77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8050.746072569891
  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
  N      -5.775582     -3.144767      6.591333
  H      -6.660977     -3.636157      6.756521
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8050.829605744237
  N      -2.649341     -3.909989      2.750730
  C      -2.191368     -4.663405      1.597191
  C      -2.281222     -6.128975      1.987239
  N      -3.533138     -6.315772      2.760372
  C      -4.635621     -6.672525      1.839265
  C      -5.935009     -6.502490      2.615412
  N      -5.699041     -5.362334      3.467523
  Mo     -4.092731     -4.448039      3.945451
  N      -3.071593     -5.504247      5.166648
  C      -2.560683     -6.852818      4.921192
  C      -3.336493     -7.412137      3.739572
  H      -2.694959     -7.498937      5.795131
  H      -1.477862     -6.782583      4.728608
  H      -4.307523     -7.762564      4.101873
  H      -2.807745     -8.249475      3.269186
  H      -6.780024     -6.350996      1.935481
  H      -6.175157     -7.379788      3.236447
  H      -4.627561     -5.971386      0.997917
  H      -4.512162     -7.696293      1.467330
  H      -1.165535     -4.396432      1.319818
  H      -2.843477     -4.430138      0.739372
  H      -1.424603     -6.383564      2.618518
  H      -2.273973     -6.779302      1.105666
  C      -2.162201     -2.612491      2.861530
  C      -0.802514     -2.398001      3.046805
  C      -0.284642     -1.107136      3.102531
  C       1.122638     -0.859271      3.480184
  O       1.771362      0.104921      3.108901
  C       1.683936     -1.858770      4.475199
  O       1.034680     -2.682994      5.080260
  Cl      3.394011     -1.658117      4.753221
  C      -1.123102     -0.005706      2.833462
  C      -2.471886     -0.190497      2.635617
  C      -3.030350     -1.486282      2.701264
  C      -4.424746     -1.742828      2.644294
  O      -4.971839     -2.825159      2.931566
  F      -5.251899     -0.713587      2.380004
  C      -6.754462     -4.613779      3.974305
  C      -6.860025     -4.564277      5.371571
  C      -7.871819     -3.821688      6.018554
  C      -7.981968     -3.716211      7.513633
  O      -9.042917     -3.460511      8.081350
  C      -6.694853     -3.833491      8.321742
  O      -5.518720     -3.781998      7.857675
  Cl     -6.955705     -3.967200     10.025698
  C      -8.837128     -3.177873      5.225006
  C      -8.744831     -3.214892      3.849887
  C      -7.697788     -3.890022      3.191580
  C      -7.634374     -3.707029      1.742345
  O      -8.439120     -3.208884      1.017260
  F      -6.448612     -4.147426      1.181450
  C      -2.600430     -4.977234      6.392527
  C      -1.655233     -3.951320      6.387300
  C      -1.205816     -3.388789      7.589402
  C      -0.395251     -2.144996      7.622259
  O       0.488896     -1.914040      8.426335
  C      -0.885902     -1.084108      6.656932
  O      -1.858438     -1.158916      5.941291
  Cl      0.035656      0.401583      6.745619
  C      -1.604819     -3.944308      8.809104
  C      -2.529988     -4.966976      8.830617
  C      -3.074222     -5.464532      7.640155
  C      -4.208479     -6.382962      7.670024
  O      -4.863958     -6.795207      6.753763
  F      -4.553547     -6.761813      8.931268
  H      -0.144435     -3.251710      3.143200
  H      -0.687515      0.984468      2.819548
  H      -3.126179      0.653582      2.461811
  H      -6.221079     -5.227286      5.946045
  H      -9.639495     -2.644264      5.716704
  H      -9.473008     -2.696538      3.239097
  H      -1.244265     -3.597520      5.448122
  H      -1.209254     -3.535543      9.729450
  H      -2.870434     -5.370031      9.775121
  N      -5.113879     -3.615649      5.597003
  N      -5.698594     -3.084506      6.569946
  H      -6.587093     -3.551746      6.731937
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8050.887373161454
  N      -2.643097     -3.900689      2.745875
  C      -2.180637     -4.663833      1.595468
  C      -2.276902     -6.130402      1.984750
  N      -3.537928     -6.321646      2.752261
  C      -4.638365     -6.679218      1.825757
  C      -5.938728     -6.510875      2.596595
  N      -5.716291     -5.367095      3.451782
  Mo     -4.102620     -4.448398      3.937604
  N      -3.079745     -5.515229      5.176977
  C      -2.577167     -6.866848      4.921257
  C      -3.347541     -7.420148      3.735634
  H      -2.716874     -7.515799      5.793998
  H      -1.492111     -6.802841      4.728751
  H      -4.322893     -7.768382      4.090733
  H      -2.817089     -8.259158      3.265614
  H      -6.781771     -6.360353      1.912478
  H      -6.178996     -7.389888      3.217282
  H      -4.627169     -5.977890      0.983083
  H      -4.510689     -7.704669      1.453989
  H      -1.151232     -4.397708      1.323210
  H      -2.827929     -4.432753      0.731751
  H      -1.424411     -6.386055      2.622907
  H      -2.265249     -6.782784      1.102199
  C      -2.162326     -2.595037      2.864903
  C      -0.802670     -2.368966      3.072266
  C      -0.293952     -1.070947      3.136543
  C       1.104984     -0.805828      3.541284
  O       1.748961      0.168744      3.170451
  C       1.666316     -1.784231      4.565822
  O       1.018450     -2.607363      5.178473
  Cl      3.375352     -1.549911      4.873302
  C      -1.136471      0.028444      2.849589
  C      -2.481384     -0.165921      2.634202
  C      -3.034194     -1.467012      2.695692
  C      -4.425089     -1.724640      2.628692
  O      -4.975151     -2.808407      2.914575
  F      -5.249322     -0.696680      2.354253
  C      -6.790637     -4.630573      3.947818
  C      -6.899796     -4.582207      5.346033
  C      -7.923653     -3.852167      6.004878
  C      -8.025070     -3.733331      7.520763
  O      -9.099586     -3.486949      8.083244
  C      -6.731362     -3.794695      8.354386
  O      -5.510233     -3.717094      7.890948
  Cl     -6.985376     -3.890698     10.057678
  C      -8.900432     -3.223214      5.207395
  C      -8.805127     -3.260767      3.830552
  C      -7.743767     -3.921979      3.165626
  C      -7.694875     -3.734066      1.714413
  O      -8.521354     -3.244144      0.997957
  F      -6.508774     -4.159125      1.131768
  C      -2.600240     -4.996495      6.406670
  C      -1.629687     -3.993187      6.382227
  C      -1.146214     -3.431261      7.572982
  C      -0.289757     -2.217041      7.578786
  O       0.614784     -2.014768      8.373599
  C      -0.737537     -1.143240      6.596128
  O      -1.713451     -1.188251      5.889230
  Cl      0.268067      0.298828      6.646724
  C      -1.546772     -3.963069      8.805167
  C      -2.499689     -4.964027      8.847933
  C      -3.072509     -5.465491      7.667774
  C      -4.227240     -6.363237      7.740971
  O      -4.920078     -6.787529      6.851462
  F      -4.542855     -6.709458      9.025108
  H      -0.139797     -3.220735      3.181114
  H      -0.706417      1.024858      2.842237
  H      -3.140746      0.676940      2.452615
  H      -6.257405     -5.237834      5.926543
  H      -9.712089     -2.696812      5.699259
  H      -9.543022     -2.751296      3.218406
  H      -1.218169     -3.660483      5.432955
  H      -1.126554     -3.555572      9.719464
  H      -2.838325     -5.349728      9.803742
  N      -5.104068     -3.596723      5.557162
  N      -5.665063     -3.019629      6.515070
  H      -6.565655     -3.459087      6.670624
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8050.933331705170
  N      -2.629729     -3.893846      2.727723
  C      -2.176199     -4.666259      1.575710
  C      -2.276065     -6.131119      1.966357
  N      -3.537496     -6.323195      2.738500
  C      -4.643148     -6.681152      1.815341
  C      -5.939689     -6.513333      2.589951
  N      -5.724213     -5.365537      3.446483
  Mo     -4.097268     -4.443448      3.929635
  N      -3.067646     -5.519218      5.181793
  C      -2.571278     -6.871701      4.913538
  C      -3.344595     -7.420528      3.727420
  H      -2.713167     -7.524377      5.785064
  H      -1.485097     -6.812544      4.718125
  H      -4.321594     -7.765794      4.082730
  H      -2.816283     -8.261482      3.255019
  H      -6.784609     -6.363661      1.906767
  H      -6.176453     -7.393842      3.211678
  H      -4.633593     -5.980194      0.971295
  H      -4.515024     -7.708218      1.443379
  H      -1.145004     -4.404508      1.300525
  H      -2.824539     -4.435686      0.711048
  H      -1.422805     -6.387922      2.604508
  H      -2.268346     -6.786754      1.084209
  C      -2.145110     -2.589166      2.850465
  C      -0.782625     -2.376100      3.051069
  C      -0.259410     -1.084189      3.122442
  C       1.147061     -0.846483      3.514680
  O       1.802985      0.127949      3.153620
  C       1.708103     -1.861328      4.509531
  O       1.055585     -2.695258      5.105086
  Cl      3.432411     -1.664802      4.799002
  C      -1.095992      0.027699      2.853925
  C      -2.445294     -0.154976      2.644846
  C      -3.010870     -1.453535      2.694534
  C      -4.404606     -1.699703      2.630887
  O      -4.964800     -2.782169      2.910859
  F      -5.220214     -0.660700      2.365469
  C      -6.812419     -4.636995      3.939775
  C      -6.910454     -4.590524      5.336428
  C      -7.927649     -3.873447      6.011769
  C      -7.995505     -3.748741      7.537787
  O      -9.068039     -3.507669      8.107658
  C      -6.694996     -3.772158      8.374102
  O      -5.455207     -3.677666      7.915382
  Cl     -6.932829     -3.832452     10.076581
  C      -8.923992     -3.252848      5.224485
  C      -8.842881     -3.291166      3.846548
  C      -7.777732     -3.942335      3.165524
  C      -7.751292     -3.753897      1.714229
  O      -8.597318     -3.271667      1.010353
  F      -6.569806     -4.170675      1.109287
  C      -2.595292     -4.994502      6.415512
  C      -1.646708     -3.966232      6.404456
  C      -1.189992     -3.397360      7.604847
  C      -0.369264     -2.157719      7.636198
  O       0.517269     -1.947259      8.450268
  C      -0.831249     -1.067447      6.666064
  O      -1.792864     -1.121146      5.946404
  Cl      0.144170      0.402853      6.769213
  C      -1.587063     -3.947644      8.831131
  C      -2.515880     -4.974026      8.859196
  C      -3.067727     -5.482170      7.670252
  C      -4.201774     -6.410558      7.736622
  O      -4.881595     -6.855765      6.845578
  F      -4.509365     -6.767163      9.024364
  H      -0.127217     -3.237750      3.148869
  H      -0.656958      1.022921      2.853227
  H      -3.099810      0.697230      2.475510
  H      -6.260344     -5.239386      5.917578
  H      -9.735855     -2.731135      5.726454
  H      -9.594153     -2.788019      3.241577
  H      -1.234227     -3.611828      5.460341
  H      -1.186047     -3.533014      9.753864
  H      -2.854439     -5.373968      9.811374
  N      -5.058334     -3.568638      5.516901
  N      -5.597041     -2.957622      6.452203
  H      -6.513962     -3.369086      6.606293
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8050.971797959745
  N      -2.620952     -3.885488      2.720435
  C      -2.170507     -4.665702      1.570186
  C      -2.275955     -6.129916      1.959978
  N      -3.540479     -6.325786      2.730110
  C      -4.647800     -6.684417      1.807794
  C      -5.942988     -6.518892      2.583562
  N      -5.738662     -5.367590      3.441837
  Mo     -4.100247     -4.440834      3.924561
  N      -3.067802     -5.524568      5.187924
  C      -2.578485     -6.878256      4.910752
  C      -3.350030     -7.422268      3.723061
  H      -2.723294     -7.533667      5.780809
  H      -1.491445     -6.824682      4.713788
  H      -4.330004     -7.764412      4.074273
  H      -2.822536     -8.264792      3.250353
  H      -6.788249     -6.371539      1.899581
  H      -6.176152     -7.401131      3.205363
  H      -4.638038     -5.983917      0.962850
  H      -4.517416     -7.712382      1.435860
  H      -1.136860     -4.407708      1.296970
  H      -2.815593     -4.435822      0.701746
  H      -1.425402     -6.388311      2.602060
  H      -2.267063     -6.787222      1.077818
  C      -2.136708     -2.579638      2.847693
  C      -0.775989     -2.366347      3.059283
  C      -0.250222     -1.074144      3.135924
  C       1.153162     -0.835525      3.538160
  O       1.809881      0.139877      3.180214
  C       1.714276     -1.845406      4.543515
  O       1.064635     -2.677135      5.142259
  Cl      3.441886     -1.638531      4.840966
  C      -1.085206      0.037847      2.861665
  C      -2.434297     -0.145970      2.645214
  C      -3.001515     -1.444252      2.690148
  C      -4.398018     -1.686540      2.623335
  O      -4.963885     -2.765339      2.901292
  F      -5.207565     -0.641302      2.355280
  C      -6.841983     -4.649710      3.930490
  C      -6.932902     -4.603576      5.325997
  C      -7.945260     -3.899704      6.011411
  C      -7.986954     -3.764743      7.541258
  O      -9.056193     -3.528588      8.114789
  C      -6.682826     -3.748133      8.378759
  O      -5.440833     -3.639055      7.934372
  Cl     -6.921196     -3.769027     10.080927
  C      -8.959084     -3.290008      5.232674
  C      -8.888779     -3.330811      3.854738
  C      -7.819998     -3.970040      3.161376
  C      -7.812344     -3.782689      1.711019
  O      -8.673145     -3.310864      1.017302
  F      -6.633643     -4.189656      1.090813
  C      -2.594053     -4.997325      6.420145
  C      -1.641224     -3.972535      6.407994
  C      -1.181942     -3.404919      7.608606
  C      -0.347546     -2.174120      7.643748
  O       0.536542     -1.978986      8.462575
  C      -0.783020     -1.069621      6.667245
  O      -1.736594     -1.107328      5.939816
  Cl      0.231888      0.381595      6.776130
  C      -1.584158     -3.950116      8.835946
  C      -2.518089     -4.972831      8.863733
  C      -3.069531     -5.482042      7.674387
  C      -4.206020     -6.409736      7.745909
  O      -4.887917     -6.860850      6.860883
  F      -4.509136     -6.759993      9.039444
  H      -0.123199     -3.230648      3.161962
  H      -0.646515      1.034698      2.865448
  H      -3.088684      0.707795      2.474775
  H      -6.274175     -5.243096      5.909334
  H      -9.771898     -2.773697      5.741452
  H      -9.651606     -2.835953      3.255223
  H      -1.224356     -3.620784      5.463507
  H      -1.181940     -3.535689      9.759841
  H      -2.860456     -5.369733      9.816939
  N      -5.023658     -3.539856      5.473372
  N      -5.549844     -2.900340      6.377407
  H      -6.484662     -3.281329      6.529055
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.005412107150
  N      -2.608891     -3.877627      2.712241
  C      -2.163414     -4.665216      1.564360
  C      -2.274072     -6.128605      1.953936
  N      -3.540536     -6.327110      2.722595
  C      -4.650733     -6.685340      1.802571
  C      -5.944498     -6.520495      2.580329
  N      -5.750729     -5.366045      3.440072
  Mo     -4.099355     -4.437314      3.919390
  N      -3.065827     -5.528150      5.193405
  C      -2.581988     -6.881984      4.908210
  C      -3.351764     -7.421709      3.719416
  H      -2.730031     -7.540071      5.776449
  H      -1.494172     -6.833778      4.710676
  H      -4.334398     -7.760570      4.066952
  H      -2.825552     -8.266031      3.246923
  H      -6.790314     -6.375339      1.896122
  H      -6.174175     -7.403993      3.202346
  H      -4.640788     -5.985524      0.956665
  H      -4.519459     -7.714088      1.430736
  H      -1.127618     -4.411745      1.292082
  H      -2.805628     -4.436066      0.692711
  H      -1.426080     -6.388756      2.599361
  H      -2.264687     -6.787664      1.072189
  C      -2.123049     -2.572074      2.842096
  C      -0.763510     -2.359746      3.059350
  C      -0.234906     -1.068083      3.140894
  C       1.167181     -0.835073      3.547442
  O       1.828097      0.139424      3.198422
  C       1.724563     -1.855621      4.548830
  O       1.073292     -2.690049      5.138165
  Cl      3.457488     -1.656112      4.849541
  C      -1.067139      0.045610      2.868140
  C      -2.416325     -0.137696      2.647953
  C      -2.985307     -1.435287      2.686275
  C      -4.385285     -1.671821      2.617357
  O      -4.958260     -2.744661      2.891842
  F      -5.185917     -0.618672      2.347664
  C      -6.865059     -4.658317      3.925491
  C      -6.947342     -4.611374      5.320633
  C      -7.952083     -3.917147      6.015164
  C      -7.968863     -3.773408      7.543289
  O      -9.032093     -3.539030      8.122482
  C      -6.661354     -3.730275      8.377805
  O      -5.433439     -3.615296      7.951018
  Cl     -6.909300     -3.719604     10.081663
  C      -8.981618     -3.315970      5.246633
  C      -8.923778     -3.360889      3.868339
  C      -7.855684     -3.991214      3.162287
  C      -7.866390     -3.806206      1.712937
  O      -8.738947     -3.343100      1.028561
  F      -6.690910     -4.206635      1.080713
  C      -2.594025     -5.002347      6.426107
  C      -1.646608     -3.972497      6.415758
  C      -1.191250     -3.404496      7.617092
  C      -0.360025     -2.171806      7.655990
  O       0.520671     -1.978302      8.476603
  C      -0.793689     -1.059824      6.679254
  O      -1.744108     -1.096418      5.950881
  Cl      0.231071      0.390841      6.795350
  C      -1.591227     -3.951685      8.844547
  C      -2.520178     -4.979382      8.870345
  C      -3.067768     -5.490906      7.679632
  C      -4.198615     -6.427674      7.754809
  O      -4.878983     -6.888466      6.875558
  F      -4.493597     -6.777114      9.052906
  H      -0.113442     -3.226853      3.163726
  H      -0.628034      1.043077      2.877280
  H      -3.070026      0.718133      2.480148
  H      -6.279514     -5.241785      5.904394
  H      -9.793144     -2.802925      5.762271
  H      -9.696881     -2.872846      3.274995
  H      -1.229795     -3.615120      5.472169
  H      -1.192042     -3.535172      9.769691
  H      -2.862069     -5.378257      9.823518
  N      -4.983521     -3.508436      5.427913
  N      -5.504885     -2.847231      6.301529
  H      -6.460130     -3.196716      6.454224
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.034560694095
  N      -2.597347     -3.869822      2.705637
  C      -2.156848     -4.663577      1.560335
  C      -2.272452     -6.126555      1.948946
  N      -3.540237     -6.328107      2.715523
  C      -4.653399     -6.685367      1.798536
  C      -5.945743     -6.521852      2.579116
  N      -5.762459     -5.364858      3.440546
  Mo     -4.098459     -4.434962      3.914580
  N      -3.064892     -5.531371      5.197191
  C      -2.585566     -6.885240      4.905621
  C      -3.353457     -7.420860      3.715342
  H      -2.736481     -7.546071      5.771735
  H      -1.497161     -6.841977      4.708016
  H      -4.338642     -7.756574      4.059039
  H      -2.828689     -8.266900      3.243296
  H      -6.792298     -6.379427      1.895021
  H      -6.171212     -7.406913      3.200879
  H      -4.643707     -5.985992      0.952051
  H      -4.521785     -7.714510      1.426335
  H      -1.119049     -4.415013      1.289038
  H      -2.795836     -4.434807      0.685497
  H      -1.427235     -6.388787      2.597579
  H      -2.261964     -6.786522      1.067303
  C      -2.109609     -2.565960      2.836516
  C      -0.751564     -2.353961      3.061032
  C      -0.220876     -1.062786      3.145884
  C       1.179695     -0.832437      3.558362
  O       1.844094      0.140011      3.215712
  C       1.733328     -1.856884      4.562912
  O       1.081298     -2.690070      5.149370
  Cl      3.469391     -1.658152      4.868011
  C      -1.050220      0.051314      2.871381
  C      -2.399475     -0.132156      2.646538
  C      -2.969288     -1.428724      2.679996
  C      -4.373675     -1.660282      2.608452
  O      -4.954068     -2.726248      2.880214
  F      -5.164525     -0.598660      2.335776
  C      -6.885280     -4.667622      3.924150
  C      -6.959216     -4.619304      5.319798
  C      -7.958363     -3.933157      6.022067
  C      -7.955871     -3.782360      7.545460
  O      -9.013321     -3.549606      8.129692
  C      -6.644066     -3.719861      8.377870
  O      -5.441474     -3.602662      7.969483
