0.928679      0.032072      2.791906
  C      -2.278789     -0.142497      2.557258
  C      -2.845502     -1.437065      2.546537
  C      -4.271766     -1.629314      2.444513
  O      -4.920142     -2.630440      2.718117
  F      -4.967148     -0.537726      2.027177
  C      -6.941420     -4.621805      4.051507
  C      -7.087653     -4.612118      5.448634
  C      -8.132648     -3.952097      6.099386
  C      -8.280260     -3.946791      7.574911
  O      -9.343034     -3.693596      8.135647
  C      -7.019423     -4.206294      8.408249
  O      -5.874028     -4.100260      8.037514
  Cl     -7.391455     -4.611877     10.104478
  C      -9.124173     -3.321999      5.318825
  C      -9.013026     -3.329152      3.941024
  C      -7.928627     -3.945449      3.272907
  C      -7.930565     -3.752092      1.813378
  O      -8.793037     -3.252022      1.144235
  F      -6.794856     -4.209002      1.173681
  C      -2.592248     -5.066627      6.471955
  C      -1.767410     -3.935308      6.472380
  C      -1.367982     -3.315399      7.662795
  C      -0.585758     -2.051236      7.665460
  O       0.243212     -1.773368      8.524883
  C      -0.991608     -1.035949      6.597562
  O      -2.001190     -1.069571      5.931967
  Cl      0.138208      0.335821      6.474409
  C      -1.716515     -3.897441      8.892642
  C      -2.535089     -5.015972      8.915769
  C      -3.019887     -5.595647      7.725508
  C      -4.068736     -6.620999      7.799192
  O      -4.766147     -7.068175      6.927609
  F      -4.267786     -7.068248      9.089072
  H      -0.010178     -3.250810      3.086035
  H      -0.492467      1.028620      2.853897
  H      -2.929968      0.721584      2.430376
  H      -6.346313     -5.172943      6.015089
  H      -9.959751     -2.826386      5.812283
  H      -9.759067     -2.821706      3.329150
  H      -1.419100     -3.548116      5.514245
  H      -1.375511     -3.435662      9.819256
  H      -2.863129     -5.426279      9.869053
  N      -4.517265     -2.932480      5.416720
  H      -4.625076     -3.355136      6.347092
  H      -5.417203     -2.491565      5.205797
  H      -3.808069     -2.191930      5.507639
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.608774629458
  N      -2.506899     -3.883233      2.644647
  C      -2.096823     -4.742988      1.532510
  C      -2.260111     -6.190722      1.957376
  N      -3.527620     -6.362343      2.732693
  C      -4.709223     -6.595460      1.859785
  C      -5.969675     -6.411359      2.685647
  N      -5.789519     -5.252536      3.561675
  Mo     -3.940382     -4.515164      3.881425
  N      -3.009582     -5.596500      5.236140
  C      -2.550146     -6.949326      4.906824
  C      -3.374699     -7.456287      3.742060
  H      -2.667333     -7.637412      5.756403
  H      -1.471336     -6.916025      4.662317
  H      -4.374288     -7.718076      4.106836
  H      -2.925234     -8.344360      3.268708
  H      -6.826589     -6.290914      2.008719
  H      -6.180689     -7.309474      3.296635
  H      -4.676029     -5.846804      1.056170
  H      -4.657389     -7.601967      1.410278
  H      -1.047785     -4.556944      1.248205
  H      -2.711327     -4.517466      0.639967
  H      -1.435069     -6.460449      2.628865
  H      -2.246906     -6.879500      1.097608
  C      -2.003181     -2.579993      2.688601
  C      -0.640231     -2.372988      2.929732
  C      -0.110576     -1.084268      3.038856
  C       1.296247     -0.848393      3.459499
  O       1.963595      0.096816      3.051993
  C       1.836099     -1.822697      4.506763
  O       1.189595     -2.649747      5.106039
  Cl      3.576681     -1.587280      4.831849
  C      -0.929361      0.035966      2.784265
  C      -2.278192     -0.141134      2.545515
  C      -2.844226     -1.436097      2.537220
  C      -4.269965     -1.628518      2.418676
  O      -4.923365     -2.624727      2.693726
  F      -4.955444     -0.539848      1.976160
  C      -6.937598     -4.612016      4.051094
  C      -7.080535     -4.610965      5.448940
  C      -8.125269     -3.957836      6.106502
  C      -8.264015     -3.956445      7.583364
  O      -9.325595     -3.715872      8.151683
  C      -6.992753     -4.193251      8.406726
  O      -5.853561     -4.041677      8.032538
  Cl     -7.342065     -4.672540     10.087963
  C      -9.123284     -3.329361      5.333141
  C      -9.016569     -3.328836      3.954944
  C      -7.931702     -3.936685      3.279872
  C      -7.941531     -3.736456      1.821002
  O      -8.802830     -3.222195      1.161028
  F      -6.811748     -4.193625      1.171961
  C      -2.607263     -5.078484      6.483506
  C      -1.792045     -3.941031      6.483816
  C      -1.394012     -3.319566      7.673375
  C      -0.626024     -2.047856      7.678842
  O       0.177529     -1.750699      8.556997
  C      -1.011667     -1.052561      6.587540
  O      -2.003446     -1.105454      5.897128
  Cl      0.099066      0.338163      6.484192
  C      -1.735969     -3.907118      8.903230
  C      -2.545245     -5.032145      8.926548
  C      -3.028687     -5.614176      7.736163
  C      -4.066567     -6.650658      7.810404
  O      -4.757136     -7.109793      6.939390
  F      -4.253134     -7.105235      9.099968
  H      -0.008027     -3.245081      3.088829
  H      -0.494790      1.033355      2.844658
  H      -2.929401      0.722108      2.412483
  H      -6.331599     -5.167841      6.009386
  H      -9.959630     -2.840913      5.832520
  H      -9.767301     -2.822500      3.347832
  H      -1.453203     -3.547653      5.524919
  H      -1.397284     -3.442979      9.829533
  H      -2.867120     -5.447021      9.880100
  N      -4.495672     -2.907161      5.400668
  H      -4.613248     -3.311667      6.337795
  H      -5.387755     -2.457901      5.175113
  H      -3.777002     -2.174485      5.481436
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.609315919464
  N      -2.510061     -3.876284      2.653179
  C      -2.080354     -4.744222      1.554001
  C      -2.245646     -6.189527      1.985307
  N      -3.522438     -6.362462      2.743994
  C      -4.693909     -6.585415      1.854816
  C      -5.962878     -6.404399      2.667881
  N      -5.789121     -5.244755      3.543905
  Mo     -3.943597     -4.513974      3.888243
  N      -3.029248     -5.596810      5.254408
  C      -2.567827     -6.950488      4.926570
  C      -3.384189     -7.456099      3.755281
  H      -2.688141     -7.638167      5.775295
  H      -1.488143     -6.915076      4.686804
  H      -4.388564     -7.712598      4.110638
  H      -2.932841     -8.346552      3.288048
  H      -6.814597     -6.285767      1.984509
  H      -6.175571     -7.301879      3.279325
  H      -4.649273     -5.826152      1.061683
  H      -4.639273     -7.586607      1.394078
  H      -1.026456     -4.558394      1.288007
  H      -2.679035     -4.524498      0.649436
  H      -1.428704     -6.451425      2.669379
  H      -2.217727     -6.883066      1.129557
  C      -2.014097     -2.569246      2.683801
  C      -0.649116     -2.356187      2.912508
  C      -0.121104     -1.066006      3.007117
  C       1.292601     -0.825231      3.399999
  O       1.948119      0.121960      2.978146
  C       1.856368     -1.795601      4.438479
  O       1.225706     -2.625401      5.050012
  Cl      3.592197     -1.520538      4.762034
  C      -0.946670      0.050641      2.758203
  C      -2.295935     -0.132596      2.527508
  C      -2.858395     -1.429191      2.524242
  C      -4.283221     -1.625791      2.390026
  O      -4.938964     -2.619228      2.666840
  F      -4.961401     -0.543731      1.919255
  C      -6.935579     -4.611531      4.045200
  C      -7.077016     -4.621259      5.443881
  C      -8.126072     -3.981537      6.107561
  C      -8.258143     -3.989905      7.585551
  O      -9.321034     -3.773579      8.161076
  C      -6.979005     -4.212226      8.399640
  O      -5.849697     -3.979908      8.037565
  Cl     -7.309496     -4.736771     10.070613
  C      -9.132120     -3.357623      5.341497
  C      -9.027941     -3.346527      3.963100
  C      -7.939470     -3.940248      3.281397
  C      -7.955547     -3.727132      1.823880
  O      -8.816554     -3.198876      1.174239
  F      -6.829447     -4.177887      1.164924
  C      -2.632303     -5.077555      6.504202
  C      -1.805838     -3.948024      6.512513
  C      -1.406402     -3.334266      7.706776
  C      -0.606310     -2.082857      7.731272
  O       0.176029     -1.805283      8.636118
  C      -0.914874     -1.084059      6.620520
  O      -1.878905     -1.103959      5.890155
  Cl      0.270368      0.247738      6.528147
  C      -1.766180     -3.921469      8.932551
  C      -2.589356     -5.035588      8.947844
  C      -3.069008     -5.611510      7.752659
  C      -4.111317     -6.643824      7.816551
  O      -4.790981     -7.107004      6.938518
  F      -4.317343     -7.090346      9.106722
  H      -0.012670     -3.225792      3.071065
  H      -0.515330      1.049941      2.810781
  H      -2.950076      0.727957      2.390213
  H      -6.321701     -5.174561      5.999938
  H      -9.972002     -2.881423      5.846992
  H      -9.784261     -2.842924      3.360448
  H      -1.452554     -3.559629      5.557295
  H      -1.425071     -3.465085      9.861936
  H      -2.920503     -5.450240      9.898493
  N      -4.491965     -2.886241      5.387819
  H      -4.621937     -3.271533      6.330833
  H      -5.375607     -2.431676      5.141726
  H      -3.767943     -2.157341      5.462790
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.609852325908
  N      -2.510739     -3.882774      2.655983
  C      -2.067331     -4.760231      1.569594
  C      -2.243848     -6.202197      2.007014
  N      -3.529466     -6.369185      2.751104
  C      -4.693296     -6.576890      1.848070
  C      -5.968673     -6.389856      2.648946
  N      -5.792721     -5.229032      3.521851
  Mo     -3.946823     -4.516431      3.891919
  N      -3.053383     -5.607969      5.267289
  C      -2.595842     -6.963232      4.939228
  C      -3.409220     -7.463054      3.763891
  H      -2.720296     -7.650996      5.786738
  H      -1.515828     -6.930540      4.701637
  H      -4.418428     -7.709593      4.112299
  H      -2.961701     -8.358127      3.301711
  H      -6.814739     -6.268316      1.959524
  H      -6.188394     -7.284371      3.262190
  H      -4.633902     -5.809108      1.064091
  H      -4.641849     -7.573736      1.378032
  H      -1.007808     -4.581447      1.322036
  H      -2.648413     -4.541593      0.653580
  H      -1.435924     -6.461607      2.702301
  H      -2.206712     -6.900446      1.155365
  C      -2.012556     -2.575917      2.679227
  C      -0.646418     -2.365598      2.909567
  C      -0.114932     -1.076959      3.007331
  C       1.300777     -0.836240      3.394291
  O       1.948949      0.116383      2.974636
  C       1.869799     -1.792283      4.444891
  O       1.249560     -2.627050      5.058077
  Cl      3.603646     -1.497963      4.766928
  C      -0.937540      0.041516      2.757103
  C      -2.285574     -0.139019      2.520392
  C      -2.852112     -1.433499      2.514212
  C      -4.276498     -1.623742      2.359352
  O      -4.942260     -2.609189      2.636068
  F      -4.938067     -0.542594      1.862285
  C      -6.931724     -4.597206      4.039804
  C      -7.066122     -4.615704      5.439107
  C      -8.114223     -3.983513      6.111104
  C      -8.235015     -4.005743      7.589482
  O      -9.291222     -3.796524      8.178766
  C      -6.947043     -4.238105      8.384936
  O      -5.825294     -3.981771      8.016303
  Cl     -7.250103     -4.860956     10.026532
  C      -9.125915     -3.356646      5.356188
  C      -9.028484     -3.335812      3.977461
  C      -7.943083     -3.923526      3.286512
  C      -7.965558     -3.696262      1.830922
  O      -8.822824     -3.148348      1.192912
  F      -6.849635     -4.153795      1.160675
  C      -2.648778     -5.084573      6.512058
  C      -1.833800     -3.947912      6.507959
  C      -1.425784     -3.325649      7.694991
  C      -0.635806     -2.067836      7.711798
  O       0.140457     -1.779215      8.619667
  C      -0.966202     -1.064401      6.612859
  O      -1.949780     -1.071273      5.908348
  Cl      0.178039      0.308158      6.557953
  C      -1.763148     -3.917225      8.926177
  C      -2.576207     -5.038195      8.954090
  C      -3.067047     -5.620580      7.766011
  C      -4.090689     -6.669975      7.841869
  O      -4.761298     -7.158611      6.970308
  F      -4.288124     -7.104505      9.138225
  H      -0.012902     -3.236742      3.069064
  H      -0.504718      1.039958      2.811893
  H      -2.936717      0.722938      2.378120
  H      -6.307544     -5.171636      5.989892
  H      -9.964254     -2.887317      5.870517
  H      -9.788020     -2.829346      3.381410
  H      -1.495091     -3.561228      5.547412
  H      -1.412514     -3.456396      9.849684
  H      -2.888722     -5.455412      9.909763
  N      -4.476450     -2.867716      5.372093
  H      -4.622903     -3.231315      6.321287
  H      -5.347499     -2.401295      5.103943
  H      -3.742360     -2.148234      5.440665
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.610064738518
  N      -2.512810     -3.878226      2.667267
  C      -2.054410     -4.759147      1.590265
  C      -2.237277     -6.199559      2.029064
  N      -3.530538     -6.365149      2.758228
  C      -4.685345     -6.563369      1.841399
  C      -5.968259     -6.374358      2.628596
  N      -5.794883     -5.213653      3.500341
  Mo     -3.952049     -4.512766      3.901276
  N      -3.076905     -5.615104      5.282831
  C      -2.619142     -6.969139      4.951787
  C      -3.425091     -7.461647      3.769165
  H      -2.750279     -7.661012      5.794795
  H      -1.537708     -6.937093      4.721237
  H      -4.438356     -7.703736      4.108482
  H      -2.978090     -8.358242      3.309382
  H      -6.807197     -6.250092      1.931042
  H      -6.195361     -7.267873      3.240447
  H      -4.613877     -5.789763      1.064133
  H      -4.632757     -7.556822      1.364745
  H      -0.990654     -4.583377      1.359608
  H      -2.619760     -4.540514      0.664711
  H      -1.437614     -6.457098      2.734354
  H      -2.189760     -6.899789      1.179523
  C      -2.012638     -2.572724      2.690812
  C      -0.646948     -2.366201      2.927532
  C      -0.112384     -1.080029      3.032292
  C       1.302479     -0.843591      3.424999
  O       1.954518      0.107992      3.010203
  C       1.881879     -1.829700      4.442574
  O       1.271329     -2.687806      5.031652
  Cl      3.619403     -1.542313      4.754978
  C      -0.929759      0.041602      2.779115
  C      -2.276004     -0.135192      2.530673
  C      -2.846806     -1.427698      2.520939
  C      -4.270868     -1.611204      2.348609
  O      -4.946108     -2.589806      2.622629
  F      -4.917489     -0.529121      1.833382
  C      -6.930582     -4.588820      4.031952
  C      -7.059898     -4.616065      5.430867
  C      -8.110120     -3.992752      6.108773
  C      -8.226581     -4.027965      7.586946
  O      -9.277187     -3.813718      8.183185
  C      -6.932856     -4.251283      8.375260
  O      -5.816696     -3.978042      8.002676
  Cl     -7.217379     -4.932273      9.996383
  C      -9.125630     -3.363952      5.361857
  C      -9.031777     -3.333257      3.983149
  C      -7.947397     -3.914079      3.286184
  C      -7.972755     -3.676515      1.832093
  O      -8.824578     -3.111858      1.201864
  F      -6.868538     -4.148892      1.154031
  C      -2.662292     -5.088039      6.522002
  C      -1.861297     -3.942381      6.503655
  C      -1.440430     -3.313201      7.681880
  C      -0.678488     -2.039305      7.679489
  O       0.107789     -1.726492      8.570855
  C      -1.047912     -1.056070      6.575879
  O      -2.019237     -1.113943      5.856607
  Cl      0.113071      0.297668      6.425840
  C      -1.745762     -3.909927      8.919334
  C      -2.544143     -5.040635      8.962278
  C      -3.052930     -5.627765      7.783820
  C      -4.060931     -6.689391      7.877361
  O      -4.730630     -7.197594      7.016474
  F      -4.240169     -7.116769      9.179155
  H      -0.017205     -3.239099      3.089954
  H      -0.494746      1.038601      2.839246
  H      -2.923785      0.728314      2.383874
  H      -6.301220     -5.176351      5.978128
  H      -9.963873     -2.901693      5.882441
  H      -9.793644     -2.824993      3.391924
  H      -1.548113     -3.550246      5.536194
  H      -1.384492     -3.443034      9.835423
  H      -2.833837     -5.460559      9.923650
  N      -4.473834     -2.856532      5.370196
  H      -4.639045     -3.206276      6.321784
  H      -5.333112     -2.379211      5.082302
  H      -3.732909     -2.144612      5.439484
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.610354697724
  N      -2.522004     -3.863733      2.678823
  C      -2.045172     -4.746135      1.611040
  C      -2.223578     -6.186104      2.052266
  N      -3.523281     -6.356916      2.766705
  C      -4.667270     -6.557569      1.836951
  C      -5.958949     -6.373260      2.609976
  N      -5.797757     -5.210034      3.479428
  Mo     -3.962563     -4.506767      3.910502
  N      -3.099109     -5.613553      5.300197
  C      -2.636558     -6.965551      4.968853
  C      -3.427763     -7.454837      3.776234
  H      -2.777171     -7.661951      5.806644
  H      -1.552387     -6.931705      4.751334
  H      -4.444618     -7.698695      4.103502
  H      -2.975254     -8.350483      3.319788
  H      -6.790645     -6.252756      1.902893
  H      -6.189225     -7.266737      3.220745
  H      -4.589622     -5.782458      1.061671
  H      -4.606118     -7.549933      1.359047
  H      -0.979388     -4.565527      1.393494
  H      -2.599171     -4.533209      0.677421
  H      -1.430334     -6.436548      2.767391
  H      -2.161966     -6.888755      1.205457
  C      -2.024984     -2.556922      2.701400
  C      -0.658755     -2.346846      2.934983
  C      -0.125164     -1.059718      3.030702
  C       1.292266     -0.817261      3.411998
  O       1.937648      0.134654      2.987872
  C       1.901167     -1.825220      4.391065
  O       1.312729     -2.707658      4.965617
  Cl      3.645843     -1.536927      4.665648
  C      -0.945282      0.060028      2.776988
  C      -2.291454     -0.120112      2.530401
  C      -2.860063     -1.413699      2.525230
  C      -4.283688     -1.597837      2.343897
  O      -4.962194     -2.573943      2.616229
  F      -4.923692     -0.518210      1.814597
  C      -6.937906     -4.599853      4.017812
  C      -7.065663     -4.633500      5.416052
  C      -8.122623     -4.022236      6.096046
  C      -8.237480     -4.058883      7.574465
  O      -9.289958     -3.855503      8.171169
  C      -6.938270     -4.241396      8.365529
  O      -5.835747     -3.899978      8.009177
  Cl     -7.211338     -4.894497      9.999897
  C      -9.144432     -3.400988      5.351838
  C      -9.050328     -3.362561      3.973312
  C      -7.960537     -3.930155      3.274657
  C      -7.986406     -3.684733      1.821505
  O      -8.836410     -3.112123      1.195786
  F      -6.888857     -4.164391      1.138336
  C      -2.680256     -5.086585      6.538496
  C      -1.858920     -3.954915      6.519036
  C      -1.416338     -3.338570      7.696407
  C      -0.625826     -2.082754      7.691553
  O       0.174062     -1.787237      8.576965
  C      -0.948209     -1.111461      6.564262
  O      -1.925640     -1.136482      5.851638
  Cl      0.212722      0.247993      6.461243
  C      -1.726255     -3.931894      8.934193
  C      -2.545538     -5.046938      8.979041
  C      -3.072467     -5.621904      7.802819
  C      -4.100924     -6.662014      7.902321
  O      -4.786005     -7.157148      7.045943
  F      -4.289626     -7.077689      9.206917
  H      -0.027104     -3.218010      3.099468
  H      -0.511663      1.057940      2.832341
  H      -2.941008      0.741456      2.379847
  H      -6.305787     -5.192924      5.962089
  H      -9.986294     -2.947939      5.874809
  H      -9.816077     -2.857966      3.383863
  H      -1.543778     -3.566959      5.549893
  H      -1.349117     -3.474807      9.848912
  H      -2.838228     -5.462718      9.941353
  N      -4.492843     -2.849780      5.370354
  H      -4.675105     -3.191658      6.321980
  H      -5.344288     -2.368374      5.065386
  H      -3.750675     -2.139305      5.443813
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.610585923671
  N      -2.524985     -3.861582      2.676126
  C      -2.042854     -4.749366      1.614554
  C      -2.218346     -6.187568      2.062556
  N      -3.519482     -6.355840      2.773498
  C      -4.660654     -6.560567      1.841219
  C      -5.954499     -6.371630      2.609825
  N      -5.794548     -5.203100      3.472181
  Mo     -3.961938     -4.502830      3.913061
  N      -3.106292     -5.609762      5.307335
  C      -2.644234     -6.962934      4.981414
  C      -3.428170     -7.452445      3.784130
  H      -2.794683     -7.658647      5.818421
  H      -1.557837     -6.932102      4.774370
  H      -4.446823     -7.696158      4.106317
  H      -2.974286     -8.349058      3.330992
  H      -6.783657     -6.254798      1.899046
  H      -6.188101     -7.261600      3.224532
  H      -4.580846     -5.790359      1.061240
  H      -4.598568     -7.555603      1.368933
  H      -0.977164     -4.567181      1.397847
  H      -2.595368     -4.542836      0.678648
  H      -1.426370     -6.432795      2.781068
  H      -2.152835     -6.894451      1.219487
  C      -2.025783     -2.554352      2.689270
  C      -0.656426     -2.344345      2.907925
  C      -0.117879     -1.057087      2.975355
  C       1.305938     -0.808560      3.330134
  O       1.935814      0.148944      2.895445
  C       1.916815     -1.766951      4.356663
  O       1.332551     -2.629882      4.963831
  Cl      3.660324     -1.461207      4.619383
  C      -0.939150      0.060804      2.717515
  C      -2.288750     -0.119095      2.490948
  C      -2.859687     -1.411584      2.505294
  C      -4.284856     -1.593059      2.330604
  O      -4.966511     -2.564377      2.610672
  F      -4.921745     -0.515103      1.793293
  C      -6.934873     -4.597997      4.016819
  C      -7.053703     -4.632729      5.415706
  C      -8.109080     -4.024005      6.101722
  C      -8.214333     -4.054599      7.580668
  O      -9.267380     -3.873062      8.183910
  C      -6.913186     -4.247480      8.367053
  O      -5.808855     -3.917484      8.005052
  Cl     -7.177991     -4.947943      9.982427
  C      -9.137096     -3.406495      5.362930
  C      -9.049708     -3.364745      3.983983
  C      -7.961047     -3.926973      3.279351
  C      -7.990350     -3.671198      1.827785
  O      -8.842574     -3.094423      1.208646
  F      -6.897235     -4.149678      1.136800
  C      -2.698583     -5.087429      6.551516
  C      -1.871116     -3.959785      6.548503
  C      -1.436027     -3.355015      7.735003
  C      -0.628601     -2.110052      7.747799
  O       0.156349     -1.827268      8.650771
  C      -0.927889     -1.123981      6.627757
  O      -1.890040     -1.136720      5.893637
  Cl      0.250282      0.221522      6.551496
  C      -1.763778     -3.954085      8.965226
  C      -2.589757     -5.064703      8.993648
  C      -3.105176     -5.630262      7.808086
  C      -4.136564     -6.668752      7.889137
  O      -4.812699     -7.156670      7.020920
  F      -4.343181     -7.091912      9.188480
  H      -0.024328     -3.214741      3.075329
  H      -0.502374      1.058305      2.753060
  H      -2.937946      0.741891      2.335188
  H      -6.290219     -5.191269      5.957175
  H      -9.977145     -2.955416      5.890634
  H      -9.819173     -2.859939      3.399420
  H      -1.541523     -3.570094      5.585076
  H      -1.391478     -3.507245      9.887137
  H      -2.893872     -5.486651      9.949915
  N      -4.489022     -2.840257      5.363867
  H      -4.679429     -3.175467      6.316301
  H      -5.336231     -2.356477      5.051474
  H      -3.743852     -2.131982      5.434976
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.610720728155
  N      -2.530876     -3.865698      2.676934
  C      -2.045578     -4.753766      1.616769
  C      -2.222433     -6.192193      2.064318
  N      -3.525215     -6.359377      2.772108
  C      -4.664318     -6.563175      1.836932
  C      -5.960166     -6.368427      2.600530
  N      -5.799127     -5.199382      3.461525
  Mo     -3.966722     -4.507617      3.913351
  N      -3.118669     -5.618146      5.308132
  C      -2.657130     -6.971353      4.982397
  C      -3.437773     -7.458003      3.781352
  H      -2.812940     -7.668318      5.817622
  H      -1.569696     -6.942428      4.780794
  H      -4.457542     -7.701557      4.100284
  H      -2.984344     -8.354656      3.327909
  H      -6.785606     -6.249163      1.885590
  H      -6.200940     -7.256869      3.214641
  H      -4.579893     -5.796529      1.053958
  H      -4.603792     -7.559894      1.368003
  H      -0.979672     -4.571585      1.401799
  H      -2.596158     -4.547242      0.679734
  H      -1.432271     -6.438036      2.784738
  H      -2.154942     -6.899175      1.221525
  C      -2.025195     -2.561027      2.696732
  C      -0.656366     -2.358672      2.924207
  C      -0.113674     -1.074382      3.007048
  C       1.309021     -0.833522      3.371376
  O       1.937519      0.136681      2.964066
  C       1.913051     -1.806565      4.387868
  O       1.322788     -2.673584      4.983013
  Cl      3.645607     -1.480675      4.694444
  C      -0.929374      0.049029      2.756267
  C      -2.278439     -0.123353      2.520385
  C      -2.854164     -1.413780      2.519134
  C      -4.280188     -1.587108      2.337689
  O      -4.968784     -2.554545      2.612336
  F      -4.908920     -0.501638      1.804796
  C      -6.939785     -4.597172      4.009483
  C      -7.054643     -4.634351      5.407703
  C      -8.107027     -4.023907      6.096632
  C      -8.208920     -4.056876      7.574805
  O      -9.258156     -3.868397      8.182668
  C      -6.908876     -4.278065      8.355470
  O      -5.801998     -3.955274      7.994673
  Cl     -7.188118     -4.920304      9.991821
  C      -9.134471     -3.401430      5.361506
  C      -9.049903     -3.356571      3.982465
  C      -7.963947     -3.920351      3.275130
  C      -7.990078     -3.656687      1.825032
  O      -8.837346     -3.070162      1.208461
  F      -6.898882     -4.137810      1.133085
  C      -2.694814     -5.088913      6.543525
  C      -1.882491     -3.950631      6.521736
  C      -1.439123     -3.331387      7.697541
  C      -0.643246     -2.078077      7.689158
  O       0.153880     -1.784930      8.577930
  C      -0.989369     -1.085907      6.586938
  O      -1.972266     -1.103188      5.880103
  Cl      0.180571      0.263089      6.473580
  C      -1.738367     -3.929025      8.935705
  C      -2.549180     -5.050589      8.982767
  C      -3.075626     -5.629357      7.808492
  C      -4.090381     -6.681986      7.909252
  O      -4.773090     -7.181206      7.052518
  F      -4.265554     -7.110252      9.211291
  H      -0.028845     -3.232728      3.089889
  H      -0.488709      1.044288      2.803169
  H      -2.923608      0.741505      2.370207
  H      -6.291457     -5.196204      5.947028
  H      -9.972086     -2.948973      5.891792
  H      -9.818486     -2.847217      3.400812
  H      -1.573446     -3.563825      5.550978
  H      -1.356633     -3.473529      9.849454
  H      -2.831904     -5.472151      9.945724
  N      -4.487953     -2.844196      5.362933
  H      -4.689251     -3.178307      6.313717
  H      -5.329199     -2.353017      5.045674
  H      -3.736963     -2.142530      5.436362
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.610811942258
  N      -2.542192     -3.858304      2.682832
  C      -2.045844     -4.746089      1.627406
  C      -2.216993     -6.184701      2.076714
  N      -3.523011     -6.356392      2.776664
  C      -4.655361     -6.564254      1.833886
  C      -5.956978     -6.368253      2.587073
  N      -5.802429     -5.198457      3.447662
  Mo     -3.975538     -4.507147      3.918385
  N      -3.134035     -5.618716      5.316828
  C      -2.668425     -6.971054      4.992211
  C      -3.439089     -7.456874      3.784358
  H      -2.831460     -7.670097      5.824366
  H      -1.579245     -6.941309      4.800640
  H      -4.460283     -7.704504      4.095781
  H      -2.980820     -8.351552      3.331841
  H      -6.776158     -6.248438      1.864600
  H      -6.204620     -7.256208      3.199136
  H      -4.565851     -5.801507      1.047690
  H      -4.590649     -7.562783      1.369349
  H      -0.980302     -4.557968      1.416607
  H      -2.593312     -4.544742      0.687404
  H      -1.429896     -6.425649      2.802280
  H      -2.140792     -6.892810      1.235595
  C      -2.035806     -2.553982      2.706952
  C      -0.668347     -2.353100      2.942624
  C      -0.125924     -1.069529      3.034275
  C       1.294672     -0.828750      3.407351
  O       1.927961      0.138067      2.999302
  C       1.912816     -1.833630      4.383901
  O       1.330254     -2.716901      4.962281
  Cl      3.650174     -1.518464      4.674054
  C      -0.939747      0.055258      2.783240
  C      -2.287597     -0.115604      2.538508
  C      -2.863780     -1.405914      2.529842
  C      -4.290282     -1.576243      2.343645
  O      -4.982617     -2.541320      2.615707
  F      -4.914453     -0.487034      1.811472
  C      -6.947430     -4.605755      3.998041
  C      -7.060683     -4.645044      5.396058
  C      -8.114770     -4.037155      6.085717
  C      -8.219880     -4.069976      7.563448
  O      -9.267885     -3.863257      8.167830
  C      -6.918104     -4.258639      8.350391
  O      -5.808354     -3.970016      7.969277
  Cl     -7.185622     -4.911548      9.984120
  C      -9.143107     -3.415919      5.350752
  C      -9.058835     -3.368556      3.971688
  C      -7.971470     -3.929098      3.264317
  C      -7.993776     -3.661915      1.814924
  O      -8.834050     -3.064243      1.199406
  F      -6.900585     -4.141587      1.125274
  C      -2.699593     -5.084837      6.547084
  C      -1.884573     -3.948534      6.514140
  C      -1.425832     -3.327588      7.683518
  C      -0.615639     -2.082915      7.661852
  O       0.207524     -1.805029      8.531535
  C      -0.962636     -1.085879      6.563300
  O      -1.963475     -1.077920      5.881851
  Cl      0.240779      0.228738      6.413539
  C      -1.713194     -3.921326      8.926157
  C      -2.528291     -5.039294      8.984656
  C      -3.069044     -5.619697      7.817815
  C      -4.085644     -6.668716      7.933245
  O      -4.782834     -7.164367      7.086083
  F      -4.243860     -7.096957      9.237258
  H      -0.042196     -3.227665      3.110360
  H      -0.498553      1.049968      2.835975
  H      -2.931788      0.750004      2.389020
  H      -6.297525     -5.207713      5.935257
  H      -9.982084     -2.966333      5.881337
  H      -9.828474     -2.859851      3.390912
  H      -1.583352     -3.567816      5.538770
  H      -1.318470     -3.466485      9.834685
  H      -2.801924     -5.457723      9.951598
  N      -4.501135     -2.846985      5.365668
  H      -4.716415     -3.180248      6.313780
  H      -5.336195     -2.350729      5.039650
  H      -3.747736     -2.148770      5.444764
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.610996777812
  N      -2.541720     -3.853898      2.678881
  C      -2.043299     -4.742559      1.625409
  C      -2.209395     -6.180368      2.078095
  N      -3.515446     -6.352887      2.776985
  C      -4.646143     -6.563962      1.832708
  C      -5.949366     -6.364962      2.582982
  N      -5.795397     -5.194166      3.442205
