78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.219143050775
  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      -6.104248     -3.335233      5.376973
  H      -4.698977     -2.805316      6.004250
  H      -5.253543     -4.286951      6.386729
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.281483937331
  N      -2.648596     -3.904246      2.750012
  C      -2.194771     -4.656268      1.593400
  C      -2.281520     -6.122622      1.982712
  N      -3.531118     -6.310376      2.759597
  C      -4.633447     -6.665602      1.837759
  C      -5.931859     -6.496787      2.612361
  N      -5.694127     -5.360717      3.469395
  Mo     -4.086146     -4.446992      3.948473
  N      -3.063525     -5.496440      5.167784
  C      -2.556951     -6.848066      4.922545
  C      -3.334759     -7.407573      3.740683
  H      -2.688674     -7.492258      5.798020
  H      -1.475270     -6.779894      4.725447
  H      -4.305766     -7.756883      4.103871
  H      -2.807189     -8.245476      3.270796
  H      -6.776660     -6.343254      1.932789
  H      -6.172072     -7.376089      3.230355
  H      -4.623822     -5.962659      0.998223
  H      -4.511262     -7.688379      1.463707
  H      -1.170729     -4.387742      1.312247
  H      -2.850492     -4.423589      0.738288
  H      -1.422416     -6.377400      2.610303
  H      -2.277108     -6.771794      1.100675
  C      -2.160455     -2.604336      2.857214
  C      -0.801374     -2.384136      3.037385
  C      -0.287968     -1.089734      3.085751
  C       1.118953     -0.830215      3.458025
  O       1.759243      0.133273      3.079858
  C       1.692956     -1.817089      4.460809
  O       1.052733     -2.638164      5.075268
  Cl      3.399192     -1.600077      4.730198
  C      -1.130498      0.006230      2.814410
  C      -2.479581     -0.184184      2.621599
  C      -3.031320     -1.481579      2.695440
  C      -4.426043     -1.743566      2.643635
  O      -4.967235     -2.827780      2.935131
  F      -5.257571     -0.718120      2.379462
  C      -6.744813     -4.611987      3.979613
  C      -6.877697     -4.585276      5.379509
  C      -7.897202     -3.855550      6.020862
  C      -8.127506     -3.785579      7.495559
  O      -9.233577     -3.503997      7.932750
  C      -7.014663     -4.020224      8.495606
  O      -5.820782     -4.060019      8.294722
  Cl     -7.620910     -4.196540     10.110282
  C      -8.827356     -3.177245      5.211251
  C      -8.708892     -3.186634      3.837885
  C      -7.665553     -3.866663      3.189837
  C      -7.573811     -3.663839      1.743390
  O      -8.357931     -3.144491      1.013649
  F      -6.384125     -4.109984      1.200554
  C      -2.577902     -4.965492      6.394324
  C      -1.599532     -3.970866      6.360675
  C      -1.109040     -3.405363      7.545219
  C      -0.254076     -2.191046      7.542637
  O       0.652300     -1.977848      8.321043
  C      -0.730811     -1.129503      6.571507
  O      -1.722789     -1.187602      5.884220
  Cl      0.237651      0.324939      6.612356
  C      -1.502197     -3.924529      8.780566
  C      -2.464477     -4.909176      8.835265
  C      -3.047668     -5.403881      7.663646
  C      -4.225407     -6.256134      7.740997
  O      -4.928542     -6.629287      6.848687
  F      -4.565069     -6.586784      9.014606
  H      -0.140094     -3.234795      3.134687
  H      -0.698813      0.997608      2.794555
  H      -3.137492      0.656126      2.445796
  H      -6.258087     -5.270771      5.943108
  H      -9.639517     -2.649951      5.692805
  H      -9.419068     -2.648698      3.223401
  H      -1.189255     -3.649682      5.409936
  H      -1.075672     -3.514748      9.685974
  H      -2.806550     -5.279501      9.792051
  N      -5.112743     -3.625669      5.622042
  H      -6.056934     -3.324040      5.398419
  H      -4.643141     -2.802232      6.010509
  H      -5.195673     -4.284790      6.389384
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.325024919571
  N      -2.638208     -3.896894      2.739256
  C      -2.196384     -4.660359      1.579970
  C      -2.287382     -6.124508      1.973121
  N      -3.537138     -6.310725      2.759195
  C      -4.646958     -6.665027      1.841873
  C      -5.940846     -6.494008      2.617987
  N      -5.709829     -5.353947      3.477893
  Mo     -4.079865     -4.439891      3.952552
  N      -3.046092     -5.494615      5.183806
  C      -2.548103     -6.850315      4.924217
  C      -3.335898     -7.406309      3.746315
  H      -2.678095     -7.497653      5.800391
  H      -1.465744     -6.789176      4.718083
  H      -4.307648     -7.751757      4.113992
  H      -2.812754     -8.247632      3.272739
  H      -6.786499     -6.339997      1.937468
  H      -6.180353     -7.374705      3.236897
  H      -4.637606     -5.962353      1.000649
  H      -4.525905     -7.690228      1.467706
  H      -1.170782     -4.396987      1.291787
  H      -2.855835     -4.429006      0.725138
  H      -1.425667     -6.380937      2.598543
  H      -2.290336     -6.778734      1.092007
  C      -2.146235     -2.595433      2.846399
  C      -0.782069     -2.387178      3.019747
  C      -0.254385     -1.097451      3.071993
  C       1.161284     -0.861144      3.436461
  O       1.811817      0.099113      3.059655
  C       1.737568     -1.869595      4.431392
  O       1.089729     -2.689171      5.044198
  Cl      3.454737     -1.679543      4.685427
  C      -1.088762      0.011865      2.813187
  C      -2.443535     -0.166485      2.628553
  C      -3.007750     -1.461442      2.697125
  C      -4.406189     -1.711444      2.654036
  O      -4.956228     -2.795448      2.944360
  F      -5.228278     -0.677616      2.396534
  C      -6.778266     -4.615499      3.977463
  C      -6.940937     -4.592738      5.378860
  C      -7.981232     -3.875715      6.003609
  C      -8.229967     -3.824134      7.473126
  O      -9.337775     -3.551076      7.909022
  C      -7.103056     -4.070202      8.468932
  O      -5.916999     -4.100859      8.235173
  Cl     -7.681297     -4.275875     10.096695
  C      -8.904680     -3.195802      5.185105
  C      -8.761559     -3.200058      3.813672
  C      -7.701302     -3.873717      3.178428
  C      -7.613143     -3.662648      1.726870
  O      -8.413636     -3.144411      1.007136
  F      -6.427366     -4.102344      1.165938
  C      -2.552260     -4.962421      6.411228
  C      -1.586655     -3.950162      6.370557
  C      -1.090827     -3.380517      7.553557
  C      -0.254647     -2.149322      7.551972
  O       0.657188     -1.935746      8.324972
  C      -0.754246     -1.068182      6.594775
  O      -1.751085     -1.130269      5.919441
  Cl      0.209175      0.397362      6.644659
  C      -1.458389     -3.911379      8.793726
  C      -2.405632     -4.915156      8.856657
  C      -2.999458     -5.416114      7.689399
  C      -4.161716     -6.297003      7.797912
  O      -4.885314     -6.692409      6.923059
  F      -4.452674     -6.637833      9.084157
  H      -0.128247     -3.248311      3.109349
  H      -0.646896      1.003217      2.797168
  H      -3.096986      0.684389      2.463136
  H      -6.334422     -5.281824      5.950654
  H      -9.731605     -2.675045      5.657000
  H      -9.468966     -2.664775      3.187233
  H      -1.190659     -3.614156      5.414548
  H      -1.025312     -3.496425      9.698767
  H      -2.728745     -5.296638      9.819538
  N      -5.075938     -3.568184      5.638983
  H      -6.012181     -3.250418      5.417369
  H      -4.588953     -2.740636      6.016796
  H      -5.153775     -4.212555      6.420225
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.355417103778
  N      -2.624727     -3.889439      2.724961
  C      -2.195874     -4.668978      1.566950
  C      -2.292396     -6.130249      1.967120
  N      -3.543482     -6.315737      2.761488
  C      -4.662463     -6.670522      1.851236
  C      -5.952185     -6.496179      2.630575
  N      -5.731427     -5.349209      3.491265
  Mo     -4.073816     -4.435250      3.953630
  N      -3.028019     -5.496540      5.203123
  C      -2.543976     -6.856857      4.930018
  C      -3.339697     -7.407318      3.757493
  H      -2.674857     -7.506418      5.806515
  H      -1.461355     -6.806966      4.714653
  H      -4.314163     -7.745436      4.127185
  H      -2.822422     -8.253756      3.282568
  H      -6.799441     -6.343697      1.949618
  H      -6.189079     -7.377642      3.251699
  H      -4.653013     -5.970188      1.006821
  H      -4.542119     -7.698524      1.479064
  H      -1.168778     -4.411748      1.271926
  H      -2.857686     -4.441837      0.711159
  H      -1.429830     -6.387712      2.592700
  H      -2.301907     -6.791573      1.089140
  C      -2.133604     -2.583204      2.834301
  C      -0.766402     -2.372455      3.012995
  C      -0.237527     -1.080384      3.069994
  C       1.178089     -0.843147      3.440876
  O       1.828480      0.118265      3.064819
  C       1.761428     -1.847906      4.451443
  O       1.112450     -2.660512      5.070709
  Cl      3.482889     -1.649865      4.706929
  C      -1.069890      0.032706      2.811486
  C      -2.425324     -0.146627      2.626626
  C      -2.991105     -1.442305      2.690760
  C      -4.391803     -1.682972      2.652072
  O      -4.947950     -2.763567      2.943486
  F      -5.204744     -0.643042      2.394801
  C      -6.814441     -4.621295      3.980771
  C      -7.001011     -4.596479      5.382252
  C      -8.058292     -3.892866      5.988146
  C      -8.332794     -3.859291      7.453104
  O      -9.443354     -3.594632      7.880563
  C      -7.204654     -4.122448      8.462149
  O      -6.023036     -4.145070      8.218250
  Cl     -7.788117     -4.354352     10.090375
  C      -8.977319     -3.213180      5.161660
  C      -8.811904     -3.216065      3.791816
  C      -7.737629     -3.886693      3.172589
  C      -7.646975     -3.677850      1.716405
  O      -8.456742     -3.163377      1.000167
  F      -6.461612     -4.116302      1.153219
  C      -2.526166     -4.966993      6.425160
  C      -1.558180     -3.957144      6.375554
  C      -1.050559     -3.387911      7.553206
  C      -0.201422     -2.163703      7.537909
  O       0.719458     -1.961547      8.301367
  C      -0.689211     -1.067770      6.570124
  O      -1.688622     -1.123927      5.905393
  Cl      0.318627      0.376218      6.595396
  C      -1.411078     -3.912895      8.799923
  C      -2.363979     -4.917280      8.870837
  C      -2.967370     -5.421188      7.706070
  C      -4.132379     -6.308348      7.827537
  O      -4.866094     -6.709675      6.959798
  F      -4.404501     -6.649206      9.120776
  H      -0.113742     -3.237036      3.104394
  H      -0.627758      1.027149      2.800665
  H      -3.079922      0.707918      2.466054
  H      -6.398414     -5.283774      5.966919
  H      -9.817482     -2.698513      5.623194
  H      -9.515406     -2.685244      3.152679
  H      -1.165564     -3.623002      5.414804
  H      -0.968632     -3.496623      9.703477
  H      -2.681577     -5.297097      9.839356
  N      -5.040740     -3.502256      5.651092
  H      -5.972645     -3.170164      5.429709
  H      -4.536948     -2.674391      6.011754
  H      -5.116760     -4.131233      6.450696
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.375115170969
  N      -2.605119     -3.882277      2.700696
  C      -2.196748     -4.674850      1.543570
  C      -2.295702     -6.131127      1.952605
  N      -3.541801     -6.313374      2.759508
  C      -4.673180     -6.666932      1.861516
  C      -5.957023     -6.488540      2.648454
  N      -5.744619     -5.335588      3.509274
  Mo     -4.055891     -4.426751      3.951114
  N      -2.997485     -5.491042      5.216908
  C      -2.522526     -6.852068      4.929444
  C      -3.329553     -7.398347      3.763895
  H      -2.652800     -7.505376      5.804497
  H      -1.440420     -6.810741      4.705549
  H      -4.304711     -7.729671      4.138974
  H      -2.819899     -8.249127      3.286278
  H      -6.807348     -6.337874      1.969884
  H      -6.189451     -7.370422      3.271708
  H      -4.665673     -5.969161      1.014330
  H      -4.555617     -7.696862      1.490880
  H      -1.169747     -4.425664      1.237337
  H      -2.863714     -4.450290      0.690384
  H      -1.430438     -6.389654      2.574931
  H      -2.315838     -6.799958      1.079480
  C      -2.108475     -2.582394      2.807991
  C      -0.735655     -2.391530      2.967655
  C      -0.186345     -1.110780      3.030165
  C       1.241094     -0.916392      3.375325
  O       1.910776      0.034542      3.011513
  C       1.819740     -1.974661      4.345855
  O       1.156336     -2.789123      4.944868
  Cl      3.555908     -1.841092      4.563624
  C      -1.004022      0.020990      2.805144
  C      -2.365850     -0.138729      2.639706
  C      -2.950205     -1.427446      2.690397
  C      -4.357621     -1.645551      2.666189
  O      -4.927550     -2.718483      2.950919
  F      -5.153347     -0.590264      2.421385
  C      -6.837365     -4.617899      3.993607
  C      -7.034461     -4.593570      5.392823
  C      -8.097076     -3.902620      5.988590
  C      -8.368276     -3.897285      7.452528
  O      -9.467993     -3.637110      7.902982
  C      -7.212059     -4.200191      8.435123
  O      -6.042523     -4.227649      8.145740
  Cl     -7.756994     -4.475156     10.074123
  C      -9.017253     -3.218184      5.166750
  C      -8.843004     -3.219009      3.796853
  C      -7.762989     -3.888718      3.183870
  C      -7.676052     -3.683482      1.723732
  O      -8.492716     -3.171402      1.013565
  F      -6.495445     -4.124880      1.156726
  C      -2.506321     -4.952520      6.435431
  C      -1.574791     -3.905860      6.402121
  C      -1.103434     -3.328222      7.590965
  C      -0.308879     -2.066873      7.599912
  O       0.595420     -1.838531      8.373257
  C      -0.843216     -0.961957      6.647872
  O      -1.837850     -1.048814      5.983491
  Cl      0.111263      0.523541      6.714281
  C      -1.451225     -3.878711      8.830929
  C      -2.367225     -4.920082      8.883451
  C      -2.943055     -5.432453      7.707730
  C      -4.080050     -6.364028      7.812815
  O      -4.795957     -6.780933      6.938584
  F      -4.340528     -6.729502      9.103394
  H      -0.096010     -3.269116      3.040835
  H      -0.547712      1.010266      2.802309
  H      -3.010909      0.728680      2.503095
  H      -6.431195     -5.278356      5.984974
  H      -9.862385     -2.707879      5.626633
  H      -9.544982     -2.689845      3.152869
  H      -1.186585     -3.541266      5.448483
  H      -1.034845     -3.452364      9.743562
  H      -2.680893     -5.319487      9.846053
  N      -4.988298     -3.434766      5.661500
  H      -5.919944     -3.089114      5.444662
  H      -4.466681     -2.610887      6.002892
  H      -5.061654     -4.049485      6.476448
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.389463512204
  N      -2.595552     -3.875453      2.689218
  C      -2.196941     -4.680886      1.538078
  C      -2.303390     -6.134645      1.952448
  N      -3.550955     -6.316847      2.761259
  C      -4.689156     -6.667857      1.870415
  C      -5.970411     -6.487845      2.659748
  N      -5.772192     -5.329624      3.521367
  Mo     -4.055384     -4.427026      3.948031
  N      -2.989917     -5.496927      5.230951
  C      -2.529124     -6.859312      4.931655
  C      -3.341020     -7.398063      3.771117
  H      -2.660862     -7.516567      5.803879
  H      -1.447757     -6.828871      4.700846
  H      -4.319706     -7.721209      4.144786
  H      -2.838142     -8.253220      3.292763
  H      -6.820470     -6.340524      1.979681
  H      -6.199920     -7.370736      3.283127
  H      -4.679882     -5.972280      1.021120
  H      -4.572477     -7.698931      1.500960
  H      -1.168195     -4.439251      1.228652
  H      -2.862030     -4.458663      0.682520
  H      -1.441261     -6.396180      2.578356
  H      -2.326293     -6.808568      1.082721
  C      -2.099999     -2.575330      2.797925
  C      -0.725881     -2.377090      2.977406
  C      -0.181298     -1.092574      3.045783
  C       1.240169     -0.879785      3.414335
  O       1.903905      0.070753      3.045519
  C       1.824576     -1.900385      4.434574
  O       1.166782     -2.691216      5.063046
  Cl      3.557548     -1.723632      4.668953
  C      -0.997718      0.036628      2.804437
  C      -2.357077     -0.128824      2.628548
  C      -2.938632     -1.417588      2.677860
  C      -4.349279     -1.626637      2.655734
  O      -4.925745     -2.690821      2.941807
  F      -5.133606     -0.564763      2.403366
  C      -6.878450     -4.624345      3.994019
  C      -7.092779     -4.599433      5.390621
  C      -8.167559     -3.919932      5.971839
  C      -8.463072     -3.929469      7.433122
  O      -9.566586     -3.673016      7.871699
  C      -7.316564     -4.247113      8.439607
  O      -6.143634     -4.268581      8.170842
  Cl     -7.897566     -4.537805     10.065868
  C      -9.082804     -3.236341      5.143952
  C      -8.890880     -3.235998      3.775720
  C      -7.801080     -3.902457      3.176183
  C      -7.707279     -3.702189      1.712900
  O      -8.524110     -3.193791      1.000837
  F      -6.525590     -4.143238      1.152633
  C      -2.489217     -4.961358      6.440760
  C      -1.548488     -3.925923      6.390731
  C      -1.049041     -3.352459      7.568949
  C      -0.220572     -2.113741      7.552992
  O       0.706605     -1.903029      8.301766
  C      -0.736156     -1.001348      6.585098
  O      -1.745458     -1.072337      5.944844
  Cl      0.289858      0.440864      6.589490
  C      -1.387287     -3.888597      8.818003
  C      -2.315879     -4.918803      8.887658
  C      -2.911938     -5.433477      7.722348
  C      -4.051873     -6.362968      7.857048
  O      -4.787280     -6.786826      7.005618
  F      -4.276684     -6.720633      9.158110
  H      -0.087051     -3.253942      3.064075
  H      -0.545828      1.028447      2.807351
  H      -3.003909      0.737636      2.489636
  H      -6.491407     -5.278070      5.992337
  H      -9.936586     -2.730910      5.594264
  H      -9.587484     -2.710167      3.122443
  H      -1.167802     -3.574801      5.429264
  H      -0.951076     -3.464651      9.723039
  H      -2.620145     -5.309989      9.856755
  N      -4.959288     -3.370780      5.659692
  H      -5.889179     -3.012547      5.443736
  H      -4.419915     -2.550754      5.979706
  H      -5.034340     -3.966708      6.488968
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.399479913556
  N      -2.577248     -3.871979      2.669105
  C      -2.192817     -4.689016      1.523277
  C      -2.302684     -6.138970      1.946624
  N      -3.546946     -6.317939      2.761731
  C      -4.696407     -6.665056      1.884184
  C      -5.972439     -6.480949      2.680972
  N      -5.783090     -5.317015      3.539646
  Mo     -4.037143     -4.427084      3.940130
  N      -2.970591     -5.497506      5.238810
  C      -2.517485     -6.858469      4.932982
  C      -3.335606     -7.393030      3.778237
  H      -2.650585     -7.519714      5.802169
  H      -1.436618     -6.836137      4.698590
  H      -4.316641     -7.707415      4.153211