  Cl     -6.913755     -3.685373     10.086472
  C      -9.001848     -3.340453      5.263254
  C      -8.955312     -3.389853      3.884750
  C      -7.889153     -4.011806      3.167446
  C      -7.916956     -3.829348      1.719018
  O      -8.799492     -3.374312      1.042864
  F      -6.744060     -4.222984      1.077518
  C      -2.594502     -5.005979      6.428871
  C      -1.650072     -3.973167      6.420207
  C      -1.197558     -3.405679      7.622236
  C      -0.364592     -2.174132      7.664513
  O       0.513624     -1.983326      8.486185
  C      -0.792075     -1.056228      6.684853
  O      -1.739421     -1.089458      5.954389
  Cl      0.247718      0.388635      6.803254
  C      -1.597676     -3.952667      8.849784
  C      -2.524261     -4.982524      8.873682
  C      -3.067829     -5.495541      7.681685
  C      -4.195566     -6.437625      7.756902
  O      -4.873107     -6.903781      6.880057
  F      -4.488595     -6.786140      9.057572
  H      -0.104493     -3.223068      3.169258
  H      -0.611348      1.049154      2.884634
  H      -3.052335      0.724821      2.479333
  H      -6.281016     -5.240262      5.902636
  H      -9.812236     -2.830838      5.784436
  H      -9.737643     -2.908618      3.297226
  H      -1.232182     -3.612808      5.477652
  H      -1.201098     -3.534825      9.775735
  H      -2.867435     -5.381547      9.826463
  N      -4.944415     -3.476963      5.383419
  N      -5.466840     -2.797446      6.230464
  H      -6.438926     -3.115982      6.384808
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.058784016599
  N      -2.584924     -3.862952      2.700208
  C      -2.150129     -4.662177      1.557390
  C      -2.270609     -6.125028      1.944464
  N      -3.539151     -6.329249      2.708858
  C      -4.656207     -6.683995      1.795908
  C      -5.947048     -6.521503      2.580038
  N      -5.773182     -5.362770      3.443534
  Mo     -4.095929     -4.433876      3.910194
  N      -3.063936     -5.535256      5.199787
  C      -2.588036     -6.888763      4.902778
  C      -3.354455     -7.420225      3.710922
  H      -2.741591     -7.552742      5.766268
  H      -1.499153     -6.850185      4.705575
  H      -4.341968     -7.752731      4.051067
  H      -2.831662     -8.268154      3.239405
  H      -6.794411     -6.381769      1.896278
  H      -6.168371     -7.408314      3.200991
  H      -4.646785     -5.984625      0.949304
  H      -4.525795     -7.713271      1.422550
  H      -1.110446     -4.419281      1.286499
  H      -2.785857     -4.433404      0.679577
  H      -1.428239     -6.390013      2.595932
  H      -2.258885     -6.785174      1.062572
  C      -2.094507     -2.561533      2.830485
  C      -0.737843     -2.348841      3.062760
  C      -0.206478     -1.057846      3.149834
  C       1.192287     -0.828993      3.568843
  O       1.860354      0.141450      3.233333
  C       1.741168     -1.857790      4.576470
  O       1.087434     -2.690358      5.158731
  Cl      3.479240     -1.660760      4.886323
  C      -1.033166      0.056102      2.873032
  C      -2.382245     -0.128243      2.642942
  C      -2.951631     -1.424003      2.671738
  C      -4.360641     -1.651011      2.596356
  O      -4.949137     -2.709276      2.865724
  F      -5.140422     -0.580327      2.319254
  C      -6.901845     -4.675615      3.926738
  C      -6.968259     -4.624633      5.323601
  C      -7.963978     -3.943578      6.031206
  C      -7.949370     -3.787248      7.547047
  O      -9.001244     -3.555569      8.135717
  C      -6.631412     -3.715021      8.377907
  O      -5.458193     -3.599876      7.984365
  Cl     -6.929873     -3.666455     10.094808
  C      -9.018775     -3.358683      5.280860
  C      -8.981908     -3.413598      3.902483
  C      -7.918632     -4.029395      3.176811
  C      -7.961439     -3.850269      1.728796
  O      -8.852078     -3.401960      1.059393
  F      -6.790804     -4.237960      1.080601
  C      -2.595348     -5.011277      6.430482
  C      -1.655773     -3.973673      6.423251
  C      -1.205878     -3.406466      7.625434
  C      -0.373288     -2.174560      7.669074
  O       0.504197     -1.983011      8.489408
  C      -0.800705     -1.053735      6.687052
  O      -1.747851     -1.086657      5.957954
  Cl      0.248679      0.387837      6.802559
  C      -1.603597     -3.954127      8.853447
  C      -2.526000     -4.987653      8.876326
  C      -3.065868     -5.502593      7.683561
  C      -4.188713     -6.451531      7.759157
  O      -4.863486     -6.923111      6.884256
  F      -4.479209     -6.799958      9.061757
  H      -0.093274     -3.219170      3.176382
  H      -0.595294      1.054313      2.890274
  H      -3.034428      0.729229      2.475584
  H      -6.278886     -5.236007      5.904047
  H      -9.828118     -2.851635      5.805841
  H      -9.771703     -2.938652      3.319538
  H      -1.239066     -3.609396      5.481459
  H      -1.209530     -3.534422      9.779545
  H      -2.868829     -5.387396      9.828848
  N      -4.903679     -3.443358      5.339282
  N      -5.430484     -2.746651      6.165236
  H      -6.416158     -3.035344      6.321407
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.078401418210
  N      -2.571988     -3.857256      2.695632
  C      -2.143813     -4.661457      1.554953
  C      -2.269093     -6.124447      1.939999
  N      -3.537849     -6.330853      2.702459
  C      -4.660000     -6.681211      1.794583
  C      -5.949062     -6.519502      2.583027
  N      -5.783007     -5.359995      3.449166
  Mo     -4.091668     -4.434448      3.906228
  N      -3.062773     -5.540248      5.201704
  C      -2.589590     -6.893257      4.899818
  C      -3.355358     -7.420364      3.706176
  H      -2.745575     -7.560985      5.760101
  H      -1.500294     -6.859199      4.703327
  H      -4.344993     -7.749473      4.043332
  H      -2.835277     -8.270540      3.235188
  H      -6.797303     -6.382426      1.899770
  H      -6.166402     -7.408366      3.202535
  H      -4.650855     -5.981203      0.948437
  H      -4.532697     -7.710368      1.418974
  H      -1.102403     -4.425026      1.283465
  H      -2.776519     -4.432267      0.674556
  H      -1.429461     -6.392959      2.593715
  H      -2.256174     -6.784012      1.057389
  C      -2.078445     -2.558909      2.823209
  C      -0.723070     -2.345049      3.064201
  C      -0.191837     -1.054101      3.152206
  C       1.204913     -0.825419      3.578649
  O       1.876569      0.143023      3.249279
  C       1.748826     -1.856195      4.591955
  O       1.092847     -2.686672      5.172335
  Cl      3.487568     -1.659538      4.906878
  C      -1.016003      0.059422      2.871647
  C      -2.364761     -0.126194      2.635411
  C      -2.932999     -1.421348      2.659977
  C      -4.346631     -1.644530      2.578979
  O      -4.943877     -2.694571      2.846582
  F      -5.114410     -0.564772      2.295171
  C      -6.914779     -4.682049      3.933718
  C      -6.974610     -4.627220      5.332364
  C      -7.969613     -3.949325      6.042945
  C      -7.951756     -3.791455      7.550122
  O      -8.998757     -3.561445      8.142732
  C      -6.625898     -3.722607      8.379638
  O      -5.475379     -3.612866      7.992595
  Cl     -6.951585     -3.673601     10.108418
  C      -9.032961     -3.371160      5.299565
  C      -9.003782     -3.431570      3.921584
  C      -7.943633     -4.043438      3.190770
  C      -7.999241     -3.867471      1.742446
  O      -8.896652     -3.424012      1.079005
  F      -6.830630     -4.248693      1.088874
  C      -2.596593     -5.017240      6.431272
  C      -1.663184     -3.973324      6.425386
  C      -1.216515     -3.405474      7.627487
  C      -0.385241     -2.172413      7.671210
  O       0.492133     -1.977989      8.489378
  C      -0.814536     -1.050773      6.685827
  O      -1.762616     -1.084811      5.959424
  Cl      0.242267      0.387921      6.794577
  C      -1.611218     -3.953633      8.856245
  C      -2.528251     -4.991908      8.878565
  C      -3.063594     -5.509930      7.685223
  C      -4.180741     -6.466284      7.760701
  O      -4.852308     -6.942809      6.886561
  F      -4.470510     -6.814212      9.064547
  H      -0.081008     -3.216111      3.185155
  H      -0.579555      1.058029      2.892501
  H      -3.016185      0.731363      2.466542
  H      -6.273031     -5.228728      5.908747
  H      -9.841824     -2.866450      5.826917
  H      -9.799204     -2.962100      3.341777
  H      -1.248734     -3.605270      5.484098
  H      -1.220418     -3.531084      9.782203
  H      -2.870589     -5.392053      9.830915
  N      -4.860808     -3.407525      5.295186
  N      -5.391202     -2.694982      6.106222
  H      -6.386250     -2.956333      6.264966
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.094509332702
  N      -2.558822     -3.853036      2.692122
  C      -2.138069     -4.661819      1.553135
  C      -2.268095     -6.125086      1.935891
  N      -3.536567     -6.332829      2.696932
  C      -4.664955     -6.676713      1.794916
  C      -5.951975     -6.515180      2.588060
  N      -5.791691     -5.355924      3.457411
  Mo     -4.085400     -4.436444      3.903006
  N      -3.061417     -5.546192      5.203568
  C      -2.590351     -6.898514      4.897062
  C      -3.356344     -7.421253      3.701759
  H      -2.748518     -7.570512      5.753659
  H      -1.500713     -6.868590      4.701465
  H      -4.347789     -7.746819      4.036826
  H      -2.839709     -8.274070      3.231306
  H      -6.801024     -6.380477      1.905275
  H      -6.165989     -7.406282      3.205545
  H      -4.655867     -5.975358      0.949821
  H      -4.542852     -7.705524      1.415907
  H      -1.095165     -4.432435      1.279825
  H      -2.768256     -4.431716      0.670769
  H      -1.430929     -6.397821      2.591123
  H      -2.254258     -6.783441      1.052146
  C      -2.061966     -2.557896      2.814842
  C      -0.707728     -2.342688      3.064948
  C      -0.177376     -1.051697      3.153071
  C       1.217158     -0.822788      3.587412
  O       1.892308      0.143672      3.263994
  C       1.755973     -1.855179      4.606713
  O       1.096935     -2.683022      5.185341
  Cl      3.494523     -1.660175      4.926041
  C      -0.999120      0.061468      2.868287
  C      -2.347258     -0.125537      2.625032
  C      -2.913833     -1.420343      2.645230
  C      -4.331655     -1.640388      2.556390
  O      -4.937980     -2.681783      2.822442
  F      -5.086802     -0.552180      2.263095
  C      -6.924146     -4.685892      3.944718
  C      -6.978953     -4.626103      5.345524
  C      -7.975354     -3.950328      6.056043
  C      -7.961860     -3.795169      7.554477
  O      -9.004423     -3.567495      8.151116
  C      -6.627839     -3.741807      8.380591
  O      -5.489655     -3.639384      7.991444
  Cl     -6.970219     -3.705070     10.122849
  C      -9.044326     -3.377483      5.317907
  C      -9.020641     -3.442714      3.940401
  C      -7.963254     -4.052904      3.208131
  C      -8.028674     -3.880153      1.758686
  O      -8.931430     -3.440340      1.100187
  F      -6.862159     -4.255563      1.101069
  C      -2.598287     -5.024271      6.432303
  C      -1.673611     -3.971678      6.427547
  C      -1.230847     -3.402038      7.629179
  C      -0.403742     -2.165917      7.671509
  O       0.473946     -1.965694      8.486422
  C      -0.838708     -1.045470      6.682569
  O      -1.789158     -1.083098      5.960725
  Cl      0.221116      0.392628      6.781608
  C      -1.620599     -3.951597      8.858908
  C      -2.529632     -4.996911      8.881162
  C      -3.059807     -5.519378      7.687594
  C      -4.169003     -6.485421      7.763492
  O      -4.836702     -6.967822      6.889929
  F      -4.457160     -6.833604      9.068154
  H      -0.068118     -3.214142      3.194670
  H      -0.564305      1.060492      2.892816
  H      -2.997818      0.731928      2.453731
  H      -6.264929     -5.217783      5.917007
  H      -9.853261     -2.874858      5.846488
  H      -9.819660     -2.977657      3.362023
  H      -1.263519     -3.599034      5.486311
  H      -1.233866     -3.525114      9.784508
  H      -2.870247     -5.398109      9.833504
  N      -4.816129     -3.369613      5.252486
  N      -5.346463     -2.640680      6.053147
  H      -6.347440     -2.875935      6.216116
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.107959868804
  N      -2.546125     -3.850240      2.689779
  C      -2.133059     -4.663025      1.551876
  C      -2.267484     -6.126645      1.932086
  N      -3.535166     -6.335149      2.692381
  C      -4.670618     -6.670715      1.796697
  C      -5.955353     -6.508923      2.594710
  N      -5.799088     -5.350818      3.467841
  Mo     -4.077186     -4.439906      3.900510
  N      -3.059962     -5.552784      5.205376
  C      -2.590282     -6.904282      4.894418
  C      -3.357088     -7.422956      3.697758
  H      -2.750233     -7.580926      5.747006
  H      -1.500341     -6.877659      4.699820
  H      -4.349971     -7.745075      4.031736
  H      -2.844369     -8.278677      3.227816
  H      -6.805067     -6.376406      1.912251
  H      -6.166699     -7.402455      3.209681
  H      -4.661467     -5.967250      0.953258
  H      -4.555448     -7.698918      1.413130
  H      -1.088987     -4.440695      1.275571
  H      -2.761416     -4.431430      0.668278
  H      -1.432319     -6.403973      2.588035
  H      -2.252973     -6.783244      1.046801
  C      -2.046288     -2.557980      2.805642
  C      -0.693016     -2.341579      3.064967
  C      -0.164024     -1.050514      3.152986
  C       1.228324     -0.821155      3.595304
  O       1.906456      0.143246      3.277233
  C       1.762877     -1.854599      4.620882
  O       1.100481     -2.678757      5.198793
  Cl      3.500652     -1.662014      4.942928
  C      -0.983407      0.062460      2.863932
  C      -2.330634     -0.125806      2.612775
  C      -2.895288     -1.420449      2.628143
  C      -4.316790     -1.638042      2.528973
  O      -4.932150     -2.670632      2.793037
  F      -5.058909     -0.542381      2.222895
  C      -6.930724     -4.687635      3.958983
  C      -6.982082     -4.622105      5.362216
  C      -7.981430     -3.948490      6.070074
  C      -7.976618     -3.799251      7.561005
  O      -9.014675     -3.574261      8.162901
  C      -6.635182     -3.768283      8.379263
  O      -5.503374     -3.673195      7.981365
  Cl     -6.978392     -3.752118     10.134452
  C      -9.053863     -3.380038      5.335689
  C      -9.033830     -3.448967      3.958520
  C      -7.978258     -4.058845      3.227785
  C      -8.051126     -3.889178      1.776473
  O      -8.958487     -3.452567      1.122528
  F      -6.887050     -4.259069      1.115135
  C      -2.600592     -5.031913      6.433749
  C      -1.686606     -3.968975      6.430316
  C      -1.248583     -3.396711      7.631401
  C      -0.427290     -2.156535      7.671855
  O       0.450267     -1.948968      8.483536
  C      -0.868372     -1.038314      6.678516
  O      -1.821283     -1.080557      5.961234
  Cl      0.192686      0.399780      6.766662
  C      -1.632674     -3.948452      8.861994
  C      -2.531589     -5.002485      8.884017
  C      -3.055554     -5.530489      7.690303
  C      -4.155096     -6.507924      7.766646
  O      -4.817938     -6.996821      6.893310
  F      -4.441114     -6.857189      9.071652
  H      -0.055920     -3.213266      3.204249
  H      -0.550226      1.061932      2.892438
  H      -2.980191      0.731579      2.438396
  H      -6.255852     -5.204085      5.928417
  H      -9.863375     -2.879496      5.864921
  H      -9.834892     -2.987467      3.380165
  H      -1.282120     -3.591402      5.488809
  H      -1.251001     -3.517383      9.787397
  H      -2.869998     -5.405347      9.836328
  N      -4.770412     -3.331073      5.212619
  N      -5.296458     -2.584195      6.004801
  H      -6.300771     -2.795641      6.171993
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.119213168551
  N      -2.534359     -3.848665      2.688609
  C      -2.128729     -4.664738      1.551049
  C      -2.266986     -6.128739      1.928586
  N      -3.533462     -6.337690      2.688833
  C      -4.676367     -6.663426      1.799512
  C      -5.958667     -6.501089      2.602285
  N      -5.805022     -5.344918      3.479730
  Mo     -4.067142     -4.444669      3.898574
  N      -3.058541     -5.559561      5.207270
  C      -2.589364     -6.910115      4.891967
  C      -3.357277     -7.425312      3.694303
  H      -2.750558     -7.591551      5.740441
  H      -1.499172     -6.885566      4.698400
  H      -4.351237     -7.744257      4.028079
  H      -2.848635     -8.284030      3.224908
  H      -6.808832     -6.370605      1.919911
  H      -6.167992     -7.397204      3.214355
  H      -4.666986     -5.957080      0.958353
  H      -4.569416     -7.690685      1.410277
  H      -1.083896     -4.448920      1.270805
  H      -2.756024     -4.431076      0.667002
  H      -1.433263     -6.410652      2.584519
  H      -2.251981     -6.783212      1.041488
  C      -2.032309     -2.558384      2.795905
  C      -0.679815     -2.341146      3.064182
  C      -0.152402     -1.049996      3.152356
  C       1.238036     -0.820249      3.602075
  O       1.918474      0.142215      3.288804
  C       1.769957     -1.855150      4.632962
  O       1.104350     -2.675153      5.210812
  Cl      3.507044     -1.666384      4.954479
  C      -0.969562      0.062997      2.859694
  C      -2.315606     -0.126295      2.599796
  C      -2.878258     -1.420922      2.609467
  C      -4.302868     -1.636706      2.497133
  O      -4.926961     -2.660772      2.758034
  F      -5.031634     -0.534760      2.174725
  C      -6.935176     -4.687850      3.975418
  C      -6.984240     -4.616142      5.381086
  C      -7.987584     -3.945334      6.084561
  C      -7.992200     -3.804066      7.570220
  O      -9.025381     -3.581933      8.179200
  C      -6.644387     -3.798231      8.375350
  O      -5.518476     -3.709355      7.963670
  Cl     -6.972327     -3.808596     10.141452
  C      -9.062322     -3.380935      5.352799
  C      -9.044573     -3.452473      3.975771
  C      -7.989503     -4.062590      3.248449
  C      -8.068088     -3.895898      1.794827
  O      -8.979917     -3.462696      1.145234
  F      -6.906591     -4.260128      1.129736
  C      -2.603905     -5.039736      6.436036
  C      -1.702000     -3.965486      6.434445
  C      -1.269663     -3.390026      7.635139
  C      -0.454740     -2.145635      7.673942
  O       0.421561     -1.930242      8.483615
  C      -0.899761     -1.030265      6.674770
  O      -1.854279     -1.077103      5.960769
  Cl      0.162452      0.407505      6.752540
  C      -1.648486     -3.944528      8.866292
  C      -2.535780     -5.008315      8.887463
  C      -3.052230     -5.542750      7.693401
  C      -4.141064     -6.532521      7.769898
  O      -4.798187     -7.028299      6.896390
  F      -4.424851     -6.883377      9.074939
  H      -0.045298     -3.213050      3.213166
  H      -0.537921      1.062919      2.892733
  H      -2.964032      0.731108      2.422042
  H      -6.246102     -5.188172      5.941978
  H      -9.872786     -2.882643      5.882547
  H      -9.846696     -2.994052      3.396496
  H      -1.303626     -3.583041      5.492501
  H      -1.273004     -3.508574      9.791870
  H      -2.872197     -5.413256      9.839572
  N      -4.724520     -3.293498      5.176074
  N      -5.241316     -2.526283      5.959996
  H      -6.247800     -2.715736      6.131351
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.128621647945
  N      -2.524162     -3.848208      2.688556
  C      -2.125404     -4.666683      1.550476
  C      -2.266578     -6.131120      1.925396
  N      -3.531469     -6.340669      2.686357
  C      -4.681804     -6.655475      1.803067
  C      -5.961681     -6.492535      2.610262
  N      -5.809631     -5.338926      3.492457
  Mo     -4.055732     -4.450873      3.897237
  N      -3.057109     -5.566494      5.209696
  C      -2.587460     -6.915938      4.889888
  C      -3.356691     -7.428416      3.691566
  H      -2.748997     -7.602164      5.734357
  H      -1.497135     -6.891916      4.697046
  H      -4.351391     -7.744612      4.025833
  H      -2.851966     -8.289990      3.222741
  H      -6.812008     -6.363975      1.927658
  H      -6.169563     -7.391328      3.219145