  Mo     -3.971120     -4.503185      3.919671
  N      -3.130716     -5.618133      5.317990
  C      -2.665286     -6.970552      4.993659
  C      -3.431647     -7.454311      3.783008
  H      -2.834765     -7.670671      5.823602
  H      -1.575029     -6.942939      4.808373
  H      -4.453337     -7.704533      4.091081
  H      -2.971130     -8.347473      3.329826
  H      -6.766565     -6.243706      1.858299
  H      -6.200462     -7.251983      3.195002
  H      -4.554955     -5.805272      1.042829
  H      -4.580603     -7.564623      1.372937
  H      -0.978888     -4.550839      1.412546
  H      -2.592916     -4.545655      0.685733
  H      -1.422064     -6.417910      2.804628
  H      -2.131176     -6.890065      1.238472
  C      -2.033978     -2.549400      2.701202
  C      -0.664872     -2.348489      2.929351
  C      -0.118668     -1.064859      3.002866
  C       1.304208     -0.820020      3.365540
  O       1.940592      0.131759      2.928085
  C       1.928142     -1.807614      4.356678
  O       1.349393     -2.678957      4.956144
  Cl      3.679403     -1.522927      4.588681
  C      -0.931131      0.058672      2.741872
  C      -2.280969     -0.111708      2.509348
  C      -2.860341     -1.400627      2.519150
  C      -4.288537     -1.567138      2.344584
  O      -4.982141     -2.529171      2.623449
  F      -4.912813     -0.477435      1.813029
  C      -6.939937     -4.605799      3.999140
  C      -7.045201     -4.647519      5.398594
  C      -8.096929     -4.041188      6.094128
  C      -8.196877     -4.073614      7.572214
  O      -9.245439     -3.876182      8.179319
  C      -6.891476     -4.250020      8.355642
  O      -5.786092     -3.942558      7.975422
  Cl     -7.152675     -4.870076     10.003012
  C      -9.129570     -3.420898      5.364052
  C      -9.051720     -3.370364      3.984577
  C      -7.966796     -3.927809      3.271178
  C      -7.994620     -3.657831      1.822525
  O      -8.837972     -3.060305      1.211107
  F      -6.907387     -4.142348      1.126769
  C      -2.707921     -5.092494      6.555474
  C      -1.890484     -3.958184      6.537761
  C      -1.445250     -3.343985      7.715186
  C      -0.648048     -2.091868      7.704683
  O       0.160460     -1.802768      8.584054
  C      -0.988466     -1.106846      6.593907
  O      -1.966482     -1.132384      5.880976
  Cl      0.180311      0.241631      6.478415
  C      -1.748437     -3.941441      8.951922
  C      -2.564527     -5.059508      8.995357
  C      -3.093065     -5.632939      7.819542
  C      -4.119047     -6.674955      7.919805
  O      -4.813971     -7.159050      7.064188
  F      -4.291956     -7.109043      9.219836
  H      -0.039064     -3.222444      3.099802
  H      -0.487133      1.052778      2.780022
  H      -2.924167      0.753662      2.354452
  H      -6.280805     -5.212233      5.933415
  H      -9.966828     -2.973414      5.899099
  H      -9.824912     -2.861659      3.408553
  H      -1.579932     -3.570608      5.567352
  H      -1.367468     -3.488832      9.867371
  H      -2.852391     -5.480487      9.957039
  N      -4.496647     -2.849517      5.370852
  H      -4.715547     -3.184368      6.317900
  H      -5.330505     -2.351785      5.043617
  H      -3.744563     -2.150512      5.454353
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.611075563149
  N      -2.548530     -3.850116      2.676899
  C      -2.043874     -4.742188      1.628577
  C      -2.206160     -6.178775      2.086526
  N      -3.514452     -6.352464      2.780887
  C      -4.641867     -6.564566      1.832906
  C      -5.947454     -6.363239      2.578300
  N      -5.796042     -5.190139      3.435125
  Mo     -3.973089     -4.502732      3.920337
  N      -3.137189     -5.615765      5.322572
  C      -2.672942     -6.969822      5.001513
  C      -3.434771     -7.453536      3.787484
  H      -2.848177     -7.668725      5.831392
  H      -1.581781     -6.944583      4.821644
  H      -4.458106     -7.703319      4.090837
  H      -2.972910     -8.347027      3.336298
  H      -6.761837     -6.243141      1.850368
  H      -6.201473     -7.248777      3.191349
  H      -4.546995     -5.808413      1.041045
  H      -4.575540     -7.566534      1.376073
  H      -0.979765     -4.547169      1.417355
  H      -2.592004     -4.551537      0.686745
  H      -1.420963     -6.410799      2.817225
  H      -2.122181     -6.891604      1.250025
  C      -2.039002     -2.546526      2.699188
  C      -0.668887     -2.349940      2.924003
  C      -0.118843     -1.068578      2.998569
  C       1.306970     -0.831135      3.353030
  O       1.933882      0.139309      2.943793
  C       1.925772     -1.819011      4.346768
  O       1.344701     -2.696811      4.934833
  Cl      3.668154     -1.512574      4.615207
  C      -0.929793      0.058221      2.747172
  C      -2.280690     -0.108192      2.516778
  C      -2.863052     -1.395867      2.520760
  C      -4.292326     -1.557893      2.345147
  O      -4.989501     -2.517247      2.622200
  F      -4.911318     -0.465314      1.812111
  C      -6.942360     -4.606410      3.994555
  C      -7.043962     -4.651890      5.393907
  C      -8.094596     -4.048925      6.093688
  C      -8.190465     -4.084712      7.571908
  O      -9.243465     -3.922739      8.182355
  C      -6.884026     -4.271818      8.350202
  O      -5.780223     -3.951892      7.974989
  Cl     -7.140132     -4.922643      9.986439
  C      -9.131147     -3.430517      5.367436
  C      -9.056541     -3.375553      3.987936
  C      -7.971322     -3.927517      3.270455
  C      -8.001730     -3.649987      1.823192
  O      -8.849445     -3.054254      1.215969
  F      -6.915839     -4.129885      1.122289
  C      -2.711247     -5.086685      6.558167
  C      -1.888697     -3.955556      6.538015
  C      -1.443768     -3.338787      7.714318
  C      -0.638823     -2.091703      7.701850
  O       0.160013     -1.799451      8.589096
  C      -0.951036     -1.119263      6.571954
  O      -1.917848     -1.145558      5.843807
  Cl      0.223046      0.225134      6.468416
  C      -1.754904     -3.928470      8.952715
  C      -2.574262     -5.043984      8.998273
  C      -3.100159     -5.621368      7.823266
  C      -4.129677     -6.660013      7.925436
  O      -4.825293     -7.144008      7.070277
  F      -4.302684     -7.092314      9.225958
  H      -0.044728     -3.226068      3.090977
  H      -0.483120      1.051084      2.787796
  H      -2.922044      0.759405      2.366572
  H      -6.276404     -5.215293      5.925250
  H      -9.968335     -2.986531      5.905571
  H      -9.832197     -2.866534      3.415415
  H      -1.575939     -3.571482      5.566615
  H      -1.376047     -3.473064      9.867700
  H      -2.866907     -5.459797      9.960827
  N      -4.495572     -2.842991      5.366229
  H      -4.721734     -3.174807      6.312758
  H      -5.325865     -2.342628      5.033644
  H      -3.741148     -2.146320      5.450250
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.611197604065
  N      -2.557719     -3.848918      2.674313
  C      -2.047821     -4.743312      1.630059
  C      -2.205053     -6.179079      2.092731
  N      -3.514760     -6.354648      2.783954
  C      -4.639188     -6.569502      1.832839
  C      -5.947247     -6.364852      2.572945
  N      -5.797557     -5.190299      3.428222
  Mo     -3.977262     -4.504713      3.920829
  N      -3.142408     -5.615960      5.324752
  C      -2.678730     -6.971094      5.006466
  C      -3.436828     -7.455657      3.790463
  H      -2.858285     -7.668398      5.836863
  H      -1.586986     -6.947635      4.830658
  H      -4.460906     -7.706837      4.090356
  H      -2.972601     -8.348439      3.340389
  H      -6.758482     -6.243942      1.841546
  H      -6.205693     -7.248910      3.186228
  H      -4.540930     -5.817301      1.037723
  H      -4.571999     -7.573521      1.380748
  H      -0.984716     -4.543939      1.418570
  H      -2.596481     -4.558936      0.687350
  H      -1.421002     -6.405919      2.826349
  H      -2.116351     -6.894364      1.258821
  C      -2.046813     -2.545232      2.697583
  C      -0.676524     -2.349412      2.923757
  C      -0.125866     -1.068203      2.999922
  C       1.299016     -0.830350      3.357614
  O       1.925886      0.141042      2.951060
  C       1.917447     -1.818166      4.351753
  O       1.334787     -2.692110      4.943533
  Cl      3.657493     -1.506491      4.627159
  C      -0.935927      0.059023      2.748436
  C      -2.286535     -0.106570      2.516918
  C      -2.869792     -1.393679      2.519485
  C      -4.299615     -1.552724      2.345291
  O      -4.998570     -2.509709      2.623521
  F      -4.916426     -0.457604      1.813963
  C      -6.945375     -4.608481      3.987047
  C      -7.047078     -4.652213      5.385963
  C      -8.096918     -4.046598      6.084644
  C      -8.196563     -4.080915      7.562783
  O      -9.251702     -3.915695      8.168977
  C      -6.890730     -4.248222      8.344843
  O      -5.787184     -3.931471      7.965252
  Cl     -7.146174     -4.862420      9.995033
  C      -9.132501     -3.428140      5.356985
  C      -9.057863     -3.375370      3.977651
  C      -7.972874     -3.929611      3.261758
  C      -8.001193     -3.654784      1.814181
  O      -8.846879     -3.058378      1.204951
  F      -6.913383     -4.134798      1.116362
  C      -2.711000     -5.086831      6.558670
  C      -1.886409     -3.957607      6.535232
  C      -1.429193     -3.346315      7.709858
  C      -0.616461     -2.104165      7.695494
  O       0.196455     -1.825607      8.574183
  C      -0.954681     -1.108133      6.593649
  O      -1.944344     -1.112299      5.896545
  Cl      0.232406      0.222426      6.471807
  C      -1.729455     -3.940825      8.948598
  C      -2.550962     -5.054675      8.997236
  C      -3.088625     -5.626128      7.824718
  C      -4.114792     -6.667749      7.932094
  O      -4.824632     -7.141269      7.083134
  F      -4.268653     -7.111929      9.230709
  H      -0.052957     -3.225755      3.091906
  H      -0.488737      1.051555      2.790116
  H      -2.927143      0.761568      2.367068
  H      -6.280510     -5.216126      5.918321
  H      -9.969660     -2.982925      5.894090
  H      -9.833014     -2.866568      3.404351
  H      -1.579270     -3.573098      5.562681
  H      -1.340256     -3.491105      9.861995
  H      -2.833928     -5.475277      9.960564
  N      -4.498974     -2.846122      5.366927
  H      -4.733995     -3.179722      6.310860
  H      -5.324922     -2.341187      5.030195
  H      -3.742098     -2.153005      5.456915
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.611309689307
  N      -2.567885     -3.844366      2.671019
  C      -2.050003     -4.741692      1.632511
  C      -2.200565     -6.176245      2.101270
  N      -3.512285     -6.355272      2.787813
  C      -4.632762     -6.571237      1.831689
  C      -5.944196     -6.362042      2.564667
  N      -5.795985     -5.186243      3.418926
  Mo     -3.978811     -4.505900      3.922257
  N      -3.146504     -5.615526      5.328299
  C      -2.683600     -6.972304      5.013056
  C      -3.436650     -7.456987      3.793582
  H      -2.869027     -7.668014      5.843444
  H      -1.591058     -6.951175      4.842868
  H      -4.461724     -7.710227      4.088419
  H      -2.969060     -8.348532      3.344540
  H      -6.751291     -6.239226      1.828933
  H      -6.208523     -7.244411      3.177771
  H      -4.529039     -5.822677      1.033947
  H      -4.565334     -7.577147      1.383917
  H      -0.988041     -4.536645      1.421796
  H      -2.598392     -4.565398      0.688196
  H      -1.418355     -6.395895      2.839060
  H      -2.104825     -6.894593      1.270747
  C      -2.054340     -2.541387      2.696892
  C      -0.683860     -2.349354      2.925975
  C      -0.129680     -1.069816      3.005572
  C       1.294933     -0.835699      3.367061
  O       1.932067      0.122438      2.945415
  C       1.914623     -1.832282      4.352059
  O       1.329756     -2.700756      4.949681
  Cl      3.664040     -1.549853      4.595056
  C      -0.935993      0.059649      2.752671
  C      -2.286715     -0.102216      2.519334
  C      -2.874097     -1.387401      2.520228
  C      -4.305277     -1.540012      2.346928
  O      -5.008717     -2.492579      2.626320
  F      -4.916365     -0.440429      1.816414
  C      -6.944619     -4.608385      3.981402
  C      -7.042378     -4.655905      5.380617
  C      -8.090113     -4.051786      6.083394
  C      -8.189849     -4.094847      7.561320
  O      -9.245202     -3.930861      8.167805
  C      -6.883075     -4.262087      8.339049
  O      -5.778250     -3.960159      7.950064
  Cl     -7.133255     -4.860531      9.995632
  C      -9.126482     -3.430105      5.359456
  C      -9.055635     -3.374016      3.980003
  C      -7.972983     -3.927714      3.260105
  C      -8.003294     -3.649811      1.813295
  O      -8.850210     -3.052937      1.206356
  F      -6.914555     -4.125348      1.113882
  C      -2.712926     -5.085371      6.561217
  C      -1.889629     -3.955723      6.535050
  C      -1.434940     -3.339922      7.708204
  C      -0.623505     -2.096783      7.690993
  O       0.192241     -1.818012      8.566966
  C      -0.962276     -1.101500      6.587990
  O      -1.955601     -1.103367      5.896081
  Cl      0.231387      0.221132      6.454969
  C      -1.735440     -3.931414      8.948365
  C      -2.555530     -5.046398      8.999415
  C      -3.091228     -5.621752      7.827815
  C      -4.115208     -6.666009      7.936923
  O      -4.822267     -7.143974      7.088150
  F      -4.253938     -7.122522      9.232696
  H      -0.062779     -3.227323      3.094016
  H      -0.486078      1.050852      2.795753
  H      -2.924450      0.767959      2.369384
  H      -6.273751     -5.220531      5.909927
  H      -9.962559     -2.986489      5.899552
  H      -9.832005     -2.863230      3.410196
  H      -1.581879     -3.574178      5.561722
  H      -1.348396     -3.478581      9.861092
  H      -2.838500     -5.465089      9.963533
  N      -4.495934     -2.845947      5.367824
  H      -4.741356     -3.179615      6.309178
  H      -5.316284     -2.335761      5.025393
  H      -3.736395     -2.156834      5.464399
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.611606214163
  N      -2.587103     -3.835311      2.659840
  C      -2.058469     -4.735877      1.628110
  C      -2.193773     -6.168888      2.106233
  N      -3.506193     -6.357209      2.789517
  C      -4.622675     -6.576302      1.828045
  C      -5.938044     -6.360750      2.552233
  N      -5.792020     -5.182351      3.404668
  Mo     -3.979206     -4.509644      3.923466
  N      -3.145913     -5.617441      5.331143
  C      -2.682326     -6.975859      5.017106
  C      -3.428958     -7.460806      3.793209
  H      -2.873829     -7.670517      5.846762
  H      -1.588974     -6.956450      4.853067
  H      -4.454381     -7.720153      4.081769
  H      -2.954505     -8.348566      3.343686
  H      -6.740078     -6.235223      1.811253
  H      -6.209514     -7.240594      3.165718
  H      -4.512581     -5.833485      1.025969
  H      -4.554847     -7.585260      1.387217
  H      -0.999406     -4.519705      1.415327
  H      -2.609681     -4.573116      0.683148
  H      -1.411818     -6.375858      2.848026
  H      -2.088057     -6.891373      1.280361
  C      -2.068478     -2.534105      2.692089
  C      -0.696597     -2.350803      2.921496
  C      -0.134050     -1.075564      3.007584
  C       1.292360     -0.853668      3.369520
  O       1.940262      0.095264      2.943529
  C       1.907174     -1.862048      4.346522
  O       1.314001     -2.719184      4.952579
  Cl      3.661836     -1.603795      4.575395
  C      -0.933176      0.059923      2.759119
  C      -2.285189     -0.093278      2.526506
  C      -2.881586     -1.374304      2.523084
  C      -4.315836     -1.513509      2.355011
  O      -5.027165     -2.458404      2.636068
  F      -4.916750     -0.404822      1.828717
  C      -6.941816     -4.611306      3.973662
  C      -7.033399     -4.664505      5.373782
  C      -8.077671     -4.062416      6.083181
  C      -8.176483     -4.116386      7.561558
  O      -9.235364     -3.967754      8.166687
  C      -6.866042     -4.254325      8.334095
  O      -5.764468     -3.954879      7.932009
  Cl     -7.097569     -4.831842     10.001280
  C      -9.116368     -3.437596      5.364877
  C      -9.052059     -3.377375      3.985187
  C      -7.972937     -3.929719      3.258794
  C      -8.009690     -3.651253      1.812386
  O      -8.861182     -3.057481      1.208709
  F      -6.918899     -4.118140      1.110101
  C      -2.710529     -5.087736      6.564711
  C      -1.887534     -3.958235      6.537431
  C      -1.440211     -3.336449      7.710175
  C      -0.636486     -2.088348      7.691756
  O       0.172742     -1.800124      8.570652
  C      -0.971014     -1.102439      6.577906
  O      -1.957303     -1.119348      5.876501
  Cl      0.215056      0.226272      6.444973
  C      -1.746003     -3.922674      8.951488
  C      -2.564430     -5.039046      9.003340
  C      -3.094041     -5.619590      7.831409
  C      -4.119384     -6.663549      7.942200
  O      -4.845881     -7.122593      7.099617
  F      -4.269221     -7.104427      9.241936
  H      -0.080385     -3.233012      3.084785
  H      -0.477096      1.048210      2.805695
  H      -2.917329      0.781689      2.380611
  H      -6.262147     -5.230443      5.898447
  H      -9.950599     -2.996162      5.909767
  H      -9.831213     -2.864879      3.420665
  H      -1.576925     -3.578586      5.564084
  H      -1.366637     -3.464132      9.864629
  H      -2.852454     -5.453448      9.967855
  N      -4.486240     -2.848847      5.372537
  H      -4.748491     -3.185347      6.308594
  H      -5.296943     -2.328355      5.022526
  H      -3.722479     -2.166721      5.483823
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.612122933656
  N      -2.605469     -3.827551      2.647304
  C      -2.068163     -4.729947      1.620741
  C      -2.187722     -6.161272      2.107738
  N      -3.499887     -6.359010      2.789127
  C      -4.613234     -6.580973      1.823553
  C      -5.931625     -6.360046      2.540787
  N      -5.786837     -5.180252      3.392620
  Mo     -3.978058     -4.514525      3.922899
  N      -3.141515     -5.619910      5.330733
  C      -2.677667     -6.979686      5.017547
  C      -3.419834     -7.464510      3.790499
  H      -2.874026     -7.673102      5.846839
  H      -1.583793     -6.962154      4.857864
  H      -4.445139     -7.729866      4.074238
  H      -2.939214     -8.348346      3.339611
  H      -6.729592     -6.230867      1.795872
  H      -6.209298     -7.238107      3.153905
  H      -4.497942     -5.843630      1.017357
  H      -4.545306     -7.592793      1.389307
  H      -1.012511     -4.502620      1.404058
  H      -2.623894     -4.580154      0.676405
  H      -1.405290     -6.356131      2.852367
  H      -2.073256     -6.887326      1.286023
  C      -2.081719     -2.528587      2.688171
  C      -0.708532     -2.354554      2.917938
  C      -0.137380     -1.083915      3.011763
  C       1.290792     -0.875459      3.374371
  O       1.951091      0.062244      2.942522
  C       1.898623     -1.895751      4.344286
  O       1.295186     -2.737134      4.962708
  Cl      3.658285     -1.664465      4.559120
  C      -0.929000      0.057916      2.768553
  C      -2.282460     -0.086075      2.537371
  C      -2.888201     -1.362710      2.528991
  C      -4.325532     -1.488450      2.368649
  O      -5.043659     -2.426742      2.651107
  F      -4.918013     -0.370038      1.850515
  C      -6.937008     -4.614337      3.967563
  C      -7.022468     -4.673456      5.369082
  C      -8.062472     -4.072289      6.085154
  C      -8.160954     -4.137921      7.563903
  O      -9.223441     -4.002927      8.166798
  C      -6.847940     -4.246347      8.331698
  O      -5.748662     -3.953788      7.916252
  Cl     -7.062448     -4.799182     10.010087
  C      -9.102565     -3.442792      5.372339
  C      -9.044878     -3.378574      3.992389
  C      -7.970169     -3.930945      3.259202
  C      -8.013972     -3.653146      1.813060
  O      -8.870533     -3.063626      1.212289
  F      -6.920364     -4.110142      1.108233
  C      -2.705615     -5.090474      6.565057
  C      -1.884978     -3.959636      6.536915
  C      -1.449083     -3.329561      7.709403
  C      -0.657155     -2.073921      7.689721
  O       0.143770     -1.772939      8.571768
  C      -0.987700     -1.100548      6.562289
  O      -1.964546     -1.137911      5.848898
  Cl      0.186205      0.238068      6.430044
  C      -1.761761     -3.909411      8.951892
  C      -2.576474     -5.028742      9.004246
  C      -3.096191     -5.616943      7.831599
  C      -4.121863     -6.661904      7.943330
  O      -4.870504     -7.097566      7.107964
  F      -4.291245     -7.077108      9.248844
  H      -0.097283     -3.241273      3.074868
  H      -0.466482      1.043079      2.819176
  H      -2.908822      0.793942      2.396757
  H      -6.249169     -5.241537      5.888969
  H      -9.934401     -3.002500      5.921970
  H      -9.826354     -2.863553      3.433315
  H      -1.570535     -3.581772      5.563872
  H      -1.393474     -3.442990      9.865625
  H      -2.871204     -5.437964      9.968994
  N      -4.474713     -2.856549      5.379239
  H      -4.750858     -3.198781      6.309409
  H      -5.277318     -2.326317      5.025234
  H      -3.707248     -2.181543      5.506605
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.612187787868
  N      -2.605594     -3.827288      2.639774
  C      -2.073031     -4.728273      1.609612
  C      -2.189103     -6.159638      2.097568
  N      -3.498647     -6.359961      2.784497
  C      -4.615360     -6.583164      1.822218
  C      -5.931454     -6.364945      2.545402
  N      -5.784962     -5.185064      3.398315
  Mo     -3.975633     -4.515067      3.918663
  N      -3.129498     -5.618327      5.324688
  C      -2.664603     -6.977928      5.009460
  C      -3.412478     -7.464732      3.786839
  H      -2.854342     -7.670448      5.840704
  H      -1.571843     -6.958696      4.842387
  H      -4.436071     -7.731351      4.075317
  H      -2.931715     -8.347688      3.334270
  H      -6.733525     -6.235754      1.805000
  H      -6.203724     -7.243876      3.159592
  H      -4.504378     -5.844430      1.016764
  H      -4.547232     -7.594547      1.386987
  H      -1.018515     -4.500140      1.388283
  H      -2.633610     -4.578677      0.668149
  H      -1.403498     -6.353723      2.838970
  H      -2.077625     -6.885387      1.275155
  C      -2.082276     -2.528158      2.684069
  C      -0.709080     -2.354772      2.914143
  C      -0.136647     -1.084790      3.008340
  C       1.291638     -0.880804      3.372033
  O       1.953962      0.059187      2.948279
  C       1.890834     -1.900170      4.348529
  O       1.281190     -2.740229      4.963233
  Cl      3.647898     -1.667482      4.580763
  C      -0.926420      0.057870      2.762841
  C      -2.279962     -0.085196      2.531161
  C      -2.887725     -1.360901      2.525968
  C      -4.325532     -1.484895      2.371154
  O      -5.042389     -2.424173      2.655163
  F      -4.920112     -0.365660      1.857557
  C      -6.932990     -4.613075      3.971343
  C      -7.018878     -4.670283      5.375972
  C      -8.058340     -4.066669      6.090499
  C      -8.158658     -4.130065      7.570254
  O      -9.224566     -4.002876      8.168792
  C      -6.846556     -4.218079      8.340283
  O      -5.749777     -3.913215      7.926829
  Cl     -7.055126     -4.779403     10.017501
  C      -9.097513     -3.437701      5.375078
  C      -9.039826     -3.376882      3.994630
  C      -7.966313     -3.932176      3.261580
  C      -8.014482     -3.664104      1.813833
  O      -8.875175     -3.083562      1.210247
  F      -6.918519     -4.118749      1.110582
  C      -2.700058     -5.092693      6.563405
  C      -1.881003     -3.960723      6.541084
  C      -1.452204     -3.332486      7.716826
  C      -0.667719     -2.072395      7.702019
  O       0.128401     -1.765572      8.586120
  C      -0.992269     -1.108395      6.564446
  O      -1.961057     -1.160256      5.841562
  Cl      0.170928      0.240444      6.437559
  C      -1.771848     -3.913376      8.957034
  C      -2.585220     -5.034087      9.003615
  C      -3.096915     -5.621894      7.827132
  C      -4.120935     -6.669861      7.932961
  O      -4.868133     -7.102877      7.095213
  F      -4.307676     -7.071330      9.240488
  H      -0.098427     -3.242096      3.070008
  H      -0.462993      1.042704      2.812653
  H      -2.905302      0.795475      2.389690
  H      -6.246240     -5.238045      5.897018
  H      -9.928887     -2.994918      5.923462
  H      -9.821380     -2.863085      3.434482
  H      -1.562726     -3.578130      5.570739
  H      -1.410676     -3.446400      9.873337
  H      -2.885440     -5.444165      9.966301
  N      -4.471603     -2.859817      5.381261
  H      -4.739584     -3.206717      6.312072
  H      -5.279127     -2.332685      5.034022
  H      -3.706797     -2.182828      5.513733
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.612226332675
  N      -2.612157     -3.826352      2.638361
  C      -2.075945     -4.728767      1.611992
  C      -2.189822     -6.158793      2.104315
  N      -3.500308     -6.359867      2.787993
  C      -4.615376     -6.582263      1.824584
  C      -5.931807     -6.366518      2.546956
  N      -5.785710     -5.186292      3.398481
  Mo     -3.977430     -4.517640      3.918189
  N      -3.131090     -5.616419      5.325705
  C      -2.665575     -6.975205      5.011609
  C      -3.415871     -7.463099      3.791039
  H      -2.852637     -7.666723      5.844194
  H      -1.573317     -6.954783      4.841691
  H      -4.439720     -7.727544      4.080662
  H      -2.936560     -8.347247      3.339469
  H      -6.734051     -6.238909      1.806678
  H      -6.202477     -7.245104      3.162212
  H      -4.504284     -5.841762      1.020802
  H      -4.546025     -7.592732      1.387692
  H      -1.021391     -4.499313      1.392231
  H      -2.635100     -4.583000      0.669216
  H      -1.405785     -6.348688      2.848413
  H      -2.074396     -6.886719      1.284415
  C      -2.088611     -2.527629      2.684441
  C      -0.715366     -2.355322      2.914839
  C      -0.141885     -1.085872      3.007845
  C       1.287072     -0.883957      3.369631
  O       1.948586      0.058030      2.949647
  C       1.881872     -1.898898      4.352917
  O       1.269627     -2.738724      4.965357
  Cl      3.638189     -1.668283      4.589385
  C      -0.931187      0.057202      2.764196
  C      -2.284898     -0.085022      2.532922
  C      -2.893344     -1.360186      2.525920
  C      -4.331483     -1.482950      2.369114
  O      -5.049657     -2.421021      2.652528
  F      -4.923563     -0.363584      1.852824
  C      -6.933332     -4.612221      3.969630
  C      -7.021833     -4.669573      5.372940
  C      -8.061588     -4.065371      6.086049
  C      -8.162627     -4.129603      7.565871
  O      -9.229581     -4.010526      8.164022
  C      -6.851696     -4.230192      8.335578
  O      -5.753952     -3.924134      7.925641
  Cl     -7.065278     -4.792134     10.011814
  C      -9.099258     -3.435451      5.369750
  C      -9.039875     -3.375316      3.989684
  C      -7.965843     -3.931819      3.258452
  C      -8.013073     -3.666344      1.810284
  O      -8.875080     -3.090586      1.204335
  F      -6.915352     -4.120094      1.109210
  C      -2.701481     -5.088110      6.562715
  C      -1.878493     -3.958796      6.537756
  C      -1.443363     -3.332704      7.712557
  C      -0.646749     -2.080141      7.698355
  O       0.146492     -1.779149      8.586981
  C      -0.969274     -1.105973      6.569447
  O      -1.941929     -1.144229      5.850462
  Cl      0.201824      0.235914      6.448895
  C      -1.763945     -3.911603      8.953467
  C      -2.582126     -5.028393      9.002334
  C      -3.098047     -5.614844      7.827232
  C      -4.123993     -6.660334      7.934820
  O      -4.860234     -7.106454      7.094293
  F      -4.295615     -7.078440      9.239071
  H      -0.105170     -3.243105      3.070659
  H      -0.467421      1.041774      2.814488
  H      -2.909633      0.796058      2.391828
  H      -6.249272     -5.236483      5.894462
  H      -9.930614     -2.991457      5.917048
  H      -9.820174     -2.861083      3.428284
  H      -1.559500     -3.579157      5.566678
  H      -1.398020     -3.446525      9.868782
  H      -2.882022     -5.436706      9.965782
  N      -4.470858     -2.858956      5.378112
  H      -4.741459     -3.206293      6.307943
  H      -5.276591     -2.330271      5.029494
  H      -3.705151     -2.183550      5.513838
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.612249948893
  N      -2.613452     -3.828024      2.636811
  C      -2.080078     -4.730074      1.608308
  C      -2.194479     -6.160831      2.099423
  N      -3.503055     -6.361975      2.787569
  C      -4.621776     -6.585305      1.828714
  C      -5.935621     -6.371119      2.555974
  N      -5.787017     -5.189254      3.405012
  Mo     -3.977369     -4.520261      3.916879
  N      -3.127426     -5.615785      5.323685
  C      -2.657982     -6.972614      5.007730
  C      -3.413667     -7.463995      3.791482
  H      -2.836266     -7.664620      5.841832
  H      -1.566893     -6.947075      4.830768
  H      -4.435833     -7.728469      4.086738
  H      -2.935674     -8.348489      3.339192
  H      -6.741218     -6.246963      1.819069
  H      -6.201630     -7.248726      3.174561
  H      -4.514878     -5.843306      1.025724
  H      -4.552861     -7.595087      1.390233
  H      -1.025291     -4.502253      1.387400
  H      -2.640270     -4.582408      0.666506
  H      -1.408244     -6.351477      2.840881
  H      -2.081830     -6.888248      1.278635
  C      -2.088767     -2.529491      2.684018
  C      -0.715939     -2.358149      2.917472
  C      -0.142016     -1.088849      3.011878
  C       1.286299     -0.887684      3.377217
  O       1.952460      0.047479      2.949591
  C       1.877235     -1.900839      4.364297
  O       1.261118     -2.733353      4.982919
  Cl      3.633370     -1.673472      4.602913
  C      -0.930340      0.054393      2.767219
  C      -2.283828     -0.087153      2.533763
  C      -2.892611     -1.361928      2.524492
  C      -4.330539     -1.484533      2.364340
  O      -5.049452     -2.422013      2.646779
  F      -4.920949     -0.365643      1.845612
  C      -6.933272     -4.609339      3.972873
  C      -7.024244     -4.664240      5.374860
  C      -8.064448     -4.059077      6.085616
  C      -8.165158     -4.124068      7.565261
  O      -9.231249     -4.007084      8.165083
  C      -6.854852     -4.250490      8.332317
  O      -5.755162     -3.948242      7.925324
  Cl     -7.074519     -4.824856     10.003619
  C      -9.100482     -3.428446      5.368158
  C      -9.039021     -3.370249      3.988445
  C      -7.964490     -3.928992      3.259536
  C      -8.009718     -3.664053      1.811165
  O      -8.874893     -3.096233      1.202455
  F      -6.908569     -4.113341      1.112419
  C      -2.700022     -5.086021      6.560183
  C      -1.879341     -3.954841      6.533862
  C      -1.443698     -3.327694      7.708033
  C      -0.643632     -2.077010      7.694539
  O       0.151217     -1.780438      8.583263
  C      -0.969852     -1.094480      6.574138
  O      -1.949134     -1.120438      5.863025
  Cl      0.207556      0.241286      6.452931
  C      -1.762988     -3.906874      8.949277
  C      -2.580196     -5.024181      8.999360
  C      -3.095173     -5.612878      7.824933
  C      -4.115975     -6.662961      7.932309