  H      -2.841688     -8.254116      3.300832
  H      -6.824538     -6.339476      2.002146
  H      -6.197480     -7.363559      3.306375
  H      -4.688186     -5.973079      1.031915
  H      -4.584623     -7.697318      1.516040
  H      -1.164156     -4.456274      1.205287
  H      -2.859315     -4.469830      0.668053
  H      -1.441625     -6.401619      2.573547
  H      -2.330285     -6.819499      1.082168
  C      -2.077587     -2.575726      2.775379
  C      -0.700782     -2.378376      2.953042
  C      -0.155235     -1.095858      3.029234
  C       1.267636     -0.890758      3.394272
  O       1.935898      0.059155      3.039760
  C       1.851171     -1.937481      4.396222
  O       1.188731     -2.735587      5.006577
  Cl      3.590391     -1.789096      4.608633
  C      -0.967579      0.038453      2.806657
  C      -2.327398     -0.124632      2.635405
  C      -2.909808     -1.412098      2.669837
  C      -4.325132     -1.607199      2.653118
  O      -4.910973     -2.661339      2.935000
  F      -5.094086     -0.533983      2.398137
  C      -6.900543     -4.623186      4.005017
  C      -7.117830     -4.599074      5.399002
  C      -8.196771     -3.926405      5.975980
  C      -8.489047     -3.952037      7.436988
  O      -9.584762     -3.694134      7.891098
  C      -7.327053     -4.296151      8.427166
  O      -6.158517     -4.318140      8.142198
  Cl     -7.895587     -4.614395     10.054176
  C      -9.112681     -3.242544      5.150865
  C      -8.916944     -3.242258      3.782490
  C      -7.824512     -3.906725      3.185991
  C      -7.731065     -3.711610      1.720555
  O      -8.547332     -3.203985      1.008473
  F      -6.549410     -4.151832      1.164285
  C      -2.483127     -4.964785      6.448871
  C      -1.564724     -3.909888      6.408658
  C      -1.082922     -3.331952      7.590030
  C      -0.271168     -2.083498      7.573438
  O       0.655043     -1.856217      8.317099
  C      -0.807552     -0.977085      6.601876
  O      -1.824194     -1.061536      5.975572
  Cl      0.214489      0.468749      6.584577
  C      -1.418063     -3.877033      8.836052
  C      -2.328222     -4.924979      8.896074
  C      -2.906048     -5.447898      7.725208
  C      -4.030795     -6.400559      7.844767
  O      -4.754903     -6.828069      6.988111
  F      -4.253859     -6.772670      9.143768
  H      -0.064442     -3.257613      3.037970
  H      -0.515206      1.029483      2.822140
  H      -2.973857      0.744224      2.512978
  H      -6.507670     -5.266929      6.005365
  H      -9.967435     -2.738083      5.599645
  H      -9.611574     -2.716795      3.127257
  H      -1.187210     -3.547458      5.450489
  H      -0.997075     -3.447316      9.745103
  H      -2.633218     -5.322464      9.862273
  N      -4.902189     -3.301436      5.650117
  H      -5.831017     -2.931661      5.440800
  H      -4.341833     -2.487821      5.943196
  H      -4.978896     -3.878986      6.494495
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.406705338544
  N      -2.562408     -3.870913      2.653542
  C      -2.187576     -4.695122      1.511051
  C      -2.303332     -6.143057      1.937394
  N      -3.545768     -6.319861      2.754896
  C      -4.705619     -6.657085      1.887351
  C      -5.976364     -6.471992      2.692219
  N      -5.793548     -5.306633      3.552424
  Mo     -4.021527     -4.435262      3.929821
  N      -2.961006     -5.506967      5.239224
  C      -2.512841     -6.866648      4.926459
  C      -3.336859     -7.394331      3.773559
  H      -2.646720     -7.534702      5.790474
  H      -1.432032     -6.850061      4.690382
  H      -4.320437     -7.700330      4.148726
  H      -2.852846     -8.260639      3.294880
  H      -6.830302     -6.334713      2.014494
  H      -6.197639     -7.357048      3.315773
  H      -4.697839     -5.964519      1.035395
  H      -4.601006     -7.688921      1.514987
  H      -1.157980     -4.471860      1.187712
  H      -2.852867     -4.474789      0.655124
  H      -1.444894     -6.409729      2.566309
  H      -2.332935     -6.826343      1.075002
  C      -2.056236     -2.580779      2.757460
  C      -0.678028     -2.388531      2.941651
  C      -0.128827     -1.109388      3.025508
  C       1.295154     -0.909325      3.394650
  O       1.970332      0.032812      3.037708
  C       1.867513     -1.949191      4.416615
  O       1.193041     -2.715940      5.052015
  Cl      3.607243     -1.809558      4.629163
  C      -0.934017      0.030205      2.809043
  C      -2.295285     -0.127514      2.637842
  C      -2.880914     -1.412555      2.661387
  C      -4.302279     -1.595055      2.648591
  O      -4.899575     -2.639379      2.926135
  F      -5.054948     -0.511033      2.385692
  C      -6.922242     -4.624905      4.013569
  C      -7.138311     -4.607343      5.405987
  C      -8.218169     -3.939556      5.986713
  C      -8.500639     -3.977481      7.449300
  O      -9.589601     -3.718981      7.917988
  C      -7.324546     -4.332615      8.425847
  O      -6.157713     -4.341641      8.134693
  Cl     -7.883386     -4.674811     10.052909
  C      -9.136304     -3.254815      5.166376
  C      -8.941875     -3.250691      3.796866
  C      -7.848627     -3.910156      3.196710
  C      -7.759354     -3.713984      1.730223
  O      -8.578090     -3.206813      1.020728
  F      -6.580378     -4.154998      1.171384
  C      -2.485692     -4.970535      6.450238
  C      -1.588267     -3.897215      6.411846
  C      -1.116083     -3.310997      7.592502
  C      -0.315606     -2.056584      7.567057
  O       0.618463     -1.816161      8.296470
  C      -0.873575     -0.959205      6.592783
  O      -1.908356     -1.046644      5.995785
  Cl      0.154688      0.480431      6.530381
  C      -1.443409     -3.859723      8.838877
  C      -2.337120     -4.921621      8.897974
  C      -2.903386     -5.456440      7.727206
  C      -4.014032     -6.425730      7.844228
  O      -4.733711     -6.859685      6.988270
  F      -4.225649     -6.807878      9.143810
  H      -0.047012     -3.271294      3.030243
  H      -0.478573      1.019450      2.834917
  H      -2.939337      0.744369      2.525888
  H      -6.516123     -5.264623      6.010956
  H      -9.989942     -2.750451      5.617382
  H      -9.636742     -2.722501      3.144010
  H      -1.218700     -3.530825      5.452324
  H      -1.032239     -3.422026      9.748542
  H      -2.639900     -5.320083      9.864526
  N      -4.844770     -3.244348      5.634665
  H      -5.772121     -2.861966      5.434607
  H      -4.260547     -2.439150      5.901549
  H      -4.924520     -3.805347      6.490532
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.412043941012
  N      -2.548661     -3.868686      2.641340
  C      -2.177751     -4.699857      1.502490
  C      -2.297677     -6.146619      1.931897
  N      -3.539401     -6.321774      2.750018
  C      -4.708182     -6.649382      1.890633
  C      -5.974273     -6.464393      2.703143
  N      -5.796860     -5.297427      3.564187
  Mo     -4.004166     -4.445166      3.919003
  N      -2.954948     -5.515182      5.237826
  C      -2.507529     -6.873411      4.922394
  C      -3.334294     -7.396638      3.770036
  H      -2.641499     -7.547408      5.781833
  H      -1.426685     -6.858957      4.686701
  H      -4.319944     -7.695544      4.145208
  H      -2.858528     -8.267780      3.291619
  H      -6.829986     -6.333344      2.026138
  H      -6.191378     -7.351801      3.325179
  H      -4.701317     -5.955455      1.039616
  H      -4.610979     -7.680389      1.513009
  H      -1.147400     -4.484208      1.175195
  H      -2.841109     -4.479671      0.645012
  H      -1.441819     -6.414971      2.563767
  H      -2.325840     -6.832495      1.071264
  C      -2.037375     -2.581590      2.740621
  C      -0.658346     -2.390069      2.930175
  C      -0.110835     -1.111651      3.023219
  C       1.313898     -0.914154      3.396192
  O       1.992602      0.025434      3.043284
  C       1.880711     -1.960369      4.418135
  O       1.199990     -2.725752      5.047541
  Cl      3.626349     -1.864065      4.596249
  C      -0.914143      0.030375      2.817160
  C      -2.275882     -0.126584      2.643116
  C      -2.859321     -1.411887      2.652414
  C      -4.285344     -1.588230      2.637188
  O      -4.892014     -2.624121      2.910868
  F      -5.024261     -0.496691      2.362528
  C      -6.936647     -4.627695      4.022427
  C      -7.148466     -4.616648      5.414303
  C      -8.227949     -3.952206      6.001429
  C      -8.495941     -3.996456      7.465630
  O      -9.578476     -3.739780      7.949597
  C      -7.304091     -4.350573      8.425924
  O      -6.139466     -4.337535      8.127105
  Cl     -7.845944     -4.723488     10.053652
  C      -9.151106     -3.270531      5.185756
  C      -8.961420     -3.263174      3.815026
  C      -7.867306     -3.915492      3.208991
  C      -7.783474     -3.716885      1.742602
  O      -8.603841     -3.207130      1.036716
  F      -6.603026     -4.149706      1.181271
  C      -2.496823     -4.977795      6.453633
  C      -1.618772     -3.887720      6.421747
  C      -1.161077     -3.294163      7.603917
  C      -0.366216     -2.037177      7.573625
  O       0.567440     -1.785832      8.299658
  C      -0.927975     -0.950502      6.588848
  O      -1.972525     -1.037549      6.007686
  Cl      0.113936      0.475044      6.482394
  C      -1.489665     -3.845624      8.848764
  C      -2.367621     -4.920748      8.902360
  C      -2.915887     -5.467651      7.728932
  C      -4.014139     -6.451148      7.838825
  O      -4.730166     -6.886668      6.980723
  F      -4.222969     -6.841624      9.137458
  H      -0.028601     -3.273678      3.023722
  H      -0.459473      1.019496      2.855721
  H      -2.920799      0.745845      2.541848
  H      -6.509745     -5.260067      6.016440
  H     -10.003216     -2.766338      5.640144
  H      -9.658922     -2.733337      3.166186
  H      -1.252343     -3.518497      5.462267
  H      -1.092411     -3.400975      9.761263
  H      -2.673921     -5.320010      9.867528
  N      -4.786933     -3.188562      5.610986
  H      -5.712585     -2.795889      5.418727
  H      -4.179872     -2.391952      5.849485
  H      -4.870041     -3.731995      6.477998
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.416052416269
  N      -2.537875     -3.869354      2.629928
  C      -2.168791     -4.706791      1.493968
  C      -2.294012     -6.152794      1.925302
  N      -3.535369     -6.324918      2.743601
  C      -4.712817     -6.639781      1.890702
  C      -5.973861     -6.453953      2.711423
  N      -5.797158     -5.287192      3.574670
  Mo     -3.987186     -4.457087      3.907527
  N      -2.952416     -5.524784      5.231883
  C      -2.505142     -6.882630      4.915829
  C      -3.335129     -7.401964      3.763507
  H      -2.638096     -7.560958      5.772132
  H      -1.424425     -6.868913      4.679988
  H      -4.322451     -7.693445      4.139782
  H      -2.868010     -8.277840      3.285208
  H      -6.831727     -6.326822      2.035987
  H      -6.188181     -7.343816      3.331187
  H      -4.706180     -5.942214      1.042503
  H      -4.625435     -7.669114      1.505435
  H      -1.137533     -4.498638      1.164108
  H      -2.829770     -4.485557      0.634999
  H      -1.440520     -6.422921      2.559759
  H      -2.320440     -6.840257      1.065737
  C      -2.019616     -2.585660      2.723057
  C      -0.639696     -2.399393      2.914798
  C      -0.090626     -1.123131      3.017792
  C       1.336488     -0.932413      3.391138
  O       2.021176      0.000189      3.033447
  C       1.896082     -1.980376      4.416229
  O       1.204600     -2.703939      5.081970
  Cl      3.639945     -1.886963      4.600921
  C      -0.890484      0.022562      2.823545
  C      -2.253320     -0.130029      2.648377
  C      -2.837735     -1.414305      2.643115
  C      -4.268355     -1.584264      2.622293
  O      -4.885998     -2.611357      2.891904
  F      -4.992551     -0.485736      2.333037
  C      -6.945249     -4.627712      4.033413
  C      -7.149966     -4.623844      5.425410
  C      -8.226448     -3.961797      6.021748
  C      -8.476411     -4.011156      7.487623
  O      -9.551700     -3.756379      7.988731
  C      -7.268766     -4.364479      8.427265
  O      -6.107618     -4.325159      8.117825
  Cl     -7.787109     -4.774065     10.055529
  C      -9.155970     -3.282574      5.212465
  C      -8.974816     -3.272002      3.840245
  C      -7.881604     -3.917868      3.225620
  C      -7.806918     -3.719119      1.759292
  O      -8.634245     -3.216032      1.056693
  F      -6.633999     -4.161951      1.189993
  C      -2.510363     -4.985098      6.452208
  C      -1.652808     -3.877634      6.426778
  C      -1.213200     -3.275188      7.611002
  C      -0.428593     -2.012075      7.580721
  O       0.499501     -1.750079      8.310228
  C      -0.992134     -0.932466      6.590265
  O      -2.046670     -1.013301      6.024922
  Cl      0.051809      0.488601      6.465955
  C      -1.542954     -3.830918      8.853758
  C      -2.402845     -4.920557      8.901283
  C      -2.931493     -5.479291      7.724651
  C      -4.017634     -6.475744      7.825724
  O      -4.726885     -6.913214      6.962791
  F      -4.221164     -6.882920      9.120493
  H      -0.013179     -3.285145      3.009876
  H      -0.434205      1.010337      2.873952
  H      -2.896786      0.744443      2.557664
  H      -6.493061     -5.253408      6.022573
  H     -10.005410     -2.778526      5.672230
  H      -9.676993     -2.740951      3.197438
  H      -1.290006     -3.504447      5.467343
  H      -1.162073     -3.378432      9.769358
  H      -2.713436     -5.321202      9.864472
  N      -4.727328     -3.137040      5.582867
  H      -5.650108     -2.733265      5.397481
  H      -4.097617     -2.350810      5.792538
  H      -4.813598     -3.663300      6.460303
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.419078642823
  N      -2.530030     -3.867250      2.626073
  C      -2.155884     -4.711250      1.494575
  C      -2.285052     -6.157076      1.927501
  N      -3.528463     -6.328451      2.742352
  C      -4.711086     -6.632520      1.892074
  C      -5.969045     -6.447575      2.718262
  N      -5.794804     -5.279732      3.582843
  Mo     -3.973362     -4.468899      3.899800
  N      -2.954925     -5.532331      5.230019
  C      -2.504886     -6.890124      4.915128
  C      -3.334202     -7.408094      3.761453
  H      -2.635877     -7.571184      5.769450
  H      -1.424135     -6.873886      4.679957
  H      -4.323252     -7.694164      4.137130
  H      -2.872335     -8.287362      3.284324
  H      -6.828050     -6.326209      2.043286
  H      -6.180279     -7.339236      3.336793
  H      -4.704157     -5.930403      1.047455
  H      -4.631011     -7.659722      1.498986
  H      -1.123221     -4.507507      1.166082
  H      -2.812524     -4.490828      0.632190
  H      -1.434818     -6.426463      2.566818
  H      -2.305582     -6.845996      1.068817
  C      -2.008569     -2.583908      2.710736
  C      -0.628658     -2.397655      2.906163
  C      -0.082931     -1.120509      3.016513
  C       1.345324     -0.929551      3.390930
  O       2.028101      0.003989      3.033369
  C       1.903105     -1.970614      4.423784
  O       1.209755     -2.700180      5.080606
  Cl      3.653846     -1.940569      4.549210
  C      -0.884043      0.024737      2.829188
  C      -2.246541     -0.128855      2.649011
  C      -2.827423     -1.414231      2.632470
  C      -4.261246     -1.583458      2.599461
  O      -4.887409     -2.603138      2.866434
  F      -4.973499     -0.482285      2.287863
  C      -6.951160     -4.630471      4.041046
  C      -7.151388     -4.634265      5.433250
  C      -8.226783     -3.977158      6.037430
  C      -8.461674     -4.028513      7.504732
  O      -9.532595     -3.779865      8.018733
  C      -7.239805     -4.366692      8.428856
  O      -6.082463     -4.287259      8.113312
  Cl     -7.734471     -4.817466     10.055128
  C      -9.164188     -3.303647      5.233198
  C      -8.989009     -3.287780      3.860210
  C      -7.893383     -3.923068      3.238268
  C      -7.825766     -3.716499      1.773013
  O      -8.653184     -3.202155      1.078570
  F      -6.645298     -4.132865      1.199062
  C      -2.526938     -4.993009      6.455856
  C      -1.682391     -3.874911      6.436958
  C      -1.255543     -3.268258      7.623405
  C      -0.472107     -2.004763      7.594845
  O       0.447670     -1.738230      8.333593
  C      -1.019511     -0.932884      6.589639
  O      -2.073376     -1.009299      6.021245
  Cl      0.048957      0.464853      6.430433
  C      -1.590254     -3.826124      8.864044
  C      -2.438295     -4.924869      8.905362
  C      -2.951086     -5.491435      7.725293
  C      -4.030306     -6.494683      7.820317
  O      -4.742327     -6.924341      6.955341
  F      -4.231652     -6.912022      9.112084
  H      -0.001915     -3.282788      3.006576
  H      -0.430045      1.013127      2.888938
  H      -2.891286      0.745146      2.563312
  H      -6.476347     -5.248641      6.025484
  H     -10.013276     -2.802617      5.697330
  H      -9.696203     -2.756590      3.222862
  H      -1.322214     -3.499029      5.477574
  H      -1.221989     -3.369096      9.782632
  H      -2.754709     -5.326484      9.866351
  N      -4.677372     -3.086971      5.552352
  H      -5.596507     -2.673565      5.369103
  H      -4.027680     -2.310114      5.734473
  H      -4.767627     -3.594537      6.440198
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.421482326109
  N      -2.526789     -3.862011      2.623992
  C      -2.142969     -4.713865      1.499265
  C      -2.274870     -6.159254      1.935412
  N      -3.522010     -6.330562      2.744302
  C      -4.706996     -6.623023      1.892501
  C      -5.964072     -6.439083      2.721092
  N      -5.791922     -5.271390      3.588491
  Mo     -3.963108     -4.477164      3.894196
  N      -2.960565     -5.535656      5.230731
  C      -2.508070     -6.894287      4.918211
  C      -3.335185     -7.412382      3.762855
  H      -2.636725     -7.575730      5.772316
  H      -1.427461     -6.874625      4.683206
  H      -4.326328     -7.693125      4.136879
  H      -2.876823     -8.294636      3.288093
  H      -6.823299     -6.321074      2.045621
  H      -6.173976     -7.332379      3.337855
  H      -4.697352     -5.914109      1.053446
  H      -4.633293     -7.647138      1.489910
  H      -1.108408     -4.512462      1.175438
  H      -2.793607     -4.496540      0.631687
  H      -1.428579     -6.425379      2.581411
  H      -2.286973     -6.850517      1.078397
  C      -2.004431     -2.577433      2.698663
  C      -0.624062     -2.390131      2.891116
  C      -0.082265     -1.111985      3.009206
  C       1.348941     -0.922215      3.375122
  O       2.030035      0.010438      3.012098
  C       1.918150     -1.975361      4.387411
  O       1.229020     -2.681225      5.073523
  Cl      3.670587     -1.955327      4.486063
  C      -0.887149      0.032230      2.837034
  C      -2.249313     -0.123372      2.654785
  C      -2.825778     -1.410267      2.624126