  H      -4.671945     -5.945442      0.964877
  H      -4.583800     -7.681339      1.407072
  H      -1.080311     -4.456284      1.265583
  H      -2.752497     -4.430507      0.666799
  H      -1.433635     -6.417177      2.580639
  H      -2.251181     -6.783276      1.036375
  C      -2.021241     -2.558529      2.785914
  C      -0.669443     -2.340543      3.062728
  C      -0.143900     -1.049161      3.151634
  C       1.245026     -0.818592      3.607492
  O       1.926561      0.142568      3.298090
  C       1.777032     -1.855091      4.642334
  O       1.109205     -2.670599      5.221756
  Cl      3.513947     -1.670300      4.959018
  C      -0.959410      0.063775      2.856448
  C      -2.303977     -0.126670      2.587118
  C      -2.864301     -1.421524      2.589932
  C      -4.291362     -1.636331      2.461472
  O      -4.923523     -2.652727      2.717488
  F      -5.006651     -0.529449      2.119396
  C      -6.938250     -4.687266      3.992919
  C      -6.985834     -4.608930      5.400676
  C      -7.993767     -3.940758      6.098528
  C      -8.007061     -3.807869      7.581247
  O      -9.035518     -3.587639      8.197676
  C      -6.654578     -3.827919      8.370378
  O      -5.535721     -3.744316      7.941183
  Cl     -6.956729     -3.868125     10.144270
  C      -9.070057     -3.380346      5.368232
  C      -9.053497     -3.454380      3.991349
  C      -7.997716     -4.065327      3.268607
  C      -8.080562     -3.901723      1.812615
  O      -8.996797     -3.472202      1.166898
  F      -6.921323     -4.259894      1.143996
  C      -2.607987     -5.047716      6.439618
  C      -1.718745     -3.961998      6.440436
  C      -1.292464     -3.383355      7.641038
  C      -0.482835     -2.135705      7.679047
  O       0.390817     -1.913547      8.488943
  C      -0.926848     -1.023335      6.672255
  O      -1.881271     -1.073207      5.959043
  Cl      0.139095      0.412251      6.741348
  C      -1.667058     -3.941072      8.872351
  C      -2.542113     -5.014809      8.891925
  C      -3.050094     -5.556060      7.697171
  C      -4.127941     -6.558100      7.773304
  O      -4.779226     -7.060342      6.899199
  F      -4.409755     -6.910995      9.078219
  H      -0.037363     -3.212546      3.221041
  H      -0.529511      1.064236      2.894723
  H      -2.951435      0.730669      2.405995
  H      -6.236311     -5.170589      5.956851
  H      -9.881607     -2.884032      5.898254
  H      -9.855905     -2.998791      3.410340
  H      -1.326552     -3.575053      5.497962
  H      -1.298470     -3.500504      9.798501
  H      -2.877059     -5.422084      9.843575
  N      -4.678984     -3.258759      5.142391
  N      -5.181433     -2.469020      5.917557
  H      -6.189809     -2.638078      6.093854
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.136439716171
  N      -2.516021     -3.848114      2.689392
  C      -2.123201     -4.668168      1.550106
  C      -2.265867     -6.133116      1.922914
  N      -3.528790     -6.343875      2.685261
  C      -4.686018     -6.647380      1.807364
  C      -5.963734     -6.484021      2.618368
  N      -5.812905     -5.333241      3.505358
  Mo     -4.043449     -4.458018      3.896414
  N      -3.055702     -5.572716      5.213226
  C      -2.584389     -6.920823      4.888893
  C      -3.354776     -7.431678      3.690155
  H      -2.745160     -7.611611      5.729698
  H      -1.494085     -6.895549      4.696365
  H      -4.349958     -7.745676      4.025244
  H      -2.853346     -8.295832      3.222207
  H      -6.813914     -6.357631      1.935136
  H      -6.170479     -7.385452      3.224046
  H      -4.675408     -5.932996      0.972747
  H      -4.596976     -7.671365      1.403776
  H      -1.078375     -4.461648      1.260181
  H      -2.750930     -4.429460      0.667513
  H      -1.432985     -6.422222      2.577002
  H      -2.249916     -6.783107      1.032144
  C      -2.014008     -2.557520      2.775570
  C      -0.662848     -2.338523      3.059920
  C      -0.139689     -1.046662      3.150330
  C       1.248417     -0.814570      3.609748
  O       1.929241      0.146372      3.303178
  C       1.784584     -1.853473      4.645397
  O       1.116651     -2.665113      5.227998
  Cl      3.522465     -1.672905      4.950656
  C      -0.954717      0.065884      2.854676
  C      -2.297524     -0.126238      2.575764
  C      -2.854791     -1.421700      2.570177
  C      -4.283554     -1.636552      2.422652
  O      -4.922838     -2.646535      2.671406
  F      -4.985283     -0.526232      2.057934
  C      -6.940477     -4.686686      4.010295
  C      -6.987010     -4.601593      5.419494
  C      -7.999963     -3.936444      6.111339
  C      -8.020355     -3.811543      7.592857
  O      -9.044803     -3.592479      8.215756
  C      -6.664749     -3.854408      8.365830
  O      -5.554268     -3.773998      7.916934
  Cl     -6.937159     -3.925650     10.143827
  C      -9.077690     -3.380701      5.381671
  C      -9.061540     -3.457286      4.004930
  C      -8.003932     -4.068688      3.286949
  C      -8.090290     -3.908261      1.828848
  O      -9.011267     -3.483607      1.186517
  F      -6.932836     -4.259433      1.156809
  C      -2.613173     -5.055181      6.445123
  C      -1.735631     -3.959183      6.449488
  C      -1.315520     -3.378282      7.650637
  C      -0.507215     -2.130170      7.689870
  O       0.361506     -1.904600      8.503865
  C      -0.940407     -1.020163      6.673124
  O      -1.891558     -1.068810      5.956052
  Cl      0.135502      0.408775      6.737752
  C      -1.688772     -3.939186      8.881397
  C      -2.552778     -5.021541      8.898046
  C      -3.051217     -5.569115      7.701855
  C      -4.119554     -6.581356      7.775935
  O      -4.765123     -7.088241      6.900211
  F      -4.401334     -6.936791      9.080264
  H      -0.032682     -3.210360      3.226476
  H      -0.527129      1.067050      2.899032
  H      -2.944547      0.730742      2.391907
  H      -6.226483     -5.151838      5.971687
  H      -9.890565     -2.886527      5.911805
  H      -9.864048     -3.004829      3.421799
  H      -1.348399     -3.568699      5.506742
  H      -1.327536     -3.495060      9.808710
  H      -2.888082     -5.430890      9.848687
  N      -4.634375     -3.226999      5.110539
  N      -5.118352     -2.412981      5.876158
  H      -6.128368     -2.563273      6.059287
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.142921297497
  N      -2.509845     -3.848742      2.690697
  C      -2.122246     -4.669827      1.549628
  C      -2.265198     -6.135348      1.921054
  N      -3.525811     -6.347863      2.685577
  C      -4.689387     -6.639790      1.812435
  C      -5.965215     -6.475685      2.626587
  N      -5.815066     -5.327635      3.517970
  Mo     -4.030429     -4.466148      3.896129
  N      -3.053901     -5.578586      5.218013
  C      -2.579921     -6.925095      4.888848
  C      -3.351721     -7.435493      3.690211
  H      -2.738357     -7.620064      5.726610
  H      -1.489889     -6.896929      4.695548
  H      -4.347103     -7.747756      4.026543
  H      -2.852932     -8.301925      3.223390
  H      -6.814965     -6.351494      1.942390
  H      -6.171321     -7.379449      3.229366
  H      -4.677570     -5.920499      0.981923
  H      -4.609201     -7.661465      1.400632
  H      -1.078123     -4.465783      1.254487
  H      -2.751428     -4.428694      0.668797
  H      -1.431639     -6.426239      2.573589
  H      -2.248713     -6.783594      1.028887
  C      -2.010444     -2.555779      2.764938
  C      -0.659873     -2.335277      3.055574
  C      -0.139809     -1.042618      3.148887
  C       1.248119     -0.808235      3.609269
  O       1.926350      0.153809      3.304795
  C       1.792156     -1.850328      4.642409
  O       1.126174     -2.658402      5.230306
  Cl      3.532078     -1.673785      4.930456
  C      -0.955689      0.069194      2.855251
  C      -2.296422     -0.125255      2.566916
  C      -2.849708     -1.421761      2.551189
  C      -4.279291     -1.637281      2.382018
  O      -4.924766     -2.642166      2.620706
  F      -4.967019     -0.524824      1.992477
  C      -6.942158     -4.685336      4.026585
  C      -6.988031     -4.592983      5.436438
  C      -8.005715     -3.929956      6.122137
  C      -8.031804     -3.811545      7.603354
  O      -9.053234     -3.592014      8.230770
  C      -6.674577     -3.874585      8.362674
  O      -5.572965     -3.796469      7.893739
  Cl     -6.918949     -3.975843     10.141124
  C      -9.084586     -3.379442      5.392077
  C      -9.068362     -3.459857      4.015581
  C      -8.008530     -4.072022      3.302330
  C      -8.098166     -3.915923      1.842452
  O      -9.024066     -3.497447      1.202816
  F      -6.942350     -4.260635      1.167208
  C      -2.618624     -5.062976      6.452562
  C      -1.752649     -3.957218      6.461253
  C      -1.338299     -3.375168      7.663390
  C      -0.529063     -2.128227      7.705509
  O       0.332674     -1.901547      8.526846
  C      -0.944998     -1.020353      6.678157
  O      -1.890576     -1.064767      5.953961
  Cl      0.143901      0.399929      6.742650
  C      -1.711151     -3.940274      8.893009
  C      -2.564447     -5.030698      8.905832
  C      -3.053102     -5.583813      7.707646
  C      -4.112037     -6.605667      7.778351
  O      -4.751963     -7.116102      6.900394
  F      -4.393734     -6.965533      9.081733
  H      -0.030859     -3.206620      3.228770
  H      -0.531188      1.071305      2.906911
  H      -2.943829      0.731032      2.381548
  H      -6.217514     -5.130999      5.985745
  H      -9.898797     -2.886834      5.921783
  H      -9.870894     -3.010959      3.429920
  H      -1.370578     -3.562937      5.518282
  H      -1.357123     -3.493676      9.821880
  H      -2.900458     -5.442755      9.855076
  N      -4.590183     -3.198784      5.079906
  N      -5.052131     -2.359380      5.835140
  H      -6.063221     -2.491866      6.027376
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.148218126763
  N      -2.505879     -3.848884      2.692666
  C      -2.122366     -4.670495      1.549502
  C      -2.263824     -6.136721      1.920315
  N      -3.521789     -6.352222      2.687435
  C      -4.690772     -6.633089      1.818251
  C      -5.965158     -6.468470      2.634793
  N      -5.816040     -5.322536      3.529741
  Mo     -4.017153     -4.474839      3.896689
  N      -3.051593     -5.583644      5.224403
  C      -2.573652     -6.928201      4.890145
  C      -3.346678     -7.439355      3.691891
  H      -2.727982     -7.627062      5.725344
  H      -1.484168     -6.895314      4.694994
  H      -4.342023     -7.750632      4.029510
  H      -2.849410     -8.307547      3.226537
  H      -6.814232     -6.347117      1.949309
  H      -6.170531     -7.374196      3.235262
  H      -4.677559     -5.908471      0.992283
  H      -4.618527     -7.652042      1.397892
  H      -1.079309     -4.467302      1.249405
  H      -2.753619     -4.427488      0.670865
  H      -1.428896     -6.427642      2.571158
  H      -2.246340     -6.783718      1.027182
  C      -2.011004     -2.552444      2.754428
  C      -0.660851     -2.329584      3.049201
  C      -0.144818     -1.035807      3.146521
  C       1.244061     -0.798304      3.603740
  O       1.917351      0.166338      3.300427
  C       1.800732     -1.844711      4.629619
  O       1.139812     -2.650396      5.224770
  Cl      3.544154     -1.672928      4.891892
  C      -0.963373      0.074739      2.858189
  C      -2.301939     -0.122985      2.561556
  C      -2.849974     -1.421041      2.534146
  C      -4.279528     -1.637940      2.341236
  O      -4.930085     -2.639208      2.566617
  F      -4.952791     -0.524393      1.925747
  C      -6.943618     -4.684206      4.040781
  C      -6.989364     -4.584528      5.450582
  C      -8.011644     -3.923696      6.130581
  C      -8.042434     -3.809795      7.611786
  O      -9.062034     -3.589185      8.241495
  C      -6.684283     -3.887294      8.361780
  O      -5.591414     -3.809205      7.874574
  Cl     -6.906247     -4.015695     10.137885
  C      -9.091949     -3.379866      5.399330
  C      -9.075312     -3.465188      4.023117
  C      -8.012710     -4.077077      3.314119
  C      -8.106050     -3.926222      1.852838
  O      -9.037344     -3.515699      1.215595
  F      -6.951319     -4.263090      1.174434
  C      -2.624643     -5.070406      6.462181
  C      -1.768032     -3.956872      6.476702
  C      -1.359136     -3.375520      7.680688
  C      -0.543885     -2.133138      7.728362
  O       0.307682     -1.909074      8.561450
  C      -0.931438     -1.027220      6.688326
  O      -1.867272     -1.063128      5.951514
  Cl      0.176733      0.379528      6.757615
  C      -1.734990     -3.944729      8.908239
  C      -2.580270     -5.040826      8.915650
  C      -3.058498     -5.597963      7.714533
  C      -4.110581     -6.626436      7.779353
  O      -4.745180     -7.137683      6.897878
  F      -4.395164     -6.991102      9.081136
  H      -0.031768     -3.199977      3.226714
  H      -0.542960      1.078068      2.918082
  H      -2.950899      0.732063      2.376414
  H      -6.209556     -5.109595      5.997877
  H      -9.907917     -2.889013      5.928034
  H      -9.878408     -3.020958      3.434875
  H      -1.389476     -3.559398      5.534036
  H      -1.388036     -3.497276      9.839289
  H      -2.919266     -5.455267      9.862787
  N      -4.547563     -3.173894      5.050775
  N      -4.984799     -2.307674      5.793962
  H      -5.995661     -2.421860      5.998388
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.152502859281
  N      -2.503568     -3.849413      2.693631
  C      -2.123714     -4.671655      1.548239
  C      -2.262481     -6.138645      1.919418
  N      -3.517403     -6.357990      2.689959
  C      -4.691542     -6.627985      1.824486
  C      -5.964598     -6.462164      2.643106
  N      -5.816185     -5.317303      3.540231
  Mo     -4.003396     -4.484412      3.897419
  N      -3.047965     -5.589291      5.231340
  C      -2.564880     -6.931288      4.891148
  C      -3.339928     -7.444302      3.694282
  H      -2.712588     -7.633809      5.724471
  H      -1.476387     -6.892022      4.692051
  H      -4.334834     -7.755176      4.033833
  H      -2.843441     -8.313817      3.230375
  H      -6.813092     -6.343952      1.956373
  H      -6.169289     -7.369110      3.242367
  H      -4.676727     -5.897747      1.003376
  H      -4.626867     -7.643946      1.395381
  H      -1.081941     -4.468402      1.243316
  H      -2.757677     -4.427350      0.672214
  H      -1.425478     -6.427996      2.568377
  H      -2.243959     -6.785121      1.025855
  C      -2.014459     -2.548659      2.743453
  C      -0.664516     -2.322832      3.040494
  C      -0.153383     -1.027703      3.144605
  C       1.237155     -0.786829      3.596005
  O       1.903791      0.182040      3.294407
  C       1.809342     -1.839017      4.610251
  O       1.155438     -2.641915      5.215462
  Cl      3.557068     -1.672246      4.841576
  C      -0.976076      0.081485      2.865480
  C      -2.312392     -0.119977      2.561578
  C      -2.854179     -1.419975      2.520039
  C      -4.282698     -1.638169      2.301627
  O      -4.937432     -2.637236      2.510109
  F      -4.940698     -0.523906      1.860590
  C      -6.944858     -4.681745      4.052284
  C      -6.990781     -4.573165      5.461350
  C      -8.015876     -3.911848      6.136056
  C      -8.049496     -3.796273      7.617454
  O      -9.067933     -3.570810      8.247001
  C      -6.691035     -3.883840      8.364615
  O      -5.605116     -3.807300      7.863363
  Cl     -6.899462     -4.030343     10.136874
  C      -9.097615     -3.375758      5.402473
  C      -9.081283     -3.469687      4.026723
  C      -8.016477     -4.082551      3.321846
  C      -8.114195     -3.940635      1.859252
  O      -9.051275     -3.540900      1.223330
  F      -6.960974     -4.273204      1.178332
  C      -2.630199     -5.080054      6.473112
  C      -1.784540     -3.957938      6.494562
  C      -1.380598     -3.378955      7.700934
  C      -0.560233     -2.140627      7.755574
  O       0.278770     -1.918700      8.602545
  C      -0.918585     -1.037402      6.703900
  O      -1.843760     -1.064986      5.953785
  Cl      0.205137      0.358480      6.782519
  C      -1.757785     -3.955050      8.925717
  C      -2.593901     -5.057638      8.926640
  C      -3.061839     -5.617366      7.721943
  C      -4.104699     -6.654750      7.779460
  O      -4.732749     -7.167393      6.893971
  F      -4.389526     -7.028262      9.079199
  H      -0.034259     -3.192043      3.219424
  H      -0.560664      1.086206      2.935810
  H      -2.964038      0.733594      2.379461
  H      -6.202822     -5.085114      6.007973
  H      -9.914801     -2.884562      5.929057
  H      -9.885405     -3.031248      3.435646
  H      -1.411629     -3.554769      5.552392
  H      -1.417456     -3.508001      9.859356
  H      -2.934340     -5.476740      9.871235
  N      -4.505345     -3.152602      5.022291
  N      -4.915105     -2.258685      5.751154
  H      -5.924733     -2.355252      5.971878
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.155984362930
  N      -2.503825     -3.847460      2.694301
  C      -2.125676     -4.670312      1.547179
  C      -2.258963     -6.138041      1.919801
  N      -3.510427     -6.363257      2.693728
  C      -4.688664     -6.624590      1.831546
  C      -5.960595     -6.458905      2.652099
  N      -5.814728     -5.312964      3.549084
  Mo     -3.989950     -4.493432      3.899026
  N      -3.043278     -5.593245      5.239497
  C      -2.553045     -6.932062      4.893373
  C      -3.329350     -7.448359      3.697989
  H      -2.691990     -7.638139      5.725038
  H      -1.465868     -6.884219      4.689421
  H      -4.323527     -7.760082      4.039243
  H      -2.832004     -8.318376      3.235804
  H      -6.808822     -6.346425      1.964365
  H      -6.162640     -7.366276      3.251973
  H      -4.673240     -5.888899      1.015208
  H      -4.629491     -7.637471      1.394261
  H      -1.085395     -4.465259      1.238229
  H      -2.762653     -4.426245      0.673696
  H      -1.419286     -6.423267      2.567172
  H      -2.238144     -6.784721      1.026413
  C      -2.021993     -2.542213      2.732544
  C      -0.671755     -2.313012      3.028636
  C      -0.165920     -1.016640      3.140337
  C       1.227920     -0.772494      3.580567
  O       1.885724      0.202126      3.280398
  C       1.820070     -1.831928      4.577126
  O       1.176877     -2.634372      5.193182
  Cl      3.573675     -1.674457      4.765064
  C      -0.994416      0.090875      2.874436
  C      -2.328971     -0.114718      2.565780
  C      -2.863858     -1.416822      2.509159
  C      -4.290635     -1.636667      2.264536
  O      -4.948533     -2.634971      2.452900
  F      -4.933310     -0.521701      1.799963
  C      -6.945799     -4.681081      4.060766
  C      -6.992370     -4.564509      5.468962
  C      -8.021101     -3.905001      6.139614
  C      -8.057481     -3.784581      7.620663
  O      -9.075672     -3.554955      8.248453
  C      -6.698607     -3.873978      8.369452
  O      -5.617722     -3.795611      7.859228
  Cl     -6.901330     -4.033614     10.137221
  C      -9.105626     -3.379390      5.403614
  C      -9.089445     -3.481744      4.028413
  C      -8.021326     -4.092160      3.326553
  C      -8.124439     -3.957800      1.863047
  O      -9.067690     -3.568690      1.229569
  F      -6.969702     -4.275006      1.179339
  C      -2.637167     -5.087659      6.485914
  C      -1.798400     -3.960178      6.516796
  C      -1.400067     -3.385747      7.726966
  C      -0.567235     -2.156443      7.792234
  O       0.254372     -1.940719      8.658358
  C      -0.879985     -1.056940      6.724521
  O      -1.787073     -1.072416      5.952415
  Cl      0.270826      0.317917      6.814974
  C      -1.785045     -3.967136      8.947612
  C      -2.617124     -5.072050      8.939531
  C      -3.072965     -5.632536      7.729907
  C      -4.111307     -6.673960      7.776558
  O      -4.733306     -7.183849      6.885119
  F      -4.404502     -7.052741      9.073459
  H      -0.039040     -3.180845      3.205753
  H      -0.584523      1.096989      2.955699