  O      -4.844044     -7.118583      7.089401
  F      -4.299939     -7.068789      9.238820
  H      -0.106548     -3.246436      3.074165
  H      -0.466550      1.038879      2.818819
  H      -2.907971      0.794224      2.391895
  H      -6.251460     -5.229621      5.897414
  H      -9.931870     -2.982641      5.913922
  H      -9.817588     -2.855411      3.425155
  H      -1.560746     -3.576561      5.562462
  H      -1.395837     -3.441607      9.864035
  H      -2.878599     -5.432401      9.963292
  N      -4.468661     -2.854381      5.372606
  H      -4.735900     -3.200631      6.303806
  H      -5.275883     -2.327132      5.025890
  H      -3.702984     -2.178404      5.507216
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.612279303112
  N      -2.617736     -3.827886      2.634035
  C      -2.086683     -4.727197      1.602523
  C      -2.197474     -6.158737      2.092298
  N      -3.503167     -6.362045      2.785085
  C      -4.624298     -6.588396      1.829784
  C      -5.936694     -6.375949      2.560271
  N      -5.787146     -5.194014      3.408696
  Mo     -3.978260     -4.522676      3.916012
  N      -3.122504     -5.616288      5.320568
  C      -2.649909     -6.971100      5.002636
  C      -3.408230     -7.463977      3.788749
  H      -2.822984     -7.664403      5.836867
  H      -1.559487     -6.941979      4.821982
  H      -4.428827     -7.730244      4.087750
  H      -2.930243     -8.347657      3.334866
  H      -6.744375     -6.253061      1.825352
  H      -6.199907     -7.253555      3.179984
  H      -4.521108     -5.846569      1.026127
  H      -4.554515     -7.598249      1.391649
  H      -1.032707     -4.498131      1.378805
  H      -2.649835     -4.578805      0.662620
  H      -1.408212     -6.349198      2.830502
  H      -2.087028     -6.885102      1.270295
  C      -2.091362     -2.530525      2.685530
  C      -0.718511     -2.361918      2.919688
  C      -0.142603     -1.093759      3.016485
  C       1.286341     -0.895971      3.381460
  O       1.953406      0.039964      2.957014
  C       1.871872     -1.906128      4.374472
  O       1.252004     -2.736437      4.992606
  Cl      3.627959     -1.683720      4.616305
  C      -0.929285      0.051164      2.775046
  C      -2.283356     -0.087755      2.542451
  C      -2.893780     -1.361620      2.529542
  C      -4.332221     -1.481997      2.370761
  O      -5.051882     -2.419229      2.651893
  F      -4.922063     -0.360924      1.856328
  C      -6.932507     -4.610914      3.974940
  C      -7.024635     -4.663041      5.376417
  C      -8.064784     -4.055027      6.085044
  C      -8.167236     -4.117511      7.564768
  O      -9.232200     -3.984405      8.163141
  C      -6.858534     -4.246842      8.334716
  O      -5.755814     -3.958095      7.926370
  Cl     -7.086319     -4.798805     10.012522
  C      -9.098383     -3.422803      5.365676
  C      -9.035924     -3.367959      3.986013
  C      -7.962227     -3.931032      3.259394
  C      -8.006499     -3.672357      1.809957
  O      -8.870806     -3.106920      1.197927
  F      -6.902938     -4.122067      1.114985
  C      -2.696445     -5.085193      6.556456
  C      -1.878078     -3.952017      6.529996
  C      -1.444685     -3.323368      7.704279
  C      -0.645457     -2.071961      7.690634
  O       0.149274     -1.774557      8.578977
  C      -0.972164     -1.090051      6.569628
  O      -1.950502     -1.116849      5.856966
  Cl      0.204177      0.246183      6.448945
  C      -1.763938     -3.902233      8.945563
  C      -2.579261     -5.020801      8.995709
  C      -3.091947     -5.611334      7.821338
  C      -4.110987     -6.662812      7.927411
  O      -4.824849     -7.132362      7.079890
  F      -4.295614     -7.071481      9.232937
  H      -0.110373     -3.251593      3.073536
  H      -0.464053      1.034855      2.828417
  H      -2.906416      0.794800      2.403358
  H      -6.253541     -5.229215      5.900422
  H      -9.929164     -2.973923      5.909814
  H      -9.813046     -2.852997      3.420859
  H      -1.559469     -3.573710      5.558695
  H      -1.397977     -3.435943      9.860278
  H      -2.878161     -5.428452      9.959689
  N      -4.469439     -2.859584      5.374902
  H      -4.735496     -3.209977      6.304901
  H      -5.277478     -2.331726      5.031344
  H      -3.703968     -2.184174      5.513668
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.611102037338
  N      -2.623108     -3.826377      2.630916
  C      -2.093037     -4.723089      1.597464
  C      -2.199439     -6.155240      2.086457
  N      -3.502393     -6.361294      2.782994
  C      -4.625162     -6.591106      1.830565
  C      -5.936420     -6.381387      2.564042
  N      -5.786750     -5.199452      3.411826
  Mo     -3.979660     -4.524667      3.915172
  N      -3.117169     -5.616024      5.317805
  C      -2.641137     -6.968496      4.997519
  C      -3.402121     -7.462944      3.786433
  H      -2.808296     -7.663325      5.831714
  H      -1.551512     -6.935252      4.812648
  H      -4.421230     -7.730659      4.089314
  H      -2.924341     -8.345990      3.331136
  H      -6.746228     -6.260085      1.831024
  H      -6.196243     -7.259192      3.184866
  H      -4.525708     -5.849026      1.026599
  H      -4.553597     -7.600811      1.392458
  H      -1.039887     -4.492047      1.371729
  H      -2.658470     -4.574909      0.658907
  H      -1.407521     -6.344702      2.822038
  H      -2.090269     -6.880813      1.263639
  C      -2.095528     -2.529804      2.686330
  C      -0.722776     -2.363043      2.921949
  C      -0.145540     -1.095598      3.020660
  C       1.283564     -0.899743      3.386587
  O       1.951529      0.036447      2.964185
  C       1.866699     -1.910855      4.379829
  O       1.245510     -2.743409      4.993729
  Cl      3.622616     -1.691029      4.624153
  C      -0.930671      0.050512      2.780327
  C      -2.284955     -0.086540      2.547164
  C      -2.896553     -1.359718      2.532297
  C      -4.335409     -1.477966      2.375086
  O      -5.055725     -2.414550      2.655804
  F      -4.924388     -0.355068      1.863584
  C      -6.931262     -4.613476      3.976925
  C      -7.023781     -4.661702      5.378489
  C      -8.064097     -4.050529      6.084694
  C      -8.167283     -4.106871      7.564693
  O      -9.231310     -3.960770      8.161773
  C      -6.859704     -4.234611      8.337767
  O      -5.754822     -3.955201      7.928838
  Cl     -7.093033     -4.773763     10.019039
  C      -9.096198     -3.418751      5.362773
  C      -9.033210     -3.368454      3.982868
  C      -7.960110     -3.935536      3.258675
  C      -8.004419     -3.685836      1.807753
  O      -8.867669     -3.122797      1.192081
  F      -6.898827     -4.137249      1.116720
  C      -2.693718     -5.085128      6.554165
  C      -1.875062     -3.951968      6.529292
  C      -1.441721     -3.324939      7.704386
  C      -0.641552     -2.074220      7.690948
  O       0.152203     -1.775947      8.579696
  C      -0.969916     -1.092835      6.570019
  O      -1.946610     -1.123114      5.855251
  Cl      0.203383      0.245904      6.449751
  C      -1.762252     -3.904185      8.945072
  C      -2.579123     -5.021564      8.993800
  C      -3.091304     -5.611038      7.818731
  C      -4.112125     -6.660559      7.922596
  O      -4.813699     -7.140555      7.070590
  F      -4.308271     -7.062019      9.228742
  H      -0.115694     -3.253684      3.074518
  H      -0.464470      1.033660      2.835089
  H      -2.907234      0.796803      2.409704
  H      -6.254121     -5.228036      5.904247
  H      -9.926515     -2.966872      5.905114
  H      -9.809637     -2.854830      3.415558
  H      -1.556197     -3.572657      5.558440
  H      -1.396250     -3.438902      9.860281
  H      -2.879921     -5.428840      9.957342
  N      -4.471667     -2.863420      5.375481
  H      -4.736385     -3.216974      6.304734
  H      -5.280695     -2.335816      5.034069
  H      -3.707070     -2.187791      5.517863
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.612313244465
  N      -2.628407     -3.825333      2.627339
  C      -2.099901     -4.719416      1.591455
  C      -2.201559     -6.152413      2.079537
  N      -3.501378     -6.361359      2.780584
  C      -4.626219     -6.595532      1.831629
  C      -5.936096     -6.388204      2.568676
  N      -5.786427     -5.205375      3.415007
  Mo     -3.981055     -4.527102      3.914253
  N      -3.111079     -5.616175      5.314614
  C      -2.631231     -6.966311      4.992154
  C      -3.394900     -7.462756      3.783965
  H      -2.792315     -7.662411      5.826563
  H      -1.542419     -6.928721      4.803091
  H      -4.412312     -7.732260      4.091074
  H      -2.917192     -8.345032      3.327137
  H      -6.748294     -6.269466      1.837876
  H      -6.192059     -7.265843      3.191326
  H      -4.531105     -5.854008      1.026595
  H      -4.552814     -7.605489      1.394467
  H      -1.047707     -4.486235      1.362961
  H      -2.668279     -4.571419      0.654579
  H      -1.406544     -6.341028      2.812018
  H      -2.094197     -6.877137      1.255780
  C      -2.099177     -2.529826      2.687203
  C      -0.725795     -2.366493      2.920623
  C      -0.146083     -1.100389      3.022220
  C       1.283943     -0.908105      3.386615
  O       1.953747      0.026512      2.963606
  C       1.863202     -1.917299      4.383830
  O       1.238594     -2.745784      4.999970
  Cl      3.619495     -1.702287      4.629114
  C      -0.929610      0.047888      2.787036
  C      -2.284656     -0.085974      2.555347
  C      -2.898303     -1.358099      2.537081
  C      -4.337730     -1.473719      2.381840
  O      -5.058806     -2.409996      2.661216
  F      -4.925875     -0.348294      1.874680
  C      -6.930082     -4.616078      3.978840
  C      -7.022595     -4.660321      5.380559
  C      -8.062650     -4.045792      6.084683
  C      -8.166630     -4.096028      7.564740
  O      -9.229236     -3.934784      8.160691
  C      -6.860378     -4.225660      8.340658
  O      -5.752636     -3.959330      7.930717
  Cl     -7.100559     -4.747358     10.026468
  C      -9.093566     -3.414610      5.360449
  C      -9.030225     -3.368327      3.980339
  C      -7.957455     -3.938460      3.258178
  C      -8.000336     -3.692574      1.806621
  O      -8.864896     -3.134934      1.187869
  F      -6.891539     -4.141384      1.118622
  C      -2.690117     -5.084942      6.551193
  C      -1.874427     -3.949347      6.528274
  C      -1.443735     -3.322758      7.704570
  C      -0.646719     -2.069946      7.693541
  O       0.148285     -1.772706      8.581523
  C      -0.975757     -1.088518      6.572507
  O      -1.951614     -1.119951      5.856756
  Cl      0.197331      0.250294      6.451696
  C      -1.764095     -3.903862      8.944379
  C      -2.579436     -5.022319      8.991202
  C      -3.088882     -5.611967      7.815137
  C      -4.108564     -6.662556      7.916045
  O      -4.797312     -7.153347      7.059628
  F      -4.319838     -7.053221      9.223198
  H      -0.119545     -3.260702      3.064336
  H      -0.461640      1.030084      2.843866
  H      -2.905684      0.798811      2.421595
  H      -6.254504     -5.227288      5.907847
  H      -9.923431     -2.960072      5.901237
  H      -9.805792     -2.855311      3.411295
  H      -1.556094     -3.567813      5.558087
  H      -1.399737     -3.438808      9.860366
  H      -2.881137     -5.430480      9.954091
  N      -4.474290     -2.868708      5.376860
  H      -4.737556     -3.226068      6.305162
  H      -5.284472     -2.341393      5.037924
  H      -3.710581     -2.192901      5.522704
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.612324852689
  N      -2.628537     -3.825570      2.628155
  C      -2.100622     -4.719284      1.591459
  C      -2.201977     -6.152616      2.078567
  N      -3.501424     -6.361881      2.780454
  C      -4.626896     -6.596101      1.832051
  C      -5.936560     -6.388704      2.569585
  N      -5.786559     -5.206313      3.416553
  Mo     -3.981061     -4.527949      3.914792
  N      -3.109792     -5.616908      5.314238
  C      -2.629714     -6.966992      4.991351
  C      -3.393994     -7.463642      3.783481
  H      -2.790063     -7.663220      5.825789
  H      -1.541001     -6.929011      4.801730
  H      -4.411129     -7.733376      4.091293
  H      -2.916522     -8.345755      3.326120
  H      -6.748893     -6.269545      1.838963
  H      -6.192708     -7.266594      3.191782
  H      -4.532136     -5.854727      1.026835
  H      -4.553775     -7.606097      1.394935
  H      -1.048740     -4.485832      1.362124
  H      -2.669723     -4.571011      0.655088
  H      -1.406379     -6.341732      2.810268
  H      -2.095257     -6.876785      1.254249
  C      -2.099199     -2.529923      2.687849
  C      -0.725943     -2.365964      2.922209
  C      -0.146839     -1.099585      3.023537
  C       1.282759     -0.906350      3.389190
  O       1.952751      0.027857      2.965583
  C       1.862182     -1.916150      4.385553
  O       1.237672     -2.745328      5.000797
  Cl      3.618244     -1.700476      4.631692
  C      -0.930603      0.048293      2.787559
  C      -2.285519     -0.086013      2.555801
  C      -2.898654     -1.358363      2.537933
  C      -4.338045     -1.474350      2.383304
  O      -5.058817     -2.410727      2.662767
  F      -4.926578     -0.348837      1.876637
  C      -6.930408     -4.616236      3.979526
  C      -7.023435     -4.658814      5.381067
  C      -8.063030     -4.042311      6.084209
  C      -8.167912     -4.090589      7.564088
  O      -9.230522     -3.927628      8.159617
  C      -6.862764     -4.226611      8.340892
  O      -5.753458     -3.965588      7.931737
  Cl     -7.106574     -4.747353     10.026345
  C      -9.093094     -3.410975      5.358901
  C      -9.029363     -3.366419      3.978804
  C      -7.956866     -3.938394      3.257727
  C      -7.998904     -3.694188      1.805919
  O      -8.862479     -3.136077      1.186245
  F      -6.889700     -4.143758      1.119091
  C      -2.688286     -5.086021      6.550793
  C      -1.873130     -3.950199      6.527590
  C      -1.442103     -3.323459      7.703543
  C      -0.645971     -2.070169      7.691089
  O       0.149395     -1.771524      8.578206
  C      -0.977055     -1.090035      6.569692
  O      -1.954641     -1.122139      5.856382
  Cl      0.194477      0.249919      6.446823
  C      -1.761344     -3.904704      8.943570
  C      -2.576432     -5.023378      8.990759
  C      -3.086375     -5.613162      7.814934
  C      -4.106298     -6.663506      7.916253
  O      -4.794914     -7.154625      7.059948
  F      -4.321647     -7.049484      9.224123
  H      -0.120019     -3.259033      3.068757
  H      -0.462973      1.030627      2.844456
  H      -2.906818      0.798534      2.421900
  H      -6.256166     -5.226086      5.909196
  H      -9.922731     -2.955133      5.898910
  H      -9.804354     -2.853445      3.408959
  H      -1.555796     -3.568444      5.557191
  H      -1.396562     -3.439629      9.859355
  H      -2.877478     -5.431730      9.953761
  N      -4.474333     -2.870059      5.377903
  H      -4.737797     -3.228119      6.305888
  H      -5.284401     -2.342240      5.039430
  H      -3.710350     -2.194584      5.523664
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.612329358983
  N      -2.628872     -3.825850      2.628588
  C      -2.100215     -4.719412      1.591848
  C      -2.201176     -6.152905      2.078410
  N      -3.500817     -6.362928      2.780042
  C      -4.626291     -6.597198      1.831413
  C      -5.936091     -6.390298      2.569045
  N      -5.786577     -5.207769      3.416194
  Mo     -3.981274     -4.529460      3.914654
  N      -3.108752     -5.617875      5.313740
  C      -2.628677     -6.968143      4.990788
  C      -3.393141     -7.464886      3.782960
  H      -2.788842     -7.664196      5.825357
  H      -1.540007     -6.930070      4.800925
  H      -4.410285     -7.734512      4.090929
  H      -2.915821     -8.346970      3.325391
  H      -6.748443     -6.271528      1.838489
  H      -6.191836     -7.268398      3.191118
  H      -4.531665     -5.855728      1.026257
  H      -4.552925     -7.607142      1.394206
  H      -1.048524     -4.485162      1.362684
  H      -2.669233     -4.571427      0.655380
  H      -1.405607     -6.341940      2.810142
  H      -2.094030     -6.876736      1.253843
  C      -2.099968     -2.530002      2.687729
  C      -0.726856     -2.365204      2.923043
  C      -0.148514     -1.098577      3.024335
  C       1.281025     -0.904605      3.390133
  O       1.950485      0.029958      2.966428
  C       1.861792     -1.915464      4.384728
  O       1.238378     -2.746323      4.998787
  Cl      3.617546     -1.697518      4.631489
  C      -0.932664      0.048894      2.787680
  C      -2.287476     -0.086062      2.555944
  C      -2.899994     -1.358727      2.538219
  C      -4.339367     -1.475304      2.383744
  O      -5.059843     -2.411849      2.663225
  F      -4.928227     -0.349808      1.877072
  C      -6.930527     -4.617298      3.979062
  C      -7.023106     -4.659872      5.380734
  C      -8.061973     -4.042900      6.084535
  C      -8.166567     -4.090303      7.564415
  O      -9.228560     -3.923540      8.160117
  C      -6.861351     -4.225916      8.341398
  O      -5.751913     -3.965023      7.932355
  Cl     -7.105131     -4.745768     10.027005
  C      -9.092211     -3.411448      5.359353
  C      -9.028820     -3.366487      3.979154
  C      -7.956441     -3.938057      3.257448
  C      -7.997798     -3.690144      1.806204
  O      -8.863215     -3.134106      1.187147
  F      -6.888188     -4.137069      1.118304
  C      -2.687132     -5.087073      6.550499
  C      -1.871120     -3.951915      6.527386
  C      -1.440308     -3.324882      7.703273
  C      -0.643696     -2.071845      7.690417
  O       0.150504     -1.772430      8.578288
  C      -0.974741     -1.091405      6.569328
  O      -1.951306     -1.124468      5.854742
  Cl      0.196010      0.249710      6.448185
  C      -1.760566     -3.905450      8.943383
  C      -2.577304     -5.022961      8.990567
  C      -3.087376     -5.612698      7.814722
  C      -4.110544     -6.660007      7.916134
  O      -4.797728     -7.152209      7.059330
  F      -4.333706     -7.038062      9.225079
  H      -0.121009     -3.256710      3.073584
  H      -0.465437      1.031442      2.844595
  H      -2.909164      0.798214      2.422000
  H      -6.255860     -5.227548      5.908417
  H      -9.921454     -2.955307      5.899748
  H      -9.803619     -2.852636      3.409808
  H      -1.552989     -3.570918      5.556958
  H      -1.395798     -3.440367      9.859188
  H      -2.879616     -5.430412      9.953577
  N      -4.475091     -2.872173      5.377938
  H      -4.738753     -3.230460      6.305788
  H      -5.285047     -2.344324      5.039227
  H      -3.711234     -2.196379      5.523162
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.612338289049
  N      -2.630129     -3.825285      2.629266
  C      -2.100554     -4.718730      1.592903
  C      -2.201115     -6.152186      2.079742
  N      -3.500949     -6.362505      2.780746
  C      -4.625945     -6.596521      1.831454
  C      -5.936209     -6.389720      2.568374
  N      -5.786818     -5.207713      3.416181
  Mo     -3.981997     -4.529474      3.915452
  N      -3.108985     -5.617724      5.314316
  C      -2.629155     -6.968043      4.991430
  C      -3.393629     -7.464552      3.783542
  H      -2.789612     -7.663964      5.826079
  H      -1.540490     -6.930181      4.801639
  H      -4.410872     -7.733968      4.091389
  H      -2.916404     -8.346667      3.325974
  H      -6.748155     -6.270210      1.837391
  H      -6.192500     -7.268049      3.189879
  H      -4.530764     -5.854785      1.026624
  H      -4.552414     -7.606327      1.394000
  H      -1.048822     -4.483976      1.364331
  H      -2.669197     -4.571058      0.656149
  H      -1.405852     -6.340852      2.811904
  H      -2.093336     -6.876086      1.255340
  C      -2.101149     -2.529636      2.688636
  C      -0.727831     -2.365426      2.922646
  C      -0.148849     -1.099067      3.023277
  C       1.281236     -0.905913      3.387294
  O       1.950810      0.027971      2.962410
  C       1.861423     -1.914884      4.384137
  O       1.237435     -2.743796      5.000297
  Cl      3.617519     -1.698358      4.629380
  C      -0.932695      0.048748      2.787288
  C      -2.287771     -0.085731      2.556701
  C      -2.900793     -1.358168      2.539210
  C      -4.340294     -1.474259      2.384917
  O      -5.061076     -2.410509      2.664508
  F      -4.928819     -0.348551      1.878240
  C      -6.930577     -4.616936      3.978848
  C      -7.023477     -4.658410      5.380477
  C      -8.062074     -4.039992      6.083480
  C      -8.167157     -4.085841      7.563381
  O      -9.229245     -3.918178      8.158628
  C      -6.862883     -4.225695      8.341058
  O      -5.752369     -3.968209      7.932725
  Cl     -7.109287     -4.745557     10.026188
  C      -9.091505     -3.408143      5.357473
  C      -9.028059     -3.364946      3.977243
  C      -7.956271     -3.938581      3.256372
  C      -7.998266     -3.695376      1.804420
  O      -8.861629     -3.137177      1.184475
  F      -6.889256     -4.145639      1.117747
  C      -2.686978     -5.086986      6.550936
  C      -1.871784     -3.951198      6.527938
  C      -1.440194     -3.324955      7.703994
  C      -0.644982     -2.071043      7.691665
  O       0.152855     -1.773460      8.576893
  C      -0.976908     -1.090208      6.571149
  O      -1.954963     -1.121589      5.858517
  Cl      0.195475      0.249299      6.447877
  C      -1.758513     -3.907078      8.943857
  C      -2.574354     -5.025219      8.990874
  C      -3.085359     -5.614116      7.815052
  C      -4.106998     -6.662841      7.916227
  O      -4.792125     -7.157161      7.059039
  F      -4.328951     -7.042379      9.224941
  H      -0.121638     -3.257556      3.071821
  H      -0.464985      1.031091      2.843514
  H      -2.909203      0.798753      2.423060
  H      -6.256860     -5.226337      5.908828
  H      -9.920435     -2.950801      5.897304
  H      -9.802687     -2.851682      3.407174
  H      -1.554930     -3.569012      5.557535
  H      -1.392958     -3.442686      9.859682
  H      -2.875025     -5.433996      9.953812
  N      -4.475852     -2.872937      5.379033
  H      -4.740575     -3.231394      6.306526
  H      -5.285123     -2.344440      5.039661
  H      -3.711807     -2.197566      5.525046
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.612342541321
  N      -2.631112     -3.824766      2.630639
  C      -2.101270     -4.717527      1.593694
  C      -2.201370     -6.151286      2.079896
  N      -3.501004     -6.362452      2.781015
  C      -4.626012     -6.596530      1.831681
  C      -5.936493     -6.390116      2.568444
  N      -5.787453     -5.208476      3.416940
  Mo     -3.982773     -4.530040      3.916429
  N      -3.108425     -5.618101      5.314607
  C      -2.628409     -6.968322      4.991341
  C      -3.393065     -7.464728      3.783516
  H      -2.788682     -7.664240      5.826008
  H      -1.539827     -6.930256      4.801264
  H      -4.410148     -7.734530      4.091536
  H      -2.915608     -8.346506      3.325558
  H      -6.748289     -6.270173      1.837313
  H      -6.192820     -7.268753      3.189465
  H      -4.530820     -5.854609      1.027053
  H      -4.552312     -7.606246      1.394060
  H      -1.049588     -4.482210      1.365347
  H      -2.670047     -4.569411      0.657076
  H      -1.406030     -6.340174      2.811913
  H      -2.093514     -6.874716      1.255110
  C      -2.102268     -2.529245      2.690533
  C      -0.728731     -2.365466      2.922930
  C      -0.149338     -1.099267      3.023572
  C       1.281330     -0.906961      3.385774
  O       1.951184      0.025937      2.959267
  C       1.861346     -1.914683      4.383997
  O       1.237036     -2.741827      5.002279
  Cl      3.618050     -1.700289      4.626466
  C      -0.933161      0.048884      2.788987
  C      -2.288505     -0.085340      2.559596
  C      -2.901770     -1.357683      2.541772
  C      -4.341364     -1.473675      2.387729
  O      -5.062131     -2.410063      2.666947
  F      -4.930023     -0.347787      1.881596
  C      -6.931216     -4.616975      3.978562
  C      -7.024839     -4.657102      5.380200
  C      -8.063022     -4.036758      6.082123
  C      -8.169253     -4.081227      7.562006
  O      -9.231425     -3.910767      8.156279
  C      -6.866296     -4.225613      8.340851
  O      -5.754395     -3.972731      7.933350
  Cl     -7.116144     -4.744235     10.025810
  C      -9.091241     -3.404242      5.354909
  C      -9.027441     -3.363133      3.974693
  C      -7.956252     -3.939219      3.254902
  C      -7.998334     -3.700219      1.802343
  O      -8.860136     -3.141040      1.181134
  F      -6.889146     -4.152567      1.117311
  C      -2.685564     -5.087410      6.550911
  C      -1.870586     -3.951426      6.527340
  C      -1.438123     -3.325382      7.703198
  C      -0.643483     -2.071157      7.690530
  O       0.154065     -1.772823      8.575758
  C      -0.977501     -1.090027      6.570751
  O      -1.955570     -1.122506      5.858178
  Cl      0.192779      0.251389      6.447981
  C      -1.755417     -3.907704      8.943184
  C      -2.570886     -5.026068      8.990689
  C      -3.082693     -5.614894      7.815221
  C      -4.103836     -6.664039      7.916836
  O      -4.787369     -7.160425      7.059618
  F      -4.325957     -7.042884      9.225741
  H      -0.121603     -3.258314      3.069414
  H      -0.465165      1.031098      2.844894
  H      -2.909904      0.799288      2.426800
  H      -6.259049     -5.225352      5.909439
  H      -9.919811     -2.945277      5.893896
  H      -9.801569     -2.850168      3.403699
  H      -1.554530     -3.568900      5.556775
  H      -1.389126     -3.443464      9.858793
  H      -2.870511     -5.435136      9.953806
  N      -4.477115     -2.874623      5.380981
  H      -4.742446     -3.233537      6.308117
  H      -5.286076     -2.345694      5.041475
  H      -3.713066     -2.199434      5.527669
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.612345553561
  N      -2.631350     -3.825039      2.631007
  C      -2.100986     -4.717978      1.594334
  C      -2.200992     -6.151662      2.080601
  N      -3.500835     -6.363066      2.781227
  C      -4.625612     -6.597043      1.831584
  C      -5.936302     -6.390315      2.567901
  N      -5.787410     -5.208413      3.416130
  Mo     -3.982769     -4.530756      3.916589
  N      -3.108427     -5.618705      5.314685
  C      -2.628486     -6.969036      4.991570
  C      -3.393009     -7.465372      3.783612
  H      -2.789249     -7.664716      5.826316
  H      -1.539865     -6.931157      4.801771
  H      -4.410160     -7.735272      4.091362
  H      -2.915382     -8.347035      3.325628
  H      -6.747831     -6.270416      1.836514
  H      -6.192874     -7.268766      3.189063
  H      -4.529994     -5.855340      1.026805
  H      -4.552005     -7.606885      1.394255
  H      -1.049360     -4.482357      1.366254
  H      -2.669628     -4.570066      0.657633
  H      -1.405898     -6.340396      2.812917
  H      -2.092718     -6.875083      1.255866
  C      -2.102643     -2.529420      2.690398
  C      -0.729141     -2.365410      2.922882
  C      -0.149852     -1.099165      3.023190
  C       1.280687     -0.906867      3.385798
  O       1.950577      0.026242      2.959870
  C       1.860162     -1.914427      4.384520
  O       1.235481     -2.741575      5.002419
  Cl      3.616426     -1.698987      4.629068
  C      -0.933637      0.048885      2.788115
  C      -2.288927     -0.085537      2.558739
  C      -2.902186     -1.357885      2.541526
  C      -4.341815     -1.473761      2.387702
  O      -5.062708     -2.409876      2.667318
  F      -4.930308     -0.347816      1.881383
  C      -6.931018     -4.616663      3.977818
  C      -7.024101     -4.656885      5.379517
  C      -8.061551     -4.036038      6.082032
  C      -8.167587     -4.080650      7.561944
  O      -9.229494     -3.908642      8.156291
  C      -6.864698     -4.225639      8.340587
  O      -5.752665     -3.973309      7.932941
  Cl     -7.114486     -4.743249     10.025782
  C      -9.089774     -3.403010      5.355170
  C      -9.026539     -3.361799      3.974949
  C      -7.955834     -3.938151      3.254590
  C      -7.997887     -3.697835      1.802276
  O      -8.860504     -3.139619      1.181337
  F      -6.888661     -4.149401      1.116791
  C      -2.685536     -5.088149      6.551039
  C      -1.871392     -3.951632      6.527392
  C      -1.438960     -3.325526      7.703216
  C      -0.645907     -2.070330      7.690411
  O       0.154849     -1.772916      8.573032
  C      -0.980971     -1.089599      6.570590
  O      -1.960817     -1.121091      5.860470
  Cl      0.190395      0.250654      6.444953
  C      -1.755201     -3.908487      8.943168
  C      -2.570272     -5.027158      8.990730
  C      -3.082374     -5.615874      7.815320
  C      -4.103430     -6.665175      7.917083
  O      -4.786675     -7.162049      7.059948
  F      -4.326308     -7.042916      9.226187
  H      -0.121919     -3.257682      3.070595
  H      -0.465694      1.031129      2.843819
  H      -2.910371      0.799022      2.425716
  H      -6.258325     -5.225559      5.908308
  H      -9.917868     -2.943653      5.894548
  H      -9.800597     -2.848236      3.404406
  H      -1.556045     -3.568596      5.556806
  H      -1.388885     -3.444238      9.858753
  H      -2.869365     -5.436557      9.953866
  N      -4.476730     -2.875530      5.381294
  H      -4.742740     -3.234068      6.308395
  H      -5.285221     -2.346237      5.041241
  H      -3.712488     -2.200511      5.527654
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.612349329923
  N      -2.631127     -3.825133      2.630767
  C      -2.101191     -4.717885      1.593586
  C      -2.201001     -6.151675      2.079559
  N      -3.500615     -6.363384      2.780669
  C      -4.625707     -6.597454      1.831373
  C      -5.936236     -6.390913      2.568033
  N      -5.787467     -5.208990      3.416354
  Mo     -3.982505     -4.531091      3.916302
  N      -3.107635     -5.618825      5.314214
  C      -2.627604     -6.969218      4.990990
  C      -3.392226     -7.465698      3.783055
  H      -2.788266     -7.664882      5.825766
  H      -1.539004     -6.931235      4.801073
  H      -4.409239     -7.735985      4.090919
  H      -2.914333     -8.347168      3.324936
  H      -6.747974     -6.271155      1.836839
  H      -6.192450     -7.269428      3.189259
  H      -4.530372     -5.855745      1.026557
  H      -4.552171     -7.607311      1.394030
  H      -1.049646     -4.482249      1.365155
  H      -2.670252     -4.569679      0.657189
  H      -1.405623     -6.340564      2.811523
  H      -2.093012     -6.874887      1.254587
  C      -2.102682     -2.529363      2.690027
  C      -0.729209     -2.365109      2.922490
  C      -0.150240     -1.098761      3.023709
  C       1.280234     -0.906357      3.386613
  O       1.950270      0.026602      2.960501
  C       1.860270     -1.914910      4.384066
  O       1.235958     -2.742459      5.001816
  Cl      3.616703     -1.699772      4.627651
  C      -0.934373      0.049206      2.789314
  C      -2.289635     -0.085477      2.559797
  C      -2.902590     -1.357958      2.541923
  C      -4.342212     -1.474183      2.388217
  O      -5.062801     -2.410648      2.667603
  F      -4.931105     -0.348290      1.882304
  C      -6.931133     -4.617164      3.977851
  C      -7.023932     -4.657135      5.379655