  C      -4.261565     -1.580689      2.573701
  O      -4.894936     -2.594119      2.837072
  F      -4.962863     -0.478676      2.237386
  C      -6.954548     -4.631938      4.047756
  C      -7.151096     -4.641545      5.440149
  C      -8.226119     -3.989510      6.049919
  C      -8.448226     -4.038833      7.518623
  O      -9.516157     -3.797894      8.042962
  C      -7.213710     -4.357038      8.429767
  O      -6.061743     -4.229421      8.110741
  Cl     -7.683947     -4.863757     10.047856
  C      -9.171963     -3.323574      5.249315
  C      -9.002677     -3.305800      3.875571
  C      -7.903971     -3.931535      3.248643
  C      -7.845793     -3.728236      1.782637
  O      -8.685569     -3.232316      1.089529
  F      -6.679905     -4.169789      1.197837
  C      -2.543790     -4.999329      6.462294
  C      -1.702490     -3.878003      6.452991
  C      -1.286850     -3.272438      7.643789
  C      -0.491939     -2.015790      7.625851
  O       0.410459     -1.754309      8.387981
  C      -0.997553     -0.944474      6.601040
  O      -2.047581     -0.999901      6.022766
  Cl      0.095780      0.434278      6.454567
  C      -1.635268     -3.831189      8.880574
  C      -2.479456     -4.932837      8.912145
  C      -2.976881     -5.501789      7.726356
  C      -4.056750     -6.504667      7.810880
  O      -4.769666     -6.922541      6.940581
  F      -4.255747     -6.940178      9.096568
  H       0.004794     -3.274204      2.991384
  H      -0.436262      1.021470      2.906469
  H      -2.896047      0.749836      2.576444
  H      -6.458166     -5.239777      6.028304
  H     -10.021793     -2.826555      5.716647
  H      -9.716382     -2.778944      3.241873
  H      -1.339140     -3.500252      5.495696
  H      -1.278136     -3.373946      9.803458
  H      -2.806688     -5.335076      9.869326
  N      -4.635732     -3.035036      5.519280
  H      -5.550798     -2.613824      5.332788
  H      -3.969756     -2.266194      5.674958
  H      -4.730396     -3.520952      6.418588
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.423177065586
  N      -2.527212     -3.860953      2.624712
  C      -2.129655     -4.722574      1.509760
  C      -2.265290     -6.166642      1.951213
  N      -3.518388     -6.337427      2.750904
  C      -4.702905     -6.619078      1.894141
  C      -5.961166     -6.434641      2.721731
  N      -5.790867     -5.265034      3.589199
  Mo     -3.957897     -4.486332      3.891431
  N      -2.970483     -5.539628      5.235452
  C      -2.515687     -6.899839      4.927103
  C      -3.340206     -7.420106      3.770266
  H      -2.641683     -7.578794      5.783496
  H      -1.435314     -6.876737      4.691574
  H      -4.333794     -7.695479      4.141619
  H      -2.883634     -8.305253      3.299410
  H      -6.819533     -6.320574      2.044961
  H      -6.170650     -7.327373      3.339482
  H      -4.688435     -5.903221      1.060949
  H      -4.634005     -7.640131      1.482991
  H      -1.092078     -4.523135      1.194939
  H      -2.771255     -4.510101      0.634434
  H      -1.424503     -6.427551      2.606496
  H      -2.266718     -6.861652      1.097144
  C      -2.005704     -2.574932      2.688943
  C      -0.625056     -2.387383      2.877193
  C      -0.085371     -1.108976      3.001967
  C       1.349544     -0.920755      3.354738
  O       2.025170      0.015216      2.988906
  C       1.929741     -1.975487      4.356848
  O       1.248443     -2.653712      5.077792
  Cl      3.684050     -1.964988      4.424133
  C      -0.893446      0.034323      2.842691
  C      -2.255179     -0.122480      2.657857
  C      -2.829089     -1.410261      2.615704
  C      -4.265753     -1.581880      2.542996
  O      -4.906383     -2.589748      2.802945
  F      -4.955863     -0.480827      2.177488
  C      -6.956456     -4.631496      4.050857
  C      -7.151467     -4.650194      5.443310
  C      -8.227130     -4.006080      6.058494
  C      -8.439126     -4.059182      7.527942
  O      -9.504390     -3.828630      8.062624
  C      -7.193296     -4.365517      8.424083
  O      -6.049342     -4.178438      8.105624
  Cl     -7.636871     -4.941435     10.026947
  C      -9.180738     -3.344938      5.263155
  C      -9.013911     -3.318892      3.889189
  C      -7.911136     -3.932812      3.256857
  C      -7.857055     -3.717711      1.792109
  O      -8.689377     -3.194385      1.110221
  F      -6.676061     -4.115007      1.206524
  C      -2.560313     -5.003703      6.469979
  C      -1.721571     -3.880124      6.464029
  C      -1.312161     -3.273352      7.656064
  C      -0.508982     -2.021200      7.645937
  O       0.374881     -1.762610      8.431062
  C      -0.981695     -0.947440      6.609613
  O      -2.026559     -0.986215      6.020626
  Cl      0.138179      0.409976      6.466659
  C      -1.667509     -3.832251      8.891391
  C      -2.508217     -4.936659      8.919086
  C      -2.996424     -5.508984      7.730564
  C      -4.073250     -6.515771      7.809702
  O      -4.786470     -6.927876      6.936628
  F      -4.260667     -6.971627      9.089480
  H       0.005161     -3.270745      2.974812
  H      -0.444762      1.024066      2.919728
  H      -2.902788      0.750446      2.583818
  H      -6.443274     -5.235783      6.026978
  H     -10.032485     -2.854962      5.734474
  H      -9.732022     -2.792892      3.259804
  H      -1.359661     -3.501226      5.506742
  H      -1.317005     -3.373241      9.815907
  H      -2.840335     -5.339216      9.874458
  N      -4.604866     -2.989749      5.487227
  H      -5.515325     -2.562400      5.292282
  H      -3.927239     -2.227547      5.620642
  H      -4.704697     -3.452383      6.398277
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.424624299595
  N      -2.528405     -3.855144      2.630789
  C      -2.114633     -4.724698      1.525888
  C      -2.255028     -6.167814      1.970357
  N      -3.515653     -6.339567      2.757688
  C      -4.697084     -6.606967      1.891624
  C      -5.958751     -6.422705      2.714702
  N      -5.789232     -5.255184      3.586565
  Mo     -3.954743     -4.491213      3.892918
  N      -2.982492     -5.543640      5.242779
  C      -2.526239     -6.905148      4.935519
  C      -3.347809     -7.425054      3.775673
  H      -2.649915     -7.582367      5.793365
  H      -1.446179     -6.878688      4.699291
  H      -4.344259     -7.695854      4.142479
  H      -2.891996     -8.311749      3.307290
  H      -6.814685     -6.306830      2.035176
  H      -6.171266     -7.316218      3.330147
  H      -4.674413     -5.880897      1.067424
  H      -4.632510     -7.623363      1.468687
  H      -1.073313     -4.526424      1.223755
  H      -2.744769     -4.515848      0.641653
  H      -1.421259     -6.424288      2.636158
  H      -2.244359     -6.865190      1.118352
  C      -2.008548     -2.567553      2.687535
  C      -0.627820     -2.379108      2.874013
  C      -0.090089     -1.100341      3.006170
  C       1.347293     -0.911519      3.348458
  O       2.014351      0.032467      2.986498
  C       1.939748     -1.963336      4.344119
  O       1.268819     -2.646999      5.069343
  Cl      3.695593     -2.006985      4.334465
  C      -0.901414      0.041521      2.856478
  C      -2.261979     -0.116819      2.666179
  C      -2.833804     -1.405246      2.614000
  C      -4.270346     -1.577593      2.516712
  O      -4.918418     -2.580211      2.772151
  F      -4.948415     -0.477857      2.121549
  C      -6.955486     -4.626431      4.052750
  C      -7.150376     -4.652684      5.445056
  C      -8.226372     -4.013751      6.063184
  C      -8.431131     -4.068219      7.533477
  O      -9.493166     -3.841677      8.076392
  C      -7.176809     -4.363596      8.417881
  O      -6.041971     -4.121140      8.103868
  Cl     -7.595317     -5.016817      9.997436
  C      -9.185041     -3.355332      5.271656
  C      -9.020716     -3.325616      3.897391
  C      -7.915631     -3.932576      3.262116
  C      -7.869256     -3.722033      1.796028
  O      -8.714804     -3.221106      1.113670
  F      -6.714358     -4.170595      1.196889
  C      -2.575678     -5.010364      6.479903
  C      -1.738180     -3.886347      6.474002
  C      -1.328530     -3.279507      7.665277
  C      -0.519419     -2.030604      7.659723
  O       0.349731     -1.773466      8.462171
  C      -0.963558     -0.958230      6.610874
  O      -2.004778     -0.984256      6.014827
  Cl      0.182237      0.376564      6.461547
  C      -1.685191     -3.839115      8.900515
  C      -2.524098     -4.944951      8.927747
  C      -3.009840     -5.518946      7.738448
  C      -4.082863     -6.530321      7.816766
  O      -4.806201     -6.930494      6.946583
  F      -4.260442     -6.996238      9.093612
  H       0.003607     -3.261509      2.969397
  H      -0.455337      1.031747      2.941391
  H      -2.910259      0.755663      2.594099
  H      -6.430368     -5.227726      6.025834
  H     -10.038184     -2.870711      5.745722
  H      -9.743171     -2.803332      3.270129
  H      -1.382210     -3.506022      5.515357
  H      -1.336384     -3.379029      9.824957
  H      -2.856479     -5.348284      9.882633
  N      -4.579369     -2.947713      5.460487
  H      -5.484338     -2.514466      5.253266
  H      -3.892624     -2.191740      5.576163
  H      -4.686289     -3.386923      6.382342
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.425822796309
  N      -2.528432     -3.852966      2.636334
  C      -2.097223     -4.731612      1.543643
  C      -2.243587     -6.172812      1.993005
  N      -3.513120     -6.344126      2.765974
  C      -4.689170     -6.599268      1.888886
  C      -5.955581     -6.414137      2.704744
  N      -5.787511     -5.246285      3.577454
  Mo     -3.952771     -4.495352      3.895322
  N      -2.994755     -5.548980      5.252901
  C      -2.539242     -6.912161      4.947053
  C      -3.357558     -7.430842      3.784167
  H      -2.663764     -7.587488      5.805752
  H      -1.459108     -6.885286      4.711685
  H      -4.357549     -7.696253      4.145251
  H      -2.902327     -8.319644      3.319252
  H      -6.808059     -6.297674      2.021416
  H      -6.171353     -7.306727      3.320424
  H      -4.656876     -5.864414      1.072753
  H      -4.626870     -7.611719      1.456372
  H      -1.051269     -4.535318      1.256960
  H      -2.713207     -4.527278      0.648594
  H      -1.418123     -6.424247      2.670848
  H      -2.220313     -6.874110      1.144382
  C      -2.010928     -2.563415      2.687493
  C      -0.629994     -2.373121      2.871786
  C      -0.093527     -1.094159      3.006701
  C       1.345542     -0.906545      3.340197
  O       2.010065      0.040403      2.980340
  C       1.954852     -1.980806      4.299208
  O       1.299931     -2.653239      5.048857
  Cl      3.709701     -2.048811      4.229964
  C      -0.907145      0.046864      2.863381
  C      -2.266618     -0.113170      2.668516
  C      -2.837145     -1.402198      2.611005
  C      -4.272566     -1.574380      2.491183
  O      -4.927239     -2.572445      2.743484
  F      -4.939041     -0.476301      2.069441
  C      -6.952123     -4.619982      4.050976
  C      -7.145734     -4.656523      5.443488
  C      -8.221345     -4.023525      6.067232
  C      -8.416004     -4.081663      7.538894
  O      -9.471841     -3.852827      8.092702
  C      -7.151878     -4.370287      8.409698
  O      -6.028632     -4.069565      8.104248
  Cl     -7.540833     -5.115155      9.955402
  C      -9.184709     -3.364051      5.282560
  C      -9.022861     -3.325328      3.908157
  C      -7.916944     -3.924558      3.266890
  C      -7.876309     -3.704026      1.801480
  O      -8.718826     -3.184514      1.129197
  F      -6.726820     -4.152165      1.193037
  C      -2.591240     -5.016858      6.491981
  C      -1.760336     -3.887920      6.485737
  C      -1.353692     -3.278491      7.676234
  C      -0.552947     -2.024175      7.673474
  O       0.296576     -1.753395      8.492604
  C      -0.975439     -0.967888      6.600611
  O      -2.011336     -0.997898      5.995838
  Cl      0.165718      0.372096      6.463714
  C      -1.707750     -3.840211      8.911691
  C      -2.538430     -4.952173      8.939196
  C      -3.020273     -5.530123      7.749901
  C      -4.083443     -6.552366      7.829959
  O      -4.811753     -6.952094      6.963682
  F      -4.242808     -7.030224      9.104437
  H       0.002949     -3.254799      2.966827
  H      -0.463026      1.037565      2.953518
  H      -2.915549      0.758906      2.595966
  H      -6.417538     -5.226265      6.019395
  H     -10.038143     -2.884996      5.761852
  H      -9.748082     -2.801625      3.285185
  H      -1.412113     -3.503201      5.525967
  H      -1.362872     -3.376529      9.835843
  H      -2.867693     -5.358017      9.894250
  N      -4.561377     -2.917145      5.439463
  H      -5.460823     -2.479593      5.217961
  H      -3.868168     -2.164989      5.543623
  H      -4.676341     -3.335727      6.369917
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.426761228185
  N      -2.533123     -3.848408      2.641693
  C      -2.082904     -4.735125      1.562427
  C      -2.231021     -6.173617      2.019033
  N      -3.508985     -6.346190      2.776878
  C      -4.676644     -6.592193      1.885989
  C      -5.949863     -6.407950      2.690910
  N      -5.785055     -5.239891      3.563886
  Mo     -3.954367     -4.496097      3.901015
  N      -3.008537     -5.550147      5.268203
  C      -2.554013     -6.915200      4.964924
  C      -3.365890     -7.432755      3.796624
  H      -2.683159     -7.588911      5.823654
  H      -1.472963     -6.889144      4.734330
  H      -4.369785     -7.694094      4.149719
  H      -2.909051     -8.323261      3.336457
  H      -6.797646     -6.290854      2.002284
  H      -6.169076     -7.299541      3.306785
  H      -4.633996     -5.848792      1.078046
  H      -4.613166     -7.600694      1.444694
  H      -1.032718     -4.538664      1.292044
  H      -2.684340     -4.537528      0.656171
  H      -1.413397     -6.417032      2.708963
  H      -2.193784     -6.879930      1.174958
  C      -2.020122     -2.556744      2.684915
  C      -0.638273     -2.363587      2.860701
  C      -0.101414     -1.084391      2.987171
  C       1.341830     -0.897504      3.298874
  O       1.996434      0.060113      2.948109
  C       1.967578     -1.980923      4.234292
  O       1.331094     -2.633246      5.016685
  Cl      3.720620     -2.061844      4.116283
  C      -0.918207      0.055413      2.850092
  C      -2.277956     -0.107215      2.660393
  C      -2.847807     -1.396887      2.603887
  C      -4.282079     -1.569542      2.466213
  O      -4.941976     -2.564030      2.717233
  F      -4.938704     -0.474680      2.018842
  C      -6.947218     -4.616528      4.046943
  C      -7.139738     -4.662985      5.439426
  C      -8.215619     -4.035973      6.068368
  C      -8.400066     -4.098347      7.541481
  O      -9.449960     -3.869537      8.106560
  C      -7.130383     -4.395757      8.398846
  O      -6.020923     -4.025962      8.119607
  Cl     -7.499483     -5.220664      9.907620
  C      -9.182789     -3.374666      5.290599
  C      -9.023222     -3.327313      3.916132
  C      -7.917215     -3.919986      3.269215
  C      -7.881680     -3.690218      1.804508
  O      -8.719097     -3.149474      1.142396
  F      -6.741828     -4.147322      1.186185
  C      -2.610827     -5.016416      6.509606
  C      -1.778806     -3.887289      6.509146
  C      -1.376022     -3.280807      7.703129
  C      -0.564405     -2.033293      7.713971
  O       0.259732     -1.763307      8.559127
  C      -0.943536     -0.977271      6.624901
  O      -1.956084     -1.003825      5.981423
  Cl      0.246221      0.317704      6.472788
  C      -1.738319     -3.844582      8.935535
  C      -2.569200     -4.955877      8.957053
  C      -3.044467     -5.532261      7.764580
  C      -4.104377     -6.558466      7.838348
  O      -4.828130     -6.959266      6.968613
  F      -4.250169     -7.056167      9.106717
  H      -0.003189     -3.244321      2.954303
  H      -0.475074      1.046858      2.937091
  H      -2.927973      0.764023      2.586161
  H      -6.406737     -5.230576      6.011585
  H     -10.036372     -2.901180      5.775259
  H      -9.750728     -2.802115      3.296981
  H      -1.425939     -3.501821      5.551506
  H      -1.396436     -3.383233      9.862022
  H      -2.902413     -5.363920      9.909833
  N      -4.553939     -2.895013      5.424985
  H      -5.447455     -2.454648      5.186198
  H      -3.857366     -2.144416      5.523241
  H      -4.678972     -3.295024      6.362152
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.427641320679
  N      -2.539375     -3.850074      2.645057
  C      -2.073632     -4.743437      1.577851
  C      -2.225134     -6.179127      2.041080
  N      -3.510247     -6.351483      2.785629
  C      -4.669888     -6.587989      1.881580
  C      -5.949439     -6.401916      2.674843
  N      -5.784556     -5.233682      3.546465
  Mo     -3.958020     -4.499060      3.907747
  N      -3.023540     -5.558394      5.282853
  C      -2.572247     -6.924772      4.979479
  C      -3.379644     -7.438293      3.806331
  H      -2.706724     -7.598735      5.836740
  H      -1.490466     -6.901609      4.752928
  H      -4.387155     -7.695101      4.152211
  H      -2.922652     -8.330614      3.349650
  H      -6.792194     -6.281910      1.980981
  H      -6.174010     -7.291685      3.291318
  H      -4.615899     -5.837174      1.081169
  H      -4.606021     -7.593013      1.432744
  H      -1.019304     -4.548632      1.323117
  H      -2.660663     -4.550232      0.661437
  H      -1.414664     -6.416483      2.741233
  H      -2.176894     -6.890032      1.201299
  C      -2.027549     -2.557616      2.684343
  C      -0.644778     -2.363951      2.858584
  C      -0.105176     -1.085481      2.980324
  C       1.340250     -0.899081      3.280303
  O       1.985266      0.071853      2.948361
  C       1.977764     -1.986178      4.201723
  O       1.356376     -2.627674      5.004059
  Cl      3.726591     -2.094417      4.029554
  C      -0.921849      0.054671      2.843660
  C      -2.281252     -0.107875      2.654993
  C      -2.853418     -1.396586      2.598593
  C      -4.286652     -1.565124      2.443626
  O      -4.954130     -2.554200      2.693069
  F      -4.930539     -0.471027      1.974259
  C      -6.941062     -4.609921      4.041929
  C      -7.130889     -4.663809      5.434356
  C      -8.204865     -4.038018      6.068150
  C      -8.377576     -4.103303      7.542389
  O      -9.416725     -3.861581      8.121672
  C      -7.101898     -4.410589      8.384212
  O      -6.003095     -4.001210      8.117546
  Cl     -7.440919     -5.344573      9.834666
  C      -9.173639     -3.371658      5.297959
  C      -9.017045     -3.317225      3.923469
  C      -7.914001     -3.908408      3.271070
  C      -7.880842     -3.668024      1.807601
  O      -8.707185     -3.097855      1.156216
  F      -6.752414     -4.139019      1.180638
  C      -2.626163     -5.021525      6.522518
  C      -1.802646     -3.886101      6.518297
  C      -1.400212     -3.274608      7.710096
  C      -0.593213     -2.023876      7.722497