  H      -2.984325      0.737027      2.389168
  H      -6.195893     -5.062329      6.015509
  H      -9.925141     -2.889503      5.927755
  H      -9.896003     -3.050872      3.435185
  H      -1.427102     -3.552883      5.576276
  H      -1.451762     -3.522357      9.884785
  H      -2.963709     -5.494348      9.880461
  N      -4.467234     -3.133243      4.996368
  N      -4.848604     -2.211519      5.709068
  H      -5.855146     -2.290293      5.949057
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.158706670551
  N      -2.505687     -3.845562      2.691907
  C      -2.129799     -4.669918      1.543421
  C      -2.257860     -6.138076      1.918539
  N      -3.505446     -6.368156      2.696967
  C      -4.688459     -6.619834      1.838432
  C      -5.958558     -6.452246      2.661449
  N      -5.813021     -5.304759      3.557048
  Mo     -3.976325     -4.500884      3.900381
  N      -3.037518     -5.597484      5.246102
  C      -2.540877     -6.932907      4.893263
  C      -3.320352     -7.452346      3.700843
  H      -2.669135     -7.642016      5.724122
  H      -1.455589     -6.876530      4.681958
  H      -4.313477     -7.764406      4.045018
  H      -2.822830     -8.322900      3.239753
  H      -6.807407     -6.344005      1.973513
  H      -6.158641     -7.359090      3.262998
  H      -4.671914     -5.878593      1.027045
  H      -4.635984     -7.629623      1.393112
  H      -1.090999     -4.463580      1.230411
  H      -2.770293     -4.426401      0.672865
  H      -1.415088     -6.418708      2.563941
  H      -2.235820     -6.785727      1.025858
  C      -2.028828     -2.536431      2.720948
  C      -0.677515     -2.306239      3.014220
  C      -0.175030     -1.009560      3.136800
  C       1.222181     -0.764855      3.566420
  O       1.872561      0.215632      3.270117
  C       1.831445     -1.833570      4.542737
  O       1.197279     -2.629790      5.175128
  Cl      3.589572     -1.682821      4.693820
  C      -1.007850      0.097921      2.887020
  C      -2.341146     -0.109059      2.575322
  C      -2.871563     -1.412229      2.502228
  C      -4.296064     -1.630156      2.231868
  O      -4.958408     -2.627188      2.397494
  F      -4.921549     -0.512054      1.748908
  C      -6.945758     -4.675716      4.068170
  C      -6.992482     -4.549059      5.475220
  C      -8.023580     -3.888810      6.141328
  C      -8.062316     -3.757981      7.620798
  O      -9.079891     -3.521045      8.246097
  C      -6.703495     -3.848212      8.373405
  O      -5.625682     -3.770047      7.858981
  Cl     -6.906293     -4.015823     10.136950
  C      -9.110530     -3.373896      5.401846
  C      -9.095817     -3.489158      4.027598
  C      -8.025740     -4.100525      3.329894
  C      -8.134999     -3.985569      1.864865
  O      -9.087669     -3.623190      1.229635
  F      -6.986536     -4.319726      1.180310
  C      -2.642473     -5.098435      6.497626
  C      -1.815429     -3.962617      6.537459
  C      -1.421971     -3.392964      7.750973
  C      -0.585123     -2.167089      7.825646
  O       0.219117     -1.952359      8.708877
  C      -0.867003     -1.070461      6.749039
  O      -1.764453     -1.075036      5.965708
  Cl      0.289791      0.299166      6.861464
  C      -1.807236     -3.984609      8.967521
  C      -2.630389     -5.095650      8.950977
  C      -3.076103     -5.655809      7.736685
  C      -4.102744     -6.708344      7.772868
  O      -4.713099     -7.222262      6.875621
  F      -4.393084     -7.102592      9.066362
  H      -0.043207     -3.173818      3.186543
  H      -0.601959      1.104487      2.981308
  H      -2.999288      0.742142      2.407228
  H      -6.188652     -5.032799      6.023211
  H      -9.931772     -2.883018      5.922315
  H      -9.905683     -3.068225      3.431820
  H      -1.451762     -3.546953      5.597953
  H      -1.479846     -3.542509      9.907950
  H      -2.977215     -5.525324      9.888481
  N      -4.429005     -3.114785      4.972298
  N      -4.777373     -2.163811      5.665835
  H      -5.779719     -2.219170      5.928578
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.160734184551
  N      -2.512189     -3.839208      2.691178
  C      -2.133499     -4.665419      1.543082
  C      -2.250451     -6.133630      1.923060
  N      -3.494289     -6.372311      2.704442
  C      -4.679299     -6.622300      1.848528
  C      -5.948276     -6.457304      2.673276
  N      -5.809709     -5.302431      3.561782
  Mo     -3.966311     -4.507302      3.904021
  N      -3.031988     -5.596216      5.256996
  C      -2.524602     -6.927458      4.900282
  C      -3.303242     -7.453916      3.709678
  H      -2.640924     -7.638634      5.731061
  H      -1.441129     -6.859280      4.683195
  H      -4.294950     -7.769309      4.055149
  H      -2.801561     -8.323618      3.251303
  H      -6.797982     -6.362033      1.985407
  H      -6.140648     -7.361758      3.281176
  H      -4.665127     -5.877737      1.040014
  H      -4.627385     -7.630086      1.398533
  H      -1.096425     -4.454168      1.227747
  H      -2.777250     -4.426625      0.674075
  H      -1.404293     -6.404651      2.568227
  H      -2.223353     -6.783952      1.032379
  C      -2.043461     -2.525977      2.711208
  C      -0.690758     -2.293501      2.997977
  C      -0.191676     -0.996639      3.127952
  C       1.211646     -0.751323      3.537469
  O       1.851073      0.237699      3.244703
  C       1.845734     -1.831876      4.483106
  O       1.228100     -2.635190      5.122769
  Cl      3.610988     -1.701959      4.567498
  C      -1.031412      0.109738      2.897715
  C      -2.364509     -0.100054      2.587012
  C      -2.889622     -1.404717      2.498372
  C      -4.311139     -1.623188      2.203584
  O      -4.975555     -2.621313      2.344784
  F      -4.923064     -0.502166      1.707143
  C      -6.947643     -4.679491      4.069529
  C      -6.997008     -4.548223      5.476197
  C      -8.035499     -3.895942      6.139595
  C      -8.079469     -3.758867      7.618442
  O      -9.098808     -3.521584      8.240502
  C      -6.720679     -3.841496      8.377575
  O      -5.642729     -3.754568      7.862710
  Cl     -6.927022     -4.019115     10.137179
  C      -9.127436     -3.396159      5.397373
  C      -9.110260     -3.515956      4.023761
  C      -8.033123     -4.116868      3.327950
  C      -8.144834     -3.998573      1.862729
  O      -9.097761     -3.627357      1.232848
  F      -6.978159     -4.260426      1.178660
  C      -2.651980     -5.098024      6.513355
  C      -1.825058     -3.961743      6.564125
  C      -1.437345     -3.398622      7.782711
  C      -0.576890     -2.189746      7.872669
  O       0.203081     -1.987524      8.781032
  C      -0.787221     -1.098224      6.776250
  O      -1.652317     -1.085322      5.957226
  Cl      0.421890      0.225616      6.899934
  C      -1.839187     -3.991838      8.993860
  C      -2.665750     -5.099543      8.966542
  C      -3.097649     -5.659090      7.746516
  C      -4.123817     -6.711792      7.769124
  O      -4.728770     -7.219755      6.864574
  F      -4.434247     -7.102661      9.059568
  H      -0.053020     -3.160285      3.162822
  H      -0.629867      1.117107      3.002344
  H      -3.026689      0.749847      2.428470
  H      -6.184892     -5.015530      6.026316
  H      -9.954215     -2.911398      5.914946
  H      -9.923746     -3.103962      3.426466
  H      -1.456978     -3.545062      5.627100
  H      -1.518253     -3.554015      9.938567
  H      -3.023972     -5.529972      9.899538
  N      -4.404581     -3.099220      4.952075
  N      -4.727707     -2.125727      5.627975
  H      -5.724316     -2.164824      5.912372
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.164115461693
  N      -2.519836     -3.828582      2.686364
  C      -2.138813     -4.657862      1.538621
  C      -2.245328     -6.126445      1.923502
  N      -3.485128     -6.372971      2.709330
  C      -4.673841     -6.619618      1.856578
  C      -5.941134     -6.454288      2.684182
  N      -5.806742     -5.292386      3.566317
  Mo     -3.956395     -4.507596      3.907710
  N      -3.025473     -5.593203      5.265403
  C      -2.508060     -6.920720      4.903097
  C      -3.287413     -7.453414      3.714995
  H      -2.610830     -7.634115      5.733573
  H      -1.426956     -6.840819      4.678416
  H      -4.277314     -7.771987      4.062877
  H      -2.782462     -8.321915      3.257871
  H      -6.792752     -6.368838      1.997344
  H      -6.127359     -7.355780      3.298442
  H      -4.661145     -5.871460      1.051293
  H      -4.624814     -7.625348      1.401712
  H      -1.103443     -4.442451      1.220859
  H      -2.785943     -4.423836      0.671307
  H      -1.395574     -6.388288      2.567774
  H      -2.214404     -6.779488      1.034896
  C      -2.054093     -2.512361      2.700480
  C      -0.698863     -2.281790      2.978930
  C      -0.199033     -0.986292      3.118314
  C       1.210516     -0.743649      3.507785
  O       1.840364      0.253935      3.222111
  C       1.866780     -1.837449      4.420051
  O       1.264848     -2.639623      5.075549
  Cl      3.636277     -1.722969      4.444693
  C      -1.042533      0.121507      2.910593
  C      -2.376598     -0.086482      2.604252
  C      -2.900989     -1.390515      2.498957
  C      -4.320098     -1.603444      2.183020
  O      -4.988914     -2.600750      2.297888
  F      -4.917290     -0.474708      1.682713
  C      -6.949563     -4.676061      4.071998
  C      -7.000598     -4.536452      5.477883
  C      -8.045047     -3.889660      6.137201
  C      -8.093159     -3.743441      7.614571
  O      -9.113030     -3.501904      8.233527
  C      -6.735176     -3.822696      8.380250
  O      -5.656439     -3.729066      7.869166
  Cl     -6.948398     -4.009415     10.136771
  C      -9.141315     -3.404930      5.391262
  C      -9.124500     -3.536794      4.018698
  C      -8.042533     -4.133248      3.326913
  C      -8.161518     -4.036706      1.860106
  O      -9.129048     -3.710250      1.227790
  F      -7.004011     -4.326002      1.172832
  C      -2.659875     -5.100612      6.528435
  C      -1.835352     -3.962840      6.591588
  C      -1.454042     -3.407384      7.815401
  C      -0.577243     -2.211324      7.919748
  O       0.178915     -2.016611      8.850146
  C      -0.727882     -1.125981      6.808661
  O      -1.572070     -1.093703      5.968335
  Cl      0.515596      0.163723      6.952065
  C      -1.868414     -4.005921      9.020363
  C      -2.695816     -5.112225      8.981028
  C      -3.115113     -5.668822      7.754787
  C      -4.137789     -6.724565      7.762821
  O      -4.732680     -7.230389      6.850353
  F      -4.462004     -7.119355      9.049076
  H      -0.059956     -3.149746      3.133354
  H      -0.642147      1.128064      3.026784
  H      -3.040544      0.764309      2.458864
  H      -6.181489     -4.987212      6.031511
  H      -9.972679     -2.923824      5.904863
  H      -9.943498     -3.139119      3.419221
  H      -1.465740     -3.541632      5.657481
  H      -1.554039     -3.573352      9.969638
  H      -3.062797     -5.546311      9.908955
  N      -4.379991     -3.080078      4.934754
  N      -4.675410     -2.084401      5.592024
  H      -5.665277     -2.103815      5.900392
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.165238557285
  N      -2.525928     -3.820379      2.684054
  C      -2.142456     -4.649210      1.537336
  C      -2.239388     -6.116872      1.927711
  N      -3.476736     -6.369693      2.713790
  C      -4.666001     -6.609068      1.860931
  C      -5.932019     -6.449937      2.690169
  N      -5.801843     -5.285593      3.568502
  Mo     -3.946225     -4.511650      3.908985
  N      -3.019477     -5.591994      5.270453
  C      -2.493092     -6.913459      4.902894
  C      -3.276627     -7.449164      3.718787
  H      -2.582191     -7.629090      5.732817
  H      -1.414814     -6.822880      4.669016
  H      -4.265502     -7.767525      4.069831
  H      -2.771896     -8.317954      3.261962
  H      -6.785452     -6.371842      2.004580
  H      -6.111068     -7.351006      3.307200
  H      -4.654037     -5.853282      1.062766
  H      -4.617929     -7.610405      1.396450
  H      -1.108428     -4.429629      1.218445
  H      -2.792306     -4.419613      0.671305
  H      -1.387955     -6.369676      2.573381
  H      -2.202779     -6.773039      1.041611
  C      -2.064634     -2.502586      2.701227
  C      -0.707223     -2.273538      2.971088
  C      -0.207820     -0.979562      3.123380
  C       1.209203     -0.739111      3.486299
  O       1.827470      0.268093      3.208147
  C       1.892422     -1.848485      4.356424
  O       1.311519     -2.651682      5.029272
  Cl      3.663523     -1.750552      4.306849
  C      -1.056591      0.129033      2.943861
  C      -2.391937     -0.077558      2.643029
  C      -2.913960     -1.380863      2.516454
  C      -4.329104     -1.590289      2.176152
  O      -4.997984     -2.589767      2.258874
  F      -4.914641     -0.454233      1.675640
  C      -6.947222     -4.674583      4.074049
  C      -6.998875     -4.530005      5.479375
  C      -8.047693     -3.888404      6.136720
  C      -8.098030     -3.733472      7.612254
  O      -9.117279     -3.486020      8.229163
  C      -6.739790     -3.806965      8.381697
  O      -5.661334     -3.706599      7.873362
  Cl     -6.957342     -3.999326     10.136288
  C      -9.147856     -3.415421      5.388821
  C      -9.132558     -3.556616      4.017137
  C      -8.047295     -4.148928      3.327570
  C      -8.174513     -4.073869      1.859713
  O      -9.158102     -3.800103      1.227411
  F      -7.031679     -4.409651      1.170226
  C      -2.672243     -5.099973      6.537372
  C      -1.852045     -3.959391      6.609703
  C      -1.480676     -3.406201      7.837242
  C      -0.586933     -2.223609      7.953428
  O       0.140182     -2.030538      8.907372
  C      -0.664982     -1.156576      6.818201
  O      -1.477403     -1.113214      5.947076
  Cl      0.620093      0.089886      6.975529
  C      -1.910666     -4.004592      9.037366
  C      -2.737911     -5.110316      8.988800
  C      -3.140124     -5.669985      7.757931
  C      -4.158386     -6.729445      7.753037
  O      -4.740935     -7.236307      6.833232
  F      -4.501726     -7.121033      9.035546
  H      -0.065662     -3.142384      3.109168
  H      -0.657981      1.134593      3.073697
  H      -3.058576      0.773657      2.514011
  H      -6.173300     -4.967322      6.034320
  H      -9.982471     -2.937482      5.900009
  H      -9.956849     -3.171172      3.416961
  H      -1.478995     -3.536962      5.677802
  H      -1.605555     -3.573001      9.990029
  H      -3.115896     -5.544066      9.912466
  N      -4.356976     -3.069108      4.918099
  N      -4.624984     -2.054369      5.558029
  H      -5.607987     -2.052818      5.887530
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.165906233026
  N      -2.524713     -3.822612      2.675958
  C      -2.142806     -4.656321      1.532667
  C      -2.237747     -6.121820      1.932105
  N      -3.474606     -6.372080      2.720117
  C      -4.665320     -6.610082      1.869065
  C      -5.928710     -6.451028      2.701574
  N      -5.797507     -5.279434      3.569585
  Mo     -3.938682     -4.513520      3.906157
  N      -3.015329     -5.590715      5.273815
  C      -2.484083     -6.908825      4.905058
  C      -3.273415     -7.448355      3.727626
  H      -2.563623     -7.623466      5.736754
  H      -1.408121     -6.812979      4.662816
  H      -4.261363     -7.763740      4.083820
  H      -2.771388     -8.319446      3.272162
  H      -6.785450     -6.380929      2.019277
  H      -6.101407     -7.347946      3.326386
  H      -4.655165     -5.852862      1.072231
  H      -4.618262     -7.610687      1.402902
  H      -1.109509     -4.437478      1.211091
  H      -2.795003     -4.431706      0.667293
  H      -1.385745     -6.368716      2.579289
  H      -2.200081     -6.783689      1.050266
  C      -2.064273     -2.502441      2.690610
  C      -0.704677     -2.268377      2.949039
  C      -0.206692     -0.971312      3.089000
  C       1.214696     -0.719999      3.427265
  O       1.821073      0.289610      3.131307
  C       1.919391     -1.812456      4.300136
  O       1.357815     -2.585012      5.022783
  Cl      3.689415     -1.712186      4.206322
  C      -1.059575      0.134223      2.910681
  C      -2.396357     -0.076838      2.623509
  C      -2.916458     -1.381867      2.506944
  C      -4.329336     -1.592696      2.161877
  O      -4.995615     -2.594009      2.236147
  F      -4.913014     -0.457636      1.656337
  C      -6.940872     -4.665121      4.075215
  C      -6.989587     -4.514999      5.480026
  C      -8.036610     -3.871475      6.137002
  C      -8.081891     -3.705419      7.610960
  O      -9.098334     -3.448011      8.228228
  C      -6.722342     -3.774316      8.379335
  O      -5.643765     -3.673734      7.872760
  Cl     -6.939611     -3.960427     10.134192
  C      -9.139310     -3.403558      5.389221
  C      -9.127991     -3.552525      4.018151
  C      -8.043887     -4.147001      3.328511
  C      -8.176235     -4.083250      1.860492
  O      -9.162802     -3.817905      1.229373
  F      -7.032672     -4.414376      1.170029
  C      -2.687646     -5.111206      6.549720
  C      -1.876479     -3.966443      6.640139
  C      -1.508425     -3.429759      7.875563
  C      -0.612808     -2.250803      8.007608
  O       0.109779     -2.069113      8.967363
  C      -0.691930     -1.166299      6.890637
  O      -1.529474     -1.087155      6.046707
  Cl      0.593463      0.076690      7.067182
  C      -1.938421     -4.047251      9.066312
  C      -2.762442     -5.154581      9.000252
  C      -3.157712     -5.700178      7.760463
  C      -4.166850     -6.768069      7.737594
  O      -4.736079     -7.273383      6.808681
  F      -4.506883     -7.184113      9.013381
  H      -0.059391     -3.134736      3.084851
  H      -0.662184      1.141392      3.031474
  H      -3.065903      0.772169      2.494947
  H      -6.161813     -4.947200      6.035682
  H      -9.972962     -2.923290      5.899823
  H      -9.954928     -3.171920      3.418513
  H      -1.505763     -3.529984      5.714066
  H      -1.636371     -3.628340     10.025570
  H      -3.140955     -5.602683      9.916833
  N      -4.342115     -3.061940      4.904501
  N      -4.595626     -2.035918      5.532332
  H      -5.574989     -2.020087      5.873755
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.165884792082
  N      -2.522959     -3.811844      2.676256
  C      -2.137847     -4.646383      1.533378
  C      -2.227410     -6.111958      1.937104
  N      -3.465118     -6.364995      2.725846
  C      -4.655278     -6.606921      1.873032
  C      -5.919150     -6.453281      2.706716
  N      -5.791921     -5.276110      3.569634
  Mo     -3.934735     -4.507765      3.909021
  N      -3.010534     -5.583392      5.279670
  C      -2.471477     -6.899428      4.911004
  C      -3.260617     -7.441995      3.734309
  H      -2.545175     -7.614819      5.743085
  H      -1.396497     -6.797364      4.666176
  H      -4.247332     -7.758729      4.091928
  H      -2.757346     -8.312292      3.278722
  H      -6.778476     -6.390998      2.025778
  H      -6.084757     -7.348566      3.336232
  H      -4.647964     -5.847864      1.077904
  H      -4.604233     -7.606282      1.404895
  H      -1.105479     -4.424555      1.211294
  H      -2.791221     -4.426506      0.667681
  H      -1.374920     -6.352699      2.585917
  H      -2.186330     -6.777040      1.057714
  C      -2.063341     -2.490539      2.696927
  C      -0.702253     -2.252560      2.945297
  C      -0.207771     -0.953850      3.084182
  C       1.221201     -0.697420      3.392631
  O       1.808424      0.325989      3.101736
  C       1.974224     -1.818367      4.207879
  O       1.446833     -2.618882      4.926485
  Cl      3.767063     -1.763378      3.995855
  C      -1.068267      0.149917      2.922938
  C      -2.405985     -0.064426      2.646143
  C      -2.920824     -1.371208      2.524955
  C      -4.331973     -1.585925      2.178438
  O      -4.993132     -2.592015      2.241458
  F      -4.919983     -0.451584      1.682827
  C      -6.937523     -4.665469      4.075847
  C      -6.986326     -4.514619      5.480442
  C      -8.036675     -3.875811      6.135649