  C      -8.061061     -4.036064      6.082389
  C      -8.166771     -4.080617      7.562381
  O      -9.228587     -3.908223      8.156828
  C      -6.863680     -4.225004      8.340711
  O      -5.751809     -3.972485      7.932716
  Cl     -7.112717     -4.743062     10.025920
  C      -9.089445     -3.403083      5.355644
  C      -9.026654     -3.362307      3.975400
  C      -7.956196     -3.938910      3.254792
  C      -7.998876     -3.699211      1.802401
  O      -8.861936     -3.141604      1.181500
  F      -6.889388     -4.150081      1.116825
  C      -2.685014     -5.088228      6.550733
  C      -1.870150     -3.952160      6.527276
  C      -1.438730     -3.325552      7.703264
  C      -0.644384     -2.071075      7.691074
  O       0.153454     -1.773137      8.576152
  C      -0.977454     -1.089766      6.571034
  O      -1.954778     -1.122302      5.857491
  Cl      0.193093      0.251565      6.449316
  C      -1.756985     -3.907480      8.943193
  C      -2.572745     -5.025659      8.990521
  C      -3.083608     -5.614959      7.814875
  C      -4.105523     -6.663532      7.916208
  O      -4.789175     -7.159504      7.058847
  F      -4.330898     -7.039281      9.225478
  H      -0.121775     -3.257207      3.069451
  H      -0.466732      1.031568      2.845676
  H      -2.911324      0.799003      2.427281
  H      -6.257882     -5.225574      5.908287
  H      -9.917348     -2.943495      5.895142
  H      -9.800905     -2.848874      3.404971
  H      -1.553362     -3.569964      5.556854
  H      -1.391553     -3.442855      9.858956
  H      -2.873349     -5.434150      9.953588
  N      -4.476496     -2.875676      5.381201
  H      -4.741859     -3.233935      6.308572
  H      -5.285436     -2.346912      5.041427
  H      -3.712495     -2.200202      5.526868
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.612365991078
  N      -2.632004     -3.824913      2.632525
  C      -2.101155     -4.717602      1.595868
  C      -2.201126     -6.151398      2.081987
  N      -3.501190     -6.362974      2.782037
  C      -4.625576     -6.597109      1.831970
  C      -5.936645     -6.390292      2.567726
  N      -5.788082     -5.208261      3.415894
  Mo     -3.983704     -4.531003      3.917656
  N      -3.109218     -5.619286      5.315503
  C      -2.629273     -6.969502      4.992248
  C      -3.393638     -7.465513      3.784179
  H      -2.790338     -7.665263      5.826873
  H      -1.540642     -6.931701      4.802633
  H      -4.410842     -7.735484      4.091697
  H      -2.915930     -8.347041      3.326074
  H      -6.747769     -6.270380      1.835931
  H      -6.193540     -7.268664      3.188846
  H      -4.529607     -5.855606      1.027070
  H      -4.551741     -7.607034      1.394924
  H      -1.049455     -4.481799      1.368245
  H      -2.669516     -4.569553      0.659025
  H      -1.406346     -6.340192      2.814638
  H      -2.092468     -6.874698      1.257226
  C      -2.103031     -2.529470      2.692578
  C      -0.729380     -2.365930      2.924152
  C      -0.149538     -1.099856      3.023488
  C       1.281194     -0.908166      3.385339
  O       1.951250      0.024797      2.959508
  C       1.859095     -1.913899      4.386675
  O       1.233168     -2.739466      5.005441
  Cl      3.615302     -1.699519      4.632189
  C      -0.932958      0.048452      2.788697
  C      -2.288415     -0.085571      2.560196
  C      -2.902113     -1.357704      2.543390
  C      -4.341826     -1.472982      2.389752
  O      -5.063114     -2.408791      2.669298
  F      -4.929916     -0.346742      1.883676
  C      -6.931655     -4.615836      3.976841
  C      -7.025341     -4.655471      5.378470
  C      -8.062639     -4.033487      6.080233
  C      -8.169906     -4.077791      7.560031
  O      -9.232089     -3.904642      8.153515
  C      -6.868267     -4.226523      8.339915
  O      -5.755057     -3.977733      7.933290
  Cl     -7.121479     -4.741790     10.025261
  C      -9.089933     -3.399815      5.352636
  C      -9.026094     -3.359288      3.972469
  C      -7.955560     -3.936818      3.252886
  C      -7.996511     -3.697016      1.800513
  O      -8.858940     -3.139768      1.178528
  F      -6.886631     -4.148768      1.116187
  C      -2.685020     -5.088605      6.551255
  C      -1.871888     -3.951455      6.526255
  C      -1.437279     -3.325660      7.701304
  C      -0.646859     -2.069011      7.686483
  O       0.158516     -1.771352      8.564748
  C      -0.987755     -1.089416      6.567462
  O      -1.972282     -1.120473      5.863815
  Cl      0.182576      0.250985      6.434937
  C      -1.749638     -3.909632      8.941718
  C      -2.563433     -5.029176      8.990632
  C      -3.078235     -5.617397      7.816166
  C      -4.097963     -6.667707      7.919607
  O      -4.780918     -7.166446      7.063406
  F      -4.315130     -7.049155      9.228564
  H      -0.121901     -3.258764      3.070889
  H      -0.464611      1.030512      2.843752
  H      -2.909610      0.799136      2.427192
  H      -6.260466     -5.224838      5.907833
  H      -9.917855     -2.939545      5.891445
  H      -9.799448     -2.845341      3.401368
  H      -1.559455     -3.567283      5.555126
  H      -1.381573     -3.445491      9.856628
  H      -2.859637     -5.439460      9.954248
  N      -4.477987     -2.876855      5.383312
  H      -4.744905     -3.235805      6.310033
  H      -5.286064     -2.347028      5.042951
  H      -3.713656     -2.202197      5.530453
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.612374575186
  N      -2.632745     -3.824797      2.634377
  C      -2.101038     -4.717213      1.597752
  C      -2.200992     -6.151177      2.083420
  N      -3.501440     -6.363325      2.782522
  C      -4.625326     -6.596731      1.831600
  C      -5.936918     -6.389773      2.566446
  N      -5.788557     -5.208126      3.415260
  Mo     -3.984259     -4.532056      3.918892
  N      -3.109560     -5.620779      5.316088
  C      -2.629569     -6.970907      4.992259
  C      -3.394075     -7.466412      3.784042
  H      -2.790734     -7.666768      5.826724
  H      -1.541007     -6.932990      4.802523
  H      -4.411303     -7.736615      4.091268
  H      -2.916175     -8.347583      3.325515
  H      -6.747454     -6.269213      1.834125
  H      -6.194421     -7.268257      3.187100
  H      -4.528412     -5.854962      1.027084
  H      -4.551589     -7.606514      1.394275
  H      -1.049250     -4.481040      1.370956
  H      -2.668960     -4.568901      0.660719
  H      -1.406715     -6.340083      2.816574
  H      -2.091648     -6.874132      1.258481
  C      -2.103627     -2.529488      2.694607
  C      -0.729806     -2.366676      2.925120
  C      -0.149178     -1.100941      3.023729
  C       1.281840     -0.910382      3.384719
  O       1.952628      0.021686      2.958206
  C       1.857777     -1.914221      4.389011
  O       1.230148     -2.737205      5.009561
  Cl      3.613807     -1.700838      4.636051
  C      -0.932018      0.047761      2.789167
  C      -2.287688     -0.085661      2.561589
  C      -2.902128     -1.357439      2.545405
  C      -4.342011     -1.471819      2.391973
  O      -5.063930     -2.407025      2.671590
  F      -4.929287     -0.345132      1.885859
  C      -6.931861     -4.615020      3.975888
  C      -7.025249     -4.654058      5.377563
  C      -8.061649     -4.030700      6.079330
  C      -8.169530     -4.075344      7.559065
  O      -9.231220     -3.897895      8.152168
  C      -6.868699     -4.227819      8.339117
  O      -5.754604     -3.982850      7.932435
  Cl     -7.123667     -4.740850     10.024775
  C      -9.088259     -3.395966      5.351600
  C      -9.024954     -3.356526      3.971419
  C      -7.955378     -3.935830      3.251839
  C      -7.996677     -3.697944      1.799259
  O      -8.859260     -3.141808      1.176559
  F      -6.886098     -4.149353      1.115771
  C      -2.684306     -5.090110      6.551432
  C      -1.873240     -3.951555      6.525209
  C      -1.437813     -3.325292      7.699595
  C      -0.651322     -2.066313      7.683390
  O       0.158253     -1.768038      8.557540
  C      -0.996633     -1.088483      6.564160
  O      -1.984416     -1.120101      5.865102
  Cl      0.172250      0.252551      6.426102
  C      -1.746629     -3.910284      8.940399
  C      -2.558512     -5.031160      8.990477
  C      -3.074754     -5.619676      7.816788
  C      -4.092865     -6.671401      7.921600
  O      -4.776004     -7.171349      7.066314
  F      -4.308794     -7.052105      9.230971
  H      -0.122239     -3.260038      3.071106
  H      -0.463114      1.029566      2.843622
  H      -2.908451      0.799319      2.428568
  H      -6.260712     -5.223989      5.906873
  H      -9.915537     -2.934570      5.890391
  H      -9.798047     -2.842302      3.400262
  H      -1.563642     -3.566103      5.553615
  H      -1.377933     -3.445641      9.854773
  H      -2.852319     -5.442113      9.954507
  N      -4.478056     -2.877962      5.385288
  H      -4.745506     -3.236154      6.312158
  H      -5.285855     -2.348100      5.044286
  H      -3.713749     -2.203223      5.531609
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.612409511052
  N      -2.631899     -3.824954      2.630797
  C      -2.101790     -4.717546      1.593656
  C      -2.200862     -6.151283      2.080296
  N      -3.500579     -6.362839      2.781349
  C      -4.625274     -6.598878      1.831982
  C      -5.936298     -6.392144      2.568187
  N      -5.788432     -5.209353      3.415671
  Mo     -3.984021     -4.530240      3.916446
  N      -3.108601     -5.617928      5.314769
  C      -2.629078     -6.968608      4.992570
  C      -3.392550     -7.465018      3.784143
  H      -2.791284     -7.664085      5.827327
  H      -1.540210     -6.931554      4.804022
  H      -4.409734     -7.735511      4.091317
  H      -2.914290     -8.346491      3.326421
  H      -6.747638     -6.273199      1.836470
  H      -6.192669     -7.270334      3.189844
  H      -4.530232     -5.858623      1.025809
  H      -4.550871     -7.609437      1.396408
  H      -1.050417     -4.481552      1.364747
  H      -2.671208     -4.569964      0.657351
  H      -1.405469     -6.339679      2.812393
  H      -2.092660     -6.874841      1.255670
  C      -2.103093     -2.529318      2.691450
  C      -0.729621     -2.365031      2.923897
  C      -0.150677     -1.098594      3.024714
  C       1.279642     -0.905895      3.387848
  O       1.949487      0.027579      2.962693
  C       1.859251     -1.914419      4.385433
  O       1.234577     -2.742224      5.002456
  Cl      3.616090     -1.701483      4.627748
  C      -0.934862      0.049367      2.790643
  C      -2.290195     -0.085261      2.561749
  C      -2.903058     -1.357770      2.543533
  C      -4.342788     -1.473735      2.391022
  O      -5.063253     -2.410478      2.670358
  F      -4.932370     -0.347319      1.887318
  C      -6.932553     -4.617176      3.976173
  C      -7.026056     -4.656140      5.378018
  C      -8.063510     -4.034102      6.079641
  C      -8.170494     -4.076952      7.559600
  O      -9.233766     -3.909004      8.152715
  C      -6.868834     -4.222458      8.340291
  O      -5.755669     -3.972914      7.934080
  Cl     -7.122117     -4.737315     10.025895
  C      -9.091331     -3.401523      5.351810
  C      -9.027554     -3.361400      3.971637
  C      -7.956588     -3.938283      3.252146
  C      -7.997339     -3.697525      1.799903
  O      -8.861395     -3.143063      1.177660
  F      -6.886190     -4.146407      1.115620
  C      -2.684600     -5.086917      6.550653
  C      -1.868749     -3.951606      6.526125
  C      -1.434464     -3.326056      7.701507
  C      -0.639241     -2.072236      7.687325
  O       0.162634     -1.775561      8.569017
  C      -0.977296     -1.090014      6.569483
  O      -1.958766     -1.120913      5.861632
  Cl      0.193587      0.250329      6.442746
  C      -1.750522     -3.908091      8.941859
  C      -2.566492     -5.026115      8.990281
  C      -3.080179     -5.614349      7.815389
  C      -4.101643     -6.663102      7.918123
  O      -4.785372     -7.160037      7.061508
  F      -4.316716     -7.047894      9.226414
  H      -0.122056     -3.257406      3.070246
  H      -0.467190      1.031702      2.846861
  H      -2.911975      0.799200      2.429705
  H      -6.261240     -5.225242      5.907608
  H      -9.919349     -2.941176      5.890439
  H      -9.801048     -2.847706      3.400447
  H      -1.553343     -3.569254      5.555318
  H      -1.382819     -3.444227      9.857078
  H      -2.865019     -5.435193      9.953726
  N      -4.479771     -2.877853      5.383811
  H      -4.745334     -3.238160      6.310385
  H      -5.289192     -2.349165      5.044798
  H      -3.716187     -2.202380      5.531332
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.612427973526
  N      -2.632102     -3.824477      2.629869
  C      -2.101854     -4.716840      1.592394
  C      -2.200041     -6.150652      2.078999
  N      -3.499727     -6.362901      2.780322
  C      -4.624438     -6.599312      1.830853
  C      -5.935671     -6.392884      2.566877
  N      -5.788337     -5.210325      3.414967
  Mo     -3.983734     -4.530598      3.915750
  N      -3.107884     -5.618121      5.314127
  C      -2.628215     -6.969002      4.991853
  C      -3.391229     -7.465393      3.782949
  H      -2.790729     -7.664633      5.826394
  H      -1.539271     -6.931875      4.803719
  H      -4.408364     -7.736589      4.089687
  H      -2.912330     -8.346444      3.324996
  H      -6.746894     -6.273820      1.835006
  H      -6.192004     -7.271333      3.188209
  H      -4.529414     -5.859298      1.024440
  H      -4.549802     -7.609999      1.395544
  H      -1.050730     -4.480282      1.363022
  H      -2.671830     -4.569596      0.656374
  H      -1.404421     -6.338636      2.810937
  H      -2.091644     -6.874146      1.254306
  C      -2.103475     -2.528666      2.691000
  C      -0.730013     -2.364307      2.923585
  C      -0.151291     -1.097868      3.026030
  C       1.279185     -0.905105      3.388828
  O       1.949183      0.027816      2.962518
  C       1.861155     -1.916406      4.382365
  O       1.237900     -2.745112      4.999686
  Cl      3.618705     -1.704671      4.620267
  C      -0.935924      0.050099      2.793241
  C      -2.291315     -0.084577      2.564380
  C      -2.903972     -1.357184      2.544890
  C      -4.343852     -1.473280      2.393367
  O      -5.063934     -2.410520      2.672323
  F      -4.934105     -0.346412      1.891451
  C      -6.932860     -4.618837      3.975748
  C      -7.025272     -4.657403      5.377816
  C      -8.062282     -4.035619      6.080238
  C      -8.168286     -4.078684      7.560395
  O      -9.231547     -3.911364      8.153841
  C      -6.865758     -4.220061      8.340170
  O      -5.753303     -3.969534      7.932537
  Cl     -7.116150     -4.734373     10.026487
  C      -9.091070     -3.403762      5.353062
  C      -9.028687     -3.364347      3.972826
  C      -7.958028     -3.940945      3.252502
  C      -8.000725     -3.701427      1.800118
  O      -8.867008     -3.150140      1.178096
  F      -6.887833     -4.145784      1.115558
  C      -2.684309     -5.086928      6.550307
  C      -1.866679     -3.952770      6.526119
  C      -1.434413     -3.326129      7.701773
  C      -0.635478     -2.074405      7.688710
  O       0.160022     -1.776950      8.575881
  C      -0.968080     -1.090924      6.570059
  O      -1.943828     -1.123851      5.854472
  Cl      0.202163      0.250591      6.451549
  C      -1.755274     -3.905416      8.942180
  C      -2.572983     -5.022186      8.990210
  C      -3.083882     -5.611871      7.814839
  C      -4.107567     -6.658720      7.917004
  O      -4.793317     -7.152702      7.060260
  F      -4.328107     -7.038673      9.225798
  H      -0.122643     -3.256518      3.068721
  H      -0.468494      1.032531      2.850444
  H      -2.913294      0.799948      2.433449
  H      -6.259577     -5.225830      5.906836
  H      -9.918874     -2.943560      5.892218
  H      -9.803071     -2.851343      3.402144
  H      -1.548024     -3.572547      5.555607
  H      -1.389537     -3.440640      9.857758
  H      -2.875107     -5.429012      9.953529
  N      -4.479775     -2.878087      5.384492
  H      -4.743467     -3.238246      6.311591
  H      -5.290718     -2.351267      5.046335
  H      -3.717125     -2.201189      5.530311
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.612507549058
  N      -2.633234     -3.824998      2.631632
  C      -2.102348     -4.717523      1.594681
  C      -2.200814     -6.151230      2.081972
  N      -3.501079     -6.362846      2.782114
  C      -4.624919     -6.599851      1.831697
  C      -5.936981     -6.392174      2.566378
  N      -5.789843     -5.209081      3.414031
  Mo     -3.985800     -4.530278      3.917117
  N      -3.109818     -5.618308      5.315383
  C      -2.631234     -6.969537      4.994000
  C      -3.393720     -7.465415      3.784853
  H      -2.795483     -7.664579      5.828805
  H      -1.542138     -6.933773      4.806848
  H      -4.411153     -7.736289      4.090886
  H      -2.914874     -8.346546      3.327196
  H      -6.747152     -6.272797      1.833497
  H      -6.194681     -7.270131      3.187769
  H      -4.528825     -5.860962      1.024441
  H      -4.550115     -7.611069      1.397803
  H      -1.051101     -4.480975      1.365817
  H      -2.671912     -4.570486      0.658400
  H      -1.405962     -6.339176      2.814774
  H      -2.091858     -6.875023      1.257710
  C      -2.103511     -2.529769      2.693712
  C      -0.729934     -2.366716      2.925775
  C      -0.149814     -1.100788      3.025886
  C       1.280311     -0.909702      3.389962
  O       1.951740      0.023083      2.965945
  C       1.855334     -1.916132      4.392074
  O       1.226899     -2.740290      5.010222
  Cl      3.612157     -1.707579      4.637147
  C      -0.932877      0.047841      2.791827
  C      -2.288496     -0.085615      2.564156
  C      -2.902563     -1.357514      2.546143
  C      -4.342674     -1.471687      2.395341
  O      -5.064004     -2.407790      2.674868
  F      -4.931758     -0.343908      1.894223
  C      -6.934056     -4.616025      3.973653
  C      -7.027210     -4.653788      5.375730
  C      -8.063875     -4.029831      6.076873
  C      -8.172206     -4.072201      7.556795
  O      -9.236335     -3.904785      8.148565
  C      -6.872332     -4.222354      8.339168
  O      -5.757162     -3.980622      7.933592
  Cl     -7.130402     -4.730167     10.026165
  C      -9.090812     -3.396444      5.348385
  C      -9.027343     -3.357854      3.968193
  C      -7.957160     -3.936592      3.249119
  C      -7.997389     -3.697164      1.796767
  O      -8.863273     -3.147640      1.172804
  F      -6.883830     -4.142922      1.114180
  C      -2.683406     -5.086704      6.550242
  C      -1.869742     -3.949797      6.523450
  C      -1.432611     -3.324317      7.697650
  C      -0.641999     -2.067650      7.680758
  O       0.169742     -1.772600      8.553719
  C      -0.989268     -1.085694      6.565259
  O      -1.978393     -1.114557      5.867973
  Cl      0.181130      0.253648      6.428303
  C      -1.742174     -3.908181      8.938691
  C      -2.555410     -5.028173      8.989270
  C      -3.072812     -5.615989      7.815877
  C      -4.091121     -6.667495      7.921216
  O      -4.776326     -7.165357      7.066463
  F      -4.292845     -7.062281      9.228551
  H      -0.122646     -3.260112      3.071522
  H      -0.464293      1.029715      2.847641
  H      -2.909539      0.799372      2.432551
  H      -6.263322     -5.223694      5.905718
  H      -9.918154     -2.934494      5.886578
  H      -9.800261     -2.843744      3.396690
  H      -1.559042     -3.565516      5.551808
  H      -1.372182     -3.444275      9.852919
  H      -2.849003     -5.438947      9.953451
  N      -4.482182     -2.879987      5.387625
  H      -4.747604     -3.241421      6.313837
  H      -5.292388     -2.351985      5.049199
  H      -3.719203     -2.204089      5.535476
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.475332502459
  N      -2.635738     -3.823757      2.633323
  C      -2.102515     -4.715766      1.596923
  C      -2.199615     -6.149483      2.084503
  N      -3.501056     -6.362409      2.782242
  C      -4.622988     -6.598720      1.829005
  C      -5.936975     -6.390043      2.560226
  N      -5.790774     -5.208406      3.410445
  Mo     -3.987189     -4.531655      3.918358
  N      -3.111665     -5.620921      5.316071
  C      -2.633596     -6.972443      4.994187
  C      -3.394734     -7.466683      3.783446
  H      -2.799921     -7.667704      5.828304
  H      -1.544319     -6.937423      4.808548
  H      -4.412561     -7.738723      4.087126
  H      -2.914527     -8.346507      3.324829
  H      -6.744727     -6.267927      1.825131
  H      -6.197724     -7.268513      3.179519
  H      -4.523861     -5.860594      1.021479
  H      -4.547943     -7.610279      1.396067
  H      -1.051514     -4.477510      1.368915
  H      -2.671948     -4.569724      0.660461
  H      -1.406062     -6.336483      2.818928
  H      -2.088508     -6.873247      1.260567
  C      -2.104345     -2.529414      2.698123
  C      -0.730348     -2.369741      2.928873
  C      -0.147081     -1.105327      3.029281
  C       1.283746     -0.918445      3.392111
  O       1.958579      0.010864      2.965878
  C       1.854636     -1.924232      4.397096
  O       1.221768     -2.741101      5.020628
  Cl      3.612485     -1.724253      4.639757
  C      -0.927793      0.045158      2.796753
  C      -2.284163     -0.085192      2.571451
  C      -2.901318     -1.355601      2.553033
  C      -4.342251     -1.465872      2.405258
  O      -5.065428     -2.400565      2.684372
  F      -4.929560     -0.335054      1.908626
  C      -6.935315     -4.615933      3.970387
  C      -7.026315     -4.653215      5.372807
  C      -8.061344     -4.028236      6.075174
  C      -8.170284     -4.073459      7.555188
  O      -9.234712     -3.903935      8.145979
  C      -6.870904     -4.223059      8.337035
  O      -5.754739     -3.989885      7.928709
  Cl     -7.128709     -4.720025     10.027385
  C      -9.088423     -3.393749      5.347624
  C      -9.027708     -3.357027      3.967362
  C      -7.959300     -3.937556      3.247024
  C      -8.002544     -3.702730      1.794236
  O      -8.873133     -3.162453      1.168852
  F      -6.883575     -4.138062      1.113443
  C      -2.682063     -5.088350      6.549391
  C      -1.872203     -3.948700      6.518817
  C      -1.434703     -3.320201      7.691118
  C      -0.650595     -2.059417      7.670862
  O       0.166006     -1.761895      8.538247
  C      -1.005128     -1.080164      6.554746
  O      -1.997899     -1.112546      5.862740
  Cl      0.160928      0.261412      6.410529
  C      -1.738877     -3.903524      8.933647
  C      -2.547974     -5.026365      8.987737
  C      -3.066707     -5.616988      7.816407
  C      -4.082074     -6.671158      7.925972
  O      -4.774152     -7.165752      7.075011
  F      -4.277022     -7.066646      9.233998
  H      -0.124398     -3.265417      3.071381
  H      -0.456921      1.025926      2.852274
  H      -2.903271      0.801329      2.441373
  H      -6.261799     -5.223250      5.901830
  H      -9.914677     -2.930847      5.886609
  H      -9.801486     -2.843313      3.396736
  H      -1.566254     -3.563580      5.545890
  H      -1.369138     -3.436828      9.846521
  H      -2.838109     -5.436565      9.953155
  N      -4.482801     -2.881893      5.394182
  H      -4.746248     -3.243745      6.320715
  H      -5.295201     -2.356658      5.056862
  H      -3.721367     -2.204174      5.539716
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.612396648862
  N      -2.641098     -3.820955      2.642331
  C      -2.098072     -4.712286      1.609605
  C      -2.194016     -6.145895      2.097893
  N      -3.501469     -6.361441      2.784009
  C      -4.614997     -6.592585      1.818411
  C      -5.936648     -6.379441      2.535162
  N      -5.793883     -5.203667      3.395247
  Mo     -3.991900     -4.536186      3.923789
  N      -3.123228     -5.632060      5.321182
  C      -2.647883     -6.984997      4.997817
  C      -3.402682     -7.472024      3.779878
  H      -2.823571     -7.681278      5.828806
  H      -1.557628     -6.953630      4.819402
  H      -4.422893     -7.746349      4.073318
  H      -2.918410     -8.348132      3.318883
  H      -6.734332     -6.246536      1.791031
  H      -6.210074     -7.259876      3.145838
  H      -4.502738     -5.855961      1.011434
  H      -4.539638     -7.604710      1.387265
  H      -1.046892     -4.469728      1.387688
  H      -2.663865     -4.568798      0.670718
  H      -1.407123     -6.330735      2.839924
  H      -2.074348     -6.869743      1.275454
  C      -2.104925     -2.529201      2.714177
  C      -0.729575     -2.379903      2.939866
  C      -0.136259     -1.120263      3.038490
  C       1.296995     -0.945966      3.395486
  O       1.981329     -0.027335      2.961292
  C       1.855834     -1.947198      4.411333
  O       1.210117     -2.739983      5.053255
  Cl      3.616353     -1.771179      4.647163
  C      -0.909598      0.035712      2.809188
  C      -2.268318     -0.085170      2.592214
  C      -2.895286     -1.350872      2.574775
  C      -4.338608     -1.448887      2.435204
  O      -5.068251     -2.378543      2.713227
  F      -4.919270     -0.309150      1.950238
  C      -6.939701     -4.615684      3.958562
  C      -7.022567     -4.654808      5.362127
  C      -8.052324     -4.029224      6.070697
  C      -8.161861     -4.087393      7.550836
  O      -9.226358     -3.912055      8.140258
  C      -6.862796     -4.234314      8.329173
  O      -5.745065     -4.022257      7.912238
  Cl     -7.116176     -4.703514     10.028284
  C      -9.079949     -3.388652      5.348668
  C      -9.028109     -3.352570      3.968281
  C      -7.966619     -3.937944      3.241352
  C      -8.017301     -3.708180      1.788398
  O      -8.891513     -3.170502      1.163896
  F      -6.889784     -4.124551      1.108848
  C      -2.681404     -5.095279      6.548395
  C      -1.886135     -3.945440      6.503070
  C      -1.446481     -3.305016      7.667558
  C      -0.686973     -2.029263      7.633831
  O       0.146680     -1.721235      8.480650
  C      -1.067040     -1.061947      6.514130
  O      -2.072742     -1.106798      5.841366
  Cl      0.083978      0.287014      6.342017
  C      -1.729065     -3.886240      8.915892
  C      -2.522197     -5.019730      8.983943
  C      -3.047061     -5.621227      7.821048
  C      -4.051069     -6.685048      7.947692
  O      -4.769255     -7.168447      7.112517
  F      -4.218936     -7.082692      9.258454
  H      -0.127797     -3.282834      3.073291
  H      -0.431401      1.013000      2.861713
  H      -2.881248      0.805947      2.465342
  H      -6.255120     -5.225676      5.886392
  H      -9.902189     -2.924005      5.892069
  H      -9.804110     -2.837024      3.402619
  H      -1.598747     -3.557977      5.524983
  H      -1.359293     -3.408940      9.823138
  H      -2.798146     -5.427765      9.954248
  N      -4.485162     -2.886823      5.415696
  H      -4.742759     -3.247645      6.343970
  H      -5.304030     -2.371017      5.079928
  H      -3.727995     -2.203616      5.550951
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.612636269605
  N      -2.632805     -3.824708      2.632721
  C      -2.099562     -4.718289      1.597587
  C      -2.199178     -6.151614      2.086192
  N      -3.501565     -6.361914      2.783481
  C      -4.623482     -6.597534      1.829921
  C      -5.937421     -6.389960      2.561389
  N      -5.791035     -5.208496      3.411736
  Mo     -3.986818     -4.529997      3.917322
  N      -3.112688     -5.618463      5.317102
  C      -2.635493     -6.970515      4.996378
  C      -3.397125     -7.465393      3.785953
  H      -2.801526     -7.665378      5.830926
  H      -1.546189     -6.935898      4.810472
  H      -4.415396     -7.735297      4.089965
  H      -2.918340     -8.346624      3.328588
  H      -6.745357     -6.268570      1.826462
  H      -6.197490     -7.268675      3.180638
  H      -4.524809     -5.858034      1.023577
  H      -4.548011     -7.608386      1.395449
  H      -1.047938     -4.481939      1.370489
  H      -2.667511     -4.572315      0.660224
  H      -1.406285     -6.338712      2.821278
  H      -2.088473     -6.876405      1.263104
  C      -2.102794     -2.529220      2.694507
  C      -0.729031     -2.366339      2.925375
  C      -0.148440     -1.100444      3.022704
  C       1.281936     -0.909106      3.385213
  O       1.952309      0.024742      2.961855
  C       1.856237     -1.912866      4.390106
  O       1.227212     -2.736192      5.008827
  Cl      3.612151     -1.702221      4.638105
  C      -0.931532      0.047855      2.787493
  C      -2.287491     -0.085458      2.562104
  C      -2.901955     -1.357174      2.546586
  C      -4.342337     -1.470764      2.397972
  O      -5.063820     -2.406562      2.678015
  F      -4.931601     -0.342553      1.898208
  C      -6.935785     -4.616148      3.971836
  C      -7.027225     -4.651977      5.373556
  C      -8.063854     -4.028882      6.075257
  C      -8.171741     -4.073172      7.555253
  O      -9.235460     -3.904082      8.147269
  C      -6.871682     -4.224271      8.336435
  O      -5.756264     -3.987055      7.928829
  Cl     -7.129158     -4.724701     10.025793
  C      -9.092068     -3.396791      5.347645
  C      -9.030514     -3.360073      3.967452
  C      -7.960863     -3.939158      3.247883
  C      -8.002968     -3.701756      1.795290
  O      -8.871427     -3.156190      1.170687
  F      -6.885979     -4.140404      1.113456
  C      -2.685522     -5.086639      6.551840
  C      -1.872277     -3.949223      6.524618
  C      -1.432984     -3.325075      7.698588
  C      -0.641533     -2.068844      7.682242
  O       0.172446     -1.776356      8.553922
  C      -0.985042     -1.086945      6.565701
  O      -1.974167     -1.113674      5.868263
  Cl      0.187575      0.249908      6.430154
  C      -1.740614     -3.909945      8.939652
  C      -2.553123     -5.030379      8.990596
  C      -3.072047     -5.617381      7.817491
  C      -4.088817     -6.670288      7.923766
  O      -4.779008     -7.163919      7.070658
  F      -4.281298     -7.072887      9.229974
  H      -0.122500     -3.260172      3.072345
  H      -0.462720      1.029712      2.841214
  H      -2.908325      0.799568      2.430122
  H      -6.261462     -5.219619      5.903206
  H      -9.919270     -2.935148      5.886251
  H      -9.804536     -2.847454      3.396172
  H      -1.563943     -3.563585      5.552720
  H      -1.369489     -3.446712      9.853713
  H      -2.844914     -5.442196      9.954845
  N      -4.484024     -2.875631      5.390849
  H      -4.742352     -3.235752      6.319388
  H      -5.299628     -2.355046      5.054228
  H      -3.724455     -2.194565      5.530331
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.612680028443
  N      -2.635915     -3.823053      2.629057
  C      -2.100058     -4.717518      1.596156
  C      -2.196942     -6.149946      2.087793
  N      -3.500068     -6.360618      2.783818
  C      -4.620264     -6.598257      1.828539
  C      -5.935719     -6.389859      2.557165
  N      -5.790642     -5.208344      3.407503
  Mo     -3.987575     -4.529369      3.915502
  N      -3.114441     -5.616554      5.317364
  C      -2.638584     -6.969548      4.998996
  C      -3.397172     -7.464139      3.786571
  H      -2.808456     -7.663844      5.833351
  H      -1.548612     -6.937031      4.816661
  H      -4.416159     -7.734439      4.087893
  H      -2.917135     -8.345124      3.330008