  O       0.214611     -1.743680      8.580256
  C      -0.953945     -0.974509      6.620097
  O      -1.974447     -0.980954      5.988138
  Cl      0.221843      0.336198      6.509202
  C      -1.753769     -3.841586      8.944020
  C      -2.574004     -4.960296      8.969376
  C      -3.048630     -5.541769      7.779268
  C      -4.092513     -6.583983      7.857646
  O      -4.823283     -6.986904      6.994758
  F      -4.223509     -7.083638      9.126937
  H      -0.010369     -3.244944      2.953373
  H      -0.477984      1.045875      2.929016
  H      -2.930517      0.763638      2.577429
  H      -6.397477     -5.234507      6.003917
  H     -10.024914     -2.900100      5.788523
  H      -9.744502     -2.787630      3.308046
  H      -1.455848     -3.500557      5.558857
  H      -1.411069     -3.377146      9.868618
  H      -2.898025     -5.371804      9.923781
  N      -4.546323     -2.881877      5.415197
  H      -5.431742     -2.435715      5.157476
  H      -3.845720     -2.134494      5.511216
  H      -4.684678     -3.264508      6.357895
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.428345529839
  N      -2.544555     -3.848018      2.653145
  C      -2.063512     -4.745242      1.596000
  C      -2.217398     -6.179232      2.063087
  N      -3.509051     -6.352040      2.794409
  C      -4.660220     -6.582099      1.877898
  C      -5.946346     -6.394632      2.659176
  N      -5.782766     -5.225164      3.527817
  Mo     -3.961303     -4.499260      3.917371
  N      -3.038460     -5.566563      5.298419
  C      -2.588733     -6.932406      4.992718
  C      -3.390322     -7.440425      3.813885
  H      -2.729316     -7.609677      5.846172
  H      -1.505855     -6.911279      4.771916
  H      -4.401142     -7.694475      4.151956
  H      -2.932698     -8.333596      3.359419
  H      -6.783468     -6.273174      1.959120
  H      -6.176478     -7.282511      3.276213
  H      -4.596064     -5.826424      1.082846
  H      -4.594307     -7.584579      1.424011
  H      -1.005710     -4.551154      1.355871
  H      -2.636910     -4.555055      0.670604
  H      -1.413671     -6.411929      2.772445
  H      -2.158510     -6.893287      1.226574
  C      -2.033024     -2.555153      2.693156
  C      -0.650854     -2.361378      2.874759
  C      -0.109515     -1.083807      2.996660
  C       1.334674     -0.898420      3.302301
  O       1.981496      0.075211      2.981811
  C       1.987171     -2.016776      4.172872
  O       1.385908     -2.664845      4.984582
  Cl      3.725003     -2.160919      3.920212
  C      -0.923445      0.057145      2.852035
  C      -2.281153     -0.104828      2.654302
  C      -2.855628     -1.392552      2.598941
  C      -4.288032     -1.555954      2.428163
  O      -4.963258     -2.538752      2.676103
  F      -4.918892     -0.461250      1.941180
  C      -6.934805     -4.602556      4.034387
  C      -7.121118     -4.663256      5.426398
  C      -8.192955     -4.037767      6.064825
  C      -8.355067     -4.105357      7.539435
  O      -9.380202     -3.837632      8.132465
  C      -7.076646     -4.429193      8.366451
  O      -5.987437     -3.982835      8.119342
  Cl     -7.399218     -5.426555      9.777499
  C      -9.161974     -3.365115      5.301794
  C      -9.008017     -3.303129      3.927371
  C      -7.908286     -3.893518      3.269856
  C      -7.873695     -3.638420      1.808701
  O      -8.690504     -3.045203      1.166082
  F      -6.765011     -4.138750      1.170883
  C      -2.639051     -5.029099      6.535499
  C      -1.831412     -3.883000      6.524626
  C      -1.426268     -3.265880      7.711765
  C      -0.645189     -1.999690      7.714180
  O       0.155415     -1.693700      8.570073
  C      -1.022681     -0.970588      6.598700
  O      -2.043664     -1.000925      5.967577
  Cl      0.152233      0.334580      6.439692
  C      -1.756469     -3.840545      8.948949
  C      -2.558064     -4.972382      8.981659
  C      -3.039173     -5.558091      7.796072
  C      -4.063809     -6.618112      7.884865
  O      -4.807211     -7.023408      7.034141
  F      -4.165550     -7.126907      9.153282
  H      -0.018480     -3.242581      2.977250
  H      -0.478765      1.047791      2.938237
  H      -2.929116      0.766871      2.569833
  H      -6.389033     -5.239372      5.993384
  H     -10.010209     -2.894133      5.797964
  H      -9.734078     -2.767238      3.315975
  H      -1.501881     -3.491170      5.561396
  H      -1.411455     -3.370918      9.869866
  H      -2.864322     -5.390327      9.939018
  N      -4.541689     -2.871694      5.410817
  H      -5.418287     -2.418478      5.134571
  H      -3.836830     -2.128770      5.507685
  H      -4.696347     -3.240779      6.356801
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7996.533954629162
  N      -2.556708     -3.839121      2.657710
  C      -2.057703     -4.740066      1.611768
  C      -2.204655     -6.172268      2.086313
  N      -3.501203     -6.349458      2.805875
  C      -4.642687     -6.582707      1.878016
  C      -5.936045     -6.397889      2.647239
  N      -5.780529     -5.223434      3.509298
  Mo     -3.967285     -4.497104      3.926419
  N      -3.053184     -5.564986      5.317025
  C      -2.601553     -6.930271      5.012889
  C      -3.391366     -7.437043      3.826146
  H      -2.751114     -7.610888      5.862064
  H      -1.516369     -6.909441      4.803425
  H      -4.405383     -7.691408      4.154573
  H      -2.929607     -8.330636      3.376466
  H      -6.767861     -6.281918      1.939997
  H      -6.167884     -7.283496      3.266935
  H      -4.572776     -5.826137      1.084249
  H      -4.569466     -7.584488      1.423720
  H      -0.998340     -4.540836      1.382695
  H      -2.620915     -4.558808      0.678462
  H      -1.405446     -6.394676      2.804144
  H      -2.132455     -6.891094      1.254752
  C      -2.048550     -2.544301      2.693556
  C      -0.666162     -2.347203      2.873319
  C      -0.124805     -1.068687      2.983274
  C       1.322259     -0.878493      3.273792
  O       1.955298      0.110103      2.971132
  C       2.001059     -2.010408      4.104399
  O       1.427922     -2.664245      4.931354
  Cl      3.723949     -2.174947      3.768294
  C      -0.940618      0.070582      2.835759
  C      -2.298383     -0.094536      2.640601
  C      -2.871587     -1.383051      2.590461
  C      -4.304326     -1.545769      2.410601
  O      -4.983851     -2.524243      2.658991
  F      -4.926558     -0.452814      1.907199
  C      -6.933274     -4.608736      4.024105
  C      -7.114617     -4.673572      5.416186
  C      -8.186401     -4.050777      6.059007
  C      -8.335722     -4.110213      7.534926
  O      -9.351120     -3.826664      8.138317
  C      -7.055042     -4.436671      8.353196
  O      -5.980306     -3.942456      8.135206
  Cl     -7.359542     -5.485793      9.730604
  C      -9.159567     -3.379570      5.300686
  C      -9.009258     -3.312458      3.925928
  C      -7.909818     -3.897761      3.264026
  C      -7.875546     -3.630435      1.804635
  O      -8.681778     -3.012493      1.171766
  F      -6.786699     -4.157224      1.154764
  C      -2.660074     -5.027322      6.555966
  C      -1.844878     -3.885654      6.553605
  C      -1.439281     -3.276288      7.745166
  C      -0.638907     -2.022631      7.758319
  O       0.144594     -1.722604      8.632269
  C      -0.953785     -1.001544      6.616854
  O      -1.961111     -1.005749      5.963341
  Cl      0.262290      0.265901      6.473157
  C      -1.780860     -3.852244      8.978775
  C      -2.588897     -4.979104      9.003675
  C      -3.067576     -5.558184      7.814048
  C      -4.098749     -6.611835      7.896553
  O      -4.836971     -7.015948      7.040508
  F      -4.185442     -7.147312      9.155286
  H      -0.032789     -3.227146      2.980986
  H      -0.496467      1.062179      2.914208
  H      -2.947824      0.775588      2.550754
  H      -6.380941     -5.250473      5.980802
  H     -10.006380     -2.910578      5.801375
  H      -9.737009     -2.774860      3.317923
  H      -1.505826     -3.495387      5.592828
  H      -1.435819     -3.388623      9.902791
  H      -2.902004     -5.398616      9.958213
  N      -4.547963     -2.858637      5.401107
  H      -5.417075     -2.402338      5.106192
  H      -3.840467     -2.117595      5.496977
  H      -4.718881     -3.214317      6.349575
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.428551315089
  N      -2.576710     -3.826025      2.660764
  C      -2.059220     -4.726632      1.623709
  C      -2.191483     -6.157870      2.105688
  N      -3.490651     -6.343163      2.815638
  C      -4.620876     -6.587948      1.876697
  C      -5.922410     -6.410090      2.633061
  N      -5.780683     -5.229261      3.486993
  Mo     -3.979071     -4.494013      3.935891
  N      -3.070205     -5.560466      5.337100
  C      -2.613041     -6.923180      5.033560
  C      -3.387015     -7.429402      3.837012
  H      -2.772779     -7.611001      5.875269
  H      -1.524805     -6.900489      4.839318
  H      -4.403851     -7.687258      4.154594
  H      -2.919038     -8.322530      3.392408
  H      -6.748377     -6.303741      1.917131
  H      -6.153766     -7.294284      3.255113
  H      -4.548495     -5.833986      1.080585
  H      -4.535109     -7.590376      1.425774
  H      -0.999828     -4.517850      1.402243
  H      -2.615389     -4.555872      0.684226
  H      -1.394216     -6.368000      2.829744
  H      -2.105317     -6.880894      1.278813
  C      -2.072238     -2.529231      2.695777
  C      -0.689417     -2.329777      2.873530
  C      -0.147691     -1.050858      2.972843
  C       1.303485     -0.855578      3.244028
  O       1.917895      0.153101      2.969321
  C       2.011264     -1.998391      4.033791
  O       1.465760     -2.665864      4.868405
  Cl      3.717568     -2.170361      3.621862
  C      -0.965546      0.087455      2.829331
  C      -2.324381     -0.080050      2.639653
  C      -2.895635     -1.369238      2.588569
  C      -4.330378     -1.530223      2.403221
  O      -5.013091     -2.505729      2.648152
  F      -4.945268     -0.436403      1.891470
  C      -6.937843     -4.626974      4.007183
  C      -7.112120     -4.692296      5.400076
  C      -8.184911     -4.071073      6.046006
  C      -8.321159     -4.111345      7.523333
  O      -9.331244     -3.817645      8.132713
  C      -7.039011     -4.420464      8.341317
  O      -5.985186     -3.870969      8.156740
  Cl     -7.324715     -5.496010      9.703622
  C      -9.164206     -3.407447      5.289077
  C      -9.018296     -3.338557      3.913458
  C      -7.917404     -3.917185      3.248681
  C      -7.882291     -3.639652      1.790736
  O      -8.677669     -2.999111      1.166133
  F      -6.813975     -4.193537      1.129313
  C      -2.681546     -5.019937      6.576441
  C      -1.848279     -3.889211      6.584106
  C      -1.436227     -3.292321      7.780976
  C      -0.597265     -2.064539      7.806432
  O       0.170676     -1.782072      8.700141
  C      -0.820076     -1.051098      6.636773
  O      -1.803815     -1.011433      5.949273
  Cl      0.456932      0.156631      6.524876
  C      -1.795783     -3.865569      9.010522
  C      -2.619523     -4.980327      9.026801
  C      -3.100628     -5.548482      7.833248
  C      -4.150946     -6.582410      7.913191
  O      -4.895745     -6.974544      7.055163
  F      -4.220708     -7.148594      9.160132
  H      -0.055146     -3.209191      2.983023
  H      -0.521298      1.079689      2.901334
  H      -2.975898      0.788622      2.549201
  H      -6.377410     -5.269067      5.963648
  H     -10.010218     -2.939640      5.792733
  H      -9.749170     -2.802137      3.307816
  H      -1.492764     -3.505426      5.626241
  H      -1.445896     -3.412461      9.938165
  H      -2.943767     -5.398583      9.978376
  N      -4.568595     -2.851437      5.391616
  H      -5.431136     -2.393985      5.078610
  H      -3.860508     -2.110170      5.488431
  H      -4.757895     -3.196887      6.340574
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.428373429039
  N      -2.564575     -3.847910      2.649001
  C      -2.064998     -4.753383      1.606343
  C      -2.209965     -6.184473      2.086140
  N      -3.505019     -6.357231      2.808091
  C      -4.648604     -6.589529      1.881464
  C      -5.941338     -6.392925      2.649560
  N      -5.777377     -5.213478      3.502240
  Mo     -3.962485     -4.502863      3.929621
  N      -3.054505     -5.575558      5.319147
  C      -2.603415     -6.940315      5.014118
  C      -3.395343     -7.445464      3.827332
  H      -2.756179     -7.623295      5.861485
  H      -1.517680     -6.921519      4.807736
  H      -4.409084     -7.698106      4.157788
  H      -2.937404     -8.340896      3.377630
  H      -6.772161     -6.276306      1.940846
  H      -6.179825     -7.273000      3.274363
  H      -4.575412     -5.838132      1.083182
  H      -4.580537     -7.593680      1.431873
  H      -1.006494     -4.554230      1.374517
  H      -2.629366     -4.576164      0.673140
  H      -1.408875     -6.404349      2.802836
  H      -2.138832     -6.906398      1.257284
  C      -2.047435     -2.554774      2.683295
  C      -0.664227     -2.367010      2.864521
  C      -0.113192     -1.091794      2.965501
  C       1.335052     -0.908233      3.253498
  O       1.962068      0.092668      2.978560
  C       2.002057     -2.029066      4.105491
  O       1.432645     -2.630634      4.973816
  Cl      3.727678     -2.199000      3.787434
  C      -0.919766      0.052247      2.809035
  C      -2.278875     -0.103860      2.616916
  C      -2.861545     -1.388421      2.574476
  C      -4.297169     -1.538271      2.395939
  O      -4.987282     -2.506549      2.650481
  F      -4.906562     -0.438625      1.889050
  C      -6.924436     -4.596371      4.027933
  C      -7.090884     -4.657693      5.420923
  C      -8.148940     -4.020421      6.072502
  C      -8.274616     -4.064252      7.549012
  O      -9.268709     -3.747137      8.171663
  C      -6.997097     -4.437499      8.345502
  O      -5.905991     -3.994486      8.099094
  Cl     -7.292275     -5.576551      9.652821
  C      -9.121961     -3.339828      5.322799
  C      -8.984839     -3.275734      3.946646
  C      -7.897698     -3.873663      3.276141
  C      -7.862740     -3.599857      1.818699
  O      -8.644396     -2.942474      1.195329
  F      -6.796809     -4.162545      1.160729
  C      -2.664625     -5.041447      6.558965
  C      -1.887912     -3.874280      6.561819
  C      -1.501542     -3.257654      7.755175
  C      -0.750554     -1.974456      7.768876
  O      -0.003592     -1.633763      8.660069
  C      -1.123765     -0.955124      6.645079
  O      -2.118705     -1.017945      5.974762
  Cl      0.056050      0.341535      6.469161
  C      -1.817710     -3.853960      8.986308
  C      -2.583782     -5.010443      9.005954
  C      -3.045169     -5.597808      7.813258
  C      -4.026309     -6.697701      7.887098
  O      -4.774850     -7.096215      7.038931
  F      -4.117720     -7.219970      9.150601
  H      -0.037889     -3.250806      2.978464
  H      -0.467780      1.040655      2.879902
  H      -2.921876      0.770219      2.521804
  H      -6.357417     -5.241405      5.979792
  H      -9.957399     -2.859254      5.831322
  H      -9.711276     -2.729017      3.345568
  H      -1.569447     -3.465993      5.601812
  H      -1.486959     -3.384090      9.912181
  H      -2.875436     -5.450316      9.958139
  N      -4.521206     -2.849589      5.390626
  H      -5.380692     -2.380864      5.087247
  H      -3.801584     -2.119962      5.480120
  H      -4.706109     -3.193639      6.340937
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.429562494693
  N      -2.580199     -3.836469      2.658977
  C      -2.063648     -4.740790      1.623304
  C      -2.197266     -6.171836      2.106421
  N      -3.495678     -6.354604      2.818651
  C      -4.629560     -6.595073      1.881967
  C      -5.929978     -6.402962      2.637178
  N      -5.778121     -5.218277      3.483820
  Mo     -3.972674     -4.503473      3.940160
  N      -3.069778     -5.574771      5.337858
  C      -2.609209     -6.936205      5.031188
  C      -3.388358     -7.443049      3.837297
  H      -2.764611     -7.624237      5.873548
  H      -1.521985     -6.910925      4.833490
  H      -4.403382     -7.701801      4.159381
  H      -2.922299     -8.335753      3.390308
  H      -6.754865     -6.293284      1.920505
  H      -6.169715     -7.281217      3.264082
  H      -4.552882     -5.845175      1.082564
  H      -4.551618     -7.599689      1.435058
  H      -1.005287     -4.532108      1.399337
  H      -2.621839     -4.571796      0.684911
  H      -1.399070     -6.381866      2.829394
  H      -2.112861     -6.895588      1.280273
  C      -2.067983     -2.540799      2.694385
  C      -0.685390     -2.347950      2.877644
  C      -0.137269     -1.071036      2.972466
  C       1.312589     -0.880915      3.249932
  O       1.931095      0.127312      2.981735
  C       2.012484     -2.025141      4.040858
  O       1.478535     -2.651569      4.913713
  Cl      3.709326     -2.228754      3.604621
  C      -0.947520      0.070229      2.814357
  C      -2.305858     -0.090781      2.619863
  C      -2.884651     -1.377135      2.577874
  C      -4.320046     -1.529112      2.389823
  O      -5.011851     -2.495812      2.642293
  F      -4.924563     -0.430598      1.873330
  C      -6.929988     -4.610580      4.010571
  C      -7.098759     -4.674432      5.402207
  C      -8.158945     -4.038398      6.052539
  C      -8.280828     -4.073642      7.529214
  O      -9.267719     -3.737728      8.154613
  C      -7.005956     -4.452749      8.323752
  O      -5.931302     -3.946739      8.132388
  Cl     -7.316669     -5.552535      9.661050
  C      -9.132140     -3.359169      5.302461
  C      -8.991947     -3.291552      3.926831
  C      -7.901648     -3.885301      3.258209
  C      -7.857011     -3.597095      1.803501
  O      -8.623870     -2.917221      1.185759
  F      -6.805898     -4.180449      1.140124
  C      -2.679433     -5.039133      6.577495
  C      -1.886683     -3.882027      6.581147
  C      -1.487562     -3.272885      7.774944
  C      -0.703648     -2.009167      7.792378
  O       0.048770     -1.689081      8.687067
  C      -1.010913     -0.991338      6.647515
  O      -2.016302     -0.992177      5.990210
  Cl      0.209764      0.269901      6.503311
  C      -1.811625     -3.865438      9.005793
  C      -2.594223     -5.010225      9.025404
  C      -3.065740     -5.590198      7.833256
  C      -4.064987     -6.673205      7.911240
  O      -4.813076     -7.070468      7.061921
  F      -4.130143     -7.224842      9.164092
  H      -0.056439     -3.229641      2.995198
  H      -0.498056      1.060149      2.881108
  H      -2.951483      0.780873      2.520023
  H      -6.367070     -5.259402      5.962401
  H      -9.968507     -2.879812      5.810795
  H      -9.716664     -2.742939      3.325297
  H      -1.560158     -3.481175      5.620798
  H      -1.470917     -3.402360      9.931525
  H      -2.890937     -5.446510      9.977659
  N      -4.541257     -2.848017      5.389557