  C      -8.080324     -3.706516      7.608314
  O      -9.096683     -3.450818      8.226188
  C      -6.721209     -3.772310      8.376406
  O      -5.641005     -3.660201      7.876933
  Cl     -6.942979     -3.964245     10.130763
  C      -9.142741     -3.414488      5.386815
  C      -9.132480     -3.566876      4.015590
  C      -8.045621     -4.157851      3.327355
  C      -8.182128     -4.105348      1.858107
  O      -9.172894     -3.851784      1.225304
  F      -7.036272     -4.430883      1.170159
  C      -2.707695     -5.107296      6.565963
  C      -1.899658     -3.959635      6.672213
  C      -1.545474     -3.427344      7.914567
  C      -0.638109     -2.256155      8.057138
  O       0.056694     -2.065513      9.045043
  C      -0.654554     -1.198016      6.891946
  O      -1.458271     -1.129271      6.004519
  Cl      0.676353      0.009176      7.044109
  C      -1.995614     -4.045480      9.098762
  C      -2.820387     -5.154034      9.017129
  C      -3.195289     -5.701066      7.768290
  C      -4.200815     -6.775002      7.725565
  O      -4.747350     -7.289832      6.784699
  F      -4.558599     -7.198078      8.994112
  H      -0.052537     -3.117084      3.071055
  H      -0.674142      1.158041      3.043482
  H      -3.080065      0.783045      2.527832
  H      -6.156349     -4.942441      6.037835
  H      -9.978741     -2.937272      5.896523
  H      -9.963199     -3.193106      3.415073
  H      -1.521724     -3.516720      5.751464
  H      -1.706024     -3.628666     10.064561
  H      -3.213044     -5.603876      9.927928
  N      -4.340148     -3.055984      4.908040
  N      -4.591481     -2.025043      5.532571
  H      -5.568817     -2.005846      5.882082
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.166407739666
  N      -2.523281     -3.808277      2.678516
  C      -2.133791     -4.645786      1.537721
  C      -2.222575     -6.110798      1.947545
  N      -3.463600     -6.363035      2.734065
  C      -4.652443     -6.603488      1.876352
  C      -5.917227     -6.452783      2.709201
  N      -5.792994     -5.268425      3.564217
  Mo     -3.933802     -4.506965      3.911530
  N      -3.015438     -5.583644      5.288398
  C      -2.468299     -6.896733      4.917559
  C      -3.261148     -7.441378      3.743865
  H      -2.530953     -7.613023      5.750261
  H      -1.395623     -6.786805      4.664907
  H      -4.247906     -7.754688      4.104004
  H      -2.760179     -8.313419      3.288641
  H      -6.778174     -6.399429      2.028881
  H      -6.076615     -7.344287      3.345550
  H      -4.644206     -5.840180      1.085292
  H      -4.599919     -7.600705      1.403576
  H      -1.100816     -4.423976      1.217768
  H      -2.785847     -4.429655      0.670232
  H      -1.371999     -6.345716      2.600964
  H      -2.176637     -6.780625      1.071869
  C      -2.060518     -2.487377      2.709644
  C      -0.697402     -2.249634      2.952312
  C      -0.203152     -0.950756      3.095116
  C       1.231327     -0.689935      3.378935
  O       1.795976      0.355400      3.113439
  C       2.021789     -1.831763      4.138669
  O       1.525417     -2.654215      4.853713
  Cl      3.810057     -1.763731      3.870594
  C      -1.067943      0.153095      2.952904
  C      -2.406685     -0.060321      2.682826
  C      -2.920103     -1.366584      2.551235
  C      -4.328837     -1.579541      2.193427
  O      -4.988188     -2.589726      2.234145
  F      -4.914968     -0.441153      1.706784
  C      -6.939720     -4.658753      4.068860
  C      -6.991494     -4.508482      5.472671
  C      -8.045244     -3.874971      6.125434
  C      -8.088799     -3.702693      7.596461
  O      -9.104255     -3.442552      8.213567
  C      -6.732008     -3.769171      8.366563
  O      -5.648585     -3.643422      7.878929
  Cl     -6.963196     -3.973457     10.118544
  C      -9.151607     -3.418352      5.374566
  C      -9.139279     -3.572887      4.003473
  C      -8.049814     -4.161220      3.317626
  C      -8.186647     -4.119039      1.848270
  O      -9.175894     -3.874024      1.215898
  F      -7.034543     -4.433862      1.167064
  C      -2.726344     -5.107062      6.577454
  C      -1.931170     -3.948416      6.679842
  C      -1.564669     -3.422381      7.918224
  C      -0.657948     -2.250717      8.052043
  O       0.038206     -2.051420      9.029007
  C      -0.665318     -1.210513      6.883865
  O      -1.479765     -1.139086      6.021861
  Cl      0.689469     -0.031862      7.001906
  C      -1.999399     -4.051881      9.103321
  C      -2.820906     -5.165221      9.025871
  C      -3.202038     -5.711132      7.780627
  C      -4.198832     -6.796517      7.742919
  O      -4.748634     -7.311695      6.805472
  F      -4.551543     -7.222974      9.012378
  H      -0.045552     -3.114301      3.069415
  H      -0.674566      1.160716      3.078941
  H      -3.082847      0.787468      2.576823
  H      -6.161472     -4.931504      6.032288
  H      -9.989722     -2.943182      5.882344
  H      -9.971040     -3.204145      3.401701
  H      -1.574822     -3.491106      5.754969
  H      -1.702436     -3.638685     10.066422
  H      -3.203595     -5.622081      9.937461
  N      -4.339464     -3.047636      4.905448
  N      -4.577927     -2.005764      5.520981
  H      -5.552337     -1.971710      5.883250
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.166953701633
  N      -2.520149     -3.802829      2.675158
  C      -2.125554     -4.647880      1.539322
  C      -2.214816     -6.110767      1.959535
  N      -3.460929     -6.357789      2.742108
  C      -4.647293     -6.596607      1.876918
  C      -5.913711     -6.447710      2.707581
  N      -5.792517     -5.255605      3.554757
  Mo     -3.931276     -4.500240      3.911463
  N      -3.018915     -5.577640      5.296203
  C      -2.469074     -6.891242      4.927830
  C      -3.264992     -7.437223      3.755429
  H      -2.526042     -7.606034      5.762135
  H      -1.397823     -6.778524      4.670661
  H      -4.253528     -7.743235      4.116898
  H      -2.768406     -8.313263      3.302297
  H      -6.776025     -6.403522      2.027782
  H      -6.067153     -7.334792      3.351273
  H      -4.636354     -5.828956      1.090093
  H      -4.593233     -7.591874      1.399867
  H      -1.091568     -4.427772      1.221444
  H      -2.775264     -4.438046      0.668589
  H      -1.367608     -6.338521      2.619786
  H      -2.163528     -6.788239      1.089862
  C      -2.053490     -2.483128      2.708669
  C      -0.687531     -2.247386      2.938402
  C      -0.189352     -0.949964      3.066163
  C       1.249880     -0.684893      3.323104
  O       1.794065      0.378432      3.081854
  C       2.059592     -1.823957      4.057847
  O       1.582020     -2.646593      4.785951
  Cl      3.817944     -1.665799      3.841442
  C      -1.056168      0.152944      2.933305
  C      -2.398098     -0.058200      2.680813
  C      -2.913939     -1.361680      2.556844
  C      -4.322226     -1.571886      2.201356
  O      -4.979814     -2.584404      2.228622
  F      -4.908321     -0.429527      1.726543
  C      -6.941319     -4.651122      4.063378
  C      -6.990975     -4.509322      5.466584
  C      -8.050881     -3.892177      6.125851
  C      -8.087078     -3.729107      7.597705
  O      -9.099429     -3.471266      8.221891
  C      -6.728092     -3.804477      8.362385
  O      -5.641933     -3.654510      7.882807
  Cl     -6.960211     -4.045763     10.110641
  C      -9.163969     -3.440388      5.380452
  C      -9.153431     -3.587633      4.008678
  C      -8.059573     -4.163796      3.316847
  C      -8.204511     -4.124180      1.847660
  O      -9.203553     -3.896088      1.220646
  F      -7.046009     -4.416407      1.163490
  C      -2.750395     -5.096634      6.589140
  C      -1.955965     -3.939136      6.696920
  C      -1.585797     -3.422526      7.937209
  C      -0.658924     -2.265978      8.076403
  O       0.016081     -2.065075      9.070956
  C      -0.616104     -1.238276      6.892639
  O      -1.418720     -1.150352      6.020214
  Cl      0.782421     -0.103978      7.011327
  C      -2.027810     -4.054223      9.119100
  C      -2.859164     -5.157866      9.036097
  C      -3.235673     -5.699498      7.788308
  C      -4.236373     -6.777711      7.742280
  O      -4.782198     -7.284874      6.800015
  F      -4.611028     -7.190334      9.009271
  H      -0.035809     -3.112962      3.055005
  H      -0.660696      1.158904      3.051464
  H      -3.074729      0.789812      2.581906
  H      -6.154581     -4.927096      6.022589
  H     -10.005696     -2.974892      5.892535
  H      -9.991193     -3.223989      3.411326
  H      -1.604750     -3.477124      5.772836
  H      -1.729999     -3.648189     10.084196
  H      -3.250246     -5.613028      9.945156
  N      -4.335163     -3.033484      4.902624
  N      -4.570203     -2.003167      5.522180
  H      -5.537589     -1.973488      5.888798
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.167046368709
  N      -2.519045     -3.795175      2.695525
  C      -2.110118     -4.645299      1.567823
  C      -2.204182     -6.107411      1.990134
  N      -3.461726     -6.349246      2.756728
  C      -4.638621     -6.578951      1.872492
  C      -5.912258     -6.436298      2.693389
  N      -5.799275     -5.243055      3.544296
  Mo     -3.938525     -4.497455      3.927100
  N      -3.037357     -5.584957      5.315086
  C      -2.494876     -6.902950      4.948440
  C      -3.285983     -7.438516      3.766111
  H      -2.557151     -7.619454      5.780020
  H      -1.423270     -6.793636      4.696852
  H      -4.280834     -7.733093      4.119101
  H      -2.795772     -8.317727      3.312591
  H      -6.770627     -6.396141      2.010250
  H      -6.064421     -7.323241      3.336093
  H      -4.618015     -5.799578      1.096855
  H      -4.580657     -7.568848      1.383771
  H      -1.073296     -4.427148      1.260793
  H      -2.750108     -4.438080      0.689736
  H      -1.366876     -6.331780      2.663514
  H      -2.141136     -6.788299      1.124190
  C      -2.050251     -2.478525      2.724389
  C      -0.682642     -2.244822      2.942308
  C      -0.176679     -0.950669      3.027536
  C       1.263373     -0.679204      3.258428
  O       1.815728      0.358083      2.971572
  C       2.062149     -1.756717      4.036230
  O       1.591990     -2.556791      4.792956
  Cl      3.814220     -1.606967      3.760206
  C      -1.040027      0.147858      2.878104
  C      -2.387189     -0.060816      2.653207
  C      -2.909875     -1.359630      2.560687
  C      -4.320979     -1.568467      2.222076
  O      -4.975987     -2.580717      2.245735
  F      -4.910900     -0.420955      1.767751
  C      -6.953573     -4.648343      4.056061
  C      -7.014264     -4.519853      5.459122
  C      -8.085488     -3.917562      6.115307
  C      -8.131677     -3.766401      7.585807
  O      -9.142758     -3.496893      8.206253
  C      -6.776074     -3.840836      8.356839
  O      -5.684599     -3.658087      7.900449
  Cl     -7.022766     -4.140443     10.097987
  C      -9.193413     -3.464523      5.368663
  C      -9.171444     -3.600320      3.997538
  C      -8.070360     -4.166450      3.309691
  C      -8.201539     -4.119947      1.843247
  O      -9.193910     -3.893977      1.213523
  F      -7.033360     -4.388183      1.167175
  C      -2.762205     -5.091653      6.597289
  C      -1.962560     -3.944596      6.694429
  C      -1.565909     -3.440219      7.929501
  C      -0.614422     -2.305687      8.067170
  O       0.050627     -2.113323      9.066486
  C      -0.561882     -1.254420      6.916878
  O      -1.380412     -1.113223      6.064843
  Cl      0.853328     -0.145217      7.085417
  C      -1.992189     -4.074769      9.113768
  C      -2.838708     -5.157307      9.040733
  C      -3.234408     -5.687606      7.799692
  C      -4.241458     -6.748219      7.759147
  O      -4.783252     -7.255461      6.816122
  F      -4.621273     -7.149727      9.027021
  H      -0.034004     -3.110020      3.076901
  H      -0.638726      1.151387      2.969485
  H      -3.061379      0.786065      2.548679
  H      -6.180594     -4.936853      6.014480
  H     -10.039884     -3.006401      5.879157
  H     -10.004219     -3.234963      3.399294
  H      -1.630697     -3.488265      5.766548
  H      -1.674818     -3.681043     10.074116
  H      -3.224181     -5.607848      9.952302
  N      -4.343615     -3.041519      4.920933
  N      -4.570612     -1.986594      5.528070
  H      -5.538583     -1.931782      5.909217
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.167128939396
  N      -2.513478     -3.791175      2.702216
  C      -2.098153     -4.647829      1.581601
  C      -2.204035     -6.108855      2.003850
  N      -3.469100     -6.341354      2.760689
  C      -4.639271     -6.569310      1.866089
  C      -5.918921     -6.416192      2.674307
  N      -5.807109     -5.223924      3.527996
  Mo     -3.947017     -4.483441      3.928808
  N      -3.052769     -5.579061      5.321311
  C      -2.523967     -6.903251      4.960291
  C      -3.308022     -7.432801      3.771015
  H      -2.599405     -7.616859      5.792146
  H      -1.449968     -6.804646      4.717620
  H      -4.307944     -7.719479      4.116356
  H      -2.820882     -8.314861      3.320107
  H      -6.770584     -6.370521      1.985112
  H      -6.082184     -7.300850      3.315872
  H      -4.606737     -5.791746      1.089656
  H      -4.581675     -7.560739      1.381519
  H      -1.057634     -4.435758      1.283326
  H      -2.729273     -4.439026      0.697497
  H      -1.374090     -6.336893      2.685003
  H      -2.138599     -6.791588      1.139718
  C      -2.035360     -2.479988      2.732134
  C      -0.667626     -2.257212      2.960201
  C      -0.151894     -0.965507      3.064558
  C       1.283539     -0.707945      3.323597
  O       1.856732      0.321005      3.048021
  C       2.072074     -1.821926      4.066783
  O       1.594080     -2.637933      4.792958
  Cl      3.836700     -1.727728      3.759386
  C      -1.003632      0.143343      2.915435
  C      -2.351749     -0.055605      2.675504
  C      -2.886974     -1.354217      2.568270
  C      -4.302678     -1.555647      2.229640
  O      -4.964415     -2.565765      2.255119
  F      -4.891897     -0.401475      1.786432
  C      -6.964440     -4.635947      4.043166
  C      -7.024446     -4.522581      5.446094
  C      -8.099585     -3.937006      6.113248
  C      -8.138323     -3.809757      7.587536
  O      -9.145595     -3.546076      8.218613
  C      -6.783808     -3.926356      8.352065
  O      -5.690006     -3.730550      7.901676
  Cl     -7.031093     -4.302237     10.079863
  C      -9.210556     -3.478547      5.375048
  C      -9.188793     -3.598231      4.002653
  C      -8.084510     -4.150954      3.305159
  C      -8.220568     -4.090092      1.839536
  O      -9.226149     -3.875229      1.212286
  F      -7.050789     -4.333394      1.150581
  C      -2.755116     -5.077509      6.592178
  C      -1.967798     -3.918984      6.668492
  C      -1.567555     -3.388142      7.892317
  C      -0.645461     -2.232904      8.004116
  O       0.030153     -2.012408      8.982362
  C      -0.621230     -1.209033      6.834255
  O      -1.449210     -1.090777      5.990410
  Cl      0.782399     -0.095210      6.950435
  C      -1.969880     -4.012764      9.087911
  C      -2.796557     -5.114779      9.035500
  C      -3.199809     -5.669183      7.805280
  C      -4.187509     -6.754294      7.786702
  O      -4.721766     -7.297222      6.853297
  F      -4.547400     -7.147582      9.063095
  H      -0.027211     -3.127766      3.099326
  H      -0.593377      1.147214      3.022210
  H      -3.018167      0.798744      2.575270
  H      -6.187150     -4.941915      5.995549
  H     -10.059040     -3.030450      5.892470
  H     -10.024844     -3.229928      3.410565
  H      -1.655836     -3.468200      5.733062
  H      -1.650224     -3.597765     10.040655
  H      -3.163657     -5.560189      9.955563
  N      -4.353745     -3.030129      4.924044
  N      -4.606555     -2.021004      5.553869
  H      -5.573335     -1.999861      5.910820
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.166964021802
  N      -2.511854     -3.800042      2.671098
  C      -2.108552     -4.660894      1.551715
  C      -2.213210     -6.118596      1.981025
  N      -3.469918     -6.345451      2.751560
  C      -4.648918     -6.580633      1.871385
  C      -5.921930     -6.418865      2.688168
  N      -5.800587     -5.224329      3.531655
  Mo     -3.934983     -4.483482      3.912966
  N      -3.030933     -5.575142      5.302449
  C      -2.506589     -6.897460      4.942893
  C      -3.297828     -7.430655      3.763221
  H      -2.578434     -7.607179      5.777642
  H      -1.433202     -6.800760      4.694020
  H      -4.293975     -7.716979      4.118481
  H      -2.814309     -8.312832      3.310152
  H      -6.778252     -6.373147      2.005304
  H      -6.083890     -7.298650      3.336859
  H      -4.622487     -5.810291      1.089331
  H      -4.594269     -7.574510      1.394774
  H      -1.069889     -4.451083      1.242777
  H      -2.748231     -4.454707      0.673192
  H      -1.377282     -6.344436      2.655330
  H      -2.157995     -6.805567      1.120345
  C      -2.032169     -2.489649      2.697858
  C      -0.664826     -2.265218      2.926813
  C      -0.156080     -0.969548      3.078855
  C       1.270340     -0.713006      3.373100
  O       1.834089      0.345589      3.165468
  C       2.072397     -1.888359      4.034405
  O       1.599918     -2.720172      4.742046
  Cl      3.820129     -1.746697      3.787217
  C      -1.009601      0.144868      2.955212
  C      -2.355092     -0.056609      2.696377
  C      -2.886887     -1.361566      2.554563
  C      -4.302877     -1.564577      2.215943
  O      -4.958257     -2.575861      2.243252
  F      -4.900322     -0.409093      1.791198
  C      -6.952157     -4.633631      4.050708
  C      -6.999358     -4.501186      5.456743
  C      -8.064561     -3.902657      6.123546
  C      -8.087329     -3.748759      7.598665
  O      -9.086739     -3.468394      8.235587
  C      -6.730588     -3.868413      8.357417
  O      -5.640140     -3.675074      7.901619
  Cl     -6.965570     -4.255778     10.085283
  C      -9.181725     -3.455418      5.384145
  C      -9.175617     -3.598221      4.010102
  C      -8.079055     -4.160265      3.312271
  C      -8.228120     -4.122031      1.842760
  O      -9.233625     -3.909971      1.216155
  F      -7.065112     -4.369112      1.146202
  C      -2.748530     -5.087698      6.584025
  C      -1.986199     -3.902412      6.683947
  C      -1.624669     -3.357599      7.920299
  C      -0.744872     -2.170290      8.048141
  O      -0.104609     -1.907321      9.047972
  C      -0.686383     -1.197437      6.829173
  O      -1.474130     -1.126379      5.933211
  Cl      0.723886     -0.102775      6.913861
  C      -2.031999     -3.998881      9.108389
  C      -2.818270     -5.143906      9.032730
  C      -3.190033     -5.709753      7.788732
  C      -4.145335     -6.837580      7.749507
  O      -4.665654     -7.379701      6.807627
  F      -4.518075     -7.242661      9.018721
  H      -0.022189     -3.135039      3.052039
  H      -0.602550      1.153434      3.096368
  H      -3.024260      0.799966      2.617194
  H      -6.159740     -4.913468      6.011931
  H     -10.023167     -2.998511      5.902055
  H     -10.018486     -3.240653      3.416712
  H      -1.669108     -3.434738      5.755211
  H      -1.741286     -3.571685     10.072593
  H      -3.184486     -5.610166      9.945756
  N      -4.319367     -3.017542      4.916295
  N      -4.548722     -1.976226      5.540762
  H      -5.517777     -1.932232      5.924314
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.167995729107
  N      -2.512465     -3.793763      2.673132
  C      -2.106289     -4.656723      1.557682
  C      -2.204683     -6.112179      1.993594
  N      -3.461959     -6.340706      2.761787
  C      -4.636589     -6.580772      1.879800
  C      -5.911819     -6.420805      2.691598
  N      -5.795825     -5.224392      3.532072
  Mo     -3.933906     -4.478626      3.915258
  N      -3.030819     -5.564108      5.311607
  C      -2.501084     -6.883721      4.954019
  C      -3.288425     -7.421979      3.775888
  H      -2.571115     -7.592782      5.789358