  H      -6.741745     -6.267790      1.820209
  H      -6.198078     -7.268408      3.175711
  H      -4.520243     -5.860807      1.020519
  H      -4.543512     -7.610107      1.396582
  H      -1.049072     -4.479185      1.368542
  H      -2.668252     -4.575222      0.658367
  H      -1.404666     -6.333788      2.824378
  H      -2.083991     -6.876549      1.266589
  C      -2.104678     -2.528201      2.693286
  C      -0.730774     -2.366607      2.924637
  C      -0.149254     -1.101315      3.024151
  C       1.281400     -0.911132      3.386392
  O       1.952583      0.021871      2.962384
  C       1.857964     -1.919401      4.385580
  O       1.229710     -2.742475      5.005456
  Cl      3.615803     -1.715287      4.624391
  C      -0.931832      0.047842      2.791257
  C      -2.288091     -0.084087      2.566822
  C      -2.903453     -1.355341      2.548582
  C      -4.344305     -1.467109      2.402237
  O      -5.066349     -2.402524      2.682002
  F      -4.933372     -0.336675      1.906940
  C      -6.936325     -4.618880      3.969367
  C      -7.025901     -4.655269      5.371253
  C      -8.062916     -4.034406      6.074475
  C      -8.169753     -4.080272      7.554686
  O      -9.235253     -3.921783      8.146616
  C      -6.868532     -4.222083      8.335208
  O      -5.753812     -3.985808      7.924924
  Cl     -7.122491     -4.714087     10.027824
  C      -9.093216     -3.404104      5.348340
  C      -9.033129     -3.366171      3.968094
  C      -7.963095     -3.942749      3.247051
  C      -8.006104     -3.702866      1.794920
  O      -8.876551     -3.158647      1.171193
  F      -6.887909     -4.136847      1.112071
  C      -2.686916     -5.083435      6.551536
  C      -1.870995     -3.947832      6.524240
  C      -1.432698     -3.322940      7.698294
  C      -0.636435     -2.069527      7.682565
  O       0.174106     -1.778386      8.557819
  C      -0.973101     -1.086155      6.564893
  O      -1.958151     -1.112219      5.861814
  Cl      0.203104      0.247531      6.434478
  C      -1.744448     -3.905005      8.939618
  C      -2.558730     -5.024162      8.990544
  C      -3.075965     -5.611993      7.817170
  C      -4.094840     -6.663093      7.923306
  O      -4.790618     -7.150113      7.070999
  F      -4.281758     -7.071826      9.228281
  H      -0.125413     -3.260996      3.070607
  H      -0.462299      1.029297      2.846371
  H      -2.908358      0.801710      2.437322
  H      -6.258542     -5.221497      5.900057
  H      -9.920807     -2.944331      5.887990
  H      -9.808510     -2.854238      3.398007
  H      -1.559631     -3.564596      5.552455
  H      -1.374468     -3.441184      9.853857
  H      -2.853270     -5.434187      9.954749
  N      -4.485100     -2.874435      5.392852
  H      -4.740498     -3.236625      6.321283
  H      -5.303558     -2.357364      5.057883
  H      -3.727831     -2.190815      5.531113
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.612740912188
  N      -2.634059     -3.823374      2.628567
  C      -2.098863     -4.718993      1.596208
  C      -2.198360     -6.151416      2.087871
  N      -3.501825     -6.359925      2.784290
  C      -4.623176     -6.594632      1.829351
  C      -5.937609     -6.386938      2.559582
  N      -5.789987     -5.206488      3.411001
  Mo     -3.986023     -4.528833      3.915291
  N      -3.113935     -5.615944      5.317569
  C      -2.636909     -6.968146      4.997322
  C      -3.398937     -7.463556      3.786931
  H      -2.802186     -7.663053      5.831893
  H      -1.547594     -6.933752      4.811056
  H      -4.417585     -7.732240      4.090709
  H      -2.920833     -8.345255      3.329898
  H      -6.744505     -6.263717      1.823792
  H      -6.199692     -7.265948      3.177534
  H      -4.523684     -5.854263      1.023940
  H      -4.547286     -7.605021      1.394019
  H      -1.047246     -4.482561      1.369305
  H      -2.665860     -4.576009      0.657819
  H      -1.406420     -6.335986      2.824707
  H      -2.086450     -6.878563      1.267059
  C      -2.101876     -2.528693      2.692382
  C      -0.727712     -2.367539      2.922961
  C      -0.145502     -1.102443      3.019246
  C       1.285366     -0.913134      3.380602
  O       1.955443      0.022223      2.960180
  C       1.857185     -1.915763      4.387770
  O       1.226016     -2.737140      5.006851
  Cl      3.612726     -1.706298      4.638666
  C      -0.927341      0.046783      2.784679
  C      -2.283631     -0.084760      2.560482
  C      -2.899606     -1.355720      2.545195
  C      -4.340142     -1.467686      2.397059
  O      -5.062537     -2.402754      2.676320
  F      -4.927813     -0.338876      1.896473
  C      -6.935049     -4.616409      3.973534
  C      -7.027402     -4.654236      5.374111
  C      -8.067150     -4.036855      6.076028
  C      -8.175538     -4.087497      7.555804
  O      -9.240457     -3.926743      8.147845
  C      -6.873688     -4.229907      8.335414
  O      -5.759784     -3.991723      7.924394
  Cl     -7.126920     -4.718952     10.029113
  C      -9.097270     -3.407224      5.349566
  C      -9.034394     -3.367183      3.969504
  C      -7.962106     -3.941353      3.250102
  C      -8.003989     -3.701718      1.797908
  O      -8.872989     -3.156192      1.174024
  F      -6.886887     -4.138210      1.115434
  C      -2.687695     -5.083618      6.552381
  C      -1.873395     -3.946965      6.525628
  C      -1.432676     -3.324179      7.699656
  C      -0.639703     -2.069142      7.684023
  O       0.172626     -1.777115      8.557541
  C      -0.979213     -1.087626      6.566453
  O      -1.969670     -1.110814      5.870735
  Cl      0.197486      0.245220      6.429785
  C      -1.740418     -3.909449      8.940608
  C      -2.554412     -5.028725      8.991286
  C      -3.074848     -5.614109      7.818007
  C      -4.095010     -6.663680      7.924695
  O      -4.793552     -7.148472      7.073310
  F      -4.278603     -7.075318      9.229259
  H      -0.122924     -3.262302      3.070887
  H      -0.457314      1.028057      2.838109
  H      -2.903360      0.801121      2.429252
  H      -6.259361     -5.218726      5.903858
  H      -9.927164     -2.950715      5.888392
  H      -9.809640     -2.856389      3.398283
  H      -1.565449     -3.560878      5.553723
  H      -1.368632     -3.446789      9.854656
  H      -2.847010     -5.440387      9.955366
  N      -4.481360     -2.867069      5.390572
  H      -4.733921     -3.229927      6.319439
  H      -5.300734     -2.351045      5.056608
  H      -3.724646     -2.182668      5.527642
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.612702300705
  N      -2.644951     -3.802627      2.622498
  C      -2.103301     -4.704941      1.587738
  C      -2.192191     -6.143705      2.079815
  N      -3.497779     -6.359138      2.786118
  C      -4.625939     -6.596290      1.826782
  C      -5.941757     -6.385103      2.558196
  N      -5.785033     -5.202009      3.417497
  Mo     -3.982999     -4.524509      3.925445
  N      -3.112497     -5.621253      5.332974
  C      -2.625677     -6.977433      5.000501
  C      -3.385030     -7.476700      3.783078
  H      -2.780383     -7.678995      5.829705
  H      -1.536731     -6.934599      4.811867
  H      -4.401585     -7.754303      4.085527
  H      -2.901171     -8.350792      3.318786
  H      -6.747480     -6.254649      1.821951
  H      -6.210879     -7.263754      3.173276
  H      -4.527891     -5.852075      1.024975
  H      -4.548006     -7.604526      1.387993
  H      -1.054507     -4.461649      1.355029
  H      -2.674054     -4.570258      0.650382
  H      -1.397031     -6.321797      2.815504
  H      -2.079690     -6.872192      1.260671
  C      -2.102393     -2.505161      2.686336
  C      -0.724636     -2.366574      2.913916
  C      -0.119133     -1.113923      3.009157
  C       1.316188     -0.956539      3.365298
  O       2.007389     -0.038920      2.940225
  C       1.863285     -1.974031      4.369388
  O       1.207788     -2.772251      4.994139
  Cl      3.623688     -1.814399      4.615956
  C      -0.879707      0.049058      2.779216
  C      -2.238587     -0.058037      2.557816
  C      -2.880804     -1.316310      2.539792
  C      -4.326590     -1.386461      2.387274
  O      -5.077796     -2.298131      2.657366
  F      -4.874541     -0.237931      1.881959
  C      -6.941469     -4.621820      3.984059
  C      -7.045425     -4.661160      5.377199
  C      -8.099875     -4.065444      6.072400
  C      -8.205378     -4.141155      7.550868
  O      -9.271555     -4.015490      8.147805
  C      -6.887508     -4.242403      8.305951
  O      -5.789408     -3.975972      7.870578
  Cl     -7.092602     -4.733519     10.008357
  C      -9.133089     -3.445115      5.346818
  C      -9.057200     -3.394406      3.967486
  C      -7.972206     -3.954294      3.256548
  C      -8.005046     -3.713240      1.804596
  O      -8.864552     -3.151785      1.178807
  F      -6.879066     -4.133056      1.130588
  C      -2.680303     -5.094786      6.573046
  C      -1.877654     -3.950553      6.538631
  C      -1.438379     -3.316461      7.704107
  C      -0.673161     -2.047020      7.670855
  O       0.136048     -1.727276      8.538600
  C      -1.038475     -1.089326      6.542226
  O      -2.035295     -1.145716      5.856045
  Cl      0.114441      0.256845      6.364086
  C      -1.728642     -3.900576      8.950394
  C      -2.529927     -5.028372      9.011177
  C      -3.056565     -5.622264      7.843917
  C      -4.077341     -6.669906      7.968875
  O      -4.803801     -7.140782      7.133226
  F      -4.240240     -7.078511      9.276498
  H      -0.135977     -3.276588      3.059207
  H      -0.392011      1.021537      2.832000
  H      -2.840190      0.840211      2.428318
  H      -6.271499     -5.212553      5.913282
  H      -9.974898     -3.006290      5.881540
  H      -9.832936     -2.891285      3.390646
  H      -1.585641     -3.560312      5.562531
  H      -1.358992     -3.426399      9.859123
  H      -2.815179     -5.436971      9.978648
  N      -4.486240     -2.818245      5.432570
  H      -4.734830     -3.205294      6.352272
  H      -5.311406     -2.312248      5.098983
  H      -3.746789     -2.121420      5.590508
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.614346079406
  N      -2.653421     -3.805910      2.619053
  C      -2.116250     -4.708924      1.586980
  C      -2.198593     -6.143805      2.084281
  N      -3.496966     -6.363840      2.793112
  C      -4.624163     -6.616400      1.843672
  C      -5.938387     -6.398823      2.576766
  N      -5.792795     -5.204000      3.417333
  Mo     -3.991887     -4.516941      3.925727
  N      -3.113090     -5.605454      5.332295
  C      -2.630465     -6.962226      5.014847
  C      -3.381992     -7.467487      3.799994
  H      -2.796753     -7.655247      5.851284
  H      -1.540410     -6.924319      4.834153
  H      -4.399069     -7.745080      4.101816
  H      -2.895007     -8.345036      3.344942
  H      -6.747436     -6.285102      1.841935
  H      -6.199097     -7.269629      3.206529
  H      -4.529875     -5.886059      1.028503
  H      -4.545690     -7.632001      1.421660
  H      -1.068616     -4.464209      1.351371
  H      -2.690598     -4.576742      0.651593
  H      -1.399760     -6.319290      2.816239
  H      -2.086830     -6.872146      1.264845
  C      -2.113920     -2.508995      2.671073
  C      -0.738352     -2.367156      2.910364
  C      -0.134869     -1.112594      3.012964
  C       1.299350     -0.944525      3.376205
  O       1.985685     -0.026960      2.943150
  C       1.859274     -1.944696      4.393894
  O       1.218395     -2.745924      5.029212
  Cl      3.622953     -1.774866      4.617891
  C      -0.896144      0.048651      2.776109
  C      -2.252652     -0.061684      2.542007
  C      -2.892866     -1.320654      2.516528
  C      -4.338457     -1.387068      2.353926
  O      -5.095357     -2.292965      2.629707
  F      -4.880789     -0.236080      1.848184
  C      -6.950000     -4.621100      3.973882
  C      -7.054760     -4.668742      5.374807
  C      -8.105786     -4.063819      6.073259
  C      -8.241955     -4.139647      7.551816
  O      -9.326013     -4.028502      8.120100
  C      -6.964996     -4.333108      8.363498
  O      -5.836975     -4.071481      8.010187
  Cl     -7.281020     -4.893667     10.025475
  C      -9.129365     -3.431279      5.340804
  C      -9.048648     -3.371750      3.961108
  C      -7.968601     -3.936408      3.246400
  C      -7.988718     -3.668098      1.797834
  O      -8.845814     -3.098391      1.173745
  F      -6.877498     -4.118524      1.116381
  C      -2.675392     -5.072270      6.565343
  C      -1.857942     -3.938924      6.526565
  C      -1.409473     -3.306766      7.692531
  C      -0.599284     -2.062534      7.659915
  O       0.234999     -1.783591      8.517405
  C      -0.935776     -1.078171      6.542094
  O      -1.949557     -1.066086      5.880586
  Cl      0.265099      0.230950      6.385585
  C      -1.713834     -3.881528      8.939613
  C      -2.532238     -4.997581      9.002333
  C      -3.058769     -5.592114      7.835813
  C      -4.076891     -6.643106      7.952896
  O      -4.747826     -7.163220      7.099979
  F      -4.234168     -7.069780      9.256183
  H      -0.149057     -3.271855      3.059619
  H      -0.410828      1.022453      2.832844
  H      -2.855496      0.835244      2.406713
  H      -6.290991     -5.236562      5.906914
  H      -9.968291     -2.984897      5.874333
  H      -9.817314     -2.853949      3.387177
  H      -1.551436     -3.564576      5.550388
  H      -1.332977     -3.415021      9.848164
  H      -2.819622     -5.402922      9.970695
  N      -4.496999     -2.840344      5.403887
  H      -4.761836     -3.214234      6.325068
  H      -5.313041     -2.321658      5.063690
  H      -3.748680     -2.150578      5.561740
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.614345561178
  N      -2.655498     -3.807810      2.598530
  C      -2.131776     -4.707989      1.561208
  C      -2.201979     -6.139606      2.060881
  N      -3.485709     -6.364409      2.785675
  C      -4.622053     -6.626948      1.856363
  C      -5.927137     -6.410382      2.603726
  N      -5.783139     -5.208889      3.428737
  Mo     -3.980207     -4.513266      3.918828
  N      -3.084696     -5.592500      5.317649
  C      -2.593421     -6.941606      5.001275
  C      -3.351002     -7.456253      3.796862
  H      -2.750794     -7.632716      5.841885
  H      -1.504788     -6.895016      4.813966
  H      -4.362969     -7.740105      4.110566
  H      -2.861614     -8.333233      3.342848
  H      -6.746385     -6.309446      1.878316
  H      -6.173271     -7.276548      3.245689
  H      -4.541915     -5.902055      1.034646
  H      -4.545861     -7.645395      1.440655
  H      -1.087377     -4.461668      1.313666
  H      -2.717306     -4.576071      0.632950
  H      -1.391945     -6.311332      2.781339
  H      -2.098134     -6.867576      1.239785
  C      -2.113959     -2.514442      2.644550
  C      -0.736584     -2.374102      2.872127
  C      -0.131954     -1.120967      2.978280
  C       1.304946     -0.961935      3.333656
  O       1.986239     -0.027211      2.930867
  C       1.873006     -2.005156      4.302595
  O       1.241539     -2.857312      4.877904
  Cl      3.639156     -1.844186      4.522710
  C      -0.895974      0.043128      2.765386
  C      -2.253649     -0.066706      2.536488
  C      -2.892208     -1.326200      2.500085
  C      -4.337442     -1.394178      2.335728
  O      -5.094549     -2.299918      2.611824
  F      -4.878614     -0.245627      1.824096
  C      -6.935941     -4.625685      3.986340
  C      -7.034998     -4.674314      5.390257
  C      -8.079421     -4.060965      6.091859
  C      -8.198754     -4.110301      7.571494
  O      -9.271595     -3.963211      8.153302
  C      -6.911413     -4.278232      8.376508
  O      -5.786754     -4.037943      7.998703
  Cl     -7.206107     -4.837954     10.042061
  C      -9.104810     -3.428081      5.360047
  C      -9.030313     -3.372721      3.979419
  C      -7.953992     -3.939651      3.260379
  C      -7.977831     -3.672817      1.811560
  O      -8.829745     -3.094386      1.192025
  F      -6.885122     -4.156390      1.122319
  C      -2.670784     -5.065158      6.560872
  C      -1.858869     -3.925852      6.556628
  C      -1.446492     -3.305403      7.744149
  C      -0.657394     -2.047140      7.754190
  O       0.115299     -1.750088      8.661377
  C      -1.014631     -1.035388      6.668492
  O      -1.984271     -1.067949      5.945058
  Cl      0.128117      0.335894      6.594957
  C      -1.777289     -3.900153      8.974750
  C      -2.587883     -5.022899      9.001967
  C      -3.081460     -5.604011      7.815347
  C      -4.100488     -6.656813      7.890361
  O      -4.757652     -7.156235      7.014536
  F      -4.331119     -7.062189      9.190154
  H      -0.146531     -3.275741      3.016484
  H      -0.411637      1.016824      2.832177
  H      -2.858982      0.830494      2.413997
  H      -6.272037     -5.245203      5.919868
  H      -9.937712     -2.973691      5.896446
  H      -9.799860     -2.852821      3.408186
  H      -1.529957     -3.535498      5.594030
  H      -1.423396     -3.442868      9.898947
  H      -2.896893     -5.442807      9.957618
  N      -4.476076     -2.851596      5.370532
  H      -4.740922     -3.216330      6.296044
  H      -5.288708     -2.324762      5.032439
  H      -3.719221     -2.166659      5.519293
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.613681376386
  N      -2.669179     -3.797887      2.630430
  C      -2.137367     -4.684071      1.586881
  C      -2.200938     -6.119852      2.070914
  N      -3.482750     -6.362017      2.787479
  C      -4.614840     -6.621324      1.856494
  C      -5.921482     -6.422390      2.603254
  N      -5.791856     -5.225987      3.433607
  Mo     -3.994989     -4.522768      3.936380
  N      -3.092213     -5.604828      5.323219
  C      -2.587580     -6.943496      4.996020
  C      -3.341216     -7.456354      3.790348
  H      -2.736032     -7.640896      5.832359
  H      -1.500143     -6.882335      4.806229
  H      -4.350704     -7.751093      4.102031
  H      -2.843144     -8.326241      3.332083
  H      -6.741564     -6.325213      1.878009
  H      -6.157981     -7.294216      3.241078
  H      -4.538670     -5.886513      1.043149
  H      -4.533285     -7.634777      1.429998
  H      -1.092543     -4.430105      1.348482
  H      -2.718653     -4.543251      0.657531
  H      -1.391922     -6.294410      2.791895
  H      -2.088728     -6.836986      1.241224
  C      -2.140777     -2.499784      2.680368
  C      -0.765517     -2.341735      2.913084
  C      -0.174663     -1.080128      3.004491
  C       1.260668     -0.900267      3.355576
  O       1.932321      0.033586      2.935564
  C       1.834729     -1.913354      4.351577
  O       1.202014     -2.727362      4.977273
  Cl      3.583990     -1.675868      4.633206
  C      -0.950397      0.073011      2.775518
  C      -2.305370     -0.055652      2.542574
  C      -2.928733     -1.322740      2.520798
  C      -4.370969     -1.409627      2.345461
  O      -5.121036     -2.321196      2.618862
  F      -4.917746     -0.273156      1.813994
  C      -6.948149     -4.648192      3.982333
  C      -7.056092     -4.695189      5.385114
  C      -8.100890     -4.073238      6.076313
  C      -8.200898     -4.084483      7.554631
  O      -9.257257     -3.889488      8.152252
  C      -6.888490     -4.170408      8.331346
  O      -5.787926     -3.896634      7.908141
  Cl     -7.117682     -4.652117     10.030493
  C      -9.124293     -3.445451      5.336105
  C      -9.044828     -3.401722      3.956006
  C      -7.962764     -3.970304      3.246566
  C      -7.980851     -3.724062      1.794747
  O      -8.816681     -3.137224      1.167665
  F      -6.880231     -4.212442      1.121129
  C      -2.679174     -5.082564      6.567375
  C      -1.831539     -3.970615      6.562145
  C      -1.392429     -3.368912      7.748708
  C      -0.559143     -2.141629      7.749557
  O       0.232263     -1.863100      8.646370
  C      -0.841859     -1.163158      6.614998
  O      -1.782666     -1.192539      5.854131
  Cl      0.426521      0.086281      6.443122
  C      -1.743452     -3.950332      8.979935
  C      -2.592224     -5.044497      9.008203
  C      -3.105827     -5.609979      7.822546
  C      -4.162337     -6.623949      7.898808
  O      -4.845471     -7.093542      7.026141
  F      -4.441645     -6.979252      9.204208
  H      -0.162779     -3.235007      3.066137
  H      -0.478074      1.052960      2.833193
  H      -2.921054      0.832362      2.406750
  H      -6.295299     -5.263270      5.921369
  H      -9.955885     -2.982372      5.866760
  H      -9.812409     -2.887032      3.377617
  H      -1.490520     -3.590396      5.598875
  H      -1.371531     -3.506011      9.903209
  H      -2.914581     -5.452448      9.964576
  N      -4.506592     -2.878952      5.370800
  H      -4.781837     -3.236758      6.296485
  H      -5.312173     -2.346274      5.024271
  H      -3.744655     -2.199106      5.520946
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.614779025459
  N      -2.669747     -3.805266      2.612510
  C      -2.145242     -4.695829      1.567416
  C      -2.209997     -6.131754      2.055723
  N      -3.490142     -6.367587      2.782807
  C      -4.629769     -6.626945      1.857624
  C      -5.931099     -6.421584      2.611135
  N      -5.788908     -5.220203      3.434135
  Mo     -3.988838     -4.526257      3.926331
  N      -3.086081     -5.603742      5.316453
  C      -2.582371     -6.944728      4.989192
  C      -3.344660     -7.461892      3.788149
  H      -2.723323     -7.641161      5.827185
  H      -1.495806     -6.885059      4.792133
  H      -4.352341     -7.754300      4.107211
  H      -2.851054     -8.334201      3.329231
  H      -6.754999     -6.325198      1.889956
  H      -6.167917     -7.289649      3.254356
  H      -4.557245     -5.894388      1.041990
  H      -4.553301     -7.641674      1.432774
  H      -1.101433     -4.444947      1.320870
  H      -2.731645     -4.557503      0.640557
  H      -1.396575     -6.305005      2.772277
  H      -2.104295     -6.852977      1.228495
  C      -2.129742     -2.511522      2.672524
  C      -0.754812     -2.365181      2.915075
  C      -0.157826     -1.108424      3.027451
  C       1.276045     -0.940746      3.391427
  O       1.959044     -0.013431      2.975231
  C       1.851067     -1.985887      4.354430
  O       1.219861     -2.814174      4.962631
  Cl      3.609348     -1.785752      4.605030
  C      -0.924634      0.051932      2.801353
  C      -2.278785     -0.064935      2.555845
  C      -2.910064     -1.328153      2.520902
  C      -4.352291     -1.408759      2.340874
  O      -5.105984     -2.318302      2.609704
  F      -4.892840     -0.268339      1.809645
  C      -6.941483     -4.635493      3.987434
  C      -7.050307     -4.680185      5.386472
  C      -8.094438     -4.058656      6.077293
  C      -8.185783     -4.073882      7.555794
  O      -9.240892     -3.906329      8.163504
  C      -6.868514     -4.204780      8.316264
  O      -5.769085     -3.929470      7.891241
  Cl     -7.096716     -4.659640     10.023418
  C      -9.118006     -3.429483      5.340949
  C      -9.038126     -3.384598      3.961329
  C      -7.956009     -3.954108      3.252931
  C      -7.974499     -3.705462      1.801645
  O      -8.810628     -3.117271      1.176626
  F      -6.868783     -4.180416      1.128081
  C      -2.674014     -5.077443      6.559964
  C      -1.850038     -3.948794      6.550280
  C      -1.420474     -3.335156      7.733486
  C      -0.630516     -2.079971      7.729251
  O       0.174443     -1.784614      8.609339
  C      -0.962393     -1.106559      6.604314
  O      -1.961510     -1.115174      5.921789
  Cl      0.175560      0.269860      6.523592
  C      -1.744793     -3.927682      8.967024
  C      -2.569594     -5.039631      9.001040
  C      -3.084439     -5.611316      7.818547
  C      -4.124607     -6.641614      7.904264
  O      -4.777413     -7.154427      7.032657
  F      -4.322522     -7.070045      9.202292
  H      -0.160059     -3.265566      3.064384
  H      -0.446349      1.028140      2.871544
  H      -2.887359      0.828572      2.424551
  H      -6.289201     -5.247159      5.923636
  H      -9.949678     -2.967637      5.872492
  H      -9.804757     -2.868965      3.382664
  H      -1.524732     -3.559762      5.584905
  H      -1.378044     -3.473605      9.887446
  H      -2.877087     -5.454361      9.959306
  N      -4.489181     -2.861114      5.365388
  H      -4.763663     -3.222423      6.289459
  H      -5.292655     -2.326336      5.019490
  H      -3.725924     -2.186249      5.520795
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.614611221682
  N      -2.661211     -3.812381      2.600402
  C      -2.145496     -4.710422      1.556499
  C      -2.216970     -6.145245      2.050974
  N      -3.496597     -6.370298      2.785962
  C      -4.642729     -6.627479      1.866294
  C      -5.939110     -6.412449      2.626447
  N      -5.784920     -5.206437      3.442676
  Mo     -3.978632     -4.521565      3.922282
  N      -3.076514     -5.596851      5.314656
  C      -2.580929     -6.942994      4.991758
  C      -3.352895     -7.462358      3.796333
  H      -2.720240     -7.635485      5.834146
  H      -1.494896     -6.890979      4.788910
  H      -4.360603     -7.746534      4.122454
  H      -2.867817     -8.340643      3.339493
  H      -6.766672     -6.317163      1.909521
  H      -6.176445     -7.276249      3.275383
  H      -4.571223     -5.898040      1.047817
  H      -4.573183     -7.643963      1.443937
  H      -1.101502     -4.466317      1.303527
  H      -2.735171     -4.573742      0.631235
  H      -1.401014     -6.319847      2.764283
  H      -2.119097     -6.871069      1.226852
  C      -2.115600     -2.519925      2.657302
  C      -0.741581     -2.377662      2.907110
  C      -0.141851     -1.122261      3.020326
  C       1.288712     -0.955437      3.397844
  O       1.971660     -0.022434      2.994781
  C       1.839956     -1.965253      4.412022
  O       1.205100     -2.817019      4.983418
  Cl      3.611173     -1.833869      4.610858
  C      -0.903153      0.039626      2.783258
  C      -2.256826     -0.072272      2.533254
  C      -2.892331     -1.333450      2.500531
  C      -4.334873     -1.410565      2.320610
  O      -5.090318     -2.316697      2.596060
  F      -4.873802     -0.269701      1.787475
  C      -6.933693     -4.610603      3.997196
  C      -7.046413     -4.654808      5.395942
  C      -8.093345     -4.034106      6.086705
  C      -8.219061     -4.078951      7.565331
  O      -9.293519     -3.941004      8.145554
  C      -6.938599     -4.296695      8.369747
  O      -5.808039     -4.073959      7.999304
  Cl     -7.250270     -4.901454     10.015764
  C      -9.108421     -3.395317      5.348139
  C      -9.021421     -3.342659      3.969138
  C      -7.942626     -3.918930      3.262163
  C      -7.955485     -3.658092      1.811800
  O      -8.798534     -3.075228      1.185231
  F      -6.874324     -4.173830      1.127939
  C      -2.662440     -5.067422      6.556288
  C      -1.861549     -3.923109      6.542827
  C      -1.439451     -3.299330      7.723644
  C      -0.669031     -2.031510      7.715078
  O       0.134368     -1.725153      8.592910
  C      -1.040013     -1.047921      6.609825
  O      -2.027870     -1.089868      5.912298
  Cl      0.141833      0.281164      6.430367
  C      -1.745564     -3.898620      8.958874
  C      -2.545970     -5.028493      8.996707
  C      -3.051350     -5.613009      7.815911
  C      -4.048661     -6.684895      7.903151
  O      -4.694559     -7.210689      7.034042
  F      -4.252577     -7.098020      9.205205
  H      -0.152647     -3.279833      3.064015
  H      -0.421480      1.014352      2.852495
  H      -2.861368      0.823300      2.396790
  H      -6.291040     -5.228636      5.933154
  H      -9.943559     -2.936891      5.877435
  H      -9.783133     -2.820622      3.389661
  H      -1.548624     -3.529167      5.576215
  H      -1.382293     -3.437892      9.877483
  H      -2.835317     -5.453564      9.956102
  N      -4.462921     -2.839419      5.357089
  H      -4.738836     -3.195230      6.282580
  H      -5.262444     -2.300268      5.009997
  H      -3.694824     -2.170512      5.510727
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.615274599540
  N      -2.674483     -3.809290      2.596172
  C      -2.157122     -4.702768      1.551219
  C      -2.215960     -6.136668      2.046313
  N      -3.490654     -6.370710      2.783056
  C      -4.636128     -6.633562      1.866948
  C      -5.931958     -6.423185      2.628676
  N      -5.783851     -5.215949      3.441574
  Mo     -3.980574     -4.526578      3.922530
  N      -3.070224     -5.598008      5.309958
  C      -2.568763     -6.939678      4.985411
  C      -3.338815     -7.461003      3.791335
  H      -2.705165     -7.633494      5.827160
  H      -1.483234     -6.882330      4.782107
  H      -4.344440     -7.752126      4.118150
  H      -2.848563     -8.335623      3.333045
  H      -6.761077     -6.332239      1.912780
  H      -6.164236     -7.286913      3.279375
  H      -4.568798     -5.906036      1.046425
  H      -4.563527     -7.650821      1.447015
  H      -1.115996     -4.450720      1.294388
  H      -2.751674     -4.570409      0.628577
  H      -1.397100     -6.305368      2.757695
  H      -2.114770     -6.861574      1.221828
  C      -2.130801     -2.517375      2.655548
  C      -0.755333     -2.372709      2.896014
  C      -0.155941     -1.116177      2.999378
  C       1.278572     -0.946529      3.360064
  O       1.958540     -0.018581      2.940759
  C       1.841656     -1.954557      4.369074
  O       1.200354     -2.749280      5.010928
  Cl      3.595409     -1.739488      4.639235
  C      -0.921312      0.044259      2.769440
  C      -2.276916     -0.070435      2.531701
  C      -2.909697     -1.332751      2.500928
  C      -4.352615     -1.412680      2.324467
  O      -5.105986     -2.319688      2.601703
  F      -4.894170     -0.272683      1.791518
  C      -6.933663     -4.624915      3.995871
  C      -7.045903     -4.670725      5.396278
  C      -8.093157     -4.049349      6.086490
  C      -8.219787     -4.089195      7.564985
  O      -9.293344     -3.935836      8.143398
  C      -6.932663     -4.246252      8.373106
  O      -5.810254     -3.993548      7.996642
  Cl     -7.227704     -4.781860     10.045863
  C      -9.109608     -3.413751      5.345795
  C      -9.023159     -3.362453      3.966452
  C      -7.942982     -3.936637      3.259838
  C      -7.956801     -3.682145      1.808575
  O      -8.794622     -3.094593      1.181434
  F      -6.867180     -4.187166      1.129699
  C      -2.663248     -5.071532      6.554629
  C      -1.842728     -3.940591      6.551599
  C      -1.421101     -3.327684      7.739196
  C      -0.613021     -2.082993      7.744675
  O       0.176929     -1.798236      8.641471
  C      -0.943171     -1.081169      6.642656
  O      -1.933466     -1.075336      5.947173
  Cl      0.253624      0.242233      6.526281
  C      -1.755615     -3.921423      8.969422
  C      -2.577929     -5.035696      8.996128
  C      -3.076924     -5.611297      7.808830
  C      -4.096513     -6.662993      7.882791
  O      -4.764288     -7.152551      7.009162
  F      -4.349434     -7.046014      9.185581
  H      -0.162568     -3.273232      3.047285
  H      -0.440598      1.019826      2.833001
  H      -2.884149      0.823778      2.398133
  H      -6.290329     -5.243841      5.933923
  H      -9.945453     -2.955853      5.874515
  H      -9.786458     -2.842908      3.386738