  H      -5.392835     -2.375686      5.069112
  H      -3.819619     -2.121008      5.483864
  H      -4.744259     -3.185913      6.338618
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.430714124142
  N      -2.596540     -3.821125      2.668923
  C      -2.064799     -4.723729      1.637857
  C      -2.183698     -6.155529      2.123340
  N      -3.483630     -6.350984      2.829489
  C      -4.609793     -6.601551      1.885116
  C      -5.916500     -6.413607      2.630296
  N      -5.777544     -5.221418      3.469533
  Mo     -3.980506     -4.502761      3.953655
  N      -3.081814     -5.573607      5.359002
  C      -2.609638     -6.931770      5.049079
  C      -3.375074     -7.440773      3.847081
  H      -2.766853     -7.625942      5.885712
  H      -1.520915     -6.898191      4.860669
  H      -4.390832     -7.707878      4.160871
  H      -2.899511     -8.329431      3.401708
  H      -6.736808     -6.312940      1.906958
  H      -6.155466     -7.289509      3.260950
  H      -4.531700     -5.854369      1.083207
  H      -4.522290     -7.607252      1.442287
  H      -1.007650     -4.503796      1.418532
  H      -2.619810     -4.563117      0.696044
  H      -1.386330     -6.355477      2.850256
  H      -2.087253     -6.880011      1.298936
  C      -2.088991     -2.523013      2.702890
  C      -0.706566     -2.327770      2.885438
  C      -0.159025     -1.050621      2.973750
  C       1.293470     -0.859300      3.237463
  O       1.902019      0.161478      2.993703
  C       2.018665     -2.027318      3.966399
  O       1.517258     -2.672370      4.844943
  Cl      3.688553     -2.243322      3.438170
  C      -0.971469      0.089652      2.818525
  C      -2.329964     -0.073857      2.622969
  C      -2.906928     -1.361155      2.580223
  C      -4.343423     -1.512893      2.386005
  O      -5.038107     -2.476888      2.637245
  F      -4.941462     -0.414912      1.859367
  C      -6.935628     -4.625235      3.997559
  C      -7.105261     -4.691535      5.389219
  C      -8.167738     -4.057211      6.039943
  C      -8.285541     -4.078202      7.517954
  O      -9.268007     -3.724803      8.141390
  C      -7.004847     -4.414396      8.321146
  O      -5.938609     -3.895556      8.117985
  Cl     -7.262937     -5.599564      9.596155
  C      -9.143714     -3.383372      5.288509
  C      -9.001529     -3.312120      3.912941
  C      -7.907021     -3.898701      3.245193
  C      -7.855641     -3.596952      1.792774
  O      -8.607500     -2.893126      1.182964
  F      -6.822088     -4.201416      1.121017
  C      -2.695482     -5.037114      6.601709
  C      -1.887754     -3.889025      6.611097
  C      -1.485509     -3.285949      7.807631
  C      -0.675916     -2.038681      7.830871
  O       0.069429     -1.728339      8.735202
  C      -0.902786     -1.041460      6.649444
  O      -1.886637     -1.016745      5.960760
  Cl      0.393853      0.138315      6.485228
  C      -1.825172     -3.873072      9.036534
  C      -2.621535     -5.007788      9.051517
  C      -3.094945     -5.581858      7.857392
  C      -4.116361     -6.644125      7.936288
  O      -4.862006     -7.039242      7.082438
  F      -4.163284     -7.222184      9.178418
  H      -0.076256     -3.208788      3.005149
  H      -0.522709      1.080337      2.881912
  H      -2.976990      0.796664      2.520789
  H      -6.373748     -5.276364      5.949903
  H      -9.981754     -2.906332      5.796701
  H      -9.726745     -2.763785      3.311397
  H      -1.549618     -3.493358      5.652174
  H      -1.483168     -3.414424      9.964215
  H      -2.930572     -5.439021     10.002272
  N      -4.557556     -2.840385      5.389898
  H      -5.401004     -2.364555      5.052636
  H      -3.833246     -2.115633      5.486641
  H      -4.778212     -3.170169      6.337958
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.428262428499
  N      -2.610909     -3.801884      2.681673
  C      -2.074341     -4.694335      1.642840
  C      -2.173082     -6.130124      2.122376
  N      -3.469119     -6.344553      2.832297
  C      -4.592325     -6.612582      1.887678
  C      -5.902379     -6.433871      2.630284
  N      -5.780992     -5.235438      3.466511
  Mo     -3.990085     -4.502854      3.964739
  N      -3.084914     -5.570639      5.372221
  C      -2.593942     -6.922962      5.055458
  C      -3.347246     -7.437112      3.847738
  H      -2.744238     -7.624515      5.886685
  H      -1.504942     -6.874016      4.870978
  H      -4.360582     -7.719578      4.157409
  H      -2.858646     -8.317515      3.399662
  H      -6.721324     -6.344086      1.903667
  H      -6.134952     -7.310391      3.262833
  H      -4.520917     -5.871397      1.079458
  H      -4.493254     -7.620791      1.452591
  H      -1.021287     -4.459840      1.417827
  H      -2.637188     -4.537106      0.704786
  H      -1.370803     -6.324615      2.845609
  H      -2.071269     -6.849589      1.294019
  C      -2.109656     -2.501590      2.721292
  C      -0.727746     -2.304473      2.904404
  C      -0.183337     -1.027153      2.999311
  C       1.270957     -0.836462      3.255709
  O       1.875431      0.190669      3.028280
  C       2.015764     -2.030243      3.919812
  O       1.530825     -2.716157      4.776652
  Cl      3.665459     -2.237108      3.327796
  C      -0.999801      0.112514      2.858766
  C      -2.358647     -0.053278      2.659237
  C      -2.931491     -1.342035      2.603417
  C      -4.369918     -1.496054      2.411441
  O      -5.061582     -2.463822      2.656532
  F      -4.971278     -0.396116      1.892678
  C      -6.950866     -4.651261      3.984348
  C      -7.128727     -4.717072      5.377174
  C      -8.198211     -4.085326      6.022071
  C      -8.329378     -4.090975      7.501348
  O      -9.324564     -3.735850      8.103524
  C      -7.043983     -4.331099      8.335148
  O      -5.981635     -3.829281      8.078108
  Cl     -7.232603     -5.569977      9.572168
  C      -9.175201     -3.422980      5.260329
  C      -9.023920     -3.351287      3.885151
  C      -7.919364     -3.927918      3.225026
  C      -7.857634     -3.618749      1.773689
  O      -8.605774     -2.911121      1.162906
  F      -6.822628     -4.223419      1.103704
  C      -2.698674     -5.029681      6.617038
  C      -1.861120     -3.901154      6.625207
  C      -1.450468     -3.300028      7.820649
  C      -0.599660     -2.079859      7.840426
  O       0.161063     -1.794012      8.740171
  C      -0.732158     -1.117162      6.615038
  O      -1.691225     -1.061869      5.894099
  Cl      0.660213     -0.057274      6.416635
  C      -1.816139     -3.865618      9.051287
  C      -2.642111     -4.978487      9.068853
  C      -3.123520     -5.550018      7.876770
  C      -4.190604     -6.566686      7.966426
  O      -4.929996     -6.965679      7.106046
  F      -4.225821     -7.164403      9.200368
  H      -0.094580     -3.185419      3.017645
  H      -0.553259      1.104182      2.928562
  H      -3.008179      0.816475      2.563777
  H      -6.399497     -5.299539      5.942481
  H     -10.020067     -2.949859      5.761502
  H      -9.749369     -2.808025      3.278665
  H      -1.504161     -3.521785      5.665900
  H      -1.469399     -3.408365      9.978325
  H      -2.973601     -5.390090     10.020897
  N      -4.588225     -2.849032      5.405487
  H      -5.430783     -2.373158      5.065090
  H      -3.866236     -2.122339      5.511761
  H      -4.816850     -3.186025      6.349047
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.429863423558
  N      -2.612253     -3.809997      2.681336
  C      -2.067093     -4.707985      1.654104
  C      -2.171139     -6.139359      2.142820
  N      -3.472481     -6.346118      2.841049
  C      -4.589227     -6.604286      1.888343
  C      -5.901679     -6.422279      2.623310
  N      -5.773828     -5.224842      3.454910
  Mo     -3.986214     -4.505882      3.967195
  N      -3.093036     -5.575942      5.377830
  C      -2.609350     -6.928637      5.064204
  C      -3.364722     -7.437194      3.856208
  H      -2.767000     -7.628858      5.895322
  H      -1.519738     -6.886821      4.882675
  H      -4.381264     -7.710343      4.163257
  H      -2.882521     -8.322557      3.411274
  H      -6.717582     -6.328710      1.893942
  H      -6.140063     -7.296384      3.256769
  H      -4.509258     -5.858974      1.084860
  H      -4.492081     -7.610525      1.448807
  H      -1.011812     -4.476130      1.438126
  H      -2.620742     -4.555746      0.710052
  H      -1.375275     -6.329190      2.874217
  H      -2.062585     -6.864682      1.320559
  C      -2.109110     -2.510551      2.720191
  C      -0.726880     -2.314276      2.901139
  C      -0.178376     -1.037300      2.980154
  C       1.277973     -0.845536      3.221357
  O       1.875262      0.188083      3.003339
  C       2.029079     -2.033659      3.885419
  O       1.569012     -2.689873      4.778340
  Cl      3.661272     -2.263905      3.253307
  C      -0.992361      0.102403      2.828426
  C      -2.351475     -0.062331      2.634935
  C      -2.927845     -1.350081      2.592792
  C      -4.365359     -1.500946      2.395290
  O      -5.061744     -2.463726      2.644302
  F      -4.959346     -0.402510      1.863692
  C      -6.935556     -4.637576      3.984850
  C      -7.106571     -4.707810      5.376204
  C      -8.168560     -4.071693      6.028242
  C      -8.282581     -4.078921      7.507290
  O      -9.258830     -3.702738      8.127952
  C      -6.998304     -4.380057      8.316958
  O      -5.937865     -3.856040      8.097045
  Cl     -7.205127     -5.641342      9.527388
  C      -9.144397     -3.398047      5.276203
  C      -8.999846     -3.321731      3.900933
  C      -7.903453     -3.904734      3.233585
  C      -7.842981     -3.588114      1.784290
  O      -8.572083     -2.852739      1.183934
  F      -6.832745     -4.220813      1.103146
  C      -2.712504     -5.037242      6.621899
  C      -1.898080     -3.893078      6.634088
  C      -1.496119     -3.291397      7.831791
  C      -0.673677     -2.052781      7.857286
  O       0.061917     -1.742496      8.769897
  C      -0.831804     -1.085248      6.640852
  O      -1.792522     -1.050505      5.920348
  Cl      0.525353      0.020612      6.457784
  C      -1.845565     -3.873690      9.059874
  C      -2.647801     -5.003835      9.072779
  C      -3.121111     -5.576351      7.877999
  C      -4.158740     -6.622897      7.959392
  O      -4.902514     -7.018106      7.102483
  F      -4.184176     -7.226478      9.190227
  H      -0.095486     -3.195130      3.019806
  H      -0.543129      1.093391      2.885653
  H      -2.999098      0.807581      2.530732
  H      -6.378006     -5.296994      5.936236
  H      -9.982043     -2.920508      5.784811
  H      -9.723312     -2.769977      3.300196
  H      -1.553712     -3.500760      5.675593
  H      -1.505068     -3.415395      9.988408
  H      -2.965381     -5.430452     10.022860
  N      -4.571184     -2.847133      5.397159
  H      -5.405174     -2.365424      5.044819
  H      -3.843783     -2.125988      5.500933
  H      -4.810213     -3.174046      6.341737
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.430145976415
  N      -2.603530     -3.812611      2.676620
  C      -2.075118     -4.706078      1.635095
  C      -2.179130     -6.141311      2.115439
  N      -3.474525     -6.349130      2.828799
  C      -4.601628     -6.612704      1.887742
  C      -5.908937     -6.429623      2.634886
  N      -5.779473     -5.232371      3.471260
  Mo     -3.984443     -4.506061      3.959539
  N      -3.078380     -5.575301      5.363244
  C      -2.591352     -6.928505      5.047136
  C      -3.353015     -7.441421      3.844277
  H      -2.739772     -7.627221      5.881372
  H      -1.503302     -6.882519      4.857097
  H      -4.365838     -7.719525      4.159168
  H      -2.869846     -8.323901      3.394718
  H      -6.730228     -6.335789      1.911440
  H      -6.142778     -7.305420      3.267815
  H      -4.530441     -5.872000      1.079196
  H      -4.507681     -7.621394      1.452876
  H      -1.022364     -4.475559      1.405502
  H      -2.642084     -4.546654      0.699959
  H      -1.375860     -6.339265      2.836524
  H      -2.083225     -6.861308      1.287022
  C      -2.098492     -2.513207      2.718494
  C      -0.716368     -2.317688      2.900860
  C      -0.170051     -1.040239      2.991006
  C       1.284139     -0.848498      3.245817
  O       1.889030      0.176133      3.008568
  C       2.023173     -2.029681      3.937813
  O       1.536434     -2.693550      4.810713
  Cl      3.677606     -2.244972      3.363567
  C      -0.984773      0.099623      2.844086
  C      -2.343856     -0.064466      2.648514
  C      -2.919171     -1.352376      2.600050
  C      -4.357582     -1.505065      2.414465
  O      -5.048661     -2.473184      2.663074
  F      -4.962221     -0.404659      1.901051
  C      -6.944470     -4.639299      3.989694
  C      -7.121157     -4.702339      5.382568
  C      -8.184798     -4.062717      6.027488
  C      -8.313881     -4.069672      7.506148
  O      -9.305175     -3.710834      8.112501
  C      -7.032224     -4.351931      8.332013
  O      -5.960637     -3.862516      8.089093
  Cl     -7.267200     -5.539992      9.609668
  C      -9.157347     -3.392463      5.267012
  C      -9.007899     -3.324252      3.891710
  C      -7.908983     -3.910908      3.231019
  C      -7.846381     -3.607001      1.779231
  O      -8.589373     -2.896574      1.166074
  F      -6.813052     -4.218373      1.112531
  C      -2.691321     -5.038486      6.608240
  C      -1.872607     -3.897704      6.616918
  C      -1.468053     -3.294639      7.812888
  C      -0.647912     -2.053906      7.832671
  O       0.110749     -1.752718      8.728997
  C      -0.842766     -1.074032      6.630439
  O      -1.821583     -1.038466      5.935096
  Cl      0.497229      0.051796      6.434357
  C      -1.817296     -3.873043      9.042558
  C      -2.624987     -4.999723      9.058641
  C      -3.102179     -5.572741      7.865526
  C      -4.147147     -6.612440      7.949916
  O      -4.888298     -7.010768      7.091995
  F      -4.188045     -7.199615      9.188326
  H      -0.084342     -3.198903      3.014606
  H      -0.536738      1.090770      2.908701
  H      -2.991737      0.806058      2.550665
  H      -6.394881     -5.289067      5.947419
  H      -9.997815     -2.912647      5.768808
  H      -9.730228     -2.776718      3.285664
  H      -1.529229     -3.506628      5.657756
  H      -1.474890     -3.413946      9.970084
  H      -2.944115     -5.422432     10.009965
  N      -4.575914     -2.859160      5.409635
  H      -5.419000     -2.380352      5.075195
  H      -3.852382     -2.134918      5.518703
  H      -4.800860     -3.201521      6.352192
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.429956803346
  N      -2.604612     -3.807943      2.678355
  C      -2.072610     -4.702058      1.634999
  C      -2.172146     -6.139152      2.116492
  N      -3.469890     -6.350752      2.829281
  C      -4.596972     -6.617525      1.885460
  C      -5.907007     -6.436623      2.632406
  N      -5.782579     -5.235892      3.470426
  Mo     -3.987250     -4.506354      3.960088
  N      -3.078686     -5.573816      5.367101
  C      -2.587767     -6.929446      5.051938
  C      -3.347807     -7.444843      3.846649
  H      -2.735070     -7.627644      5.887087
  H      -1.499714     -6.880864      4.862459
  H      -4.360840     -7.723749      4.160324
  H      -2.863173     -8.326777      3.397575
  H      -6.727866     -6.345386      1.908077
  H      -6.139015     -7.312818      3.265445
  H      -4.526592     -5.878157      1.075662
  H      -4.500452     -7.626808      1.452415
  H      -1.021112     -4.467456      1.403908
  H      -2.641752     -4.545845      0.700590
  H      -1.369330     -6.334352      2.838855
  H      -2.073026     -6.859113      1.288389
  C      -2.100467     -2.506819      2.722911
  C      -0.719181     -2.312420      2.908281
  C      -0.172950     -1.035710      3.002091
  C       1.281246     -0.847103      3.257903
  O       1.888063      0.177909      3.026357
  C       2.022054     -2.040883      3.924259
  O       1.542193     -2.713224      4.794650
  Cl      3.664446     -2.264042      3.319426
  C      -0.987901      0.104338      2.859475
  C      -2.347004     -0.058958      2.661297
  C      -2.922801     -1.346507      2.606646
  C      -4.362738     -1.498629      2.421775
  O      -5.054764     -2.468186      2.667172
  F      -4.967434     -0.396538      1.912443
  C      -6.951228     -4.643097      3.985462
  C      -7.129350     -4.708543      5.379152
  C      -8.193200     -4.070815      6.024205
  C      -8.326712     -4.082740      7.502665
  O      -9.324157     -3.734818      8.105999
  C      -7.044743     -4.358398      8.331135
  O      -5.971436     -3.876597      8.081228
  Cl     -7.268107     -5.577514      9.581538
  C      -9.165457     -3.400320      5.262771
  C      -9.013479     -3.328016      3.887583
  C      -7.912881     -3.912021      3.226661
  C      -7.846161     -3.601951      1.776391
  O      -8.585636     -2.886783      1.164722
  F      -6.814500     -4.215537      1.108746
  C      -2.689328     -5.032712      6.612551
  C      -1.863881     -3.896509      6.616463
  C      -1.454932     -3.291527      7.809726
  C      -0.623653     -2.057816      7.824343
  O       0.145796     -1.765589      8.714448
  C      -0.814614     -1.077532      6.620989
  O      -1.805468     -1.016093      5.943852
  Cl      0.556489      0.003580      6.389560
  C      -1.808367     -3.862452      9.041674
  C      -2.625872     -4.982238      9.062179
  C      -3.106747     -5.557013      7.871270
  C      -4.165475     -6.582694      7.959537
  O      -4.905913     -6.980832      7.100672
  F      -4.217150     -7.160604      9.201851
  H      -0.087503     -3.194150      3.021856
  H      -0.540037      1.095347      2.928086
  H      -2.994392      0.812331      2.566522
  H      -6.402443     -5.295086      5.943240
  H     -10.007471     -2.922450      5.763894
  H      -9.735429     -2.779072      3.282276
  H      -1.518702     -3.511019      5.655624
  H      -1.462864     -3.402235      9.967571
  H      -2.950206     -5.397407     10.015115
  N      -4.586892     -2.859686      5.414247
  H      -5.430954     -2.381843      5.080481
  H      -3.864535     -2.134338      5.527023
  H      -4.812569     -3.205393      6.355542
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.430063664047
  N      -2.604788     -3.808281      2.678885
  C      -2.074945     -4.701373      1.633619
  C      -2.171689     -6.138540      2.115214
  N      -3.468224     -6.351113      2.829880
  C      -4.596434     -6.618912      1.887640
  C      -5.906027     -6.438266      2.635733
  N      -5.782322     -5.237244      3.473494
  Mo     -3.985940     -4.508240      3.960230
  N      -3.075184     -5.573874      5.365720
  C      -2.583115     -6.929143      5.051239
  C      -3.344238     -7.445357      3.846766
  H      -2.729008     -7.626540      5.887483
  H      -1.495418     -6.879359      4.860593
  H      -4.356829     -7.724339      4.161587
  H      -2.859919     -8.326938      3.396837
  H      -6.727520     -6.347387      1.912035
  H      -6.137034     -7.314345      3.269089