  H      -1.427496     -6.782756      4.705712
  H      -4.284042     -7.710579      4.130506
  H      -2.801430     -8.303480      3.325749
  H      -6.766516     -6.378337      2.005659
  H      -6.073900     -7.299805      3.341825
  H      -4.609420     -5.812207      1.096336
  H      -4.577544     -7.574850      1.405902
  H      -1.068647     -4.443269      1.247856
  H      -2.747164     -4.456970      0.678458
  H      -1.369025     -6.331046      2.670785
  H      -2.145013     -6.803071      1.136185
  C      -2.038832     -2.479600      2.693024
  C      -0.670237     -2.247218      2.905375
  C      -0.167186     -0.948313      3.044762
  C       1.265559     -0.681663      3.307761
  O       1.808958      0.389715      3.100945
  C       2.101121     -1.857989      3.939432
  O       1.656531     -2.690725      4.671582
  Cl      3.852038     -1.716100      3.617997
  C      -1.029351      0.160701      2.926617
  C      -2.375075     -0.048429      2.681222
  C      -2.899466     -1.355448      2.549257
  C      -4.313349     -1.563719      2.210541
  O      -4.962631     -2.577331      2.235470
  F      -4.915654     -0.412500      1.780212
  C      -6.951361     -4.637827      4.046295
  C      -7.001217     -4.501457      5.451887
  C      -8.070526     -3.906380      6.115298
  C      -8.094846     -3.747620      7.590482
  O      -9.095124     -3.465067      8.225105
  C      -6.740416     -3.870135      8.352895
  O      -5.648806     -3.670582      7.901767
  Cl     -6.979035     -4.270582     10.076341
  C      -9.189577     -3.467072      5.371868
  C      -9.180665     -3.613954      3.997858
  C      -8.079960     -4.172936      3.303954
  C      -8.224725     -4.139917      1.834534
  O      -9.224098     -3.928057      1.205090
  F      -7.061837     -4.394364      1.143564
  C      -2.763679     -5.084852      6.602022
  C      -1.981417     -3.917767      6.718678
  C      -1.616292     -3.394170      7.963418
  C      -0.705383     -2.228220      8.107773
  O      -0.069203     -1.990794      9.119622
  C      -0.614695     -1.235779      6.901560
  O      -1.417729     -1.111589      6.028051
  Cl      0.831660     -0.173484      7.008087
  C      -2.043668     -4.039185      9.143966
  C      -2.852921     -5.162989      9.052743
  C      -3.228280     -5.705192      7.800447
  C      -4.211155     -6.798175      7.750022
  O      -4.748612     -7.303284      6.805212
  F      -4.598789     -7.200509      9.015341
  H      -0.021367     -3.113161      3.022381
  H      -0.626762      1.170251      3.053913
  H      -3.049596      0.803637      2.600303
  H      -6.158959     -4.907005      6.010941
  H     -10.034635     -3.012947      5.886711
  H     -10.025352     -3.262984      3.401410
  H      -1.644031     -3.454162      5.795331
  H      -1.749127     -3.630672     10.114489
  H      -3.235678     -5.629410      9.960289
  N      -4.322021     -3.008932      4.912007
  N      -4.547336     -1.968721      5.533418
  H      -5.512489     -1.924161      5.917379
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.168582229931
  N      -2.511566     -3.784769      2.696681
  C      -2.098846     -4.646948      1.583280
  C      -2.196743     -6.102025      2.019068
  N      -3.459514     -6.331461      2.777661
  C      -4.626315     -6.566521      1.884308
  C      -5.907013     -6.409924      2.686702
  N      -5.797713     -5.214199      3.530454
  Mo     -3.938404     -4.473042      3.931441
  N      -3.045609     -5.561722      5.333090
  C      -2.509782     -6.879721      4.972242
  C      -3.293071     -7.415844      3.789916
  H      -2.578734     -7.593389      5.804837
  H      -1.435645     -6.774241      4.726220
  H      -4.290604     -7.704017      4.139736
  H      -2.804957     -8.296939      3.340158
  H      -6.757025     -6.367706      1.994429
  H      -6.072722     -7.290695      3.334143
  H      -4.592450     -5.793085      1.104841
  H      -4.564164     -7.558745      1.405483
  H      -1.060251     -4.432266      1.278609
  H      -2.735638     -4.447918      0.700870
  H      -1.365659     -6.318583      2.702809
  H      -2.129254     -6.793495      1.162446
  C      -2.038413     -2.470526      2.713459
  C      -0.666913     -2.238941      2.905879
  C      -0.159650     -0.942163      3.009552
  C       1.282483     -0.671508      3.227232
  O       1.803656      0.412506      3.029048
  C       2.126383     -1.811708      3.883191
  O       1.701997     -2.653781      4.618287
  Cl      3.867818     -1.662429      3.517056
  C      -1.024136      0.162812      2.886770
  C      -2.372904     -0.045335      2.667963
  C      -2.898691     -1.347389      2.565170
  C      -4.312921     -1.553544      2.230087
  O      -4.962377     -2.569191      2.242856
  F      -4.914513     -0.400582      1.795335
  C      -6.958439     -4.634072      4.040276
  C      -7.019662     -4.505493      5.444523
  C      -8.098199     -3.920798      6.103159
  C      -8.135111     -3.770230      7.576728
  O      -9.136375     -3.477142      8.203576
  C      -6.786858     -3.899479      8.348522
  O      -5.692377     -3.681515      7.914709
  Cl     -7.040469     -4.335138     10.060907
  C      -9.214687     -3.485146      5.356054
  C      -9.194098     -3.624446      3.983155
  C      -8.084309     -4.172434      3.294699
  C      -8.216811     -4.131269      1.827508
  O      -9.217067     -3.935548      1.193555
  F      -7.044527     -4.365578      1.147445
  C      -2.780692     -5.080639      6.622546
  C      -1.990407     -3.923199      6.735867
  C      -1.607827     -3.413595      7.977571
  C      -0.675801     -2.264142      8.120009
  O      -0.049388     -2.030964      9.139045
  C      -0.565040     -1.268981      6.920601
  O      -1.374216     -1.116363      6.060982
  Cl      0.933851     -0.268175      6.992668
  C      -2.033180     -4.058668      9.158387
  C      -2.858396     -5.163815      9.071765
  C      -3.247276     -5.694302      7.823034
  C      -4.239855     -6.773324      7.778717
  O      -4.754454     -7.314361      6.833356
  F      -4.591800     -7.219950      9.042627
  H      -0.017154     -3.105030      3.019785
  H      -0.619115      1.167406      2.981108
  H      -3.047126      0.804194      2.576589
  H      -6.179298     -4.908074      6.004712
  H     -10.067146     -3.039574      5.867373
  H     -10.035637     -3.275105      3.383863
  H      -1.656441     -3.461038      5.809726
  H      -1.723556     -3.663699     10.125108
  H      -3.238770     -5.629081      9.980200
  N      -4.333878     -3.006648      4.921551
  N      -4.554533     -1.962254      5.535373
  H      -5.516476     -1.909045      5.918729
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.168666210911
  N      -2.507349     -3.773045      2.728228
  C      -2.084280     -4.632269      1.615871
  C      -2.186972     -6.089104      2.043852
  N      -3.458674     -6.318874      2.788745
  C      -4.615511     -6.544915      1.878103
  C      -5.904122     -6.390928      2.668207
  N      -5.802027     -5.199137      3.521953
  Mo     -3.946411     -4.465227      3.952143
  N      -3.065239     -5.566125      5.354302
  C      -2.529187     -6.885942      4.988304
  C      -3.305213     -7.412528      3.795136
  H      -2.603917     -7.606559      5.815759
  H      -1.453208     -6.780898      4.750194
  H      -4.306752     -7.698773      4.135489
  H      -2.817292     -8.292584      3.342971
  H      -6.747168     -6.343797      1.967866
  H      -6.077765     -7.275860      3.308373
  H      -4.571123     -5.764248      1.104685
  H      -4.550024     -7.534836      1.391786
  H      -1.043208     -4.417990      1.321550
  H      -2.712297     -4.428976      0.728061
  H      -1.363502     -6.308675      2.735755
  H      -2.110908     -6.777549      1.185376
  C      -2.029933     -2.462750      2.747863
  C      -0.656071     -2.238933      2.930010
  C      -0.138470     -0.947535      3.009236
  C       1.309531     -0.685326      3.200992
  O       1.842469      0.379772      2.972684
  C       2.160058     -1.816910      3.841028
  O       1.750611     -2.651442      4.594757
  Cl      3.895575     -1.695111      3.391571
  C      -0.997576      0.159771      2.881958
  C      -2.350272     -0.040277      2.682624
  C      -2.885121     -1.336810      2.598848
  C      -4.302883     -1.537848      2.271658
  O      -4.955625     -2.555454      2.271006
  F      -4.905644     -0.378248      1.854029
  C      -6.969720     -4.631590      4.032160
  C      -7.042991     -4.520471      5.435289
  C      -8.133408     -3.954486      6.092837
  C      -8.182404     -3.823346      7.565201
  O      -9.182602     -3.518725      8.187268
  C      -6.841889     -3.974990      8.345062
  O      -5.743762     -3.725325      7.938805
  Cl     -7.113938     -4.488004     10.034103
  C      -9.248609     -3.520490      5.346127
  C      -9.216311     -3.643694      3.974151
  C      -8.095241     -4.172325      3.287463
  C      -8.218957     -4.117131      1.821989
  O      -9.227766     -3.945588      1.183625
  F      -7.034380     -4.306106      1.147993
  C      -2.783594     -5.076601      6.633044
  C      -1.995053     -3.919755      6.727445
  C      -1.594004     -3.405847      7.957846
  C      -0.667898     -2.254129      8.082665
  O      -0.061385     -1.991120      9.106043
  C      -0.547264     -1.285628      6.865958
  O      -1.362169     -1.125277      6.014688
  Cl      0.950064     -0.297756      6.937708
  C      -2.000084     -4.044181      9.146552
  C      -2.827201     -5.142841      9.079722
  C      -3.233325     -5.679191      7.842484
  C      -4.225752     -6.754705      7.818099
  O      -4.780742     -7.258063      6.885493
  F      -4.608017     -7.127563      9.093001
  H      -0.010506     -3.108740      3.043334
  H      -0.584751      1.159482      2.955635
  H      -3.019501      0.811618      2.586012
  H      -6.204310     -4.922905      5.993116
  H     -10.109978     -3.089862      5.857114
  H     -10.056201     -3.295383      3.374780
  H      -1.681136     -3.459464      5.793332
  H      -1.675602     -3.646632     10.103521
  H      -3.193671     -5.601316      9.994756
  N      -4.348026     -3.012755      4.943317
  N      -4.571293     -1.969161      5.554989
  H      -5.533584     -1.909764      5.933713
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.169007604059
  N      -2.506900     -3.772175      2.721137
  C      -2.081192     -4.639182      1.616790
  C      -2.184042     -6.091867      2.055583
  N      -3.457781     -6.315572      2.797228
  C      -4.611220     -6.541727      1.883868
  C      -5.901800     -6.382282      2.668119
  N      -5.799973     -5.188905      3.517121
  Mo     -3.943619     -4.458137      3.949586
  N      -3.065643     -5.554563      5.358265
  C      -2.534530     -6.875344      4.999090
  C      -3.310477     -7.404416      3.808195
  H      -2.612548     -7.591204      5.828964
  H      -1.458005     -6.774568      4.762434
  H      -4.313985     -7.684962      4.148598
  H      -2.825480     -8.288549      3.360435
  H      -6.742426     -6.334835      1.964284
  H      -6.080380     -7.264529      3.310817
  H      -4.561643     -5.763755      1.108832
  H      -4.545492     -7.532511      1.400767
  H      -1.039811     -4.425885      1.322139
  H      -2.708054     -4.442684      0.726588
  H      -1.362799     -6.305314      2.752027
  H      -2.105244     -6.787322      1.203066
  C      -2.031452     -2.460695      2.732764
  C      -0.656890     -2.233681      2.909977
  C      -0.141404     -0.940410      2.997527
  C       1.303649     -0.674513      3.193766
  O       1.841804      0.385648      2.963095
  C       2.172889     -1.831715      3.765922
  O       1.787925     -2.664692      4.535536
  Cl      3.892732     -1.700329      3.266961
  C      -1.002096      0.166765      2.878939
  C      -2.354916     -0.036218      2.679301
  C      -2.888754     -1.335303      2.588068
  C      -4.305790     -1.537253      2.261640
  O      -4.952843     -2.555061      2.257471
  F      -4.914962     -0.375695      1.865281
  C      -6.969468     -4.627903      4.027784
  C      -7.039862     -4.513100      5.431364
  C      -8.133379     -3.955922      6.090688
  C      -8.175126     -3.820882      7.564401
  O      -9.169169     -3.503022      8.191293
  C      -6.838479     -4.003325      8.342471
  O      -5.739258     -3.732689      7.950088
  Cl     -7.114922     -4.583844     10.008564
  C      -9.252433     -3.529849      5.344269
  C      -9.221643     -3.655214      3.971348
  C      -8.100138     -4.180421      3.283472
  C      -8.221815     -4.131323      1.817219
  O      -9.210587     -3.935340      1.183199
  F      -7.037403     -4.326795      1.146863
  C      -2.795329     -5.067626      6.640201
  C      -2.009551     -3.908044      6.745263
  C      -1.618140     -3.394030      7.980922
  C      -0.683121     -2.248544      8.114846
  O      -0.088722     -1.988141      9.142854
  C      -0.511538     -1.291586      6.893159
  O      -1.322238     -1.085793      6.044199
  Cl      1.020284     -0.352831      6.996562
  C      -2.035337     -4.033448      9.166135
  C      -2.859147     -5.135678      9.088941
  C      -3.252653     -5.674556      7.845018
  C      -4.234824     -6.763787      7.807955
  O      -4.760368     -7.295197      6.866231
  F      -4.615703     -7.158755      9.077732
  H      -0.008913     -3.101945      3.020951
  H      -0.589880      1.169957      2.963504
  H      -3.026164      0.815730      2.591121
  H      -6.194371     -4.904823      5.991285
  H     -10.114632     -3.103089      5.856165
  H     -10.064825     -3.314075      3.372119
  H      -1.686493     -3.450682      5.814327
  H      -1.717952     -3.636468     10.128307
  H      -3.230211     -5.598532     10.000680
  N      -4.334539     -2.992237      4.937421
  N      -4.542052     -1.951972      5.551204
  H      -5.499206     -1.886531      5.937118
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.169030880471
  N      -2.503920     -3.772900      2.698613
  C      -2.081034     -4.648658      1.601254
  C      -2.182837     -6.096400      2.053553
  N      -3.454688     -6.313214      2.799174
  C      -4.608830     -6.550460      1.892456
  C      -5.897788     -6.384272      2.677105
  N      -5.794518     -5.184223      3.513139
  Mo     -3.938181     -4.446577      3.934452
  N      -3.059003     -5.532411      5.351884
  C      -2.531149     -6.853834      5.003296
  C      -3.306330     -7.391547      3.818614
  H      -2.612708     -7.561980      5.837589
  H      -1.453888     -6.757236      4.768274
  H      -4.309647     -7.669734      4.161971
  H      -2.821756     -8.279305      3.377533
  H      -6.739093     -6.342017      1.973004
  H      -6.077053     -7.260925      3.327942
  H      -4.561228     -5.783253      1.108336
  H      -4.541612     -7.545339      1.421559
  H      -1.040377     -4.436618      1.301183
  H      -2.710488     -4.460285      0.710987
  H      -1.360056     -6.303581      2.750041
  H      -2.106357     -6.799842      1.207575
  C      -2.031615     -2.458920      2.700235
  C      -0.657649     -2.224002      2.878938
  C      -0.150367     -0.925600      2.991120
  C       1.288032     -0.652791      3.211033
  O       1.809385      0.436331      3.051231
  C       2.166856     -1.835804      3.729491
  O       1.797083     -2.719639      4.436840
  Cl      3.875339     -1.695493      3.219455
  C      -1.015640      0.181258      2.884957
  C      -2.366041     -0.029437      2.670508
  C      -2.893884     -1.335184      2.560283
  C      -4.310026     -1.542754      2.233141
  O      -4.948946     -2.561775      2.233903
  F      -4.930381     -0.384103      1.851499
  C      -6.963880     -4.625465      4.022497
  C      -7.025024     -4.494189      5.428175
  C      -8.118798     -3.938679      6.087106
  C      -8.148596     -3.781632      7.561919
  O      -9.136879     -3.449342      8.192101
  C      -6.812576     -3.973961      8.338187
  O      -5.715415     -3.687003      7.949540
  Cl     -7.083381     -4.590525      9.991791
  C      -9.251300     -3.537713      5.339208
  C      -9.233490     -3.685018      3.964759
  C      -8.108276     -4.200543      3.276002
  C      -8.253721     -4.177542      1.803339
  O      -9.275980     -4.053137      1.167094
  F      -7.071682     -4.342975      1.116799
  C      -2.803293     -5.055474      6.642927
  C      -2.007007     -3.904328      6.768571
  C      -1.617848     -3.408507      8.014756
  C      -0.668215     -2.272694      8.166047
  O      -0.071808     -2.032683      9.193780
  C      -0.483455     -1.292661      6.972726
  O      -1.301503     -1.041388      6.141895
  Cl      1.112423     -0.439703      7.036341
  C      -2.047474     -4.060710      9.191267
  C      -2.879221     -5.157427      9.094353
  C      -3.273758     -5.673402      7.839819
  C      -4.269680     -6.745774      7.787374
  O      -4.799899     -7.255045      6.839390
  F      -4.643042     -7.174909      9.049797
  H      -0.004910     -3.088504      2.987620
  H      -0.608199      1.190728      2.992188
  H      -3.041694      0.821522      2.592198
  H      -6.170097     -4.870688      5.993565
  H     -10.115128     -3.115627      5.851175
  H     -10.090496     -3.367307      3.363973
  H      -1.666129     -3.446349      5.844765
  H      -1.731373     -3.678699     10.162343
  H      -3.259254     -5.630337      9.999435
  N      -4.317805     -2.959283      4.918984
  N      -4.515085     -1.907476      5.530927
  H      -5.469117     -1.838773      5.930515
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.167693587921
  N      -2.498128     -3.772330      2.719426
  C      -2.078855     -4.640791      1.614525
  C      -2.183100     -6.091806      2.054728
  N      -3.454997     -6.311235      2.799738
  C      -4.608525     -6.543099      1.889709
  C      -5.899411     -6.374330      2.670932
  N      -5.794319     -5.180961      3.517213
  Mo     -3.938606     -4.447722      3.950121
  N      -3.062626     -5.544811      5.360678
  C      -2.532515     -6.865673      5.002653
  C      -3.306287     -7.395788      3.812859
  H      -2.616129     -7.581035      5.832146
  H      -1.454375     -6.768138      4.770636
  H      -4.309262     -7.677922      4.153299
  H      -2.820563     -8.280008      3.366518
  H      -6.736612     -6.321794      1.963557
  H      -6.087467     -7.254983      3.313577
  H      -4.556957     -5.775210      1.105872
  H      -4.543192     -7.538237      1.417210
  H      -1.038004     -4.429112      1.315112
  H      -2.708469     -4.443756      0.726207
  H      -1.360189     -6.307158      2.748508
  H      -2.109182     -6.788267      1.202879
  C      -2.020993     -2.460611      2.722699
  C      -0.644053     -2.232995      2.882526
  C      -0.128375     -0.937797      2.979862
  C       1.320100     -0.674057      3.161606
  O       1.826484      0.428791      3.027638
  C       2.200769     -1.846014      3.691971
  O       1.837421     -2.710306      4.434405
  Cl      3.905091     -1.715187      3.146316
  C      -0.991174      0.173498      2.882127
  C      -2.344444     -0.030081      2.686683
  C      -2.878655     -1.332664      2.588248
  C      -4.298035     -1.534498      2.271960
  O      -4.941129     -2.554784      2.266159
  F      -4.918602     -0.372239      1.894040
  C      -6.964158     -4.623091      4.025819
  C      -7.033328     -4.501823      5.430630
  C      -8.126966     -3.945318      6.088895
  C      -8.166548     -3.798747      7.563262
  O      -9.150791     -3.446449      8.188216
  C      -6.840747     -4.016480      8.346979
  O      -5.740079     -3.727312      7.972985
  Cl     -7.130331     -4.666204      9.983892
  C      -9.249645     -3.531184      5.340984
  C      -9.223281     -3.667579      3.967358
  C      -8.099062     -4.185093      3.280206
  C      -8.226925     -4.140904      1.811161
  O      -9.236854     -4.001985      1.170629
  F      -7.041830     -4.308436      1.133466
  C      -2.794956     -5.069774      6.650231
  C      -2.009829     -3.906965      6.769729
  C      -1.633886     -3.391309      8.012157
  C      -0.727808     -2.223192      8.152406
  O      -0.183228     -1.912794      9.203595
  C      -0.559079     -1.289538      6.923840
  O      -1.367706     -1.099657      6.070571
  Cl      1.017199     -0.433646      6.929940
  C      -2.053314     -4.040720      9.192850
  C      -2.861656     -5.160482      9.102067
  C      -3.253875     -5.689949      7.851219
  C      -4.242783     -6.771206      7.809308