  H      -1.507474     -3.554004      5.589709
  H      -1.393734     -3.469941      9.893253
  H      -2.887837     -5.455425      9.951497
  N      -4.466464     -2.853785      5.352327
  H      -4.748229     -3.209320      6.276362
  H      -5.262530     -2.310035      5.003567
  H      -3.693780     -2.190154      5.510694
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7990.963130452652
  N      -2.684547     -3.799517      2.617188
  C      -2.157438     -4.681547      1.568618
  C      -2.208444     -6.118506      2.053537
  N      -3.483329     -6.367188      2.781839
  C      -4.623443     -6.628951      1.860749
  C      -5.923032     -6.431776      2.618831
  N      -5.786486     -5.228796      3.437783
  Mo     -3.989209     -4.534559      3.932667
  N      -3.075284     -5.607717      5.313181
  C      -2.563975     -6.942512      4.981341
  C      -3.327878     -7.461180      3.783341
  H      -2.696341     -7.641612      5.818526
  H      -1.479024     -6.875086      4.779069
  H      -4.332343     -7.761238      4.105601
  H      -2.829903     -8.329398      3.321535
  H      -6.750869     -6.342143      1.900996
  H      -6.150423     -7.300209      3.264667
  H      -4.556895     -5.894822      1.046065
  H      -4.544715     -7.642605      1.433735
  H      -1.116735     -4.420602      1.318929
  H      -2.749026     -4.545783      0.644784
  H      -1.391771     -6.286977      2.767441
  H      -2.098240     -6.836010      1.223819
  C      -2.150264     -2.504865      2.686061
  C      -0.777951     -2.351004      2.936702
  C      -0.188613     -1.090292      3.045464
  C       1.240828     -0.914416      3.419626
  O       1.922786      0.016943      3.010911
  C       1.804084     -1.950320      4.397919
  O       1.169429     -2.797250      4.976733
  Cl      3.568056     -1.781051      4.633991
  C      -0.960043      0.065244      2.812180
  C      -2.312377     -0.059472      2.560921
  C      -2.935406     -1.326432      2.525888
  C      -4.376360     -1.417343      2.340048
  O      -5.125448     -2.329263      2.611850
  F      -4.921228     -0.282087      1.800637
  C      -6.938700     -4.644425      3.989065
  C      -7.050384     -4.688455      5.388713
  C      -8.093260     -4.060587      6.075969
  C      -8.187743     -4.070790      7.553976
  O      -9.238853     -3.868995      8.158047
  C      -6.866562     -4.160395      8.314419
  O      -5.771845     -3.887005      7.875861
  Cl     -7.081028     -4.578960     10.032161
  C      -9.112506     -3.428428      5.335330
  C      -9.030619     -3.387807      3.955350
  C      -7.949615     -3.963660      3.250539
  C      -7.967085     -3.728195      1.796845
  O      -8.795149     -3.134735      1.167313
  F      -6.864376     -4.218934      1.128614
  C      -2.671060     -5.081914      6.558190
  C      -1.833335     -3.963932      6.551235
  C      -1.404275     -3.352827      7.736048
  C      -0.581912     -2.118842      7.730064
  O       0.214954     -1.831501      8.619640
  C      -0.868428     -1.155332      6.584405
  O      -1.850687     -1.150674      5.877496
  Cl      0.352505      0.144631      6.448922
  C      -1.755025     -3.930947      8.968862
  C      -2.597372     -5.030160      8.999431
  C      -3.103314     -5.603872      7.814215
  C      -4.155245     -6.622638      7.891673
  O      -4.793941     -7.142139      7.013568
  F      -4.374080     -7.042157      9.189548
  H      -0.177958     -3.248264      3.091075
  H      -0.487220      1.044118      2.881705
  H      -2.925398      0.830039      2.423332
  H      -6.292271     -5.257305      5.928311
  H      -9.943173     -2.961877      5.864347
  H      -9.795161     -2.872024      3.374096
  H      -1.491557     -3.584980      5.587670
  H      -1.391430     -3.477893      9.891107
  H      -2.922760     -5.433995      9.956377
  N      -4.489512     -2.874701      5.359721
  H      -4.781118     -3.229158      6.281531
  H      -5.280284     -2.327019      5.004310
  H      -3.714031     -2.215249      5.525264
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.607045824115
  N      -2.691964     -3.791762      2.645115
  C      -2.153798     -4.665605      1.596735
  C      -2.202781     -6.104830      2.073878
  N      -3.481925     -6.362088      2.789618
  C      -4.613989     -6.619764      1.858885
  C      -5.919381     -6.432755      2.607872
  N      -5.791988     -5.235100      3.433404
  Mo     -4.000345     -4.541045      3.946660
  N      -3.091686     -5.616564      5.325449
  C      -2.575643     -6.947001      4.989197
  C      -3.331224     -7.460993      3.784956
  H      -2.708080     -7.650327      5.821523
  H      -1.490534     -6.874273      4.790713
  H      -4.336714     -7.765798      4.099116
  H      -2.827393     -8.324807      3.321719
  H      -6.742600     -6.341112      1.884652
  H      -6.147707     -7.305461      3.247184
  H      -4.543575     -5.879011      1.050579
  H      -4.529663     -7.629718      1.424988
  H      -1.112406     -4.398906      1.356255
  H      -2.739394     -4.527541      0.669669
  H      -1.391402     -6.274006      2.793533
  H      -2.082984     -6.816934      1.240963
  C      -2.165960     -2.493509      2.721844
  C      -0.797680     -2.326840      2.986739
  C      -0.221566     -1.059698      3.095157
  C       1.201670     -0.870618      3.482781
  O       1.882471      0.064247      3.079009
  C       1.766128     -1.920600      4.441857
  O       1.140040     -2.811808      4.960734
  Cl      3.539993     -1.795692      4.628390
  C      -0.999906      0.087819      2.846537
  C      -2.347431     -0.050059      2.577354
  C      -2.958221     -1.322970      2.547076
  C      -4.395934     -1.428200      2.349958
  O      -5.139814     -2.344545      2.619233
  F      -4.944516     -0.300797      1.798234
  C      -6.946142     -4.654479      3.979546
  C      -7.060025     -4.695844      5.375029
  C      -8.097525     -4.061385      6.056603
  C      -8.148144     -4.051299      7.530928
  O      -9.170827     -3.829450      8.174841
  C      -6.783402     -4.104259      8.210529
  O      -5.730396     -3.813977      7.688899
  Cl     -6.882940     -4.446273      9.955893
  C      -9.120039     -3.432119      5.318303
  C      -9.040119     -3.400977      3.937924
  C      -7.956560     -3.978859      3.237318
  C      -7.970322     -3.756472      1.782383
  O      -8.786916     -3.157955      1.148261
  F      -6.856347     -4.238701      1.127187
  C      -2.691177     -5.091968      6.571355
  C      -1.836759     -3.987924      6.554260
  C      -1.386209     -3.381948      7.731454
  C      -0.543725     -2.164510      7.700680
  O       0.276701     -1.877151      8.568447
  C      -0.811034     -1.244464      6.519630
  O      -1.802934     -1.245163      5.826812
  Cl      0.433737      0.024572      6.326217
  C      -1.739956     -3.944298      8.970176
  C      -2.602932     -5.026986      9.012193
  C      -3.128936     -5.597253      7.833613
  C      -4.207535     -6.586549      7.929924
  O      -4.825114     -7.145004      7.056236
  F      -4.349845     -7.061416      9.219577
  H      -0.190266     -3.219752      3.152699
  H      -0.536481      1.071035      2.915703
  H      -2.966820      0.832800      2.427448
  H      -6.299223     -5.258680      5.918799
  H      -9.945402     -2.956907      5.847384
  H      -9.803639     -2.887369      3.353742
  H      -1.498250     -3.616458      5.585489
  H      -1.363027     -3.491709      9.886969
  H      -2.932385     -5.416379      9.973464
  N      -4.515721     -2.882715      5.371728
  H      -4.813653     -3.235705      6.292316
  H      -5.303898     -2.336112      5.008820
  H      -3.740584     -2.223595      5.541164
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.613344108765
  N      -2.680726     -3.799629      2.600351
  C      -2.158674     -4.678446      1.545719
  C      -2.202463     -6.115682      2.031402
  N      -3.473072     -6.365209      2.768061
  C      -4.617939     -6.626218      1.850391
  C      -5.914360     -6.429820      2.614727
  N      -5.773459     -5.226876      3.436137
  Mo     -3.974521     -4.534878      3.924485
  N      -3.051781     -5.601987      5.300774
  C      -2.536912     -6.936514      4.967066
  C      -3.309226     -7.459060      3.771780
  H      -2.662445     -7.635941      5.806472
  H      -1.453042     -6.866566      4.758650
  H      -4.311112     -7.760496      4.100742
  H      -2.812563     -8.327305      3.307950
  H      -6.745570     -6.340399      1.901278
  H      -6.137630     -7.299364      3.260819
  H      -4.555033     -5.890791      1.036648
  H      -4.541017     -7.639268      1.420911
  H      -1.120012     -4.415481      1.289584
  H      -2.756606     -4.542825      0.625648
  H      -1.380749     -6.281878      2.740021
  H      -2.095947     -6.833695      1.201436
  C      -2.146268     -2.509687      2.669921
  C      -0.772708     -2.376051      2.906587
  C      -0.164817     -1.127716      3.017614
  C       1.272867     -0.987013      3.376114
  O       1.971066     -0.067086      2.970606
  C       1.825886     -2.059050      4.324563
  O       1.181599     -2.917031      4.878688
  Cl      3.599953     -1.956068      4.515006
  C      -0.924471      0.039596      2.802114
  C      -2.282451     -0.066194      2.562350
  C      -2.923054     -1.325148      2.523491
  C      -4.368092     -1.408086      2.348303
  O      -5.119102     -2.319804      2.620398
  F      -4.912449     -0.267790      1.817697
  C      -6.923617     -4.642066      3.995393
  C      -7.034839     -4.693130      5.398215
  C      -8.081159     -4.070044      6.094284
  C      -8.217224     -4.082211      7.578513
  O      -9.293092     -3.865125      8.131718
  C      -6.956983     -4.212555      8.433991
  O      -5.818663     -3.979971      8.097426
  Cl     -7.320529     -4.634863     10.124672
  C      -9.092930     -3.428864      5.350560
  C      -9.011318     -3.380739      3.970783
  C      -7.935327     -3.956688      3.261085
  C      -7.962362     -3.715908      1.807516
  O      -8.798548     -3.123447      1.184291
  F      -6.866467     -4.206870      1.127204
  C      -2.649622     -5.060324      6.543531
  C      -1.834742     -3.920758      6.545013
  C      -1.430745     -3.304777      7.740226
  C      -0.660213     -2.035804      7.772688
  O       0.112689     -1.744267      8.681823
  C      -0.963255     -1.040344      6.655344
  O      -1.927544     -1.043980      5.923069
  Cl      0.209516      0.309666      6.602069
  C      -1.769657     -3.903419      8.966180
  C      -2.585607     -5.020521      8.986324
  C      -3.077826     -5.592264      7.795736
  C      -4.121093     -6.620512      7.868999
  O      -4.763057     -7.143975      6.988448
  F      -4.323590     -7.059281      9.164086
  H      -0.186188     -3.282119      3.047155
  H      -0.438136      1.011872      2.873756
  H      -2.884970      0.832328      2.436689
  H      -6.278553     -5.267957      5.932002
  H      -9.924813     -2.964206      5.879612
  H      -9.775564     -2.860160      3.393190
  H      -1.499902     -3.522068      5.586309
  H      -1.425709     -3.445794      9.893852
  H      -2.909605     -5.435386      9.939131
  N      -4.468131     -2.876164      5.352572
  H      -4.755821     -3.228637      6.275119
  H      -5.258930     -2.327261      5.000494
  H      -3.691641     -2.218274      5.513939
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.615262127528
  N      -2.676096     -3.819484      2.590340
  C      -2.166354     -4.713580      1.541808
  C      -2.225469     -6.147867      2.037096
  N      -3.497378     -6.378243      2.782011
  C      -4.649608     -6.638058      1.873234
  C      -5.940054     -6.423650      2.642377
  N      -5.782584     -5.213300      3.449053
  Mo     -3.975301     -4.534512      3.922274
  N      -3.059061     -5.605606      5.304477
  C      -2.562252     -6.947651      4.978265
  C      -3.342430     -7.468418      3.790202
  H      -2.693770     -7.640725      5.821820
  H      -1.477949     -6.893597      4.767340
  H      -4.346516     -7.755680      4.124701
  H      -2.858360     -8.345676      3.330241
  H      -6.773478     -6.334999      1.931649
  H      -6.169399     -7.284488      3.297992
  H      -4.585860     -5.910815      1.052248
  H      -4.582507     -7.655523      1.452872
  H      -1.126355     -4.463764      1.278705
  H      -2.765859     -4.580465      0.622460
  H      -1.402292     -6.317324      2.743273
  H      -2.130395     -6.873654      1.212477
  C      -2.127889     -2.526943      2.655708
  C      -0.753574     -2.382014      2.908441
  C      -0.156239     -1.123995      3.021374
  C       1.273446     -0.950590      3.401540
  O       1.958144     -0.024977      2.984357
  C       1.825776     -1.949185      4.426240
  O       1.180048     -2.742916      5.064653
  Cl      3.576681     -1.732482      4.710922
  C      -0.920472      0.035668      2.783980
  C      -2.273859     -0.078590      2.536556
  C      -2.905563     -1.340875      2.500543
  C      -4.346535     -1.422115      2.319255
  O      -5.099643     -2.327816      2.598660
  F      -4.886091     -0.283180      1.781903
  C      -6.927022     -4.611560      4.004448
  C      -7.040962     -4.651164      5.402267
  C      -8.084361     -4.021902      6.088564
  C      -8.204616     -4.059726      7.565246
  O      -9.271951     -3.902481      8.154029
  C      -6.912191     -4.252626      8.354466
  O      -5.792905     -4.013143      7.962284
  Cl     -7.193638     -4.805732     10.024732
  C      -9.095214     -3.377786      5.349776
  C      -9.007713     -3.329714      3.971027
  C      -7.932107     -3.915444      3.266959
  C      -7.946740     -3.662930      1.814736
  O      -8.787917     -3.078543      1.186944
  F      -6.869807     -4.187461      1.130682
  C      -2.647523     -5.081195      6.547161
  C      -1.838946     -3.943703      6.541563
  C      -1.429317     -3.321483      7.726674
  C      -0.659041     -2.055348      7.722900
  O       0.120414     -1.735465      8.617599
  C      -1.018424     -1.083025      6.606563
  O      -1.999128     -1.133302      5.900413
  Cl      0.128641      0.281652      6.472686
  C      -1.753730     -3.917015      8.959361
  C      -2.558333     -5.044461      8.989092
  C      -3.051717     -5.627707      7.801923
  C      -4.054616     -6.695919      7.877171
  O      -4.713158     -7.204430      7.003854
  F      -4.299798     -7.083675      9.180241
  H      -0.164001     -3.282574      3.063251
  H      -0.441539      1.011686      2.854476
  H      -2.880510      0.815889      2.401560
  H      -6.290124     -5.229200      5.943043
  H      -9.926263     -2.911360      5.878329
  H      -9.765673     -2.804085      3.389855
  H      -1.510179     -3.551954      5.579025
  H      -1.400393     -3.455750      9.881505
  H      -2.861154     -5.467305      9.945237
  N      -4.450266     -2.846084      5.344649
  H      -4.739155     -3.193451      6.269683
  H      -5.237033     -2.293657      4.988926
  H      -3.669458     -2.192102      5.503570
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.614718511112
  N      -2.698162     -3.811406      2.608487
  C      -2.173404     -4.694509      1.559635
  C      -2.216928     -6.129856      2.050588
  N      -3.489937     -6.378133      2.784403
  C      -4.633927     -6.639041      1.868145
  C      -5.931057     -6.436548      2.628837
  N      -5.788301     -5.229338      3.440197
  Mo     -3.988065     -4.547928      3.933795
  N      -3.063120     -5.618730      5.307952
  C      -2.556106     -6.953011      4.975390
  C      -3.330785     -7.471407      3.785112
  H      -2.684691     -7.650834      5.814990
  H      -1.472444     -6.889556      4.765610
  H      -4.333809     -7.768299      4.114540
  H      -2.838251     -8.341807      3.321490
  H      -6.760277     -6.350243      1.912754
  H      -6.157856     -7.301096      3.280087
  H      -4.567937     -5.908179      1.050666
  H      -4.559056     -7.654296      1.444139
  H      -1.135525     -4.430136      1.302692
  H      -2.771470     -4.565358      0.639106
  H      -1.397105     -6.291057      2.762474
  H      -2.106871     -6.851588      1.224415
  C      -2.157351     -2.515914      2.690203
  C      -0.784862     -2.361725      2.950992
  C      -0.196057     -1.098371      3.064583
  C       1.229037     -0.912124      3.454023
  O       1.911450      0.014914      3.036348
  C       1.786610     -1.915482      4.470251
  O       1.153516     -2.753625      5.062324
  Cl      3.548815     -1.739702      4.705894
  C      -0.967268      0.055379      2.824045
  C      -2.318223     -0.068836      2.572619
  C      -2.940702     -1.334810      2.532137
  C      -4.379915     -1.422991      2.345639
  O      -5.129623     -2.331344      2.622095
  F      -4.921670     -0.285607      1.806994
  C      -6.936293     -4.634813      3.992343
  C      -7.049536     -4.666278      5.390519
  C      -8.090794     -4.029166      6.070279
  C      -8.194984     -4.038939      7.545694
  O      -9.246474     -3.827600      8.146627
  C      -6.876877     -4.139368      8.305625
  O      -5.781163     -3.883888      7.859191
  Cl     -7.088006     -4.575354     10.020799
  C      -9.101847     -3.388692      5.327832
  C      -9.018755     -3.357099      3.948686
  C      -7.943808     -3.950547      3.249422
  C      -7.967082     -3.731351      1.792483
  O      -8.803504     -3.149018      1.157612
  F      -6.867124     -4.227270      1.123193
  C      -2.644789     -5.095763      6.546567
  C      -1.813091     -3.976135      6.534678
  C      -1.387526     -3.360301      7.716724
  C      -0.593157     -2.109260      7.706738
  O       0.210484     -1.810414      8.587243
  C      -0.902848     -1.150715      6.563730
  O      -1.886474     -1.164904      5.859810
  Cl      0.283430      0.179682      6.434604
  C      -1.723778     -3.944688      8.951934
  C      -2.554039     -5.054007      8.986974
  C      -3.063500     -5.628597      7.802085
  C      -4.102752     -6.660765      7.878505
  O      -4.782142     -7.141045      7.008695
  F      -4.337650     -7.063407      9.178468
  H      -0.188278     -3.259754      3.104553
  H      -0.496307      1.034967      2.897254
  H      -2.930640      0.821335      2.435592
  H      -6.298200     -5.240754      5.935351
  H      -9.928523     -2.912151      5.853981
  H      -9.778095     -2.838009      3.363664
  H      -1.474410     -3.595809      5.571014
  H      -1.361038     -3.487231      9.872256
  H      -2.868309     -5.463755      9.945033
  N      -4.478481     -2.868621      5.352434
  H      -4.780624     -3.208358      6.276540
  H      -5.258580     -2.314818      4.983773
  H      -3.695780     -2.217076      5.515356
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.615062752213
  N      -2.692602     -3.804032      2.602401
  C      -2.171095     -4.685235      1.551328
  C      -2.211959     -6.120824      2.042902
  N      -3.482411     -6.370045      2.779533
  C      -4.626344     -6.634501      1.861879
  C      -5.923644     -6.433178      2.623637
  N      -5.781516     -5.226022      3.436864
  Mo     -3.982975     -4.539041      3.929494
  N      -3.062601     -5.605176      5.308664
  C      -2.549655     -6.941031      4.976807
  C      -3.320034     -7.463479      3.782736
  H      -2.676459     -7.639584      5.814881
  H      -1.465650     -6.873594      4.769066
  H      -4.322307     -7.763734      4.111590
  H      -2.824329     -8.332370      3.319447
  H      -6.754472     -6.346049      1.908371
  H      -6.149018     -7.298719      3.273991
  H      -4.562034     -5.903484      1.044293
  H      -4.549554     -7.649614      1.437609
  H      -1.133948     -4.419693      1.290890
  H      -2.772305     -4.556417      0.632511
  H      -1.390589     -6.282967      2.752802
  H      -2.104319     -6.841883      1.216078
  C      -2.154463     -2.513433      2.673500
  C      -0.780392     -2.372174      2.911590
  C      -0.178986     -1.117999      3.012084
  C       1.257681     -0.957930      3.363573
  O       1.943583     -0.034605      2.943787
  C       1.809999     -1.974819      4.367044
  O       1.163001     -2.792402      4.975496
  Cl      3.576629     -1.827065      4.591703
  C      -0.943304      0.043831      2.787744
  C      -2.300220     -0.068816      2.549986
  C      -2.934073     -1.330599      2.517290
  C      -4.378069     -1.414689      2.337955
  O      -5.129105     -2.324352      2.613763
  F      -4.921184     -0.278272      1.797111
  C      -6.929387     -4.634003      3.989716
  C      -7.039533     -4.674773      5.390410
  C      -8.078765     -4.039418      6.079630
  C      -8.188722     -4.053215      7.560886
  O      -9.256912     -3.898736      8.148355
  C      -6.891963     -4.201170      8.356565
  O      -5.775475     -3.940760      7.968143
  Cl     -7.164059     -4.745501     10.029996
  C      -9.092811     -3.400984      5.336524
  C      -9.011043     -3.361966      3.955614
  C      -7.936021     -3.948306      3.251269
  C      -7.952571     -3.718599      1.796941
  O      -8.776790     -3.121690      1.164737
  F      -6.848792     -4.211200      1.132142
  C      -2.670938     -5.071358      6.556587
  C      -1.846862     -3.941079      6.553819
  C      -1.426688     -3.328358      7.743895
  C      -0.610994     -2.087004      7.760767
  O       0.194846     -1.826343      8.650814
  C      -0.926325     -1.067643      6.669545
  O      -1.914639     -1.036915      5.970608
  Cl      0.303651      0.223994      6.554126
  C      -1.768218     -3.919670      8.972532
  C      -2.599801     -5.025976      8.998692
  C      -3.101616     -5.598037      7.811652
  C      -4.142373     -6.627583      7.895416
  O      -4.788417     -7.154300      7.022547
  F      -4.334572     -7.060453      9.193151
  H      -0.186989     -3.277683      3.056808
  H      -0.460558      1.018441      2.849949
  H      -2.906102      0.826079      2.416243
  H      -6.285973     -5.248914      5.928645
  H      -9.921106     -2.928950      5.864517
  H      -9.772276     -2.841958      3.373922
  H      -1.501096     -3.560095      5.593303
  H      -1.408432     -3.468605      9.897328
  H      -2.919547     -5.438283      9.953951
  N      -4.476267     -2.870777      5.354936
  H      -4.778048     -3.219492      6.275106
  H      -5.257618     -2.315614      4.992093
  H      -3.694146     -2.221432      5.525238
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.615310138206
  N      -2.685184     -3.813442      2.587165
  C      -2.170435     -4.702051      1.537097
  C      -2.219393     -6.137009      2.031718
  N      -3.489691     -6.375976      2.775348
  C      -4.640364     -6.638701      1.865062
  C      -5.932000     -6.431560      2.634716
  N      -5.780967     -5.220572      3.441485
  Mo     -3.976546     -4.537853      3.920427
  N      -3.053857     -5.604342      5.300054
  C      -2.553352     -6.945546      4.973022
  C      -3.331155     -7.467183      3.782513
  H      -2.683082     -7.640135      5.815781
  H      -1.468984     -6.888079      4.762739
  H      -4.334586     -7.757917      4.116298
  H      -2.844378     -8.342414      3.321357
  H      -6.766705     -6.347581      1.924662
  H      -6.155240     -7.293836      3.290499
  H      -4.579622     -5.909290      1.045782
  H      -4.568965     -7.654901      1.442225
  H      -1.132425     -4.444679      1.273087
  H      -2.772013     -4.572466      0.618520
  H      -1.395670     -6.301339      2.738486
  H      -2.118936     -6.861631      1.206701
  C      -2.141635     -2.522431      2.657337
  C      -0.770204     -2.379945      2.915215
  C      -0.173783     -1.124748      3.037586
  C       1.253256     -0.962912      3.428570
  O       1.946313     -0.033476      3.034222
  C       1.792173     -2.000429      4.418881
  O       1.136099     -2.823061      5.009919
  Cl      3.541386     -1.805571      4.728444
  C      -0.936179      0.037304      2.806269
  C      -2.289022     -0.075241      2.548426
  C      -2.920544     -1.337737      2.503314
  C      -4.362658     -1.421858      2.319179
  O      -5.114393     -2.330298      2.596544
  F      -4.904220     -0.284977      1.778845
  C      -6.925832     -4.621153      3.996813
  C      -7.036300     -4.663560      5.396120
  C      -8.075131     -4.030821      6.088259
  C      -8.191830     -4.063477      7.568250
  O      -9.257744     -3.891637      8.154897
  C      -6.903393     -4.256241      8.367754
  O      -5.781179     -3.997423      7.995863
  Cl     -7.206327     -4.747994     10.051850
  C      -9.085156     -3.382609      5.350620
  C      -9.001186     -3.333456      3.970825
  C      -7.929888     -3.921595      3.262406
  C      -7.942613     -3.661808      1.811429
  O      -8.783031     -3.073942      1.185405
  F      -6.887480     -4.220878      1.120479
  C      -2.647983     -5.071631      6.543751
  C      -1.835352     -3.934465      6.537424
  C      -1.425238     -3.310956      7.723718
  C      -0.644975     -2.049418      7.725064
  O       0.124697     -1.733390      8.629076
  C      -0.975728     -1.078857      6.597468
  O      -1.941989     -1.125008      5.870601
  Cl      0.181050      0.280077      6.485026
  C      -1.759825     -3.899560      8.956093
  C      -2.568047     -5.023584      8.986062
  C      -3.057315     -5.610283      7.799912
  C      -4.062853     -6.674449      7.878950
  O      -4.716333     -7.190422      7.005997
  F      -4.295460     -7.069537      9.182198
  H      -0.181920     -3.281571      3.072436
  H      -0.456891      1.012435      2.886044
  H      -2.895208      0.819917      2.416322
  H      -6.284864     -5.243024      5.932623
  H      -9.912472     -2.911830      5.881419
  H      -9.758151     -2.803219      3.392484
  H      -1.503729     -3.545245      5.574650
  H      -1.409201     -3.436760      9.878630
  H      -2.876863     -5.441332      9.942602
  N      -4.455001     -2.857244      5.343344
  H      -4.754364     -3.203219      6.265684
  H      -5.234688     -2.298836      4.981834
  H      -3.669914     -2.210436      5.509640
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.615356729392
  N      -2.689935     -3.815497      2.592958
  C      -2.174881     -4.707819      1.546200
  C      -2.222850     -6.141281      2.044959
  N      -3.493696     -6.378943      2.788423
  C      -4.643795     -6.644127      1.878993
  C      -5.934765     -6.433390      2.647780
  N      -5.782335     -5.218748      3.448165
  Mo     -3.979094     -4.538875      3.927781
  N      -3.057285     -5.604496      5.309079
  C      -2.557980     -6.945461      4.983931
  C      -3.336056     -7.468485      3.796039
  H      -2.687684     -7.638212      5.828165
  H      -1.473816     -6.889471      4.772827
  H      -4.339554     -7.758187      4.130396
  H      -2.849689     -8.344504      3.336155
  H      -6.769359     -6.351836      1.937657
  H      -6.158868     -7.292414      3.307511
  H      -4.582519     -5.917793      1.057075
  H      -4.572758     -7.661940      1.460150
  H      -1.137485     -4.450038      1.280503
  H      -2.777262     -4.582438      0.627581
  H      -1.399422     -6.302704      2.752801
  H      -2.121436     -6.868472      1.222298
  C      -2.147140     -2.521366      2.660652
  C      -0.775060     -2.369979      2.919204
  C      -0.182743     -1.109001      3.024986
  C       1.244831     -0.928520      3.409810
  O       1.936421     -0.017901      2.971014
  C       1.791544     -1.915478      4.447130
  O       1.143238     -2.710763      5.081923
  Cl      3.552251     -1.739984      4.694748
  C      -0.948697      0.046177      2.773033
  C      -2.300753     -0.074529      2.519889
  C      -2.927900     -1.339150      2.493151
  C      -4.368349     -1.426515      2.309617
  O      -5.118814     -2.332170      2.595301
  F      -4.910182     -0.293400      1.761648
  C      -6.927217     -4.614751      3.997870
  C      -7.044214     -4.652065      5.395950
  C      -8.086289     -4.016658      6.078425
  C      -8.205124     -4.050845      7.555139
  O      -9.268743     -3.879586      8.145849
  C      -6.905089     -4.214394      8.339206
  O      -5.788887     -3.993817      7.926143
  Cl     -7.162463     -4.801085     10.001187
  C      -9.094682     -3.372683      5.335958
  C      -9.004746     -3.328974      3.956901
  C      -7.928573     -3.917966      3.256586
  C      -7.939302     -3.670004      1.803833
  O      -8.771448     -3.077529      1.174534
  F      -6.843591     -4.167016      1.129473
  C      -2.651313     -5.081420      6.554071
  C      -1.830516     -3.952717      6.551409
  C      -1.408763     -3.341849      7.738230
  C      -0.614819     -2.090555      7.735432
  O       0.185720     -1.793968      8.619266
  C      -0.953815     -1.114998      6.616118
  O      -1.955031     -1.125630      5.937606
  Cl      0.218771      0.227426      6.482346
  C      -1.740113     -3.936542      8.969096
  C      -2.559210     -5.053574      8.995680
  C      -3.060024     -5.627312      7.807092
  C      -4.072369     -6.686349      7.879358
  O      -4.738351     -7.182745      7.004972
  F      -4.309014     -7.087808      9.179716
  H      -0.182037     -3.267493      3.081146
  H      -0.472710      1.024082      2.836790
  H      -2.909763      0.816716      2.374299
  H      -6.295952     -5.230734      5.939607
  H      -9.925522     -2.902587      5.861732
  H      -9.760421     -2.803272      3.372772
  H      -1.496965     -3.562308      5.589882
  H      -1.379162     -3.483653      9.892491
  H      -2.866181     -5.475842      9.950679
  N      -4.457279     -2.848374      5.343952
  H      -4.767328     -3.192548      6.263815
  H      -5.229011     -2.283684      4.974982
  H      -3.667246     -2.209504      5.518390
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.615520999333
  N      -2.701844     -3.809414      2.594099
  C      -2.182816     -4.693443      1.544123
  C      -2.219754     -6.127596      2.039536
  N      -3.487997     -6.375807      2.780997
  C      -4.635207     -6.641338      1.868970
  C      -5.928915     -6.436357      2.634652
  N      -5.781818     -5.226455      3.441233
  Mo     -3.982097     -4.544685      3.928792
  N      -3.054939     -5.610251      5.304343
  C      -2.548204     -6.946311      4.973085
  C      -3.323940     -7.467809      3.783656
  H      -2.674487     -7.643270      5.813354
  H      -1.464626     -6.883320      4.761829
  H      -4.325659     -7.765147      4.116744
  H      -2.832217     -8.338538      3.319648
  H      -6.762126     -6.351178      1.922323
  H      -6.153372     -7.298959      3.289294
  H      -4.573580     -5.912748      1.049100
  H      -4.560763     -7.657732      1.447438
  H      -1.147552     -4.427047      1.278233
  H      -2.787844     -4.569325      0.627193
  H      -1.395706     -6.285444      2.747408
  H      -2.113345     -6.851581      1.214892
  C      -2.158815     -2.517847      2.672580
  C      -0.785960     -2.372137      2.926504
  C      -0.189984     -1.113915      3.039406
  C       1.240992     -0.942544      3.414080
  O       1.928073     -0.020256      2.993117
  C       1.790543     -1.946736      4.432290
  O       1.144056     -2.757773      5.049254
  Cl      3.550539     -1.771723      4.683641
  C      -0.955353      0.045151      2.805020
  C      -2.308762     -0.071015      2.555072
  C      -2.938141     -1.334123      2.515687
  C      -4.379563     -1.418538      2.331986
  O      -5.130931     -2.325458      2.611231
  F      -4.919935     -0.281741      1.789539
  C      -6.927373     -4.629415      3.993546
  C      -7.039774     -4.664917      5.392932
  C      -8.077643     -4.023651      6.076037
  C      -8.181311     -4.036493      7.554021
  O      -9.240707     -3.866750      8.153077
  C      -6.869739     -4.170156      8.324570
  O      -5.767367     -3.892171      7.908441
  Cl     -7.108220     -4.635528     10.027429
  C      -9.088795     -3.382733      5.333069
  C      -9.005856     -3.348842      3.952820