  H      -4.527114     -5.880885      1.076658
  H      -4.500154     -7.628875      1.456207
  H      -1.024850     -4.464850      1.398628
  H      -2.648284     -4.546338      0.701683
  H      -1.367766     -6.333027      2.836476
  H      -2.073353     -6.858236      1.286860
  C      -2.100385     -2.507711      2.724822
  C      -0.719150     -2.314648      2.909623
  C      -0.172080     -1.038288      3.003764
  C       1.282604     -0.851119      3.257502
  O       1.888469      0.175975      3.032498
  C       2.023968     -2.047865      3.916453
  O       1.548869     -2.718651      4.790595
  Cl      3.660269     -2.276816      3.297690
  C      -0.986943      0.102019      2.864049
  C      -2.346430     -0.060359      2.667659
  C      -2.922834     -1.347507      2.611326
  C      -4.363232     -1.498960      2.430469
  O      -5.054596     -2.468814      2.675536
  F      -4.969412     -0.395462      1.926544
  C      -6.951651     -4.642910      3.985595
  C      -7.131163     -4.708198      5.379044
  C      -8.193217     -4.067571      6.023383
  C      -8.330127     -4.082254      7.501393
  O      -9.327774     -3.731625      8.102883
  C      -7.050303     -4.367375      8.329963
  O      -5.972266     -3.895849      8.080808
  Cl     -7.286223     -5.580623      9.583688
  C      -9.162459     -3.393461      5.260979
  C      -9.008822     -3.321079      3.886033
  C      -7.909439     -3.908644      3.226053
  C      -7.838517     -3.598605      1.776264
  O      -8.570494     -2.876582      1.163863
  F      -6.810642     -4.220712      1.110372
  C      -2.686035     -5.031604      6.610378
  C      -1.863535     -3.893520      6.613678
  C      -1.457384     -3.286854      7.806987
  C      -0.631520     -2.049653      7.821226
  O       0.133484     -1.751134      8.712986
  C      -0.825513     -1.073897      6.614995
  O      -1.818756     -1.014056      5.941129
  Cl      0.545237      0.006273      6.376593
  C      -1.810008     -3.858076      9.038973
  C      -2.624475     -4.980055      9.059457
  C      -3.103026     -5.556395      7.868426
  C      -4.160535     -6.583433      7.955710
  O      -4.900534     -6.982126      7.096259
  F      -4.217105     -7.156207      9.200049
  H      -0.088077     -3.196912      3.022210
  H      -0.538726      1.092778      2.933451
  H      -2.993396      0.811514      2.575652
  H      -6.405737     -5.296449      5.943195
  H     -10.003751     -2.913389      5.761135
  H      -9.728547     -2.769569      3.280454
  H      -1.520584     -3.506463      5.652603
  H      -1.466699     -3.396465      9.964961
  H      -2.948719     -5.395550     10.012262
  N      -4.586883     -2.864902      5.419648
  H      -5.430738     -2.385146      5.088283
  H      -3.863788     -2.141002      5.536211
  H      -4.813181     -3.214877      6.359198
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.430037816120
  N      -2.605738     -3.807992      2.677063
  C      -2.076269     -4.701898      1.632433
  C      -2.167616     -6.137871      2.118021
  N      -3.463001     -6.351259      2.834007
  C      -4.591158     -6.623297      1.892569
  C      -5.901056     -6.442889      2.640508
  N      -5.779239     -5.239188      3.474747
  Mo     -3.984196     -4.507707      3.961390
  N      -3.070129     -5.570408      5.367499
  C      -2.575813     -6.924866      5.054795
  C      -3.336748     -7.443728      3.851864
  H      -2.720817     -7.621153      5.892153
  H      -1.488258     -6.873796      4.863941
  H      -4.348781     -7.723564      4.167721
  H      -2.851411     -8.325014      3.402567
  H      -6.722994     -6.354773      1.917040
  H      -6.130038     -7.317597      3.276413
  H      -4.523138     -5.887631      1.079420
  H      -4.493227     -7.634483      1.464419
  H      -1.027802     -4.462405      1.393632
  H      -2.653377     -4.551295      0.702164
  H      -1.362573     -6.328311      2.839131
  H      -2.068489     -6.859499      1.291459
  C      -2.103306     -2.506188      2.719074
  C      -0.721305     -2.310715      2.896013
  C      -0.173728     -1.033154      2.975410
  C       1.282214     -0.842175      3.219526
  O       1.886583      0.182308      2.978367
  C       2.031597     -2.032671      3.879682
  O       1.572060     -2.689657      4.772101
  Cl      3.650163     -2.284026      3.223080
  C      -0.990046      0.105229      2.829447
  C      -2.350563     -0.059520      2.643933
  C      -2.927008     -1.347251      2.601632
  C      -4.367878     -1.499889      2.429426
  O      -5.057214     -2.469754      2.679717
  F      -4.977464     -0.397953      1.926547
  C      -6.947965     -4.642420      3.985357
  C      -7.127454     -4.705539      5.379254
  C      -8.187556     -4.060926      6.022733
  C      -8.325203     -4.070772      7.500907
  O      -9.322853     -3.715413      8.099714
  C      -7.044321     -4.347948      8.330364
  O      -5.965900     -3.879907      8.076447
  Cl     -7.276080     -5.565059      9.580964
  C      -9.155171     -3.385628      5.258998
  C      -9.000582     -3.314321      3.884205
  C      -7.902261     -3.904889      3.225221
  C      -7.826205     -3.591834      1.776532
  O      -8.551830     -2.863508      1.164264
  F      -6.805171     -4.224869      1.110262
  C      -2.691411     -5.032431      6.616755
  C      -1.867668     -3.895626      6.632437
  C      -1.465664     -3.299999      7.832880
  C      -0.642433     -2.061615      7.862974
  O       0.113519     -1.767050      8.763579
  C      -0.837240     -1.072782      6.668152
  O      -1.828515     -1.010494      5.991789
  Cl      0.533095      0.010572      6.442529
  C      -1.822055     -3.882426      9.058490
  C      -2.637632     -5.003506      9.066382
  C      -3.114093     -5.567335      7.868631
  C      -4.175675     -6.591237      7.945037
  O      -4.915356     -6.981985      7.080748
  F      -4.226438     -7.183731      9.180196
  H      -0.089428     -3.191766      3.011327
  H      -0.542068      1.096827      2.887279
  H      -2.998306      0.811404      2.548511
  H      -6.403814     -5.295520      5.943779
  H      -9.995146     -2.902486      5.758361
  H      -9.718049     -2.760344      3.278216
  H      -1.519064     -3.502013      5.676029
  H      -1.481452     -3.429413      9.989673
  H      -2.965501     -5.427131     10.014366
  N      -4.589156     -2.868579      5.424483
  H      -5.432412     -2.388453      5.092320
  H      -3.867019     -2.144629      5.545935
  H      -4.817370     -3.221509      6.362521
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.430103485888
  N      -2.608282     -3.806476      2.678531
  C      -2.076760     -4.700241      1.634641
  C      -2.165750     -6.136003      2.121296
  N      -3.461398     -6.351170      2.836183
  C      -4.588489     -6.624224      1.893320
  C      -5.899401     -6.444976      2.639571
  N      -5.779577     -5.240826      3.473472
  Mo     -3.985748     -4.508458      3.963096
  N      -3.070605     -5.569781      5.370034
  C      -2.575441     -6.924035      5.057970
  C      -3.335139     -7.443427      3.854413
  H      -2.720765     -7.620334      5.895255
  H      -1.487694     -6.872695      4.867921
  H      -4.347257     -7.723826      4.169572
  H      -2.848892     -8.324488      3.405573
  H      -6.720630     -6.357763      1.915183
  H      -6.127973     -7.319778      3.275579
  H      -4.520082     -5.888264      1.080434
  H      -4.489165     -7.635271      1.465078
  H      -1.028532     -4.459253      1.396304
  H      -2.653583     -4.551203      0.703900
  H      -1.361035     -6.324374      2.843369
  H      -2.064504     -6.858179      1.295425
  C      -2.106360     -2.504537      2.721903
  C      -0.723989     -2.309472      2.896590
  C      -0.176117     -1.032431      2.979479
  C       1.280502     -0.843531      3.220086
  O       1.882365      0.186213      2.995124
  C       2.033106     -2.042527      3.860022
  O       1.580317     -2.708065      4.749546
  Cl      3.648398     -2.285033      3.191054
  C      -0.992731      0.106619      2.839920
  C      -2.353481     -0.057570      2.655299
  C      -2.930142     -1.345184      2.608699
  C      -4.371009     -1.497219      2.434575
  O      -5.060661     -2.467718      2.681863
  F      -4.979748     -0.393880      1.933458
  C      -6.948639     -4.644131      3.983434
  C      -7.129769     -4.708437      5.377094
  C      -8.190019     -4.063395      6.019895
  C      -8.328405     -4.073184      7.498150
  O      -9.328309     -3.724095      8.096855
  C      -7.049423     -4.356188      8.328362
  O      -5.971447     -3.882360      8.083663
  Cl     -7.283134     -5.585213      9.567266
  C      -9.156334     -3.386732      5.255693
  C      -8.999815     -3.313839      3.881222
  C      -7.901195     -3.904675      3.222973
  C      -7.822002     -3.588556      1.775098
  O      -8.542688     -2.854280      1.164111
  F      -6.804189     -4.226001      1.108113
  C      -2.691796     -5.029532      6.618422
  C      -1.868028     -3.892667      6.632827
  C      -1.467885     -3.294381      7.832651
  C      -0.643019     -2.056899      7.861670
  O       0.109953     -1.760069      8.764094
  C      -0.820088     -1.078793      6.655188
  O      -1.807939     -1.010877      5.974430
  Cl      0.565089     -0.015688      6.423652
  C      -1.826028     -3.874225      9.059073
  C      -2.641188     -4.995623      9.068344
  C      -3.115436     -5.562318      7.870966
  C      -4.175244     -6.587804      7.948046
  O      -4.915243     -6.979149      7.084659
  F      -4.228974     -7.176041      9.185033
  H      -0.092082     -3.191012      3.008520
  H      -0.544610      1.098020      2.900476
  H      -3.001269      0.813731      2.563563
  H      -6.407178     -5.299545      5.941908
  H      -9.996326     -2.903137      5.754617
  H      -9.715689     -2.758013      3.275001
  H      -1.517915     -3.501180      5.676128
  H      -1.486383     -3.419287      9.989677
  H      -2.969769     -5.417654     10.016794
  N      -4.593233     -2.870086      5.427225
  H      -5.435327     -2.389291      5.093035
  H      -3.871308     -2.146433      5.551535
  H      -4.824131     -3.223906      6.364315
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.430153365385
  N      -2.613789     -3.804635      2.682625
  C      -2.078502     -4.698272      1.640341
  C      -2.162538     -6.133557      2.129068
  N      -3.458638     -6.352526      2.841598
  C      -4.583872     -6.626665      1.896341
  C      -5.896597     -6.449561      2.639458
  N      -5.780519     -5.245038      3.472945
  Mo     -3.988504     -4.512647      3.966711
  N      -3.070932     -5.570288      5.374197
  C      -2.574057     -6.924014      5.063649
  C      -3.332281     -7.444692      3.859692
  H      -2.718778     -7.619845      5.901369
  H      -1.486244     -6.871696      4.874010
  H      -4.344437     -7.725861      4.174104
  H      -2.844747     -8.325258      3.411258
  H      -6.716449     -6.363656      1.913296
  H      -6.124615     -7.324585      3.275397
  H      -4.514471     -5.890013      1.084174
  H      -4.482484     -7.637373      1.467777
  H      -1.031190     -4.453945      1.401791
  H      -2.655821     -4.552883      0.709361
  H      -1.358617     -6.317570      2.853186
  H      -2.056766     -6.856685      1.304573
  C      -2.112327     -2.502609      2.728556
  C      -0.729151     -2.307784      2.899157
  C      -0.181296     -1.031206      2.988915
  C       1.276323     -0.843833      3.223447
  O       1.871857      0.195942      3.028898
  C       2.039247     -2.057038      3.820108
  O       1.605298     -2.739647      4.705820
  Cl      3.640326     -2.286759      3.111386
  C      -0.999124      0.108367      2.861148
  C      -2.360072     -0.055354      2.678433
  C      -2.936558     -1.342834      2.624060
  C      -4.377221     -1.493870      2.446768
  O      -5.067286     -2.465381      2.687899
  F      -4.984437     -0.387728      1.949496
  C      -6.950287     -4.647094      3.979505
  C      -7.136554     -4.713436      5.372231
  C      -8.196370     -4.065387      6.012317
  C      -8.340006     -4.078427      7.490150
  O      -9.338744     -3.722976      8.086695
  C      -7.064300     -4.370843      8.321374
  O      -5.985346     -3.893529      8.088350
  Cl     -7.306263     -5.607849      9.551422
  C      -9.156866     -3.382677      5.246028
  C      -8.994879     -3.307478      3.872351
  C      -7.896746     -3.902467      3.217020
  C      -7.809067     -3.583533      1.770382
  O      -8.513470     -2.832680      1.160707
  F      -6.800827     -4.236759      1.104060
  C      -2.690928     -5.026248      6.620501
  C      -1.866806     -3.889875      6.631053
  C      -1.466804     -3.287663      7.829014
  C      -0.638048     -2.052528      7.854378
  O       0.102466     -1.746422      8.764144
  C      -0.801431     -1.084481      6.638308
  O      -1.793559     -1.000744      5.965592
  Cl      0.604351     -0.053433      6.387226
  C      -1.825646     -3.863226      9.057393
  C      -2.641012     -4.984446      9.070539
  C      -3.114609     -5.555139      7.874606
  C      -4.173004     -6.581542      7.954548
  O      -4.913735     -6.974405      7.092890
  F      -4.222366     -7.170941      9.190936
  H      -0.096955     -3.189862      3.005267
  H      -0.551392      1.099581      2.927162
  H      -3.008231      0.816366      2.593965
  H      -6.416939     -5.307237      5.938322
  H      -9.996670     -2.896629      5.742851
  H      -9.705768     -2.746791      3.264755
  H      -1.516532     -3.502368      5.672952
  H      -1.485426     -3.405369      9.986315
  H      -2.969358     -5.403574     10.020299
  N      -4.600369     -2.874482      5.433350
  H      -5.439281     -2.390893      5.095193
  H      -3.877653     -2.152998      5.564517
  H      -4.837969     -3.230848      6.367834
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.430182213648
  N      -2.616177     -3.801224      2.683458
  C      -2.080170     -4.694630      1.641254
  C      -2.156572     -6.129080      2.132978
  N      -3.451116     -6.352203      2.846761
  C      -4.576339     -6.630469      1.902250
  C      -5.889427     -6.455997      2.645447
  N      -5.776957     -5.249808      3.476953
  Mo     -3.986613     -4.514355      3.969199
  N      -3.062953     -5.566290      5.376013
  C      -2.563223     -6.919321      5.068074
  C      -3.320722     -7.443295      3.865159
  H      -2.706332     -7.613800      5.907221
  H      -1.475481     -6.865315      4.878256
  H      -4.331920     -7.726831      4.180656
  H      -2.831069     -8.322717      3.416785
  H      -6.709784     -6.373427      1.919492
  H      -6.114228     -7.330726      3.282954
  H      -4.508985     -5.894669      1.089176
  H      -4.472536     -7.641587      1.475216
  H      -1.034945     -4.446117      1.398315
  H      -2.661728     -4.553992      0.712213
  H      -1.351275     -6.307789      2.856922
  H      -2.048231     -6.853434      1.309872
  C      -2.116520     -2.498654      2.728211
  C      -0.732010     -2.302537      2.887495
  C      -0.183950     -1.025677      2.972420
  C       1.275735     -0.837568      3.192318
  O       1.867066      0.205829      3.002845
  C       2.050512     -2.055808      3.759935
  O       1.640877     -2.740410      4.655521
  Cl      3.629466     -2.288418      3.002133
  C      -1.003908      0.113300      2.852748
  C      -2.366073     -0.051515      2.681262
  C      -2.942264     -1.339418      2.630196
  C      -4.383227     -1.491173      2.458034
  O      -5.071427     -2.464421      2.697649
  F      -4.993236     -0.384038      1.966358
  C      -6.947013     -4.649775      3.980268
  C      -7.136547     -4.717614      5.373104
  C      -8.195632     -4.067079      6.011666
  C      -8.343570     -4.082517      7.489298
  O      -9.344682     -3.730875      8.083780
  C      -7.071203     -4.384496      8.322065
  O      -5.990453     -3.907224      8.098173
  Cl     -7.321450     -5.630693      9.541803
  C      -9.152046     -3.379987      5.243792
  C      -8.986053     -3.302354      3.870683
  C      -7.888369     -3.900050      3.216847
  C      -7.793806     -3.576306      1.771784
  O      -8.487336     -2.814023      1.163900
  F      -6.793564     -4.240952      1.104383
  C      -2.693250     -5.022850      6.625711
  C      -1.866842     -3.888417      6.645374
  C      -1.479406     -3.287485      7.848218
  C      -0.649660     -2.053271      7.883806
  O       0.075568     -1.744300      8.804996
  C      -0.774154     -1.100188      6.652308
  O      -1.757020     -1.001299      5.968193
  Cl      0.662478     -0.112898      6.399812
  C      -1.853678     -3.862160      9.072396
  C      -2.670974     -4.982033      9.076428
  C      -3.131597     -5.551707      7.874853
  C      -4.192682     -6.576335      7.943148
  O      -4.933183     -6.959858      7.076813
  F      -4.263238     -7.158853      9.181657
  H      -0.098497     -3.184253      2.988316
  H      -0.556459      1.104910      2.915182
  H      -3.015273      0.819930      2.601823
  H      -6.418903     -5.313474      5.939506
  H      -9.991660     -2.892123      5.739207
  H      -9.693185     -2.737352      3.262623
  H      -1.505766     -3.500959      5.691033
  H      -1.523356     -3.404484     10.005007
  H      -3.010875     -5.400677     10.022350
  N      -4.604157     -2.878839      5.441041
  H      -5.442165     -2.394660      5.101844
  H      -3.882591     -2.157574      5.579522
  H      -4.844680     -3.239586      6.373053
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.430219187733
  N      -2.619209     -3.800000      2.686512
  C      -2.083189     -4.693030      1.644108
  C      -2.155556     -6.127114      2.137098
  N      -3.449154     -6.352536      2.851621
  C      -4.574066     -6.633349      1.907304
  C      -5.887622     -6.459380      2.649785
  N      -5.776676     -5.251752      3.479140
  Mo     -3.987779     -4.515826      3.973117
  N      -3.061097     -5.565426      5.379594
  C      -2.558855     -6.917301      5.072014
  C      -3.316243     -7.443091      3.869971
  H      -2.700145     -7.611782      5.911581
  H      -1.471284     -6.861826      4.881670
  H      -4.326708     -7.728396      4.186295
  H      -2.825322     -8.321665      3.421355
  H      -6.707789     -6.378657      1.923413
  H      -6.111581     -7.333369      3.288570
  H      -4.507330     -5.898440      1.093417
  H      -4.468848     -7.644826      1.481548
  H      -1.039034     -4.442722      1.398724
  H      -2.666827     -4.554414      0.716118
  H      -1.349363     -6.303217      2.860688
  H      -2.045969     -6.851991      1.314635
  C      -2.118828     -2.498027      2.731766
  C      -0.733279     -2.302691      2.883956
  C      -0.183457     -1.026484      2.965472
  C       1.278077     -0.839465      3.172794
  O       1.866012      0.207708      2.993143
  C       2.059952     -2.061255      3.721353
  O       1.665519     -2.748931      4.621226
  Cl      3.623833     -2.295160      2.931964
  C      -1.003209      0.113338      2.852081
  C      -2.366266     -0.050417      2.687746
  C      -2.943799     -1.337854      2.638008
  C      -4.385014     -1.488070      2.467696
  O      -5.073465     -2.461623      2.705042
  F      -4.995043     -0.379154      1.979905