  O      -4.789513     -7.271434      6.869139
  F      -4.601063     -7.201070      9.075624
  H       0.005333     -3.101320      2.977397
  H      -0.578093      1.178756      2.970791
  H      -3.016499      0.823666      2.607401
  H      -6.186908     -4.886566      5.993852
  H     -10.112223     -3.107054      5.852562
  H     -10.070514     -3.337307      3.366369
  H      -1.678485     -3.441138      5.843586
  H      -1.747808     -3.640132     10.161518
  H      -3.234109     -5.632540     10.010176
  N      -4.318868     -2.978511      4.942829
  N      -4.519871     -1.930351      5.555447
  H      -5.479007     -1.857806      5.943990
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.169980431958
  N      -2.498975     -3.757642      2.754431
  C      -2.069538     -4.619169      1.648377
  C      -2.172308     -6.072569      2.080198
  N      -3.450169     -6.298563      2.812461
  C      -4.593678     -6.525006      1.889470
  C      -5.891650     -6.363232      2.659915
  N      -5.797182     -5.173943      3.516177
  Mo     -3.947791     -4.442084      3.971930
  N      -3.081209     -5.544367      5.382488
  C      -2.545675     -6.864791      5.020914
  C      -3.309656     -7.389290      3.820751
  H      -2.634472     -7.586817      5.845534
  H      -1.465953     -6.764478      4.797996
  H      -4.315166     -7.674257      4.150907
  H      -2.819711     -8.270900      3.374161
  H      -6.721899     -6.308010      1.944498
  H      -6.085029     -7.249288      3.293940
  H      -4.535339     -5.752091      1.109659
  H      -4.523414     -7.518147      1.411383
  H      -1.027740     -4.403975      1.357683
  H      -2.692482     -4.418725      0.756151
  H      -1.354776     -6.289291      2.780010
  H      -2.088570     -6.764478      1.225271
  C      -2.022637     -2.447884      2.761253
  C      -0.644090     -2.225490      2.906837
  C      -0.121907     -0.934917      2.983517
  C       1.333579     -0.680522      3.131034
  O       1.844660      0.415395      2.988352
  C       2.228784     -1.863941      3.611303
  O       1.889329     -2.719018      4.380097
  Cl      3.914900     -1.727538      3.008212
  C      -0.982853      0.177352      2.889359
  C      -2.338842     -0.021176      2.712596
  C      -2.877682     -1.319497      2.628277
  C      -4.299401     -1.519395      2.313280
  O      -4.943942     -2.542898      2.288609
  F      -4.921498     -0.353397      1.940659
  C      -6.975389     -4.627609      4.020741
  C      -7.059407     -4.516279      5.424092
  C      -8.165760     -3.972780      6.074446
  C      -8.223760     -3.833623      7.546184
  O      -9.208380     -3.465846      8.159911
  C      -6.908408     -4.062385      8.344790
  O      -5.806423     -3.746674      8.000231
  Cl     -7.219464     -4.766957      9.954693
  C      -9.286503     -3.566563      5.321165
  C      -9.245912     -3.694948      3.949285
  C      -8.108354     -4.194895      3.270529
  C      -8.223575     -4.141357      1.803284
  O      -9.234694     -4.023527      1.156602
  F      -7.022692     -4.253905      1.140631
  C      -2.802786     -5.059845      6.664098
  C      -2.012917     -3.902829      6.769688
  C      -1.627037     -3.383560      8.004515
  C      -0.714253     -2.221927      8.132747
  O      -0.170735     -1.905788      9.176737
  C      -0.478055     -1.338870      6.860456
  O      -1.285726     -1.093404      6.022969
  Cl      1.134056     -0.549832      6.871349
  C      -2.041044     -4.022145      9.190934
  C      -2.854024     -5.133472      9.114138
  C      -3.254624     -5.668588      7.871267
  C      -4.241686     -6.750513      7.842107
  O      -4.791282     -7.260975      6.906730
  F      -4.587452     -7.175771      9.113059
  H       0.002982     -3.096431      2.995395
  H      -0.565822      1.177417      2.957833
  H      -3.008137      0.833003      2.628863
  H      -6.214775     -4.897143      5.988869
  H     -10.159533     -3.155567      5.827644
  H     -10.091512     -3.370982      3.343585
  H      -1.687541     -3.443308      5.838421
  H      -1.725721     -3.620552     10.151980
  H      -3.219620     -5.598809     10.026768
  N      -4.336683     -2.986963      4.960122
  N      -4.528135     -1.924683      5.560267
  H      -5.487692     -1.832828      5.952602
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.170563653556
  N      -2.491802     -3.753659      2.760579
  C      -2.059392     -4.622205      1.660600
  C      -2.167237     -6.072731      2.099474
  N      -3.450150     -6.291044      2.824252
  C      -4.588832     -6.513238      1.894557
  C      -5.890018     -6.345655      2.657351
  N      -5.795332     -5.156683      3.513215
  Mo     -3.945346     -4.429724      3.976892
  N      -3.088040     -5.533104      5.393168
  C      -2.556662     -6.855788      5.035795
  C      -3.320703     -7.379625      3.835754
  H      -2.650293     -7.575473      5.861590
  H      -1.476023     -6.760505      4.815338
  H      -4.329298     -7.657694      4.163435
  H      -2.834511     -8.265897      3.393294
  H      -6.715879     -6.286491      1.936530
  H      -6.091509     -7.230553      3.290320
  H      -4.522368     -5.741871      1.113826
  H      -4.520118     -7.507481      1.417683
  H      -1.016269     -4.410094      1.371967
  H      -2.678576     -4.425106      0.764972
  H      -1.354340     -6.287723      2.805262
  H      -2.080174     -6.769512      1.248676
  C      -2.014421     -2.442930      2.759483
  C      -0.634386     -2.218139      2.898010
  C      -0.111669     -0.927629      2.954231
  C       1.341496     -0.665902      3.097647
  O       1.856089      0.422011      2.941814
  C       2.243934     -1.841002      3.553568
  O       1.927732     -2.711798      4.309219
  Cl      3.903084     -1.714418      2.880184
  C      -0.972554      0.180116      2.846634
  C      -2.329386     -0.019552      2.681584
  C      -2.869220     -1.315089      2.619395
  C      -4.291148     -1.513148      2.314238
  O      -4.932642     -2.536394      2.287563
  F      -4.918457     -0.344723      1.956754
  C      -6.975680     -4.616546      4.017609
  C      -7.060310     -4.505708      5.420354
  C      -8.172793     -3.975279      6.070669
  C      -8.228329     -3.836447      7.542262
  O      -9.205512     -3.450202      8.157709
  C      -6.921769     -4.097673      8.342107
  O      -5.819263     -3.752121      8.027244
  Cl     -7.245737     -4.881363      9.911383
  C      -9.297355     -3.578537      5.317256
  C      -9.254669     -3.705349      3.944982
  C      -8.112830     -4.196052      3.266630
  C      -8.227576     -4.150957      1.798064
  O      -9.231288     -4.037941      1.152208
  F      -7.025724     -4.259264      1.138959
  C      -2.816705     -5.054020      6.678110
  C      -2.030817     -3.894299      6.790260
  C      -1.640169     -3.388025      8.027936
  C      -0.727930     -2.225680      8.164467
  O      -0.211896     -1.894230      9.216641
  C      -0.478704     -1.338753      6.911897
  O      -1.279164     -1.079718      6.065891
  Cl      1.166629     -0.617115      6.911805
  C      -2.048429     -4.040772      9.209815
  C      -2.860621     -5.151646      9.126917
  C      -3.263338     -5.676597      7.881563
  C      -4.239546     -6.772791      7.846755
  O      -4.798739     -7.268170      6.910623
  F      -4.584910     -7.199470      9.116635
  H       0.013992     -3.087580      2.996798
  H      -0.554664      1.178831      2.900367
  H      -2.999079      0.832346      2.590392
  H      -6.210301     -4.876814      5.986131
  H     -10.174630     -3.176526      5.824051
  H     -10.104038     -3.391186      3.338667
  H      -1.710735     -3.424337      5.860552
  H      -1.727999     -3.650263     10.171842
  H      -3.218553     -5.630520     10.036261
  N      -4.326927     -2.961569      4.961528
  N      -4.508739     -1.903169      5.562385
  H      -5.463192     -1.809785      5.956839
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.170833500025
  N      -2.485559     -3.755754      2.753060
  C      -2.055908     -4.628363      1.655139
  C      -2.165505     -6.076877      2.098927
  N      -3.448183     -6.290991      2.824324
  C      -4.587898     -6.511915      1.896330
  C      -5.888465     -6.338357      2.658630
  N      -5.790783     -5.148434      3.510904
  Mo     -3.937379     -4.425825      3.973225
  N      -3.083890     -5.528632      5.391320
  C      -2.557056     -6.852634      5.036974
  C      -3.322458     -7.376269      3.838612
  H      -2.653831     -7.569889      5.863758
  H      -1.475866     -6.761711      4.817204
  H      -4.332194     -7.650553      4.166492
  H      -2.839098     -8.265593      3.398641
  H      -6.713129     -6.277337      1.936435
  H      -6.094393     -7.221388      3.293177
  H      -4.519160     -5.744736      1.112225
  H      -4.521940     -7.507873      1.422782
  H      -1.012724     -4.418289      1.363847
  H      -2.676157     -4.432933      0.759858
  H      -1.352572     -6.290845      2.804884
  H      -2.079849     -6.776684      1.250560
  C      -2.006821     -2.444980      2.748790
  C      -0.625442     -2.220025      2.881758
  C      -0.101644     -0.927929      2.952461
  C       1.351487     -0.666571      3.090506
  O       1.859744      0.431765      2.975457
  C       2.265834     -1.855209      3.484167
  O       1.979255     -2.737091      4.237905
  Cl      3.894349     -1.726834      2.738560
  C      -0.962876      0.183438      2.865164
  C      -2.320417     -0.016004      2.700500
  C      -2.861643     -1.314805      2.621167
  C      -4.284109     -1.511471      2.316752
  O      -4.921928     -2.535341      2.281252
  F      -4.917293     -0.339653      1.989778
  C      -6.970896     -4.612793      4.017868
  C      -7.050495     -4.498518      5.421595
  C      -8.164514     -3.976554      6.075203
  C      -8.212926     -3.832619      7.547430
  O      -9.180075     -3.425021      8.166799
  C      -6.915520     -4.128080      8.347021
  O      -5.813114     -3.757553      8.058866
  Cl     -7.250394     -4.990153      9.871526
  C      -9.295465     -3.591071      5.324491
  C      -9.258562     -3.723065      3.951215
  C      -8.115580     -4.204833      3.269184
  C      -8.239930     -4.167538      1.798215
  O      -9.251116     -4.085396      1.155486
  F      -7.037239     -4.246990      1.132555
  C      -2.818688     -5.053509      6.679153
  C      -2.030937     -3.895462      6.798043
  C      -1.656342     -3.380397      8.038924
  C      -0.752004     -2.212136      8.177371
  O      -0.298957     -1.830316      9.250671
  C      -0.483312     -1.346403      6.926452
  O      -1.281015     -1.070231      6.086605
  Cl      1.165949     -0.655052      6.947146
  C      -2.081910     -4.023779      9.219495
  C      -2.892154     -5.136834      9.129754
  C      -3.280928     -5.668552      7.879368
  C      -4.262588     -6.757273      7.836518
  O      -4.813911     -7.257457      6.894571
  F      -4.606704     -7.192872      9.103293
  H       0.023431     -3.089816      2.971876
  H      -0.543759      1.185970      2.935720
  H      -2.990697      0.838687      2.624801
  H      -6.194150     -4.858918      5.987625
  H     -10.173017     -3.194733      5.834129
  H     -10.113501     -3.419350      3.346772
  H      -1.699276     -3.431309      5.871291
  H      -1.776440     -3.623331     10.185797
  H      -3.263334     -5.608410     10.037483
  N      -4.300688     -2.945837      4.957979
  N      -4.463670     -1.883652      5.557552
  H      -5.412532     -1.782004      5.960052
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.171201207750
  N      -2.482046     -3.751465      2.762549
  C      -2.051467     -4.624148      1.665125
  C      -2.160790     -6.072129      2.108691
  N      -3.444473     -6.286212      2.831354
  C      -4.581090     -6.510968      1.902174
  C      -5.884409     -6.333708      2.658933
  N      -5.789020     -5.144815      3.512808
  Mo     -3.939031     -4.417328      3.979693
  N      -3.088794     -5.518796      5.399381
  C      -2.562092     -6.844050      5.049123
  C      -3.320919     -7.368970      3.847728
  H      -2.666497     -7.560198      5.875689
  H      -1.479232     -6.755605      4.837062
  H      -4.331480     -7.645091      4.171156
  H      -2.834470     -8.258183      3.411152
  H      -6.704413     -6.268946      1.931595
  H      -6.097818     -7.217268      3.290547
  H      -4.509273     -5.750228      1.112585
  H      -4.514033     -7.509557      1.435246
  H      -1.008391     -4.413399      1.373914
  H      -2.670964     -4.429054      0.769155
  H      -1.348727     -6.286575      2.815418
  H      -2.073946     -6.771734      1.260288
  C      -2.004516     -2.440438      2.752522
  C      -0.622573     -2.215369      2.874503
  C      -0.097356     -0.922714      2.948855
  C       1.357955     -0.666351      3.072151
  O       1.859419      0.443131      3.007287
  C       2.282000     -1.873347      3.399214
  O       2.023608     -2.763137      4.155667
  Cl      3.882252     -1.735241      2.597505
  C      -0.959048      0.192221      2.878353
  C      -2.317550     -0.007397      2.717935
  C      -2.859776     -1.309470      2.630564
  C      -4.283941     -1.507800      2.332743
  O      -4.918164     -2.533502      2.294964
  F      -4.926139     -0.336193      2.030664
  C      -6.972511     -4.613219      4.015119
  C      -7.057171     -4.494247      5.418690
  C      -8.176393     -3.976183      6.066497
  C      -8.230959     -3.827295      7.538554
  O      -9.191110     -3.394445      8.152582
  C      -6.951390     -4.158507      8.348382
  O      -5.846884     -3.767397      8.096268
  Cl     -7.310946     -5.093776      9.821947
  C      -9.305230     -3.598012      5.310893
  C      -9.263416     -3.735594      3.937792
  C      -8.116720     -4.213684      3.261500
  C      -8.234725     -4.180286      1.789902
  O      -9.242277     -4.116354      1.141082
  F      -7.030994     -4.245657      1.127764
  C      -2.820428     -5.043902      6.687982
  C      -2.031082     -3.885881      6.810318
  C      -1.662277     -3.369799      8.053874
  C      -0.766583     -2.195214      8.194147
  O      -0.318530     -1.806950      9.260404
  C      -0.471761     -1.345616      6.939383
  O      -1.265862     -1.035089      6.104585
  Cl      1.234396     -0.791100      6.881661
  C      -2.086993     -4.016441      9.233095
  C      -2.890875     -5.135540      9.139557
  C      -3.280915     -5.662899      7.887228
  C      -4.264094     -6.748876      7.843659
  O      -4.832512     -7.229200      6.904235
  F      -4.579551     -7.215747      9.107146
  H       0.026268     -3.085369      2.956662
  H      -0.538743      1.197515      2.954645
  H      -2.988211      0.849179      2.651278
  H      -6.201507     -4.847746      5.989585
  H     -10.185109     -3.204051      5.816870
  H     -10.116694     -3.438495      3.329148
  H      -1.692884     -3.421891      5.886127
  H      -1.785265     -3.614233     10.201392
  H      -3.260693     -5.610773     10.046257
  N      -4.297591     -2.938248      4.966329
  N      -4.459212     -1.872472      5.562220
  H      -5.407816     -1.768225      5.958366
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.171514142533
  N      -2.475827     -3.746033      2.776040
  C      -2.044989     -4.619067      1.678665
  C      -2.156103     -6.066693      2.121802
  N      -3.441580     -6.279583      2.840217
  C      -4.575557     -6.502972      1.908543
  C      -5.880953     -6.323307      2.660836
  N      -5.786890     -5.135819      3.516812
  Mo     -3.937623     -4.408866      3.988691
  N      -3.093547     -5.511307      5.409282
  C      -2.566549     -6.837214      5.060798
  C      -3.322460     -7.361468      3.857370
  H      -2.675593     -7.553322      5.886981
  H      -1.482748     -6.750433      4.853038
  H      -4.334315     -7.637042      4.177286
  H      -2.835290     -8.251524      3.423158
  H      -6.697087     -6.255337      1.929394
  H      -6.100056     -7.207483      3.289547
  H      -4.499970     -5.744760      1.116883
  H      -4.509347     -7.502712      1.443667
  H      -1.001595     -4.409130      1.388128
  H      -2.663356     -4.423155      0.782102
  H      -1.345895     -6.282403      2.830318
  H      -2.067647     -6.766016      1.273249
  C      -1.998357     -2.434454      2.761026
  C      -0.615310     -2.209168      2.871413
  C      -0.088658     -0.917251      2.926845
  C       1.367785     -0.659602      3.031998
  O       1.865557      0.452621      2.985852
  C       2.297469     -1.864915      3.328223
  O       2.061881     -2.763939      4.079898
  Cl      3.864948     -1.729276      2.466640
  C      -0.950504      0.195622      2.851203
  C      -2.309906     -0.003923      2.703989
  C      -2.853090     -1.303739      2.635010
  C      -4.278323     -1.500463      2.346755
  O      -4.911211     -2.526693      2.305171
  F      -4.924820     -0.327342      2.051170
  C      -6.972607     -4.606779      4.015912
  C      -7.062270     -4.486352      5.418742
  C      -8.186501     -3.974153      6.062421
  C      -8.246280     -3.824838      7.533610
  O      -9.198735     -3.370010      8.144217
  C      -6.982415     -4.187453      8.350472
  O      -5.877396     -3.778519      8.133092
  Cl     -7.363491     -5.188231      9.773306
  C      -9.315251     -3.603623      5.303818
  C      -9.268785     -3.743668      3.931151
  C      -8.116852     -4.214441      3.259132
  C      -8.231333     -4.184540      1.787447
  O      -9.239185     -4.147902      1.135156
  F      -7.023856     -4.224231      1.129729
  C      -2.829964     -5.039091      6.701290
  C      -2.045491     -3.876038      6.829304
  C      -1.685187     -3.361169      8.076128
  C      -0.798768     -2.179406      8.220982
  O      -0.373779     -1.772546      9.289049
  C      -0.447753     -1.368716      6.948039
  O      -1.225657     -1.007826      6.118953
  Cl      1.288693     -0.910871      6.890202
  C      -2.109101     -4.015370      9.252359
  C      -2.900563     -5.146288      9.152710
  C      -3.284990     -5.671950      7.897520
  C      -4.253123     -6.777753      7.849169
  O      -4.834582     -7.243770      6.911924
  F      -4.540516     -7.277019      9.107605
  H       0.033806     -3.078801      2.956658
  H      -0.529456      1.198682      2.909985
  H      -2.980493      0.851097      2.631004
  H      -6.206536     -4.833572      5.992543
  H     -10.199180     -3.215417      5.807294
  H     -10.122773     -3.454634      3.319551
  H      -1.706304     -3.404180      5.907408
  H      -1.812240     -3.613941     10.222433
  H      -3.264606     -5.632783     10.056763
  N      -4.291645     -2.929050      4.973977
  N      -4.440476     -1.859824      5.566572
  H      -5.389308     -1.742607      5.961794
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.171809053440
  N      -2.469795     -3.737778      2.797896
  C      -2.035111     -4.609030      1.700190
  C      -2.148288     -6.057634      2.139884
  N      -3.437614     -6.271803      2.850352
  C      -4.566497     -6.491681      1.912463
  C      -5.875839     -6.312397      2.658002
  N      -5.786216     -5.127589      3.519498
  Mo     -3.939103     -4.401384      4.001329
  N      -3.104143     -5.506435      5.423168
  C      -2.576092     -6.833423      5.075624
  C      -3.325738     -7.355176      3.866759
  H      -2.690863     -7.551206      5.900013
  H      -1.491130     -6.747524      4.874297
  H      -4.339737     -7.630733      4.179763
  H      -2.836570     -8.245284      3.434886
  H      -6.686811     -6.240920      1.921066
  H      -6.100658     -7.198886      3.281310
  H      -4.485560     -5.733265      1.121037
  H      -4.500007     -7.491494      1.446785
  H      -0.990946     -4.399088      1.413726
  H      -2.649903     -4.410978      0.801679
  H      -1.341778     -6.275325      2.852080
  H      -2.055053     -6.754918      1.289995
  C      -1.992040     -2.426172      2.782708
  C      -0.608214     -2.201612      2.884544
  C      -0.079588     -0.911069      2.924139
  C       1.378336     -0.654937      3.009922
  O       1.878140      0.455346      2.973757
  C       2.318005     -1.868365      3.241577
  O       2.116145     -2.777108      3.990960
  Cl      3.845414     -1.721663      2.312802
  C      -0.940858      0.200787      2.846350
  C      -2.301167      0.002320      2.710301
  C      -2.845780     -1.295276      2.654436
  C      -4.272385     -1.490665      2.369794