  C      -7.932364     -3.942390      3.251999
  C      -7.952643     -3.723208      1.795626
  O      -8.776633     -3.126436      1.162294
  F      -6.858919     -4.233780      1.128077
  C      -2.652782     -5.085653      6.549872
  C      -1.828298     -3.958638      6.547372
  C      -1.409948     -3.346054      7.735599
  C      -0.613795     -2.094511      7.740347
  O       0.182458     -1.804982      8.630123
  C      -0.956816     -1.099083      6.637805
  O      -1.936425     -1.120484      5.927792
  Cl      0.244007      0.216217      6.488023
  C      -1.746417     -3.939280      8.965488
  C      -2.572796     -5.050667      8.991517
  C      -3.076379     -5.620841      7.803084
  C      -4.114416     -6.654360      7.878844
  O      -4.775014     -7.157172      7.003880
  F      -4.312969     -7.093769      9.173104
  H      -0.192777     -3.273937      3.075860
  H      -0.477099      1.021488      2.875197
  H      -2.916428      0.822515      2.418898
  H      -6.289503     -5.241038      5.935936
  H      -9.915594     -2.906429      5.859541
  H      -9.765126     -2.828696      3.368547
  H      -1.486653     -3.573368      5.586939
  H      -1.388318     -3.485954      9.889787
  H      -2.889755     -5.465775      9.946430
  N      -4.465129     -2.864887      5.349216
  H      -4.781407     -3.211137      6.266092
  H      -5.233266     -2.296604      4.978137
  H      -3.672635     -2.230344      5.529797
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.615503175701
  N      -2.693686     -3.808690      2.594363
  C      -2.176272     -4.691349      1.541534
  C      -2.217320     -6.127554      2.033270
  N      -3.485611     -6.375373      2.775770
  C      -4.634397     -6.640498      1.863779
  C      -5.927396     -6.438860      2.632883
  N      -5.781042     -5.228850      3.441856
  Mo     -3.980441     -4.541418      3.925976
  N      -3.052520     -5.605651      5.302235
  C      -2.545318     -6.944121      4.971671
  C      -3.321271     -7.467346      3.781083
  H      -2.669800     -7.640543      5.812493
  H      -1.461840     -6.880051      4.759406
  H      -4.322845     -7.763617      4.115494
  H      -2.830411     -8.339198      3.318108
  H      -6.763184     -6.355981      1.923234
  H      -6.147024     -7.302747      3.287509
  H      -4.575354     -5.908642      1.046535
  H      -4.559392     -7.655279      1.438332
  H      -1.139579     -4.427555      1.277625
  H      -2.779678     -4.562274      0.624101
  H      -1.392945     -6.290137      2.739615
  H      -2.113456     -6.848938      1.206094
  C      -2.157386     -2.516034      2.664821
  C      -0.786786     -2.370530      2.920665
  C      -0.192944     -1.114157      3.039880
  C       1.236280     -0.950703      3.421218
  O       1.921953     -0.013387      3.032640
  C       1.777557     -1.982483      4.414971
  O       1.128596     -2.826582      4.984077
  Cl      3.532430     -1.804496      4.700351
  C      -0.958044      0.045836      2.808411
  C      -2.310510     -0.070474      2.547750
  C      -2.939194     -1.334444      2.504931
  C      -4.381426     -1.423073      2.317321
  O      -5.131137     -2.333054      2.595390
  F      -4.924717     -0.290133      1.769996
  C      -6.926552     -4.630033      3.993405
  C      -7.036873     -4.668285      5.393690
  C      -8.071904     -4.025966      6.082715
  C      -8.179385     -4.040038      7.563654
  O      -9.242062     -3.868309      8.155560
  C      -6.883408     -4.218991      8.355746
  O      -5.764676     -3.961290      7.972125
  Cl     -7.163220     -4.772776     10.024246
  C      -9.080971     -3.379640      5.340874
  C      -8.998936     -3.341101      3.960174
  C      -7.929565     -3.936685      3.255111
  C      -7.944725     -3.701177      1.800653
  O      -8.772317     -3.104611      1.168944
  F      -6.889803     -4.273566      1.120188
  C      -2.655591     -5.073251      6.549043
  C      -1.829540     -3.945013      6.543963
  C      -1.412403     -3.326943      7.731438
  C      -0.601930     -2.082610      7.738459
  O       0.192798     -1.802111      8.632335
  C      -0.907243     -1.091646      6.619708
  O      -1.891520     -1.081914      5.914885
  Cl      0.277763      0.244326      6.535022
  C      -1.758309     -3.911182      8.962457
  C      -2.587161     -5.019928      8.991106
  C      -3.082833     -5.599853      7.804829
  C      -4.113112     -6.639571      7.885968
  O      -4.767417     -7.154710      7.013025
  F      -4.355647     -7.024939      9.190140
  H      -0.193592     -3.272799      3.074244
  H      -0.480325      1.022021      2.884202
  H      -2.918255      0.822770      2.410752
  H      -6.286534     -5.246691      5.932242
  H      -9.905269     -2.901038      5.869267
  H      -9.756113     -2.814796      3.378751
  H      -1.484481     -3.565621      5.582387
  H      -1.401485     -3.454963      9.885887
  H      -2.907359     -5.429841      9.947284
  N      -4.466780     -2.867076      5.345290
  H      -4.786761     -3.212190      6.261082
  H      -5.231402     -2.295192      4.973051
  H      -3.671659     -2.236710      5.528222
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.615773353524
  N      -2.695233     -3.814655      2.585761
  C      -2.181672     -4.703578      1.535835
  C      -2.223675     -6.137705      2.033448
  N      -3.490848     -6.379874      2.781037
  C      -4.643448     -6.647807      1.875341
  C      -5.932046     -6.439837      2.649076
  N      -5.780038     -5.222887      3.446367
  Mo     -3.977301     -4.541620      3.924313
  N      -3.049071     -5.604218      5.302298
  C      -2.546356     -6.943976      4.974999
  C      -3.326501     -7.469064      3.788382
  H      -2.671323     -7.637627      5.819101
  H      -1.462843     -6.884484      4.760918
  H      -4.328090     -7.761546      4.126144
  H      -2.839276     -8.343734      3.326734
  H      -6.770375     -6.362684      1.942917
  H      -6.149932     -7.298123      3.311806
  H      -4.587152     -5.920971      1.053476
  H      -4.571458     -7.665287      1.455844
  H      -1.145735     -4.442557      1.267038
  H      -2.787436     -4.578703      0.619337
  H      -1.397381     -6.297469      2.738371
  H      -2.122843     -6.863682      1.209680
  C      -2.152368     -2.522834      2.657137
  C      -0.781573     -2.377648      2.918925
  C      -0.186172     -1.120505      3.034966
  C       1.240426     -0.953261      3.427110
  O       1.937372     -0.036130      3.011001
  C       1.776309     -1.969422      4.440340
  O       1.118070     -2.774979      5.052450
  Cl      3.529553     -1.785395      4.730759
  C      -0.948311      0.039144      2.792207
  C      -2.300290     -0.076068      2.531609
  C      -2.930729     -1.339043      2.493539
  C      -4.372049     -1.424721      2.306329
  O      -5.123817     -2.330846      2.588965
  F      -4.911719     -0.291708      1.755523
  C      -6.923812     -4.618213      3.996922
  C      -7.039832     -4.661674      5.395799
  C      -8.078602     -4.024398      6.083196
  C      -8.196683     -4.057387      7.561924
  O      -9.259152     -3.873060      8.150448
  C      -6.901977     -4.232205      8.354982
  O      -5.781831     -3.995404      7.962182
  Cl     -7.182628     -4.762928     10.031170
  C      -9.084741     -3.373827      5.342801
  C      -8.995525     -3.324449      3.963508
  C      -7.922198     -3.913721      3.259388
  C      -7.928822     -3.651740      1.809000
  O      -8.758687     -3.052615      1.183399
  F      -6.843679     -4.164165      1.128990
  C      -2.646533     -5.075963      6.547706
  C      -1.831548     -3.941411      6.544657
  C      -1.419019     -3.323393      7.732395
  C      -0.636837     -2.063491      7.733824
  O       0.146252     -1.754769      8.628724
  C      -0.973623     -1.091488      6.609450
  O      -1.949140     -1.131625      5.894668
  Cl      0.189659      0.260206      6.482553
  C      -1.752693     -3.915929      8.963180
  C      -2.564048     -5.038050      8.989912
  C      -3.056872     -5.618454      7.801922
  C      -4.064686     -6.680946      7.877649
  O      -4.714685     -7.198374      7.002327
  F      -4.283920     -7.093870      9.177455
  H      -0.191522     -3.278224      3.079003
  H      -0.469692      1.015083      2.865762
  H      -2.906509      0.817726      2.390519
  H      -6.292717     -5.244066      5.935746
  H      -9.912676     -2.901073      5.870860
  H      -9.748592     -2.791548      3.382529
  H      -1.497530     -3.550713      5.583307
  H      -1.399579     -3.457423      9.886898
  H      -2.872728     -5.458746      9.945168
  N      -4.451771     -2.854976      5.340246
  H      -4.777574     -3.200320      6.254244
  H      -5.209749     -2.275682      4.966060
  H      -3.650838     -2.233516      5.527961
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.615725459910
  N      -2.701395     -3.809418      2.589136
  C      -2.181762     -4.698067      1.542829
  C      -2.218000     -6.130557      2.044140
  N      -3.487536     -6.375318      2.786232
  C      -4.634670     -6.643385      1.873913
  C      -5.928225     -6.435558      2.638881
  N      -5.779001     -5.223318      3.442294
  Mo     -3.979155     -4.541563      3.928420
  N      -3.052885     -5.604714      5.307803
  C      -2.550952     -6.944050      4.981079
  C      -3.326256     -7.466504      3.791129
  H      -2.680956     -7.638500      5.823506
  H      -1.466587     -6.885993      4.771919
  H      -4.328992     -7.761071      4.123570
  H      -2.836049     -8.339135      3.329011
  H      -6.761163     -6.351507      1.926464
  H      -6.153950     -7.296263      3.295693
  H      -4.572881     -5.917440      1.051751
  H      -4.559816     -7.661138      1.455728
  H      -1.147115     -4.432068      1.274480
  H      -2.787518     -4.579293      0.625581
  H      -1.394235     -6.284846      2.753147
  H      -2.111022     -6.858309      1.222794
  C      -2.159420     -2.516321      2.662270
  C      -0.787137     -2.367425      2.917532
  C      -0.192194     -1.107808      3.020117
  C       1.238228     -0.931291      3.395432
  O       1.929979     -0.023291      2.951233
  C       1.786059     -1.917620      4.431553
  O       1.137805     -2.713783      5.066283
  Cl      3.552165     -1.767285      4.652407
  C      -0.957438      0.048360      2.771391
  C      -2.310856     -0.070348      2.522325
  C      -2.939681     -1.334119      2.496058
  C      -4.381397     -1.420192      2.316599
  O      -5.131761     -2.325104      2.604569
  F      -4.923721     -0.286180      1.770077
  C      -6.924832     -4.623457      3.993351
  C      -7.038935     -4.658684      5.391870
  C      -8.077235     -4.017407      6.074905
  C      -8.189850     -4.043221      7.552846
  O      -9.253335     -3.881491      8.146429
  C      -6.886139     -4.199059      8.332286
  O      -5.776139     -3.933557      7.928685
  Cl     -7.144131     -4.689014     10.024864
  C      -9.085264     -3.372487      5.332194
  C      -8.999618     -3.335419      3.952387
  C      -7.927629     -3.931646      3.251821
  C      -7.943819     -3.702282      1.796338
  O      -8.770819     -3.105909      1.163494
  F      -6.870205     -4.244628      1.121148
  C      -2.654444     -5.082664      6.556074
  C      -1.829645     -3.955916      6.560448
  C      -1.410394     -3.350898      7.752030
  C      -0.606352     -2.104816      7.761402
  O       0.197385     -1.825938      8.647710
  C      -0.943725     -1.106845      6.660308
  O      -1.939937     -1.107177      5.973796
  Cl      0.252811      0.212735      6.523608
  C      -1.749305     -3.948774      8.978889
  C      -2.574355     -5.061250      8.998165
  C      -3.073269     -5.627759      7.805907
  C      -4.096720     -6.676196      7.873551
  O      -4.772378     -7.157249      6.997790
  F      -4.318350     -7.099902      9.169047
  H      -0.194559     -3.266998      3.075839
  H      -0.479357      1.025445      2.832064
  H      -2.918731      0.821700      2.377354
  H      -6.290038     -5.236009      5.935394
  H      -9.912905     -2.896868      5.858057
  H      -9.756366     -2.811681      3.367982
  H      -1.487235     -3.565901      5.602068
  H      -1.390738     -3.501063      9.905743
  H      -2.889088     -5.484096      9.950394
  N      -4.457488     -2.852294      5.349678
  H      -4.786096     -3.198903      6.262031
  H      -5.215275     -2.274934      4.972421
  H      -3.658681     -2.229387      5.539798
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.615733259586
  N      -2.707808     -3.810503      2.589331
  C      -2.190985     -4.693591      1.537206
  C      -2.224866     -6.128172      2.032650
  N      -3.490538     -6.378176      2.778334
  C      -4.640521     -6.645421      1.869782
  C      -5.931945     -6.441089      2.639728
  N      -5.783277     -5.229505      3.444084
  Mo     -3.982992     -4.546108      3.927962
  N      -3.048472     -5.609171      5.300440
  C      -2.542234     -6.945841      4.968533
  C      -3.321899     -7.469244      3.781906
  H      -2.664393     -7.641974      5.810137
  H      -1.459500     -6.882071      4.752970
  H      -4.322120     -7.766708      4.119333
  H      -2.831444     -8.340296      3.317127
  H      -6.768506     -6.358472      1.930957
  H      -6.152107     -7.302818      3.296963
  H      -4.582597     -5.916514      1.049917
  H      -4.566303     -7.661662      1.447853
  H      -1.156585     -4.426189      1.268721
  H      -2.798548     -4.569706      0.621884
  H      -1.398351     -6.285185      2.737813
  H      -2.120064     -6.851749      1.207421
  C      -2.165141     -2.519107      2.668945
  C      -0.794216     -2.375486      2.931011
  C      -0.199076     -1.118544      3.056140
  C       1.228821     -0.952744      3.444370
  O       1.916496     -0.019272      3.049667
  C       1.765432     -1.968779      4.456899
  O       1.111235     -2.790670      5.051565
  Cl      3.514598     -1.772255      4.761624
  C      -0.962674      0.042179      2.824563
  C      -2.314423     -0.072142      2.562925
  C      -2.943758     -1.334908      2.512750
  C      -4.384849     -1.419350      2.322634
  O      -5.137209     -2.325836      2.601226
  F      -4.922821     -0.283853      1.775186
  C      -6.927628     -4.628473      3.994927
  C      -7.039918     -4.660713      5.394663
  C      -8.074227     -4.011909      6.076939
  C      -8.178031     -4.019217      7.555508
  O      -9.236207     -3.842178      8.154171
  C      -6.870913     -4.174512      8.330786
  O      -5.760419     -3.931001      7.915104
  Cl     -7.115740     -4.723026     10.007049
  C      -9.081180     -3.366217      5.332349
  C      -8.998948     -3.337011      3.951877
  C      -7.930295     -3.939977      3.251917
  C      -7.952076     -3.728690      1.794174
  O      -8.772425     -3.128089      1.158975
  F      -6.882250     -4.283458      1.122965
  C      -2.643157     -5.081695      6.544315
  C      -1.815238     -3.956664      6.536797
  C      -1.397284     -3.338096      7.722246
  C      -0.597041     -2.088534      7.721679
  O       0.194214     -1.794409      8.614241
  C      -0.930569     -1.100707      6.609197
  O      -1.911278     -1.118908      5.900188
  Cl      0.247161      0.238469      6.491827
  C      -1.738270     -3.922815      8.954859
  C      -2.566245     -5.032840      8.985791
  C      -3.067781     -5.609984      7.799967
  C      -4.103942     -6.644668      7.879852
  O      -4.758793     -7.156604      7.005893
  F      -4.317412     -7.063771      9.178359
  H      -0.202714     -3.278195      3.081404
  H      -0.484853      1.017968      2.904927
  H      -2.921117      0.822244      2.428025
  H      -6.292304     -5.239346      5.938400
  H      -9.904662     -2.883057      5.857783
  H      -9.755969     -2.814844      3.366506
  H      -1.470741     -3.577669      5.574808
  H      -1.380832     -3.465008      9.877218
  H      -2.884911     -5.442283      9.942585
  N      -4.461089     -2.863359      5.343898
  H      -4.799059     -3.205716      6.254644
  H      -5.209599     -2.276698      4.961955
  H      -3.655283     -2.249738      5.538189
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.615813365580
  N      -2.699876     -3.812202      2.586657
  C      -2.184694     -4.697562      1.535035
  C      -2.220754     -6.132157      2.031766
  N      -3.486191     -6.379887      2.779589
  C      -4.638007     -6.650887      1.873697
  C      -5.927150     -6.446769      2.647744
  N      -5.778734     -5.228800      3.444271
  Mo     -3.978190     -4.543823      3.925419
  N      -3.046251     -5.603965      5.302023
  C      -2.538326     -6.941813      4.973099
  C      -3.317134     -7.468908      3.786492
  H      -2.659646     -7.636525      5.816190
  H      -1.455357     -6.877480      4.757972
  H      -4.317327     -7.765319      4.124963
  H      -2.826888     -8.341421      3.324053
  H      -6.766693     -6.372899      1.942469
  H      -6.141003     -7.305178      3.311513
  H      -4.583994     -5.923193      1.052422
  H      -4.563074     -7.667811      1.453462
  H      -1.149814     -4.432363      1.265744
  H      -2.791982     -4.573647      0.619434
  H      -1.393571     -6.289683      2.736088
  H      -2.117765     -6.856725      1.207147
  C      -2.160818     -2.519761      2.658749
  C      -0.790683     -2.374067      2.919899
  C      -0.196529     -1.117091      3.037986
  C       1.231411     -0.952361      3.425015
  O       1.922627     -0.023951      3.024556
  C       1.769543     -1.979622      4.424661
  O       1.116271     -2.811074      5.007489
  Cl      3.524109     -1.802949      4.711417
  C      -0.960075      0.042452      2.799751
  C      -2.311655     -0.073791      2.535380
  C      -2.940719     -1.337418      2.494061
  C      -4.382100     -1.425323      2.302897
  O      -5.133349     -2.332385      2.584645
  F      -4.921735     -0.294419      1.747586
  C      -6.922674     -4.625221      3.994255
  C      -7.036808     -4.669764      5.393480
  C      -8.072617     -4.029575      6.082708
  C      -8.182765     -4.054847      7.562439
  O      -9.243563     -3.877316      8.155895
  C      -6.884350     -4.230940      8.350345
  O      -5.768598     -3.966722      7.962558
  Cl     -7.159151     -4.762474     10.026781
  C      -9.079896     -3.379094      5.343113
  C      -8.992943     -3.330733      3.963326
  C      -7.920780     -3.920567      3.257849
  C      -7.927465     -3.660073      1.807474
  O      -8.752272     -3.054917      1.182610
  F      -6.839770     -4.170356      1.129884
  C      -2.651198     -5.074439      6.549753
  C      -1.829947     -3.943683      6.548513
  C      -1.418188     -3.326535      7.737561
  C      -0.623071     -2.073556      7.743776
  O       0.167718     -1.780099      8.636929
  C      -0.944965     -1.092239      6.622332
  O      -1.922949     -1.110870      5.909426
  Cl      0.234520      0.246054      6.507415
  C      -1.761598     -3.915237      8.967262
  C      -2.583015     -5.029855      8.992189
  C      -3.074788     -5.608778      7.803436
  C      -4.096729     -6.657423      7.879284
  O      -4.749564     -7.171052      7.003702
  F      -4.331928     -7.056000      9.180703
  H      -0.198805     -3.275495      3.077638
  H      -0.482286      1.018677      2.874886
  H      -2.918516      0.819483      2.394199
  H      -6.289001     -5.252210      5.931825
  H      -9.905407     -2.903433      5.872300
  H      -9.746159     -2.797160      3.383271
  H      -1.486581     -3.558569      5.588386
  H      -1.409189     -3.458265      9.892007
  H      -2.901019     -5.444950      9.946856
  N      -4.455574     -2.859689      5.338915
  H      -4.796195     -3.203422      6.248129
  H      -5.201208     -2.269756      4.956834
  H      -3.647253     -2.250451      5.535935
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.615869369486
  N      -2.703294     -3.811173      2.584221
  C      -2.183596     -4.700179      1.538090
  C      -2.218510     -6.132294      2.041042
  N      -3.487593     -6.376691      2.784329
  C      -4.635724     -6.645437      1.872996
  C      -5.928574     -6.437933      2.639483
  N      -5.779220     -5.223564      3.440235
  Mo     -3.978426     -4.542451      3.926356
  N      -3.049849     -5.603747      5.305582
  C      -2.548738     -6.943916      4.979853
  C      -3.325585     -7.467269      3.790360
  H      -2.678249     -7.637676      5.823239
  H      -1.464399     -6.886475      4.769929
  H      -4.328211     -7.760868      4.124044
  H      -2.836338     -8.340656      3.328561
  H      -6.762756     -6.357126      1.928525
  H      -6.151541     -7.297470      3.298796
  H      -4.575398     -5.919420      1.050790
  H      -4.560670     -7.663165      1.454807
  H      -1.149194     -4.433939      1.268969
  H      -2.789838     -4.582571      0.621024
  H      -1.394220     -6.284862      2.749817
  H      -2.111378     -6.861072      1.220604
  C      -2.160243     -2.519227      2.658184
  C      -0.788816     -2.373960      2.916551
  C      -0.191683     -1.116518      3.023197
  C       1.237800     -0.946905      3.404198
  O       1.934157     -0.037976      2.969161
  C       1.779156     -1.949521      4.427278
  O       1.123725     -2.744285      5.056805
  Cl      3.539283     -1.784445      4.682083
  C      -0.954277      0.041898      2.776798
  C      -2.307633     -0.073455      2.523757
  C      -2.938811     -1.336087      2.492799
  C      -4.380895     -1.420789      2.310771
  O      -5.132771     -2.325021      2.598106
  F      -4.920931     -0.287480      1.760551
  C      -6.924132     -4.621991      3.992618
  C      -7.037054     -4.660992      5.391293
  C      -8.073306     -4.019958      6.078810
  C      -8.187880     -4.049726      7.557889
  O      -9.249678     -3.867708      8.148360
  C      -6.888862     -4.208116      8.346294
  O      -5.772006     -3.969669      7.944816
  Cl     -7.157941     -4.715920     10.031349
  C      -9.079541     -3.369152      5.338911
  C      -8.994318     -3.326051      3.959193
  C      -7.924879     -3.922182      3.254881
  C      -7.936508     -3.673918      1.802049
  O      -8.767263     -3.076905      1.172964
  F      -6.876678     -4.232736      1.118219
  C      -2.651819     -5.077726      6.553382
  C      -1.833108     -3.945573      6.557317
  C      -1.421146     -3.335096      7.749290
  C      -0.629785     -2.080494      7.760821
  O       0.159260     -1.787961      8.655776
  C      -0.957097     -1.095368      6.645118
  O      -1.936130     -1.116789      5.934263
  Cl      0.219917      0.243597      6.529345
  C      -1.760199     -3.931989      8.976394
  C      -2.574942     -5.051703      8.995846
  C      -3.066181     -5.624663      7.803784
  C      -4.076822     -6.685087      7.872696
  O      -4.737791     -7.185342      6.995396
  F      -4.278525     -7.124179      9.166366
  H      -0.199587     -3.274932      3.077294
  H      -0.474613      1.017903      2.842229
  H      -2.913547      0.820148      2.380362
  H      -6.288298     -5.240976      5.931458
  H      -9.905044     -2.892321      5.867085
  H      -9.748473     -2.795235      3.377805
  H      -1.493197     -3.553070      5.598876
  H      -1.408144     -3.479263      9.903332
  H      -2.887432     -5.476086      9.948202
  N      -4.450982     -2.849697      5.345862
  H      -4.788672     -3.192925      6.256083
  H      -5.199673     -2.264295      4.963390
  H      -3.647356     -2.234458      5.540205
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.615881213227
  N      -2.708989     -3.810583      2.587340
  C      -2.194983     -4.695292      1.534691
  C      -2.227324     -6.129865      2.031172
  N      -3.491227     -6.379710      2.780949
  C      -4.643644     -6.649478      1.876086
  C      -5.932174     -6.443143      2.649880
  N      -5.780383     -5.228402      3.449210
  Mo     -3.980351     -4.545643      3.929460
  N      -3.043697     -5.608000      5.301407
  C      -2.538735     -6.945456      4.969689
  C      -3.320410     -7.470136      3.784980
  H      -2.659558     -7.640750      5.812558
  H      -1.456169     -6.882963      4.752392
  H      -4.319905     -7.766968      4.125117
  H      -2.831299     -8.341932      3.319980
  H      -6.771399     -6.363090      1.944068
  H      -6.150156     -7.302655      3.310879
  H      -4.588688     -5.922372      1.054421
  H      -4.570325     -7.666712      1.456256
  H      -1.161553     -4.427882      1.262494
  H      -2.805177     -4.572927      0.620801
  H      -1.398559     -6.286072      2.733972
  H      -2.124713     -6.854238      1.206238
  C      -2.166413     -2.518163      2.665206
  C      -0.795840     -2.372243      2.929824
  C      -0.201398     -1.113936      3.049613
  C       1.225965     -0.943465      3.439280
  O       1.920538     -0.027233      3.016874
  C       1.762248     -1.942774      4.468655
  O       1.107088     -2.747841      5.085003
  Cl      3.520411     -1.773003      4.735194
  C      -0.964370      0.045049      2.807640
  C      -2.315699     -0.071020      2.545165
  C      -2.944696     -1.334176      2.502213
  C      -4.385329     -1.419036      2.311040
  O      -5.138071     -2.323408      2.594358
  F      -4.922172     -0.285610      1.757875
  C      -6.923847     -4.623742      3.997549
  C      -7.040465     -4.657452      5.396842
  C      -8.076132     -4.007482      6.076171
  C      -8.188015     -4.022522      7.553950
  O      -9.249589     -3.853318      8.148661
  C      -6.885901     -4.193881      8.334053
  O      -5.774076     -3.932147      7.933239
  Cl     -7.145347     -4.733699     10.010692
  C      -9.079429     -3.358939      5.329637
  C      -8.992093     -3.326883      3.949600
  C      -7.922504     -3.930944      3.252341
  C      -7.940001     -3.716479      1.794844
  O      -8.755814     -3.109966      1.159863
  F      -6.867460     -4.267229      1.125131
  C      -2.639892     -5.084905      6.547204
  C      -1.812611     -3.960368      6.543256
  C      -1.394563     -3.345444      7.729966
  C      -0.595269     -2.096332      7.727676
  O       0.198167     -1.800054      8.617658
  C      -0.944881     -1.108141      6.621234
  O      -1.937809     -1.126545      5.929747
  Cl      0.228420      0.233252      6.487296
  C      -1.734423     -3.933569      8.961314
  C      -2.561142     -5.044848      8.988947
  C      -3.061606     -5.619468      7.801090
  C      -4.090312     -6.662042      7.876253
  O      -4.751992     -7.163518      7.001323
  F      -4.326217     -7.063251      9.176537
  H      -0.203741     -3.273325      3.084008
  H      -0.486736      1.021390      2.882531
  H      -2.922336      0.822478      2.403679
  H      -6.296651     -5.239253      5.942810
  H      -9.904787     -2.876769      5.853125
  H      -9.746357     -2.802564      3.362493
  H      -1.468294     -3.578312      5.582294
  H      -1.376202     -3.478472      9.884741
  H      -2.877498     -5.459004      9.944471
  N      -4.452265     -2.857559      5.342726
  H      -4.808125     -3.200272      6.246777
  H      -5.183844     -2.254458      4.953759
  H      -3.633873     -2.265166      5.550046
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.615956612249
  N      -2.709933     -3.810842      2.582770
  C      -2.187702     -4.697915      1.536920
  C      -2.218239     -6.129509      2.040946
  N      -3.486448     -6.377315      2.783459
  C      -4.633155     -6.648003      1.871181
  C      -5.927407     -6.442580      2.635878
  N      -5.781214     -5.228112      3.436478
  Mo     -3.981584     -4.544844      3.925803
  N      -3.049796     -5.603653      5.304203
  C      -2.545149     -6.942110      4.978035
  C      -3.321390     -7.467096      3.789350
  H      -2.672070     -7.636090      5.820952
  H      -1.461366     -6.881190      4.766955
  H      -4.323111     -7.763416      4.123317
  H      -2.829793     -8.338914      3.327337
  H      -6.761146     -6.363090      1.924125
  H      -6.149071     -7.302192      3.295355
  H      -4.572959     -5.921876      1.049082
  H      -4.555991     -7.665550      1.453168
  H      -1.153941     -4.428562      1.268365
  H      -2.794295     -4.582009      0.619975
  H      -1.394030     -6.279209      2.750342
  H      -2.108581     -6.858265      1.220955
  C      -2.167207     -2.519323      2.659957
  C      -0.796146     -2.375331      2.919576
  C      -0.200159     -1.118405      3.036355
  C       1.229095     -0.952309      3.418622
  O       1.914548     -0.017699      3.022404
  C       1.768542     -1.968783      4.428077
  O       1.116657     -2.796720      5.017432
  Cl      3.520530     -1.781394      4.719991
  C      -0.964017      0.041308      2.800765
  C      -2.316464     -0.073445      2.542135
  C      -2.946320     -1.336288      2.499221
  C      -4.388001     -1.421181      2.311679
  O      -5.140614     -2.325925      2.595411
  F      -4.926086     -0.287722      1.759968
  C      -6.926132     -4.628633      3.990349
  C      -7.035273     -4.666056      5.389452
  C      -8.069277     -4.023737      6.078179
  C      -8.172696     -4.045023      7.557404
  O      -9.231629     -3.875469      8.156741
  C      -6.866160     -4.203700      8.332891
  O      -5.755820     -3.948841      7.923522
  Cl     -7.116559     -4.721430     10.017731
  C      -9.079872     -3.377428      5.339720
  C      -8.999548     -3.338883      3.959423
  C      -7.930096     -3.933798      3.253845
  C      -7.946410     -3.694465      1.800170
  O      -8.772713     -3.094238      1.171387
  F      -6.860548     -4.212606      1.125123
  C      -2.652887     -5.074970      6.550990
  C      -1.826993     -3.947754      6.551321
  C      -1.413366     -3.334550      7.741433
  C      -0.610573     -2.086285      7.751433
  O       0.182632     -1.802138      8.645371
  C      -0.923820     -1.097897      6.633996
  O      -1.898577     -1.109379      5.916621
  Cl      0.268883      0.227059      6.521688
  C      -1.759233     -3.924131      8.970198
  C      -2.584047     -5.036420      8.993132
  C      -3.077884     -5.610548      7.802871
  C      -4.104835     -6.654735      7.875155
  O      -4.772283     -7.147931      6.999820
  F      -4.315838     -7.083994      9.170472
  H      -0.206356     -3.278007      3.075700
  H      -0.485593      1.017280      2.875013
  H      -2.922826      0.820622      2.404074
  H      -6.283587     -5.243471      5.928439
  H      -9.903714     -2.899432      5.869299
  H      -9.756697     -2.811717      3.378721
  H      -1.480237     -3.563683      5.592102
  H      -1.406211     -3.469857      9.895958
  H      -2.904112     -5.452025      9.946811
  N      -4.455792     -2.850771      5.341695
  H      -4.797514     -3.189414      6.252051
  H      -5.201213     -2.264388      4.954410
  H      -3.653252     -2.233919      5.536258
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.615933185058
  N      -2.704227     -3.811774      2.587941
  C      -2.187742     -4.696690      1.536546
  C      -2.220960     -6.131154      2.033933
  N      -3.486516     -6.380417      2.781355
  C      -4.637709     -6.651195      1.874561
  C      -5.927383     -6.447259      2.647673
  N      -5.778718     -5.230044      3.444938
  Mo     -3.978861     -4.545703      3.928492
  N      -3.044990     -5.606352      5.303718
  C      -2.538268     -6.944254      4.973938
  C      -3.317656     -7.470247      3.787292
  H      -2.659810     -7.639447      5.816883
  H      -1.455230     -6.880811      4.758711
  H      -4.317914     -7.766263      4.125943
  H      -2.828016     -8.342786      3.324155
  H      -6.766487     -6.372289      1.941823
  H      -6.142158     -7.306046      3.310718
  H      -4.583280     -5.923048      1.053747
  H      -4.562247     -7.667880      1.453793
  H      -1.153578     -4.429590      1.266551
  H      -2.795699     -4.574650      0.621121
  H      -1.393624     -6.286519      2.738573
  H      -2.116405     -6.856119      1.209789