  C      -6.946406     -4.648700      3.979270
  C      -7.140249     -4.715350      5.371481
  C      -8.198438     -4.059861      6.006414
  C      -8.349410     -4.072512      7.483773
  O      -9.350992     -3.719322      8.076438
  C      -7.081923     -4.386249      8.319355
  O      -5.996765     -3.917674      8.099005
  Cl     -7.344096     -5.639439      9.529660
  C      -9.149833     -3.369252      5.235580
  C      -8.979410     -3.292649      3.863025
  C      -7.882178     -3.895027      3.212978
  C      -7.779912     -3.570475      1.768734
  O      -8.464276     -2.801153      1.159468
  F      -6.786011     -4.246530      1.103265
  C      -2.694014     -5.022418      6.630119
  C      -1.872595     -3.884427      6.652505
  C      -1.488426     -3.284617      7.857081
  C      -0.668180     -2.044349      7.895929
  O       0.046230     -1.726286      8.822560
  C      -0.783543     -1.099231      6.658472
  O      -1.763976     -1.000835      5.970814
  Cl      0.658616     -0.120709      6.405145
  C      -1.859418     -3.864369      9.079724
  C      -2.669423     -4.989395      9.081064
  C      -3.128295     -5.557367      7.878119
  C      -4.183435     -6.588216      7.945265
  O      -4.923954     -6.973424      7.079121
  F      -4.231214     -7.191856      9.174711
  H      -0.099943     -3.184875      2.980631
  H      -0.554531      1.104498      2.912109
  H      -3.015117      0.821532      2.611600
  H      -6.426485     -5.313672      5.940166
  H      -9.988673     -2.877516      5.728412
  H      -9.681969     -2.724438      3.252709
  H      -1.514790     -3.491924      5.698747
  H      -1.531770     -3.406794     10.013292
  H      -3.006251     -5.412760     10.025960
  N      -4.608405     -2.882212      5.447885
  H      -5.443785     -2.395449      5.105887
  H      -3.886428     -2.162958      5.593182
  H      -4.854382     -3.245873      6.377430
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.430264879792
  N      -2.621421     -3.798059      2.689444
  C      -2.085376     -4.690536      1.646685
  C      -2.153975     -6.124573      2.139981
  N      -3.446679     -6.353111      2.855075
  C      -4.571130     -6.636383      1.911009
  C      -5.884985     -6.463811      2.653306
  N      -5.775559     -5.255525      3.481533
  Mo     -3.988662     -4.518020      3.976221
  N      -3.058415     -5.565148      5.381867
  C      -2.554201     -6.916140      5.074653
  C      -3.310916     -7.443475      3.873016
  H      -2.694082     -7.610780      5.914425
  H      -1.466684     -6.859633      4.884299
  H      -4.320572     -7.731300      4.189736
  H      -2.818177     -8.320802      3.423956
  H      -6.705202     -6.384702      1.926756
  H      -6.107892     -7.337595      3.292711
  H      -4.505545     -5.901682      1.096853
  H      -4.464137     -7.647800      1.485642
  H      -1.042157     -4.438856      1.399006
  H      -2.670659     -4.553217      0.719554
  H      -1.346830     -6.298468      2.863059
  H      -2.042989     -6.849444      1.317712
  C      -2.120195     -2.496669      2.735401
  C      -0.733494     -2.300804      2.880434
  C      -0.183335     -1.024617      2.960130
  C       1.279754     -0.835870      3.154639
  O       1.862163      0.215967      2.983819
  C       2.074018     -2.061161      3.676012
  O       1.699210     -2.758877      4.576224
  Cl      3.622350     -2.284644      2.852157
  C      -1.003906      0.115476      2.854418
  C      -2.367528     -0.048290      2.696783
  C      -2.945078     -1.335722      2.647185
  C      -4.386291     -1.485159      2.478118
  O      -5.074550     -2.459653      2.711926
  F      -4.997130     -0.374353      1.995383
  C      -6.945227     -4.650519      3.979073
  C      -7.143696     -4.717366      5.370632
  C      -8.202608     -4.059574      6.002234
  C      -8.357643     -4.071917      7.479253
  O      -9.358148     -3.711349      8.069244
  C      -7.090593     -4.378093      8.318741
  O      -6.007033     -3.905752      8.098809
  Cl     -7.350003     -5.628459      9.532767
  C      -9.149888     -3.366607      5.228630
  C      -8.974781     -3.289739      3.856590
  C      -7.876849     -3.894444      3.210112
  C      -7.768952     -3.570570      1.766158
  O      -8.447254     -2.797410      1.155034
  F      -6.777637     -4.253062      1.103389
  C      -2.695264     -5.023612      6.634031
  C      -1.873823     -3.885949      6.660052
  C      -1.493259     -3.287282      7.866483
  C      -0.672849     -2.047386      7.908025
  O       0.022156     -1.718859      8.845976
  C      -0.779699     -1.104348      6.669566
  O      -1.761508     -0.996242      5.985268
  Cl      0.673634     -0.144991      6.409580
  C      -1.868839     -3.867517      9.087379
  C      -2.678096     -4.993066      9.085155
  C      -3.133013     -5.559831      7.880268
  C      -4.188040     -6.591140      7.943653
  O      -4.929011     -6.972489      7.076272
  F      -4.227789     -7.206970      9.167394
  H      -0.099280     -3.182780      2.972232
  H      -0.554878      1.106507      2.913380
  H      -3.016994      0.823538      2.624906
  H      -6.433103     -5.317438      5.941249
  H      -9.989169     -2.873130      5.718968
  H      -9.673952     -2.719740      3.244095
  H      -1.514002     -3.492598      5.707411
  H      -1.544495     -3.410068     10.022163
  H      -3.017857     -5.417408     10.028589
  N      -4.612686     -2.885337      5.452862
  H      -5.446018     -2.397091      5.108031
  H      -3.891022     -2.167246      5.604534
  H      -4.863244     -3.251561      6.380205
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.430307461886
  N      -2.624454     -3.793950      2.694794
  C      -2.087803     -4.687095      1.652934
  C      -2.150346     -6.120421      2.148314
  N      -3.441966     -6.353332      2.863707
  C      -4.565575     -6.640845      1.920093
  C      -5.879971     -6.469761      2.661823
  N      -5.772669     -5.259887      3.487283
  Mo     -3.989230     -4.520181      3.981813
  N      -3.053791     -5.561303      5.386815
  C      -2.546025     -6.911098      5.082055
  C      -3.301703     -7.442502      3.881670
  H      -2.683469     -7.604676      5.923261
  H      -1.458618     -6.852746      4.891652
  H      -4.310031     -7.734096      4.199268
  H      -2.805932     -8.318160      3.432762
  H      -6.700248     -6.393700      1.934943
  H      -6.101368     -7.342581      3.302993
  H      -4.501653     -5.906937      1.105120
  H      -4.456068     -7.652442      1.495970
  H      -1.046171     -4.433333      1.401313
  H      -2.675727     -4.553266      0.727014
  H      -1.342170     -6.289630      2.871382
  H      -2.036321     -6.846157      1.327256
  C      -2.122052     -2.493426      2.739805
  C      -0.733636     -2.296463      2.871762
  C      -0.183189     -1.020140      2.947026
  C       1.281973     -0.828665      3.121297
  O       1.856509      0.229794      2.963782
  C       2.094934     -2.060042      3.594283
  O       1.755041     -2.772280      4.496605
  Cl      3.611220     -2.270264      2.707227
  C      -1.005106      0.120122      2.852826
  C      -2.369598     -0.043995      2.707145
  C      -2.946985     -1.331611      2.659680
  C      -4.388018     -1.480196      2.492780
  O      -5.075906     -2.455997      2.721481
  F      -5.000148     -0.366776      2.017135
  C      -6.942188     -4.650926      3.979847
  C      -7.148548     -4.717964      5.370172
  C      -8.208523     -4.056336      5.995920
  C      -8.370468     -4.070222      7.471997
  O      -9.370685     -3.704507      8.059236
  C      -7.108471     -4.384197      8.316126
  O      -6.023584     -3.911552      8.103693
  Cl     -7.375346     -5.640418      9.522714
  C      -9.148343     -3.358661      5.217785
  C      -8.965283     -3.281503      3.846680
  C      -7.866601     -3.890897      3.206191
  C      -7.749201     -3.568657      1.762721
  O      -8.416523     -2.788622      1.148425
  F      -6.762222     -4.262032      1.104728
  C      -2.699751     -5.022202      6.642385
  C      -1.880185     -3.883871      6.676252
  C      -1.507310     -3.288079      7.886648
  C      -0.688174     -2.047897      7.934000
  O      -0.017392     -1.707110      8.885677
  C      -0.769573     -1.115481      6.688349
  O      -1.754660     -0.977355      6.014089
  Cl      0.716222     -0.215417      6.404872
  C      -1.889561     -3.871734      9.103701
  C      -2.695934     -4.999333      9.093681
  C      -3.142641     -5.563253      7.884490
  C      -4.193430     -6.599577      7.939137
  O      -4.935687     -6.973238      7.069622
  F      -4.220380     -7.235739      9.152752
  H      -0.097855     -3.177805      2.956948
  H      -0.555616      1.111008      2.909150
  H      -3.020166      0.827448      2.641699
  H      -6.442729     -5.320370      5.944231
  H      -9.988350     -2.862228      5.703832
  H      -9.658559     -2.708314      3.230558
  H      -1.517462     -3.487153      5.726109
  H      -1.571563     -3.415442     10.041185
  H      -3.039691     -5.427678     10.033865
  N      -4.618347     -2.886097      5.458946
  H      -5.447890     -2.395497      5.108624
  H      -3.896781     -2.170283      5.620426
  H      -4.876948     -3.255097      6.382984
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.430337839499
  N      -2.624149     -3.790083      2.697490
  C      -2.089932     -4.682087      1.653357
  C      -2.147540     -6.115686      2.147986
  N      -3.437209     -6.352812      2.865797
  C      -4.561350     -6.644312      1.924006
  C      -5.875321     -6.474980      2.667227
  N      -5.769197     -5.264446      3.491843
  Mo     -3.988092     -4.521606      3.984552
  N      -3.047693     -5.559434      5.387959
  C      -2.536265     -6.907861      5.083226
  C      -3.291296     -7.441776      3.883345
  H      -2.671177     -7.601808      5.924617
  H      -1.448984     -6.847219      4.892602
  H      -4.298083     -7.737726      4.201969
  H      -2.792641     -8.315253      3.433316
  H      -6.696587     -6.400770      1.941183
  H      -6.094736     -7.347720      3.309190
  H      -4.500289     -5.911362      1.107940
  H      -4.449865     -7.656149      1.500973
  H      -1.049804     -4.426972      1.397004
  H      -2.681625     -4.548849      0.729706
  H      -1.337267     -6.283068      2.869184
  H      -2.033219     -6.840735      1.326340
  C      -2.119917     -2.491071      2.743882
  C      -0.729956     -2.295263      2.864296
  C      -0.177781     -1.019816      2.938591
  C       1.289728     -0.828647      3.093117
  O       1.858639      0.235265      2.951663
  C       2.115276     -2.065958      3.526391
  O       1.800640     -2.792310      4.426403
  Cl      3.609912     -2.258521      2.597929
  C      -0.999638      0.121866      2.858943
  C      -2.365372     -0.040609      2.724127
  C      -2.944065     -1.327664      2.674321
  C      -4.385606     -1.474086      2.511252
  O      -5.073375     -2.451689      2.733514
  F      -4.999322     -0.356759      2.046623
  C      -6.939049     -4.654120      3.982361
  C      -7.149710     -4.723427      5.372292
  C      -8.211240     -4.061775      5.995771
  C      -8.377037     -4.078091      7.471372
  O      -9.377465     -3.709665      8.056635
  C      -7.115289     -4.384978      8.319311
  O      -6.032809     -3.906175      8.108550
  Cl     -7.379123     -5.635535      9.532439
  C      -9.147518     -3.361459      5.215891
  C      -8.959998     -3.281932      3.845315
  C      -7.860191     -3.891587      3.207150
  C      -7.738782     -3.568375      1.764145
  O      -8.404932     -2.788471      1.148387
  F      -6.750713     -4.262215      1.108154
  C      -2.702831     -5.021680      6.646771
  C      -1.885629     -3.881952      6.687542
  C      -1.526589     -3.283506      7.900927
  C      -0.712627     -2.040283      7.952441
  O      -0.073755     -1.679682      8.919125
  C      -0.756902     -1.128651      6.691471
  O      -1.731196     -0.981066      6.003440
  Cl      0.751992     -0.267223      6.411759
  C      -1.920431     -3.865714      9.114818
  C      -2.722955     -4.996072      9.098075
  C      -3.156325     -5.562279      7.885216
  C      -4.207000     -6.599506      7.931235
  O      -4.949750     -6.965572      7.058848
  F      -4.236072     -7.242731      9.141177
  H      -0.093737     -3.177063      2.940490
  H      -0.548434      1.111987      2.915166
  H      -3.016031      0.831401      2.667461
  H      -6.446498     -5.327764      5.947432
  H      -9.988408     -2.864665      5.700155
  H      -9.650627     -2.706753      3.228012
  H      -1.517050     -3.484301      5.739885
  H      -1.613938     -3.406247     10.054637
  H      -3.075719     -5.423845     10.035260
  N      -4.621292     -2.889291      5.464474
  H      -5.449357     -2.397623      5.112319
  H      -3.900662     -2.174388      5.633853
  H      -4.883830     -3.262081      6.385893
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.430386502173
  N      -2.620898     -3.785699      2.701902
  C      -2.088948     -4.677865      1.656614
  C      -2.145566     -6.111764      2.150078
  N      -3.434951     -6.350570      2.868139
  C      -4.558585     -6.644411      1.926701
  C      -5.872686     -6.475442      2.670130
  N      -5.766269     -5.265201      3.495200
  Mo     -3.987907     -4.519586      3.987347
  N      -3.046806     -5.556078      5.390738
  C      -2.533234     -6.903885      5.086273
  C      -3.286747     -7.439331      3.885833
  H      -2.667620     -7.598102      5.927626
  H      -1.445825     -6.842069      4.896725
  H      -4.292907     -7.738146      4.203855
  H      -2.785750     -8.311454      3.435747
  H      -6.694163     -6.401044      1.944241
  H      -6.092384     -7.348204      3.311951
  H      -4.498724     -5.912273      1.109783
  H      -4.445888     -7.656445      1.504500
  H      -1.049195     -4.423603      1.397867
  H      -2.682040     -4.543717      0.733939
  H      -1.334745     -6.279295      2.870663
  H      -2.031170     -6.836059      1.327772
  C      -2.114169     -2.488291      2.748274
  C      -0.723001     -2.293796      2.859689
  C      -0.169145     -1.018992      2.931367
  C       1.300132     -0.827201      3.069946
  O       1.864587      0.240165      2.936500
  C       2.136806     -2.068861      3.468270
  O       1.844068     -2.808360      4.364767
  Cl      3.611792     -2.244025      2.504835
  C      -0.990457      0.123954      2.861598
  C      -2.357130     -0.036868      2.735513
  C      -2.937216     -1.323344      2.685024
  C      -4.379130     -1.467543      2.524564
  O      -5.067522     -2.446306      2.740909
  F      -4.993663     -0.346681      2.069252
  C      -6.936990     -4.655327      3.985190
  C      -7.150880     -4.727187      5.374355
  C      -8.215584     -4.068685      5.996107
  C      -8.383493     -4.087869      7.471141
  O      -9.386605     -3.725489      8.055967
  C      -7.122365     -4.389529      8.322254
  O      -6.043287     -3.901470      8.114790
  Cl     -7.379776     -5.641735      9.534372
  C      -9.150814     -3.368471      5.215246
  C      -8.960147     -3.286671      3.845098
  C      -7.858015     -3.893765      3.208717
  C      -7.736494     -3.572412      1.765191
  O      -8.408754     -2.800287      1.146262
  F      -6.739558     -4.257226      1.113186
  C      -2.709537     -5.019669      6.652312
  C      -1.895260     -3.878182      6.698392
  C      -1.545489     -3.278211      7.913811
  C      -0.734063     -2.033666      7.966850
  O      -0.120796     -1.656226      8.944167
  C      -0.745198     -1.140927      6.693637
  O      -1.712712     -0.975078      5.999951
  Cl      0.789321     -0.328546      6.407990
  C      -1.946071     -3.860591      9.125347
  C      -2.744422     -4.993909      9.103431
  C      -3.168011     -5.561755      7.887993
  C      -4.214260     -6.603884      7.927372
  O      -4.958184     -6.963846      7.053828
  F      -4.242322     -7.252937      9.134210
  H      -0.086523     -3.175807      2.930404
  H      -0.537379      1.113268      2.916532
  H      -3.007690      0.835573      2.684617
  H      -6.449001     -5.332104      5.950474
  H      -9.993571     -2.873554      5.698238
  H      -9.650493     -2.712234      3.226774
  H      -1.523830     -3.479331      5.752469
  H      -1.647104     -3.399630     10.066878
  H      -3.101564     -5.423213     10.038336
  N      -4.623928     -2.887039      5.465441
  H      -5.450652     -2.394990      5.110768
  H      -3.904217     -2.172434      5.639811
  H      -4.889891     -3.260891      6.385475
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.430444603269
  N      -2.615587     -3.778991      2.709789
  C      -2.085184     -4.672548      1.664524
  C      -2.140028     -6.106260      2.158140
  N      -3.430124     -6.346926      2.874401
  C      -4.551577     -6.644105      1.931666
  C      -5.867038     -6.475305      2.673126
  N      -5.761109     -5.264968      3.498255
  Mo     -3.987534     -4.515721      3.992548
  N      -3.047861     -5.550389      5.397662
  C      -2.530814     -6.897228      5.094546
  C      -3.280913     -7.435027      3.892794
  H      -2.665328     -7.591477      5.935946
  H      -1.443133     -6.833340      4.907434
  H      -4.286802     -7.736954      4.208757
  H      -2.776453     -8.305704      3.443795
  H      -6.687713     -6.400538      1.946318
  H      -6.088046     -7.347709      3.314939
  H      -4.491867     -5.913524      1.113337
  H      -4.436719     -7.656671      1.511413
  H      -1.046057     -4.418758      1.403056
  H      -2.679861     -4.538943      0.742781
  H      -1.329699     -6.272613      2.879589
  H      -2.023723     -6.830379      1.335951
  C      -2.106449     -2.483106      2.754269
  C      -0.713755     -2.290044      2.850456
  C      -0.157592     -1.015963      2.915913
  C       1.314018     -0.823476      3.028236
  O       1.871560      0.250038      2.915426
  C       2.165573     -2.071797      3.368210
  O       1.910372     -2.829297      4.260932
  Cl      3.603133     -2.222435      2.344832
  C      -0.978419      0.128276      2.859983
  C      -2.346315     -0.030714      2.748038
  C      -2.928365     -1.316544      2.698875
  C      -4.370670     -1.457834      2.542239
  O      -5.059966     -2.437983      2.750398
  F      -4.986136     -0.331882      2.100329
  C      -6.933540     -4.656560      3.987562
  C      -7.151891     -4.732922      5.375505
  C      -8.220867     -4.079015      5.995104
  C      -8.392216     -4.102993      7.469215
  O      -9.397523     -3.744519      8.053207
  C      -7.132346     -4.400108      8.323266
  O      -6.057475     -3.899966      8.121800
  Cl     -7.383662     -5.653355      9.534540
  C      -9.154267     -3.377866      5.213335
  C      -8.959004     -3.291815      3.844034
  C      -7.853768     -3.895221      3.209859
  C      -7.730317     -3.573256      1.766513
  O      -8.409586     -2.810052      1.144252
  F      -6.722728     -4.246567      1.119019
  C      -2.722692     -5.015966      6.663284
  C      -1.914057     -3.871035      6.718087
  C      -1.577556     -3.270565      7.937063
  C      -0.772022     -2.022909      7.994370
  O      -0.195934     -1.621971      8.985589
  C      -0.726998     -1.161307      6.703508
  O      -1.681843     -0.958639      6.001782