  C      -2.165786     -2.518330      2.661376
  C      -0.795987     -2.370635      2.924710
  C      -0.202590     -1.112419      3.038647
  C       1.225274     -0.942847      3.425440
  O       1.921222     -0.028925      3.000269
  C       1.768521     -1.962732      4.429786
  O       1.116251     -2.778446      5.035651
  Cl      3.526967     -1.792761      4.694993
  C      -0.966544      0.045303      2.793511
  C      -2.317858     -0.072641      2.529328
  C      -2.946090     -1.336678      2.492235
  C      -4.387070     -1.425045      2.299456
  O      -5.138918     -2.330454      2.584041
  F      -4.925327     -0.295591      1.739734
  C      -6.922266     -4.624757      3.993645
  C      -7.037710     -4.665832      5.393064
  C      -8.072345     -4.020286      6.079376
  C      -8.184285     -4.041310      7.558813
  O      -9.243474     -3.851264      8.151129
  C      -6.884870     -4.204537      8.347846
  O      -5.769856     -3.946234      7.954006
  Cl     -7.153922     -4.742954     10.022751
  C      -9.075896     -3.366880      5.337555
  C      -8.987640     -3.322135      3.957800
  C      -7.918054     -3.919238      3.254700
  C      -7.923605     -3.664914      1.802856
  O      -8.747263     -3.059195      1.174564
  F      -6.864107     -4.225660      1.120188
  C      -2.649596     -5.079779      6.552404
  C      -1.828495     -3.949342      6.553753
  C      -1.415194     -3.336317      7.744199
  C      -0.621688     -2.082707      7.752177
  O       0.171959     -1.791116      8.643474
  C      -0.952866     -1.097417      6.637458
  O      -1.936083     -1.114856      5.931842
  Cl      0.225564      0.240979      6.516601
  C      -1.755771     -3.929553      8.972565
  C      -2.575989     -5.045180      8.994906
  C      -3.069896     -5.619637      7.804715
  C      -4.089322     -6.670983      7.878057
  O      -4.740230     -7.185260      7.000970
  F      -4.308693     -7.088170      9.176368
  H      -0.204139     -3.270802      3.085279
  H      -0.489479      1.022190      2.864884
  H      -2.925015      0.819802      2.383833
  H      -6.292452     -5.249673      5.933584
  H      -9.899807     -2.886377      5.864899
  H      -9.738486     -2.787357      3.375745
  H      -1.486189     -3.561036      5.594531
  H      -1.401954     -3.475583      9.898269
  H      -2.891457     -5.464502      9.948576
  N      -4.451540     -2.857184      5.339575
  H      -4.809180     -3.197538      6.243664
  H      -5.181434     -2.253824      4.948112
  H      -3.634528     -2.263172      5.547412
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.616037322956
  N      -2.709872     -3.810980      2.582841
  C      -2.190346     -4.698321      1.535222
  C      -2.221529     -6.130830      2.037468
  N      -3.488512     -6.378520      2.782924
  C      -4.637642     -6.648482      1.873303
  C      -5.929562     -6.441455      2.641497
  N      -5.779946     -5.226730      3.441441
  Mo     -3.979823     -4.544935      3.927326
  N      -3.046010     -5.605195      5.303340
  C      -2.543946     -6.944776      4.975959
  C      -3.322694     -7.468904      3.788312
  H      -2.670383     -7.638698      5.819420
  H      -1.460246     -6.885921      4.763266
  H      -4.324079     -7.763928      4.124492
  H      -2.833249     -8.341552      3.325300
  H      -6.765255     -6.361099      1.931963
  H      -6.150740     -7.300794      3.301653
  H      -4.579016     -5.922332      1.051099
  H      -4.562495     -7.666138      1.454958
  H      -1.156803     -4.429820      1.264861
  H      -2.798250     -4.581071      0.619193
  H      -1.395581     -6.282291      2.744572
  H      -2.114475     -6.858787      1.216286
  C      -2.166850     -2.519141      2.659600
  C      -0.796297     -2.374816      2.922621
  C      -0.199769     -1.117661      3.037266
  C       1.228534     -0.949747      3.423620
  O       1.923640     -0.033996      3.000887
  C       1.765325     -1.954278      4.446963
  O       1.108802     -2.758236      5.063724
  Cl      3.523264     -1.785934      4.714505
  C      -0.961728      0.041677      2.793552
  C      -2.313912     -0.072960      2.533594
  C      -2.944775     -1.335489      2.494843
  C      -4.386270     -1.419543      2.306385
  O      -5.139793     -2.322672      2.592501
  F      -4.922866     -0.286861      1.751362
  C      -6.923663     -4.624040      3.993560
  C      -7.036208     -4.661827      5.392880
  C      -8.070713     -4.016701      6.078997
  C      -8.182468     -4.041333      7.557880
  O      -9.243727     -3.866237      8.151372
  C      -6.882364     -4.210422      8.342325
  O      -5.767446     -3.959494      7.943112
  Cl     -7.148416     -4.736105     10.022059
  C      -9.076582     -3.366171      5.337887
  C      -8.992436     -3.326956      3.957829
  C      -7.924012     -3.926145      3.254620
  C      -7.938470     -3.689632      1.800256
  O      -8.761815     -3.086161      1.170050
  F      -6.867978     -4.235599      1.122821
  C      -2.646069     -5.078987      6.550117
  C      -1.821939     -3.951089      6.550146
  C      -1.408680     -3.337303      7.739766
  C      -0.611954     -2.086011      7.745642
  O       0.173632     -1.790112      8.642557
  C      -0.943313     -1.100959      6.630902
  O      -1.924123     -1.122941      5.922299
  Cl      0.228556      0.242752      6.516356
  C      -1.751776     -3.927514      8.969016
  C      -2.572971     -5.042588      8.992372
  C      -3.066361     -5.617803      7.802237
  C      -4.086511     -6.668790      7.874116
  O      -4.749710     -7.167164      6.998100
  F      -4.303199     -7.091609      9.170783
  H      -0.206827     -3.276646      3.080889
  H      -0.482600      1.017528      2.865127
  H      -2.919380      0.821101      2.391061
  H      -6.288704     -5.243012      5.933796
  H      -9.901068     -2.886932      5.865448
  H      -9.747040     -2.797945      3.375388
  H      -1.477988     -3.564907      5.590582
  H      -1.398618     -3.472467      9.894402
  H      -2.889735     -5.460360      9.946234
  N      -4.447777     -2.850426      5.341761
  H      -4.801384     -3.189718      6.247668
  H      -5.181692     -2.251687      4.951019
  H      -3.635994     -2.248700      5.545963
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.616035255492
  N      -2.712301     -3.811220      2.584091
  C      -2.194215     -4.696758      1.534588
  C      -2.223143     -6.129744      2.035552
  N      -3.488071     -6.379963      2.783191
  C      -4.638197     -6.652231      1.875900
  C      -5.928866     -6.447448      2.646554
  N      -5.780333     -5.230984      3.443805
  Mo     -3.981197     -4.546488      3.928424
  N      -3.044743     -5.605189      5.303444
  C      -2.538497     -6.942640      4.974594
  C      -3.317967     -7.469159      3.788825
  H      -2.660402     -7.637085      5.817988
  H      -1.455578     -6.879583      4.759352
  H      -4.317965     -7.766139      4.127353
  H      -2.827461     -8.341046      3.325605
  H      -6.766592     -6.370696      1.939055
  H      -6.145987     -7.306030      3.308965
  H      -4.582716     -5.925563      1.053901
  H      -4.561927     -7.669563      1.457054
  H      -1.161170     -4.427200      1.263173
  H      -2.803525     -4.578754      0.619626
  H      -1.395616     -6.281034      2.740788
  H      -2.116813     -6.856582      1.213349
  C      -2.171291     -2.518496      2.660631
  C      -0.801017     -2.372136      2.924117
  C      -0.207124     -1.114018      3.042056
  C       1.221057     -0.944807      3.428139
  O       1.908713     -0.015402      3.023383
  C       1.761465     -1.958324      4.440087
  O       1.110370     -2.783297      5.034532
  Cl      3.514259     -1.770639      4.728193
  C      -0.971479      0.044459      2.802317
  C      -2.322715     -0.072371      2.538435
  C      -2.950819     -1.336028      2.495259
  C      -4.391525     -1.422590      2.301654
  O      -5.144505     -2.326527      2.586284
  F      -4.927733     -0.291619      1.742880
  C      -6.923872     -4.627042      3.993647
  C      -7.037206     -4.662000      5.392591
  C      -8.071224     -4.013810      6.076118
  C      -8.176612     -4.028223      7.554792
  O      -9.234756     -3.853022      8.153606
  C      -6.869923     -4.185950      8.331083
  O      -5.761292     -3.920441      7.924166
  Cl     -7.118688     -4.722552     10.009975
  C      -9.077388     -3.365565      5.333449
  C      -8.992574     -3.329810      3.953372
  C      -7.923244     -3.930132      3.252501
  C      -7.936144     -3.696823      1.797645
  O      -8.755643     -3.090352      1.166280
  F      -6.862465     -4.240362      1.123425
  C      -2.648258     -5.079994      6.551504
  C      -1.823593     -3.952501      6.553505
  C      -1.408973     -3.341460      7.744181
  C      -0.608606     -2.092075      7.753238
  O       0.191644     -1.809255      8.641477
  C      -0.933588     -1.102086      6.640985
  O      -1.915882     -1.112299      5.933975
  Cl      0.258949      0.222609      6.516025
  C      -1.751393     -3.934841      8.972150
  C      -2.575426     -5.047896      8.993660
  C      -3.070941     -5.619675      7.802716
  C      -4.094482     -6.667401      7.873434
  O      -4.755149     -7.168015      6.996411
  F      -4.315545     -7.087631      9.170255
  H      -0.209710     -3.273352      3.081439
  H      -0.494523      1.021136      2.877105
  H      -2.929737      0.820724      2.396514
  H      -6.290268     -5.242240      5.935408
  H      -9.900971     -2.883507      5.859794
  H      -9.746432     -2.801682      3.369208
  H      -1.477527     -3.566487      5.594854
  H      -1.396264     -3.482809      9.898246
  H      -2.892631     -5.466786      9.946862
  N      -4.451643     -2.851461      5.338181
  H      -4.814084     -3.188614      6.241397
  H      -5.177414     -2.246306      4.942207
  H      -3.633563     -2.259443      5.546985
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.616069198555
  N      -2.712551     -3.810769      2.583433
  C      -2.193009     -4.696693      1.534831
  C      -2.221639     -6.129436      2.036547
  N      -3.487345     -6.379522      2.783021
  C      -4.636723     -6.651318      1.874386
  C      -5.928257     -6.445753      2.643519
  N      -5.779787     -5.229753      3.441690
  Mo     -3.980581     -4.546471      3.928312
  N      -3.044779     -5.605487      5.303570
  C      -2.539505     -6.943577      4.975086
  C      -3.318437     -7.469302      3.788385
  H      -2.662961     -7.638016      5.818286
  H      -1.456288     -6.881665      4.760935
  H      -4.318862     -7.766097      4.125862
  H      -2.827847     -8.341111      3.325070
  H      -6.764954     -6.367875      1.934961
  H      -6.146950     -7.304525      3.305183
  H      -4.579854     -5.925037      1.052161
  H      -4.560477     -7.668848      1.456003
  H      -1.159975     -4.426643      1.263916
  H      -2.801807     -4.579637      0.619397
  H      -1.394795     -6.279994      2.742778
  H      -2.114235     -6.856764      1.214899
  C      -2.170937     -2.518439      2.660541
  C      -0.800799     -2.373297      2.924679
  C      -0.205410     -1.115823      3.040906
  C       1.222728     -0.947852      3.427527
  O       1.915205     -0.026451      3.012785
  C       1.761324     -1.959592      4.442280
  O       1.107216     -2.775160      5.046400
  Cl      3.517447     -1.784941      4.717714
  C      -0.968215      0.043147      2.798467
  C      -2.319750     -0.072475      2.535227
  C      -2.949456     -1.335477      2.494230
  C      -4.390551     -1.420660      2.301915
  O      -5.144344     -2.323657      2.587596
  F      -4.926008     -0.289368      1.742922
  C      -6.923247     -4.626534      3.992986
  C      -7.035714     -4.664534      5.392117
  C      -8.069206     -4.017969      6.078189
  C      -8.176933     -4.038799      7.557117
  O      -9.235499     -3.859652      8.154054
  C      -6.873422     -4.205402      8.336873
  O      -5.761313     -3.948827      7.933581
  Cl     -7.131216     -4.735753     10.016265
  C      -9.074955     -3.366861      5.337409
  C      -8.990864     -3.327617      3.957339
  C      -7.922624     -3.927159      3.254148
  C      -7.935396     -3.688264      1.800165
  O      -8.756494     -3.081660      1.170528
  F      -6.864902     -4.234491      1.122949
  C      -2.647633     -5.079191      6.551160
  C      -1.822033     -3.952307      6.551860
  C      -1.408744     -3.339068      7.741866
  C      -0.609535     -2.089056      7.749157
  O       0.182129     -1.799221      8.642746
  C      -0.936885     -1.101648      6.635260
  O      -1.917957     -1.117687      5.926647
  Cl      0.244720      0.233277      6.517206
  C      -1.753623     -3.929085      8.970690
  C      -2.577940     -5.041839      8.993445
  C      -3.072113     -5.615796      7.803051
  C      -4.097466     -6.661625      7.874975
  O      -4.759061     -7.161654      6.998479
  F      -4.316306     -7.083026      9.171759
  H      -0.210553     -3.275049      3.083028
  H      -0.490056      1.019351      2.871681
  H      -2.925699      0.821148      2.392079
  H      -6.288421     -5.246054      5.932969
  H      -9.898280     -2.885984      5.865256
  H      -9.744588     -2.797254      3.375024
  H      -1.475433     -3.567601      5.592745
  H      -1.400320     -3.474740      9.896356
  H      -2.897200     -5.458142      9.947108
  N      -4.448469     -2.850935      5.339428
  H      -4.811855     -3.187718      6.242415
  H      -5.173431     -2.245011      4.943215
  H      -3.630966     -2.258552      5.548766
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.616076014649
  N      -2.714184     -3.811101      2.581794
  C      -2.193992     -4.697702      1.534027
  C      -2.222018     -6.130061      2.036978
  N      -3.487965     -6.379716      2.783367
  C      -4.637192     -6.651639      1.874493
  C      -5.928825     -6.445844      2.643387
  N      -5.780041     -5.229734      3.441277
  Mo     -3.980782     -4.546639      3.928116
  N      -3.044532     -5.605401      5.303548
  C      -2.540826     -6.944214      4.975720
  C      -3.319953     -7.469562      3.788854
  H      -2.665330     -7.638298      5.819274
  H      -1.457412     -6.883755      4.761999
  H      -4.320712     -7.765503      4.126128
  H      -2.829976     -8.341822      3.325696
  H      -6.765292     -6.367819      1.934603
  H      -6.147926     -7.304481      3.305129
  H      -4.580182     -5.925591      1.052082
  H      -4.560792     -7.669289      1.456422
  H      -1.161112     -4.427399      1.262865
  H      -2.802767     -4.581861      0.618411
  H      -1.395264     -6.279541      2.743558
  H      -2.114156     -6.858190      1.216072
  C      -2.172161     -2.518845      2.658880
  C      -0.802220     -2.374038      2.924111
  C      -0.206433     -1.116755      3.039936
  C       1.221570     -0.948852      3.427234
  O       1.914625     -0.028494      3.011096
  C       1.758741     -1.957671      4.445607
  O       1.103299     -2.769220      5.053735
  Cl      3.514898     -1.783828      4.721170
  C      -0.968708      0.042266      2.796037
  C      -2.320237     -0.072945      2.532461
  C      -2.950379     -1.335765      2.491886
  C      -4.391556     -1.420464      2.299385
  O      -5.145912     -2.322683      2.586018
  F      -4.926234     -0.289470      1.738951
  C      -6.923354     -4.625899      3.992679
  C      -7.035890     -4.662732      5.391850
  C      -8.069553     -4.015536      6.077546
  C      -8.179259     -4.035950      7.556641
  O      -9.239709     -3.861090      8.151459
  C      -6.877110     -4.196406      8.340142
  O      -5.764778     -3.935310      7.940354
  Cl     -7.137231     -4.730894     10.017743
  C      -9.075306     -3.365283      5.336116
  C      -8.990874     -3.326617      3.956059
  C      -7.922604     -3.926558      3.253403
  C      -7.934834     -3.687330      1.799411
  O      -8.755810     -3.080397      1.169548
  F      -6.865674     -4.235813      1.121902
  C      -2.646419     -5.079322      6.551081
  C      -1.821719     -3.951725      6.552500
  C      -1.407882     -3.339724      7.743016
  C      -0.609402     -2.089304      7.751317
  O       0.179368     -1.798142      8.647027
  C      -0.937514     -1.101615      6.638058
  O      -1.917831     -1.119491      5.928464
  Cl      0.238874      0.238245      6.525209
  C      -1.751365     -3.931431      8.971420
  C      -2.573262     -5.045964      8.993379
  C      -3.066944     -5.619469      7.802600
  C      -4.086576     -6.670849      7.873637
  O      -4.748802     -7.169992      6.997144
  F      -4.301526     -7.096226      9.169748
  H      -0.212869     -3.275753      3.083881
  H      -0.490249      1.018357      2.868936
  H      -2.925780      0.820856      2.388654
  H      -6.288934     -5.244198      5.933045
  H      -9.898963     -2.884398      5.863468
  H      -9.744491     -2.796584      3.373281
  H      -1.476745     -3.565155      5.593523
  H      -1.397672     -3.477959      9.897376
  H      -2.889988     -5.464953      9.946729
  N      -4.445585     -2.848363      5.338576
  H      -4.812188     -3.183623      6.240826
  H      -5.167194     -2.239876      4.940231
  H      -3.627089     -2.257930      5.549231
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.616091794842
  N      -2.716991     -3.810325      2.581790
  C      -2.195476     -4.696902      1.534631
  C      -2.221531     -6.128929      2.038586
  N      -3.487445     -6.379615      2.784664
  C      -4.636084     -6.652246      1.875219
  C      -5.928245     -6.446544      2.643156
  N      -5.779975     -5.230197      3.440640
  Mo     -3.981254     -4.547028      3.929356
  N      -3.044019     -5.605112      5.304666
  C      -2.540079     -6.943809      4.976948
  C      -3.319010     -7.469401      3.790061
  H      -2.664570     -7.637842      5.820553
  H      -1.456657     -6.883233      4.763368
  H      -4.319691     -7.765740      4.127227
  H      -2.828621     -8.341431      3.326905
  H      -6.764295     -6.368775      1.933845
  H      -6.147558     -7.304959      3.305108
  H      -4.578820     -5.926464      1.052611
  H      -4.559035     -7.670006      1.457571
  H      -1.162971     -4.425288      1.263410
  H      -2.804371     -4.582523      0.618920
  H      -1.394805     -6.276703      2.745557
  H      -2.112444     -6.857534      1.218255
  C      -2.175061     -2.517815      2.659305
  C      -0.805325     -2.372823      2.925525
  C      -0.209543     -1.115412      3.040856
  C       1.218408     -0.947123      3.428249
  O       1.911969     -0.028004      3.010063
  C       1.757158     -1.958258      4.443220
  O       1.102502     -2.770624      5.051230
  Cl      3.513711     -1.785155      4.716408
  C      -0.971753      0.043352      2.795730
  C      -2.323032     -0.072074      2.531005
  C      -2.953094     -1.334916      2.490553
  C      -4.394079     -1.419459      2.296221
  O      -5.149278     -2.320502      2.583914
  F      -4.927193     -0.289291      1.732522
  C      -6.923037     -4.626140      3.992161
  C      -7.035052     -4.662396      5.391281
  C      -8.067978     -4.014198      6.076936
  C      -8.176586     -4.034460      7.555909
  O      -9.235882     -3.857792      8.152184
  C      -6.873840     -4.199994      8.337226
  O      -5.761685     -3.940893      7.935659
  Cl     -7.132515     -4.736189     10.014360
  C      -9.073456     -3.363228      5.335826
  C      -8.989735     -3.325484      3.955700
  C      -7.922378     -3.926909      3.252927
  C      -7.935404     -3.689425      1.798655
  O      -8.755312     -3.081019      1.168825
  F      -6.868253     -4.241523      1.120901
  C      -2.646690     -5.079467      6.552609
  C      -1.821025     -3.952654      6.554882
  C      -1.407520     -3.341415      7.745828
  C      -0.608753     -2.091236      7.754869
  O       0.181861     -1.801699      8.649497
  C      -0.935303     -1.103883      6.641044
  O      -1.915047     -1.121521      5.930631
  Cl      0.244034      0.233013      6.525619
  C      -1.752080     -3.933313      8.973847
  C      -2.574937     -5.047167      8.994947
  C      -3.068593     -5.619639      7.803630
  C      -4.089511     -6.669840      7.873616
  O      -4.753469     -7.166199      6.996851
  F      -4.303939     -7.097332      9.169113
  H      -0.216132     -3.274536      3.086066
  H      -0.493427      1.019532      2.868304
  H      -2.928419      0.821632      2.385927
  H      -6.288066     -5.243987      5.932480
  H      -9.896447     -2.881422      5.863366
  H      -9.743267     -2.795319      3.372940
  H      -1.474865     -3.566108      5.596294
  H      -1.398709     -3.480329      9.900155
  H      -2.892677     -5.466152      9.947956
  N      -4.443199     -2.845433      5.337381
  H      -4.817120     -3.177358      6.237889
  H      -5.157897     -2.231981      4.934186
  H      -3.621804     -2.260153      5.551191
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.616111635833
  N      -2.726643     -3.809603      2.579851
  C      -2.202093     -4.695207      1.533333
  C      -2.221507     -6.126668      2.039226
  N      -3.486318     -6.381535      2.785659
  C      -4.633881     -6.657408      1.875717
  C      -5.926866     -6.452103      2.642170
  N      -5.780072     -5.234047      3.437036
  Mo     -3.983095     -4.550647      3.931298
  N      -3.042393     -5.606893      5.305579
  C      -2.536810     -6.944880      4.977509
  C      -3.314998     -7.471271      3.790505
  H      -2.660583     -7.639273      5.820824
  H      -1.453445     -6.883103      4.764180
  H      -4.315014     -7.769814      4.127762
  H      -2.822887     -8.342066      3.326826
  H      -6.762562     -6.376494      1.932263
  H      -6.145438     -7.309341      3.305860
  H      -4.577120     -5.932959      1.051952
  H      -4.554777     -7.675736      1.459887
  H      -1.171007     -4.419275      1.261192
  H      -2.812191     -4.584573      0.617980
  H      -1.394036     -6.269765      2.746281
  H      -2.109497     -6.856005      1.219933
  C      -2.184631     -2.516817      2.659695
  C      -0.815640     -2.372645      2.929804
  C      -0.219142     -1.115517      3.046613
  C       1.209087     -0.947436      3.433602
  O       1.900983     -0.025989      3.017415
  C       1.748867     -1.957537      4.448536
  O       1.095681     -2.772276      5.055303
  Cl      3.505752     -1.784790      4.719282
  C      -0.980454      0.043404      2.799803
  C      -2.330940     -0.071339      2.530494
  C      -2.961545     -1.333780      2.487356
  C      -4.402062     -1.416717      2.286456
  O      -5.160537     -2.314025      2.576217
  F      -4.929548     -0.288061      1.713960
  C      -6.921946     -4.629507      3.989629
  C      -7.031057     -4.665651      5.389068
  C      -8.061123     -4.014926      6.076373
  C      -8.164551     -4.033717      7.555359
  O      -9.220288     -3.852612      8.156441
  C      -6.857623     -4.198164      8.330007
  O      -5.748958     -3.933331      7.922586
  Cl     -7.105516     -4.737615     10.007309
  C      -9.067010     -3.362132      5.337500
  C      -8.986068     -3.324646      3.957157
  C      -7.921276     -3.928188      3.252338
  C      -7.935325     -3.688809      1.798362
  O      -8.752652     -3.074783      1.170670
  F      -6.872734     -4.246698      1.118147
  C      -2.646846     -5.081424      6.554110
  C      -1.817528     -3.957454      6.556973
  C      -1.405507     -3.345816      7.748209
  C      -0.602242     -2.098291      7.758251
  O       0.187810     -1.811956      8.654465
  C      -0.927095     -1.107065      6.647437
  O      -1.906253     -1.121150      5.935945
  Cl      0.254106      0.228164      6.535974
  C      -1.755151     -3.935146      8.976041
  C      -2.582400     -5.045800      8.996491
  C      -3.075417     -5.617608      7.804589
  C      -4.103119     -6.661280      7.873452
  O      -4.770337     -7.152405      6.996288
  F      -4.317438     -7.091710      9.167997
  H      -0.227454     -3.275047      3.090865
  H      -0.501882      1.019425      2.873209
  H      -2.935192      0.822724      2.382792
  H      -6.283718     -5.248277      5.928990
  H      -9.887567     -2.878117      5.866799
  H      -9.739382     -2.792542      3.375897
  H      -1.466056     -3.574331      5.599011
  H      -1.402910     -3.482021      9.902711
  H      -2.904954     -5.461764      9.949211
  N      -4.436203     -2.841016      5.333006
  H      -4.832287     -3.163804      6.227389
  H      -5.129312     -2.211966      4.916238
  H      -3.604843     -2.273678      5.556869
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.616122251189
  N      -2.728430     -3.808807      2.580598
  C      -2.202487     -4.694542      1.534860
  C      -2.221147     -6.125771      2.041472
  N      -3.486354     -6.381012      2.787053
  C      -4.633270     -6.656936      1.876166
  C      -5.926863     -6.452147      2.641749
  N      -5.780599     -5.234078      3.436572
  Mo     -3.983929     -4.550545      3.932566
  N      -3.043141     -5.606513      5.307128
  C      -2.537453     -6.944446      4.979038
  C      -3.315435     -7.470853      3.791830
  H      -2.661107     -7.638941      5.822315
  H      -1.454064     -6.882539      4.765818
  H      -4.315590     -7.769274      4.128776
  H      -2.823254     -8.341652      3.328274
  H      -6.762129     -6.376784      1.931305
  H      -6.145546     -7.309375      3.305397
  H      -4.576180     -5.932020      1.052842
  H      -4.553511     -7.675017      1.459925
  H      -1.171389     -4.418041      1.263374
  H      -2.811949     -4.584733      0.619006
  H      -1.394102     -6.267777      2.749263
  H      -2.108011     -6.855510      1.222707
  C      -2.186716     -2.515741      2.659988
  C      -0.818017     -2.371307      2.931162
  C      -0.221578     -1.114127      3.046885
  C       1.206461     -0.945747      3.434192
  O       1.898068     -0.023755      3.018661
  C       1.747987     -1.959784      4.443980
  O       1.095955     -2.777681      5.047720
  Cl      3.504697     -1.785753      4.715204
  C      -0.982864      0.044479      2.798646
  C      -2.333037     -0.070563      2.527823
  C      -2.963556     -1.333097      2.485344
  C      -4.403899     -1.416186      2.282290
  O      -5.163238     -2.312443      2.572853
  F      -4.929737     -0.288926      1.705458
  C      -6.922340     -4.629044      3.989146
  C      -7.031390     -4.663477      5.388652
  C      -8.061762     -4.012316      6.075279
  C      -8.165927     -4.029743      7.554334
  O      -9.222427     -3.851020      8.154693
  C      -6.859915     -4.194160      8.330758
  O      -5.751150     -3.925821      7.926040
  Cl     -7.109512     -4.740623     10.005386
  C      -9.068027     -3.361042      5.335578
  C      -8.987080     -3.325182      3.955169
  C      -7.922103     -3.929192      3.251112
  C      -7.936069     -3.691715      1.796876
  O      -8.752192     -3.076869      1.168534
  F      -6.872573     -4.249268      1.117828
  C      -2.647710     -5.081243      6.555911
  C      -1.818911     -3.956844      6.559477
  C      -1.405263     -3.347159      7.751204
  C      -0.601634     -2.099877      7.762564
  O       0.189019     -1.815017      8.658765
  C      -0.922680     -1.109396      6.650250
  O      -1.900299     -1.122905      5.936593
  Cl      0.260398      0.224249      6.539934
  C      -1.753483     -3.938405      8.978546
  C      -2.579615     -5.049851      8.998255
  C      -3.073347     -5.620345      7.806061
  C      -4.097761     -6.667109      7.874403
  O      -4.765883     -7.157201      6.997494
  F      -4.307147     -7.102457      9.168116
  H      -0.230283     -3.273637      3.094391
  H      -0.504484      1.020613      2.871706
  H      -2.937135      0.823337      2.378607
  H      -6.283812     -5.245262      5.929055
  H      -9.888944     -2.876972      5.864257
  H      -9.740652     -2.794261      3.373181
  H      -1.469254     -3.571846      5.601564
  H      -1.400177     -3.486628      9.905458
  H      -2.900147     -5.468018      9.950698
  N      -4.434304     -2.836930      5.331034
  H      -4.833072     -3.156013      6.225506
  H      -5.124509     -2.206822      4.911110
  H      -3.603702     -2.268914      5.555747
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668067-XTKy/orca E -7997.616129456796
  N      -2.730152     -3.808644      2.579399
  C      -2.204279     -4.694472      1.533600
  C      -2.221797     -6.125627      2.040458
  N      -3.486412     -6.381479      2.786843
  C      -4.633730     -6.658292      1.876621
  C      -5.927074     -6.453121      2.642696
  N      -5.780607     -5.234301      3.436333
  Mo     -3.984155     -4.551026      3.932400
  N      -3.042924     -5.606685      5.306918
  C      -2.536850     -6.944475      4.978803
  C      -3.314581     -7.471232      3.791595
  H      -2.660296     -7.639044      5.822146
  H      -1.453429     -6.882376      4.765707
  H      -4.314535     -7.770208      4.128692
  H      -2.822049     -8.341811      3.327964
  H      -6.762660     -6.378487      1.932543
  H      -6.145421     -7.309825      3.307152
  H      -4.577225     -5.933887      1.052805
  H      -4.553890     -7.676619      1.460993
  H      -1.173476     -4.417509      1.261507
  H      -2.814190     -4.585178      0.617972
  H      -1.394213     -6.266963      2.747784
  H      -2.108690     -6.855511      1.221801
  C      -2.187849     -2.515719      2.658498
  C      -0.819302     -2.371892      2.930830
  C      -0.222209     -1.115035      3.046658
  C       1.205544     -0.947169      3.435256
  O       1.897352     -0.024675      3.021143
  C       1.745899     -1.960563      4.446386
  O       1.093029     -2.776947      5.051177
  Cl      3.502276     -1.785806      4.719942
  C      -0.982704      0.043912      2.797500
  C      -2.332702     -0.070486      2.525512
  C      -2.963889     -1.332705      2.482773
  C      -4.404191     -1.414871      2.278405
  O      -5.164684     -2.309756      2.569844
  F      -4.928231     -0.287930      1.699090
  C      -6.921829     -4.628733      3.989347
  C      -7.030012     -4.662233      5.389131
  C      -8.060280     -4.010921      6.075837
  C      -8.163806     -4.027379      7.554955
  O      -9.220336     -3.850016      8.155652
  C      -6.857224     -4.189072      8.331142
  O      -5.749020     -3.919521      7.925790
  Cl     -7.105355     -4.735903     10.005895
  C      -9.067158     -3.360498      5.336198
  C      -8.986746     -3.325137      3.955744
  C      -7.921942     -3.929175      3.251435
  C      -7.936258     -3.691586      1.797212
  O      -8.752220     -3.076018      1.169260
  F      -6.874474     -4.251355      1.117375
  C      -2.647592     -5.081744      6.555949
  C      -1.819974     -3.956495      6.560560
  C      -1.407215     -3.347260      7.752902
  C      -0.604866     -2.099205      7.765608
  O       0.185412     -1.814463      8.662231
  C      -0.925595     -1.108509      6.653466
  O      -1.902766     -1.122096      5.939257
  Cl      0.257346      0.225473      6.543901
  C      -1.754858     -3.940032      8.979697
  C      -2.579417     -5.052648      8.998350
  C      -3.072221     -5.622752      7.805596
  C      -4.094467     -6.671742      7.872693
  O      -4.763148     -7.160599      6.995450
  F      -4.302850     -7.109054      9.165976
  H      -0.232296     -3.274328      3.095136
  H      -0.503886      1.019815      2.870836
  H      -2.936193      0.823716      2.375576
  H      -6.282211     -5.243708      5.929584
  H      -9.888075     -2.876532      5.864992
  H      -9.740655     -2.794549      3.373861
  H      -1.470849     -3.570259      5.602962
  H      -1.402089     -3.488637      9.907009
  H      -2.899271     -5.472292      9.950385
  N      -4.431324     -2.835328      5.328676
  H      -4.830435     -3.153008      6.223534
  H      -5.121165     -2.205021      4.908271
  H      -3.601053     -2.267106      5.554337