  Cl      0.850812     -0.440372      6.409241
  C      -1.985401     -3.856243      9.144573
  C      -2.775672     -4.995040      9.114155
  C      -3.185831     -5.563440      7.894403
  C      -4.223403     -6.614637      7.923913
  O      -4.968970     -6.966823      7.048892
  F      -4.245575     -7.275510      9.124190
  H      -0.076798     -3.172151      2.913930
  H      -0.522946      1.116664      2.910966
  H      -2.996714      0.842231      2.704872
  H      -6.451921     -5.339141      5.952689
  H      -9.999492     -2.885667      5.694803
  H      -9.648420     -2.717242      3.224807
  H      -1.539438     -3.468589      5.775005
  H      -1.696995     -3.394551     10.089016
  H      -3.137003     -5.429097     10.045316
  N      -4.628710     -2.882892      5.466760
  H      -5.452202     -2.389266      5.106857
  H      -3.909743     -2.169557      5.648865
  H      -4.901772     -3.257558      6.384465
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.430500204544
  N      -2.609353     -3.772379      2.718098
  C      -2.080159     -4.667682      1.673278
  C      -2.133579     -6.101002      2.167632
  N      -3.424869     -6.343051      2.881286
  C      -4.543762     -6.642846      1.936562
  C      -5.860959     -6.474067      2.675168
  N      -5.755967     -5.263904      3.500873
  Mo     -3.986688     -4.511378      3.997729
  N      -3.049898     -5.544818      5.405349
  C      -2.529862     -6.890910      5.103843
  C      -3.276168     -7.430570      3.900474
  H      -2.665040     -7.585090      5.945232
  H      -1.441883     -6.825093      4.919368
  H      -4.282233     -7.734629      4.213795
  H      -2.768653     -8.300230      3.452968
  H      -6.680293     -6.398283      1.946902
  H      -6.083853     -7.346318      3.316481
  H      -4.483264     -5.913795      1.116942
  H      -4.426971     -7.655998      1.518308
  H      -1.041683     -4.414190      1.409316
  H      -2.676452     -4.535160      0.752434
  H      -1.324348     -6.266005      2.890641
  H      -2.014901     -6.825212      1.345864
  C      -2.098764     -2.477421      2.760092
  C      -0.704908     -2.285236      2.842076
  C      -0.147057     -1.011628      2.902833
  C       1.326203     -0.818114      2.991768
  O       1.877989      0.260605      2.900918
  C       2.190924     -2.072420      3.267726
  O       1.974887     -2.850058      4.153277
  Cl      3.583225     -2.197808      2.179526
  C      -0.967757      0.133373      2.859923
  C      -2.336529     -0.024391      2.760580
  C      -2.920081     -1.309780      2.712234
  C      -4.362649     -1.448617      2.559019
  O      -5.052596     -2.430148      2.759041
  F      -4.979023     -0.317893      2.130183
  C      -6.930631     -4.657918      3.989392
  C      -7.152947     -4.738677      5.376222
  C      -8.225860     -4.089084      5.993831
  C      -8.400336     -4.116899      7.467168
  O      -9.409526     -3.767350      8.050279
  C      -7.142717     -4.414491      8.323551
  O      -6.070553     -3.905353      8.129477
  Cl     -7.391861     -5.672056      9.529883
  C      -9.157913     -3.387413      5.211201
  C      -8.958630     -3.297558      3.842726
  C      -7.850434     -3.897382      3.210556
  C      -7.725709     -3.575834      1.767122
  O      -8.410644     -2.820339      1.141738
  F      -6.708745     -4.239122      1.124016
  C      -2.735849     -5.012025      6.674350
  C      -1.930737     -3.865143      6.736487
  C      -1.606297     -3.263602      7.958140
  C      -0.803957     -2.014549      8.018552
  O      -0.270966     -1.586493      9.023086
  C      -0.700194     -1.186230      6.712073
  O      -1.637679     -0.946687      5.998435
  Cl      0.917225     -0.558698      6.418415
  C      -2.022810     -3.850258      9.162265
  C      -2.806705     -4.993270      9.124812
  C      -3.204429     -5.563002      7.901470
  C      -4.235590     -6.620798      7.922689
  O      -4.982386     -6.966687      7.046204
  F      -4.253837     -7.290918      9.117577
  H      -0.067386     -3.167275      2.898801
  H      -0.510614      1.121131      2.907797
  H      -2.986848      0.848924      2.724825
  H      -6.454401     -5.345742      5.954326
  H     -10.005483     -2.897865      5.691253
  H      -9.647545     -2.723237      3.222699
  H      -1.551766     -3.461013      5.795812
  H      -1.744233     -3.387384     10.109067
  H      -3.172966     -5.430260     10.052721
  N      -4.633057     -2.877993      5.467790
  H      -5.453155     -2.382378      5.102923
  H      -3.914347     -2.166281      5.656712
  H      -4.913179     -3.252973      6.383333
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.430571713315
  N      -2.600971     -3.766285      2.726459
  C      -2.072647     -4.664305      1.683087
  C      -2.126775     -6.096968      2.178750
  N      -3.420383     -6.338609      2.888154
  C      -4.535865     -6.639797      1.940195
  C      -5.855344     -6.470070      2.674541
  N      -5.750997     -5.260303      3.501224
  Mo     -3.985756     -4.505108      4.002257
  N      -3.055598     -5.539289      5.414025
  C      -2.533446     -6.885001      5.114263
  C      -3.275071     -7.425537      3.908488
  H      -2.670773     -7.579083      5.955386
  H      -1.445019     -6.817688      4.933328
  H      -4.282138     -7.730192      4.217861
  H      -2.765055     -8.294938      3.463374
  H      -6.672490     -6.392134      1.944068
  H      -6.081585     -7.342098      3.314906
  H      -4.472974     -5.912374      1.119342
  H      -4.417662     -7.653674      1.524146
  H      -1.034314     -4.411937      1.417935
  H      -2.669541     -4.532796      0.762521
  H      -1.319821     -6.261310      2.904446
  H      -2.005512     -6.821575      1.357726
  C      -2.089809     -2.471522      2.763890
  C      -0.695172     -2.279484      2.833234
  C      -0.136444     -1.005875      2.888862
  C       1.337740     -0.810559      2.959400
  O       1.884178      0.272985      2.895969
  C       2.212787     -2.068761      3.174804
  O       2.032354     -2.866167      4.050610
  Cl      3.563668     -2.165283      2.032412
  C      -0.957511      0.139200      2.855604
  C      -2.326765     -0.018174      2.766598
  C      -2.911207     -1.303466      2.720447
  C      -4.353880     -1.440567      2.570051
  O      -5.044402     -2.423202      2.763096
  F      -4.971138     -0.305896      2.152539
  C      -6.928411     -4.658640      3.990165
  C      -7.153079     -4.744148      5.375866
  C      -8.230189     -4.100502      5.992660
  C      -8.406910     -4.132024      7.465383
  O      -9.419049     -3.788920      8.047546
  C      -7.149962     -4.425483      8.322900
  O      -6.081204     -3.907187      8.133225
  Cl     -7.396081     -5.678634      9.533353
  C      -9.162802     -3.399679      5.210165
  C      -8.961246     -3.305932      3.842379
  C      -7.849793     -3.900427      3.211102
  C      -7.725893     -3.578745      1.767496
  O      -8.420059     -2.834114      1.139331
  F      -6.697596     -4.227813      1.128061
  C      -2.750929     -5.008447      6.685981
  C      -1.949819     -3.859275      6.754693
  C      -1.634291     -3.258043      7.978700
  C      -0.835287     -2.007526      8.041515
  O      -0.340593     -1.554522      9.055179
  C      -0.674094     -1.212851      6.722638
  O      -1.592298     -0.930358      5.999745
  Cl      0.980905     -0.691760      6.427346
  C      -2.055778     -3.847401      9.179881
  C      -2.832789     -4.994854      9.136164
  C      -3.220974     -5.564827      7.909678
  C      -4.243396     -6.631138      7.924066
  O      -4.991240     -6.972883      7.046896
  F      -4.257586     -7.307921      9.114802
  H      -0.056761     -3.161034      2.885718
  H      -0.499505      1.126712      2.899950
  H      -2.977170      0.855231      2.735858
  H      -6.454697     -5.351311      5.954166
  H     -10.012896     -2.914039      5.689691
  H      -9.651248     -2.733009      3.222279
  H      -1.568504     -3.452498      5.816105
  H      -1.784572     -3.384707     10.128888
  H      -3.200673     -5.436448     10.061281
  N      -4.636596     -2.870944      5.466247
  H      -5.453139     -2.373084      5.096440
  H      -3.917725     -2.160757      5.659582
  H      -4.923397     -3.244538      6.380397
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.430653668988
  N      -2.589612     -3.761052      2.735977
  C      -2.062129     -4.662582      1.694742
  C      -2.119495     -6.094487      2.191803
  N      -3.416555     -6.334041      2.895353
  C      -4.528029     -6.634822      1.942998
  C      -5.850228     -6.463047      2.671795
  N      -5.746415     -5.254132      3.500230
  Mo     -3.984170     -4.497578      4.006499
  N      -3.064827     -5.534802      5.423965
  C      -2.541531     -6.880558      5.125868
  C      -3.277600     -7.420681      3.916844
  H      -2.682279     -7.574644      5.966324
  H      -1.452530     -6.812199      4.949209
  H      -4.286507     -7.724336      4.220954
  H      -2.765776     -8.290530      3.474736
  H      -6.664294     -6.381652      1.938323
  H      -6.081346     -7.334964      3.310491
  H      -4.460949     -5.908917      1.121180
  H      -4.409313     -7.649511      1.529082
  H      -1.023401     -4.412346      1.429607
  H      -2.658723     -4.531666      0.773935
  H      -1.316047     -6.259227      2.921269
  H      -1.995542     -6.819586      1.371626
  C      -2.078578     -2.465785      2.767090
  C      -0.683401     -2.272972      2.825684
  C      -0.124828     -0.998764      2.876410
  C       1.349697     -0.800350      2.933043
  O       1.890920      0.287300      2.899729
  C       2.234016     -2.060060      3.087492
  O       2.087682     -2.878759      3.949769
  Cl      3.543287     -2.123732      1.895291
  C      -0.947034      0.145612      2.850194
  C      -2.316386     -0.012369      2.769082
  C      -2.900840     -1.297970      2.725625
  C      -4.343375     -1.434094      2.576877
  O      -5.034354     -2.417652      2.763660
  F      -4.961419     -0.296226      2.168907
  C      -6.927151     -4.658418      3.990158
  C      -7.152903     -4.749283      5.374830
  C      -8.234123     -4.112814      5.991887
  C      -8.411904     -4.148328      7.464216
  O      -9.428578     -3.818170      8.046101
  C      -7.154792     -4.439118      8.321063
  O      -6.089224     -3.912549      8.135290
  Cl     -7.398636     -5.687553      9.535813
  C      -9.169011     -3.413988      5.210404
  C      -8.966592     -3.316007      3.843145
  C      -7.851632     -3.903657      3.211679
  C      -7.730392     -3.581560      1.767789
  O      -8.435986     -2.849732      1.137352
  F      -6.689914     -4.213625      1.131234
  C      -2.766567     -5.006182      6.698082
  C      -1.967693     -3.855959      6.771279
  C      -1.657519     -3.255080      7.996575
  C      -0.861055     -2.003495      8.059365
  O      -0.401644     -1.525417      9.078516
  C      -0.650795     -1.240604      6.731093
  O      -1.550322     -0.912597      6.004289
  Cl      1.034578     -0.829105      6.429278
  C      -2.082291     -3.846024      9.195965
  C      -2.854938     -4.996230      9.148069
  C      -3.237301     -5.566295      7.919475
  C      -4.254351     -6.637738      7.929393
  O      -5.002574     -6.976723      7.051421
  F      -4.267974     -7.317424      9.117974
  H      -0.043599     -3.153548      2.876013
  H      -0.489178      1.133345      2.891252
  H      -2.967157      0.860828      2.741336
  H      -6.453307     -5.355686      5.952575
  H     -10.021743     -2.933324      5.690219
  H      -9.659038     -2.745356      3.223679
  H      -1.584787     -3.447893      5.833932
  H      -1.815973     -3.383629     10.146486
  H      -3.223710     -5.441004     10.071323
  N      -4.638679     -2.861910      5.463152
  H      -5.451697     -2.361521      5.088871
  H      -3.919138     -2.153156      5.658576
  H      -4.931469     -3.232620      6.376702
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.430740695647
  N      -2.574482     -3.757040      2.748222
  C      -2.047009     -4.662692      1.710225
  C      -2.111897     -6.093751      2.208218
  N      -3.414439     -6.328464      2.902564
  C      -4.520328     -6.625149      1.943026
  C      -5.846322     -6.449869      2.663417
  N      -5.742965     -5.243219      3.495583
  Mo     -3.982493     -4.487704      4.010964
  N      -3.081297     -5.532683      5.436264
  C      -2.558548     -6.879034      5.139033
  C      -3.287271     -7.415794      3.924662
  H      -2.705576     -7.573838      5.977637
  H      -1.468627     -6.810593      4.968609
  H      -4.299546     -7.715852      4.220725
  H      -2.774788     -8.287137      3.486334
  H      -6.655394     -6.362172      1.925226
  H      -6.085384     -7.322212      3.298514
  H      -4.445569     -5.899931      1.121329
  H      -4.402387     -7.640450      1.530362
  H      -1.006770     -4.416092      1.448148
  H      -2.640987     -4.531211      0.787855
  H      -1.314223     -6.260942      2.943386
  H      -1.984833     -6.819186      1.388831
  C      -2.064999     -2.460289      2.770045
  C      -0.669647     -2.265618      2.821343
  C      -0.112452     -0.990097      2.865103
  C       1.361817     -0.786875      2.914306
  O       1.897541      0.304147      2.910046
  C       2.254509     -2.044770      3.016559
  O       2.140467     -2.880005      3.867661
  Cl      3.523501     -2.079533      1.780708
  C      -0.936843      0.152550      2.839431
  C      -2.305904     -0.007391      2.762754
  C      -2.889247     -1.293860      2.724681
  C      -4.331379     -1.430338      2.575845
  O      -5.022687     -2.414426      2.758531
  F      -4.950043     -0.290902      2.172947
  C      -6.927807     -4.656631      3.988069
  C      -7.152739     -4.753453      5.371739
  C      -8.237777     -4.125494      5.990695
  C      -8.415137     -4.164566      7.463012
  O      -9.435398     -3.846054      8.044876
  C      -7.155684     -4.448982      8.317121
  O      -6.092355     -3.918457      8.128921
  Cl     -7.398529     -5.681568      9.547168
  C      -9.177062     -3.429943      5.211520
  C      -8.976267     -3.328038      3.844489
  C      -7.857870     -3.907361      3.211342
  C      -7.742176     -3.585555      1.766789
  O      -8.460464     -2.867259      1.135111
  F      -6.688942     -4.197790      1.132184
  C      -2.783851     -5.006610      6.711266
  C      -1.988109     -3.854446      6.786050
  C      -1.676782     -3.255314      8.011593
  C      -0.884860     -2.001226      8.071998
  O      -0.450700     -1.502082      9.092333
  C      -0.637424     -1.266043      6.736413
  O      -1.519760     -0.893743      6.010623
  Cl      1.069611     -0.962362      6.420667
  C      -2.097156     -3.850050      9.210821
  C      -2.864844     -5.003440      9.161566
  C      -3.247812     -5.572544      7.932322
  C      -4.257190     -6.650913      7.941698
  O      -5.004786     -6.991836      7.063958
  F      -4.271544     -7.327483      9.131464
  H      -0.027898     -3.144614      2.874007
  H      -0.480438      1.141146      2.875745
  H      -2.957334      0.865195      2.733228
  H      -6.450317     -5.358240      5.947905
  H     -10.032298     -2.955387      5.692871
  H      -9.673098     -2.761121      3.226554
  H      -1.608321     -3.443902      5.848582
  H      -1.830519     -3.389505     10.162123
  H      -3.228281     -5.453216     10.084479
  N      -4.639433     -2.851602      5.459241
  H      -5.448485     -2.347571      5.080925
  H      -3.918479     -2.144282      5.653940
  H      -4.937853     -3.217566      6.373014
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668068-U8TB/orca E -7997.430805984338
  N      -2.560956     -3.754215      2.760804
  C      -2.033062     -4.663148      1.725621
  C      -2.103221     -6.093202      2.224822
  N      -3.410238     -6.324809      2.911027
  C      -4.511234     -6.617835      1.945186
  C      -5.840478     -6.439954      2.658100
  N      -5.739235     -5.234369      3.492141
  Mo     -3.979384     -4.481241      4.016007
  N      -3.094426     -5.532520      5.448147
  C      -2.571262     -6.878975      5.152022
  C      -3.292836     -7.412978      3.932867
  H      -2.723485     -7.574466      5.988942
  H      -1.480498     -6.810106      4.987415
  H      -4.307882     -7.710529      4.221712
  H      -2.779300     -8.285172      3.497524
  H      -6.644995     -6.348530      1.915530
  H      -6.085513     -7.312423      3.290723
  H      -4.429679     -5.892901      1.123951
  H      -4.393796     -7.633552      1.533357
  H      -0.991895     -4.419085      1.465472
  H      -2.625382     -4.532033      0.802165
  H      -1.310507     -6.261245      2.965129
  H      -1.972421     -6.819220      1.406529
  C      -2.053816     -2.455983      2.773559
  C      -0.658310     -2.258746      2.815835
  C      -0.102864     -0.982041      2.852266
  C       1.370985     -0.774709      2.891812
  O       1.902731      0.318177      2.920326
  C       2.270654     -2.029182      2.938171
  O       2.195023     -2.878404      3.779461
  Cl      3.488769     -2.037505      1.651012
  C      -0.929584      0.158891      2.829175
  C      -2.298388     -0.003544      2.758670
  C      -2.880158     -1.291113      2.726339
  C      -4.321717     -1.428692      2.576906
  O      -5.012728     -2.413646      2.755783
  F      -4.941378     -0.288467      2.177555
  C      -6.927388     -4.654741      3.985142
  C      -7.152912     -4.757694      5.368194
  C      -8.240163     -4.135297      5.988493
  C      -8.418405     -4.178569      7.460835
  O      -9.442645     -3.873610      8.042324
  C      -7.156734     -4.460025      8.312374
  O      -6.094400     -3.928061      8.122737
  Cl     -7.401699     -5.679535      9.554876
  C      -9.181753     -3.440804      5.210995
  C      -8.980873     -3.333994      3.844388
  C      -7.859694     -3.906833      3.210074
  C      -7.744792     -3.579855      1.766520
  O      -8.469053     -2.866622      1.135933
  F      -6.686610     -4.182320      1.131088
  C      -2.798175     -5.009059      6.723892
  C      -2.004582     -3.855733      6.800413
  C      -1.694204     -3.257451      8.026303
  C      -0.907795     -2.000184      8.084943
  O      -0.503032     -1.478531      9.106330
  C      -0.628607     -1.289068      6.744345
  O      -1.493260     -0.873684      6.021315
  Cl      1.092334     -1.086355      6.416705
  C      -2.112955     -3.854373      9.225074
  C      -2.877073     -5.010095      9.174350
  C      -3.259663     -5.578482      7.944298
  C      -4.266216     -6.659382      7.952586
  O      -5.012701     -7.001167      7.073958
  F      -4.282525     -7.334746      9.142638
  H      -0.014432     -3.136120      2.869404
  H      -0.475032      1.148514      2.860706
  H      -2.950703      0.868307      2.728330
  H      -6.448410     -5.361686      5.942735
  H     -10.038788     -2.970670      5.693445
  H      -9.679653     -2.767803      3.228012
  H      -1.626196     -3.443459      5.862972
  H      -1.847532     -3.394470     10.177014
  H      -3.238189     -5.462742     10.096737
  N      -4.639735     -2.844605      5.459478
  H      -5.444358     -2.336345      5.077066
  H      -3.917011     -2.139783      5.656012
  H      -4.944588     -3.207717      6.372412