  O      -4.904823     -2.518207      2.318297
  F      -4.922558     -0.315611      2.079568
  C      -6.975894     -4.603174      4.015092
  C      -7.073161     -4.483861      5.416773
  C      -8.205275     -3.981220      6.054754
  C      -8.273410     -3.836509      7.524393
  O      -9.219323     -3.363532      8.131457
  C      -7.024485     -4.227352      8.348065
  O      -5.921148     -3.796750      8.171137
  Cl     -7.424446     -5.299633      9.711598
  C      -9.334424     -3.619863      5.292449
  C      -9.280406     -3.759413      3.920562
  C      -8.120285     -4.219085      3.254464
  C      -8.229476     -4.193018      1.782987
  O      -9.235958     -4.182898      1.126935
  F      -7.016618     -4.197690      1.132937
  C      -2.837694     -5.032817      6.714117
  C      -2.048972     -3.874590      6.838093
  C      -1.687256     -3.360056      8.082864
  C      -0.804253     -2.176576      8.222299
  O      -0.407984     -1.741405      9.290426
  C      -0.422843     -1.395895      6.941080
  O      -1.190595     -0.998853      6.119566
  Cl      1.335695     -1.036908      6.856906
  C      -2.110575     -4.010849      9.260300
  C      -2.902823     -5.139308      9.164364
  C      -3.290468     -5.663578      7.911594
  C      -4.257509     -6.769762      7.867628
  O      -4.855286     -7.224375      6.935489
  F      -4.517003     -7.288079      9.124058
  H       0.040670     -3.071368      2.971856
  H      -0.518778      1.201265      2.890416
  H      -2.971118      0.856324      2.632392
  H      -6.216612     -4.824146      5.993493
  H     -10.225189     -3.241416      5.792528
  H     -10.135689     -3.480405      3.305219
  H      -1.710351     -3.403206      5.915147
  H      -1.811822     -3.609435     10.227692
  H      -3.264183     -5.625496     10.069158
  N      -4.292090     -2.923569      4.982563
  N      -4.425985     -1.847895      5.569249
  H      -5.374612     -1.713172      5.964361
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.171994396164
  N      -2.461622     -3.733013      2.810770
  C      -2.026025     -4.603795      1.712181
  C      -2.141703     -6.053131      2.149839
  N      -3.433433     -6.267440      2.855708
  C      -4.560331     -6.483051      1.914266
  C      -5.871956     -6.303224      2.656420
  N      -5.784065     -5.121050      3.522687
  Mo     -3.936232     -4.396336      4.008649
  N      -3.109220     -5.503568      5.431079
  C      -2.581991     -6.832322      5.085298
  C      -3.327464     -7.351756      3.872091
  H      -2.702016     -7.550607      5.908723
  H      -1.496041     -6.748430      4.888968
  H      -4.343333     -7.626245      4.179932
  H      -2.837562     -8.242520      3.442200
  H      -6.679686     -6.228407      1.916196
  H      -6.100795     -7.191499      3.275629
  H      -4.475689     -5.724047      1.123420
  H      -4.495361     -7.482756      1.447037
  H      -0.981260     -4.395022      1.427619
  H      -2.639101     -4.403770      0.812957
  H      -1.337471     -6.272729      2.864059
  H      -2.046044     -6.749014      1.298983
  C      -1.982247     -2.421737      2.795629
  C      -0.597550     -2.198398      2.890636
  C      -0.066416     -0.908583      2.919710
  C       1.392960     -0.653605      2.982608
  O       1.891869      0.457131      2.968486
  C       2.339184     -1.867628      3.160858
  O       2.172390     -2.782262      3.911888
  Cl      3.818304     -1.715070      2.156122
  C      -0.927163      0.204143      2.847710
  C      -2.288584      0.007225      2.721914
  C      -2.835073     -1.289790      2.669458
  C      -4.263143     -1.483593      2.387601
  O      -4.895355     -2.511729      2.327783
  F      -4.916058     -0.306241      2.111743
  C      -6.975610     -4.599797      4.018032
  C      -7.075740     -4.480496      5.419144
  C      -8.214359     -3.988875      6.054749
  C      -8.285447     -3.851040      7.523895
  O      -9.224697     -3.365414      8.132182
  C      -7.047412     -4.267716      8.349088
  O      -5.947995     -3.812458      8.212490
  Cl     -7.456334     -5.414684      9.647346
  C      -9.345874     -3.635957      5.291560
  C      -9.287997     -3.774430      3.919910
  C      -8.122454     -4.224599      3.256230
  C      -8.230226     -4.204368      1.784571
  O      -9.235235     -4.218958      1.127281
  F      -7.015289     -4.178560      1.137810
  C      -2.844919     -5.027942      6.722469
  C      -2.055162     -3.871749      6.846824
  C      -1.702554     -3.352626      8.091960
  C      -0.826203     -2.165225      8.228034
  O      -0.458308     -1.701995      9.293476
  C      -0.410767     -1.416667      6.940545
  O      -1.163226     -0.973177      6.129157
  Cl      1.365315     -1.164539      6.839288
  C      -2.133936     -3.996464      9.269242
  C      -2.925765     -5.123809      9.172621
  C      -3.304742     -5.652672      7.918825
  C      -4.270945     -6.758413      7.872269
  O      -4.879541     -7.202728      6.940480
  F      -4.515425     -7.284954      9.126796
  H       0.050906     -3.068576      2.977774
  H      -0.503751      1.204152      2.885336
  H      -2.958023      0.861880      2.646310
  H      -6.216017     -4.812509      5.997420
  H     -10.241323     -3.266515      5.790696
  H     -10.145225     -3.504012      3.303316
  H      -1.711764     -3.402655      5.924956
  H      -1.843014     -3.589755     10.236701
  H      -3.292938     -5.605865     10.076839
  N      -4.281135     -2.915946      4.987695
  N      -4.399000     -1.835069      5.570174
  H      -5.345045     -1.686702      5.967077
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.172188064175
  N      -2.452744     -3.730346      2.821308
  C      -2.017963     -4.601670      1.721806
  C      -2.137393     -6.051652      2.157785
  N      -3.430630     -6.265593      2.860415
  C      -4.557679     -6.477919      1.918522
  C      -5.870353     -6.297619      2.659749
  N      -5.783404     -5.117540      3.529664
  Mo     -3.933183     -4.392200      4.012804
  N      -3.113819     -5.499986      5.436228
  C      -2.587563     -6.830453      5.093777
  C      -3.329377     -7.349384      3.877774
  H      -2.712053     -7.547626      5.917590
  H      -1.500821     -6.748480      4.901219
  H      -4.346839     -7.622815      4.181306
  H      -2.838278     -8.240944      3.450733
  H      -6.676181     -6.221478      1.917648
  H      -6.100776     -7.187077      3.276454
  H      -4.471340     -5.718656      1.128030
  H      -4.495382     -7.477492      1.450371
  H      -0.972439     -4.395366      1.438587
  H      -2.629999     -4.399576      0.822390
  H      -1.334991     -6.273766      2.873390
  H      -2.040460     -6.745988      1.305729
  C      -1.971720     -2.419146      2.805348
  C      -0.586940     -2.196552      2.900254
  C      -0.053958     -0.906867      2.919176
  C       1.405781     -0.652795      2.965904
  O       1.907083      0.456115      2.964339
  C       2.355467     -1.867852      3.093482
  O       2.227993     -2.776218      3.862056
  Cl      3.780710     -1.715742      2.009378
  C      -0.913580      0.206584      2.846558
  C      -2.275702      0.010461      2.724715
  C      -2.823457     -1.286474      2.674906
  C      -4.252501     -1.478572      2.392980
  O      -4.886224     -2.505749      2.332194
  F      -4.905305     -0.299466      2.123445
  C      -6.974717     -4.593710      4.023249
  C      -7.077180     -4.470709      5.423654
  C      -8.221155     -3.986913      6.055819
  C      -8.294877     -3.857597      7.524811
  O      -9.232089     -3.370538      8.135827
  C      -7.064753     -4.294606      8.349000
  O      -5.970968     -3.817137      8.248053
  Cl     -7.475085     -5.508549      9.584463
  C      -9.353364     -3.639826      5.291160
  C      -9.291817     -3.779572      3.919858
  C      -8.122568     -4.225216      3.259485
  C      -8.228721     -4.212735      1.788165
  O      -9.233197     -4.259742      1.128717
  F      -7.012492     -4.153466      1.144477
  C      -2.850837     -5.023133      6.728397
  C      -2.062111     -3.866600      6.854254
  C      -1.718900     -3.346626      8.101070
  C      -0.852971     -2.152646      8.236448
  O      -0.515755     -1.661058      9.300004
  C      -0.421339     -1.423737      6.949470
  O      -1.164450     -0.932694      6.157438
  Cl      1.364360     -1.276727      6.816289
  C      -2.154009     -3.990150      9.276519
  C      -2.940088     -5.121747      9.177356
  C      -3.311761     -5.650471      7.922572
  C      -4.272749     -6.761821      7.872921
  O      -4.903458     -7.185684      6.946052
  F      -4.473456     -7.328635      9.117389
  H       0.061285     -3.066561      2.993091
  H      -0.489150      1.206912      2.878896
  H      -2.944610      0.865547      2.648049
  H      -6.215828     -4.795325      6.004064
  H     -10.251829     -3.275563      5.788573
  H     -10.149061     -3.514730      3.301769
  H      -1.715640     -3.394920      5.934246
  H      -1.871063     -3.580746     10.244492
  H      -3.309006     -5.606028     10.079563
  N      -4.268900     -2.906282      4.987810
  N      -4.373601     -1.820528      5.565351
  H      -5.318529     -1.659579      5.960585
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.172336945792
  N      -2.443131     -3.728630      2.831986
  C      -2.009457     -4.599395      1.730321
  C      -2.132835     -6.051069      2.162276
  N      -3.427298     -6.266449      2.862305
  C      -4.555744     -6.475011      1.920921
  C      -5.869369     -6.295756      2.662496
  N      -5.783693     -5.119986      3.539365
  Mo     -3.930569     -4.391162      4.015420
  N      -3.117876     -5.499473      5.438735
  C      -2.592735     -6.832138      5.099905
  C      -3.329453     -7.350599      3.880037
  H      -2.721984     -7.548227      5.924095
  H      -1.505150     -6.752004      4.911638
  H      -4.348217     -7.624474      4.178451
  H      -2.835711     -8.241834      3.455501
  H      -6.673917     -6.217509      1.919279
  H      -6.100153     -7.187822      3.274982
  H      -4.468860     -5.713964      1.132073
  H      -4.496550     -7.473692      1.450337
  H      -0.963182     -4.395570      1.448742
  H      -2.620659     -4.394152      0.831105
  H      -1.332032     -6.276932      2.878604
  H      -2.034751     -6.742118      1.307615
  C      -1.960985     -2.417096      2.816468
  C      -0.576947     -2.193976      2.916740
  C      -0.044004     -0.902928      2.934331
  C       1.414583     -0.648714      2.978651
  O       1.916329      0.461216      3.018430
  C       2.366329     -1.869454      3.040869
  O       2.266711     -2.798360      3.782330
  Cl      3.739574     -1.703721      1.899120
  C      -0.902969      0.211640      2.862180
  C      -2.265097      0.014478      2.735525
  C      -2.812387     -1.284049      2.681302
  C      -4.242129     -1.475583      2.396198
  O      -4.878314     -2.501527      2.337651
  F      -4.893438     -0.295979      2.126796
  C      -6.974065     -4.591840      4.032035
  C      -7.078629     -4.464604      5.431684
  C      -8.227819     -3.987821      6.060133
  C      -8.304713     -3.873262      7.529398
  O      -9.243206     -3.394667      8.145631
  C      -7.077305     -4.324131      8.348492
  O      -5.991641     -3.823320      8.279178
  Cl     -7.477401     -5.603429      9.520873
  C      -9.359264     -3.642601      5.294106
  C      -9.293487     -3.782164      3.923075
  C      -8.121961     -4.227576      3.266505
  C      -8.223751     -4.223812      1.796129
  O      -9.222756     -4.288213      1.134720
  F      -7.006903     -4.141197      1.156944
  C      -2.852902     -5.019191      6.730046
  C      -2.060318     -3.867675      6.852722
  C      -1.728871     -3.339817      8.098557
  C      -0.870988     -2.140993      8.224688
  O      -0.560076     -1.617349      9.281940
  C      -0.425113     -1.439302      6.929969
  O      -1.154827     -0.890362      6.164010
  Cl      1.363650     -1.410166      6.755503
  C      -2.174045     -3.971382      9.274890
  C      -2.958663     -5.102884      9.177995
  C      -3.320803     -5.637462      7.924142
  C      -4.285065     -6.743089      7.875194
  O      -4.946179     -7.139085      6.957252
  F      -4.442198     -7.342048      9.109245
  H       0.071791     -3.062975      3.017099
  H      -0.478812      1.213967      2.896359
  H      -2.934077      0.869985      2.658866
  H      -6.216060     -4.783227      6.013754
  H     -10.260177     -3.282122      5.789725
  H     -10.149788     -3.520053      3.303416
  H      -1.706393     -3.402169      5.933396
  H      -1.902283     -3.553069     10.241769
  H      -3.336070     -5.579299     10.080056
  N      -4.257427     -2.902709      4.986310
  N      -4.351459     -1.812596      5.559093
  H      -5.296336     -1.640029      5.949743
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.172509554498
  N      -2.429790     -3.727557      2.831516
  C      -2.001964     -4.597989      1.726215
  C      -2.128649     -6.050956      2.154978
  N      -3.421391     -6.267033      2.858210
  C      -4.555937     -6.469852      1.921775
  C      -5.866866     -6.293201      2.670424
  N      -5.778606     -5.122124      3.552792
  Mo     -3.918907     -4.391141      4.012517
  N      -3.109108     -5.501094      5.433704
  C      -2.584968     -6.834480      5.095189
  C      -3.321957     -7.352268      3.874724
  H      -2.713383     -7.550071      5.920188
  H      -1.497526     -6.754662      4.905695
  H      -4.340573     -7.626842      4.172565
  H      -2.827089     -8.242381      3.449409
  H      -6.674565     -6.214641      1.930982
  H      -6.092656     -7.187454      3.281301
  H      -4.472601     -5.703372      1.137743
  H      -4.501546     -7.465869      1.444874
  H      -0.955328     -4.397496      1.443143
  H      -2.615730     -4.389401      0.829627
  H      -1.326857     -6.280186      2.869165
  H      -2.033189     -6.739066      1.297758
  C      -1.945189     -2.416223      2.816569
  C      -0.561777     -2.194276      2.918527
  C      -0.028082     -0.902804      2.927874
  C       1.430785     -0.647985      2.958325
  O       1.934765      0.459883      3.000003
  C       2.383080     -1.864923      2.993918
  O       2.322852     -2.776029      3.765376
  Cl      3.701277     -1.709857      1.782627
  C      -0.886482      0.212000      2.852087
  C      -2.248797      0.015579      2.727610
  C      -2.795676     -1.282341      2.676774
  C      -4.224721     -1.471124      2.389503
  O      -4.865537     -2.494322      2.336991
  F      -4.868796     -0.290931      2.106112
  C      -6.964656     -4.586964      4.049123
  C      -7.065616     -4.455334      5.448992
  C      -8.216210     -3.983110      6.078380
  C      -8.291259     -3.884602      7.549157
  O      -9.235176     -3.428231      8.173935
  C      -7.053080     -4.325364      8.357958
  O      -5.977383     -3.803079      8.296877
  Cl     -7.422919     -5.640421      9.502653
  C      -9.350145     -3.638983      5.313933
  C      -9.287023     -3.780198      3.942376
  C      -8.115948     -4.226652      3.285037
  C      -8.223942     -4.238236      1.814083
  O      -9.225154     -4.328231      1.155671
  F      -7.010224     -4.133153      1.170082
  C      -2.857168     -5.024551      6.731345
  C      -2.070001     -3.869518      6.867521
  C      -1.769399     -3.334756      8.120169
  C      -0.927729     -2.124641      8.250439
  O      -0.627622     -1.588429      9.303149
  C      -0.475968     -1.433669      6.956683
  O      -1.192535     -0.836264      6.215532
  Cl      1.306099     -1.523524      6.726012
  C      -2.236867     -3.962660      9.289592
  C      -3.013443     -5.101186      9.178935
  C      -3.344456     -5.642710      7.917104
  C      -4.305516     -6.751440      7.849689
  O      -4.979902     -7.126752      6.928338
  F      -4.441235     -7.376139      9.071306
  H       0.087033     -3.062984      3.022804
  H      -0.462508      1.214023      2.879282
  H      -2.917507      0.871147      2.648325
  H      -6.200530     -4.769725      6.030539
  H     -10.251839     -3.281545      5.810582
  H     -10.146891     -3.521809      3.323730
  H      -1.700624     -3.403227      5.954924
  H      -1.992941     -3.535001     10.262254
  H      -3.410440     -5.575454     10.074345
  N      -4.234993     -2.899616      4.980294
  N      -4.316133     -1.806466      5.549007
  H      -5.259127     -1.623805      5.940469
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.172756376899
  N      -2.421540     -3.725827      2.832549
  C      -1.995796     -4.598052      1.727454
  C      -2.125754     -6.051019      2.156180
  N      -3.418418     -6.266494      2.860320
  C      -4.555672     -6.467332      1.926739
  C      -5.865122     -6.293313      2.679304
  N      -5.777331     -5.123754      3.563209
  Mo     -3.914390     -4.388309      4.010406
  N      -3.107865     -5.498307      5.433297
  C      -2.582989     -6.831472      5.097116
  C      -3.318171     -7.351642      3.876752
  H      -2.709377     -7.545513      5.923782
  H      -1.495703     -6.750678      4.907067
  H      -4.336606     -7.627315      4.173707
  H      -2.821139     -8.240566      3.451826
  H      -6.674991     -6.218106      1.941816
  H      -6.085982     -7.188147      3.291181
  H      -4.474740     -5.696555      1.147078
  H      -4.502915     -7.460775      1.445779
  H      -0.948286     -4.400620      1.445262
  H      -2.609533     -4.388681      0.831068
  H      -1.324666     -6.280751      2.871000
  H      -2.030586     -6.738843      1.298768
  C      -1.934493     -2.415417      2.818063
  C      -0.551485     -2.195355      2.920144
  C      -0.016598     -0.903368      2.931488
  C       1.442809     -0.649762      2.949000
  O       1.948517      0.456806      3.010255
  C       2.395754     -1.864932      2.940236
  O       2.379227     -2.769425      3.723880
  Cl      3.653434     -1.707526      1.662742
  C      -0.874109      0.213620      2.861975
  C      -2.236659      0.018573      2.736261
  C      -2.784024     -1.280001      2.678688
  C      -4.211773     -1.466854      2.383234
  O      -4.856410     -2.487856      2.334410
  F      -4.849507     -0.287690      2.085954
  C      -6.961228     -4.583099      4.058366
  C      -7.062713     -4.444061      5.458279
  C      -8.216841     -3.975262      6.083891
  C      -8.295131     -3.883316      7.556182
  O      -9.247062     -3.447867      8.182832
  C      -7.049934     -4.306987      8.363256
  O      -5.984839     -3.762880      8.315638
  Cl     -7.395918     -5.641235      9.495942
  C      -9.350513     -3.635258      5.316032
  C      -9.285688     -3.780879      3.944588
  C      -8.113177     -4.228964      3.291642
  C      -8.219693     -4.253732      1.821023
  O      -9.218303     -4.365993      1.162110
  F      -7.007939     -4.128594      1.177470
  C      -2.864677     -5.023249      6.732855
  C      -2.084809     -3.863511      6.876198
  C      -1.799291     -3.329526      8.132774
  C      -0.969472     -2.110817      8.266906
  O      -0.678973     -1.565597      9.317862
  C      -0.506373     -1.426732      6.974493
  O      -1.198126     -0.765277      6.263672
  Cl      1.260731     -1.643741      6.692655
  C      -2.270657     -3.964571      9.297143
  C      -3.034414     -5.113085      9.178806
  C      -3.350934     -5.652778      7.913858
  C      -4.299444     -6.775915      7.837850
  O      -4.999925     -7.126809      6.926677
  F      -4.385234     -7.447856      9.038745
  H       0.097145     -3.064602      3.020584
  H      -0.449418      1.216398      2.890595
  H      -2.904454      0.875535      2.659454
  H      -6.197085     -4.752977      6.043008
  H     -10.253844     -3.278670      5.809882
  H     -10.145455     -3.525303      3.323714
  H      -1.711206     -3.392996      5.966381
  H      -2.039684     -3.536901     10.272314
  H      -3.433576     -5.595917     10.069364
  N      -4.227068     -2.890163      4.972058
  N      -4.307199     -1.793403      5.532992
  H      -5.247150     -1.607906      5.921337
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668069-kByH/orca E -8051.173007991030
  N      -2.411603     -3.726420      2.828666
  C      -1.988636     -4.600543      1.723604
  C      -2.122225     -6.053573      2.151718
  N      -3.413983     -6.267883      2.858957
  C      -4.555653     -6.467239      1.929611
  C      -5.862547     -6.295539      2.688205
  N      -5.773414     -5.127344      3.573144
  Mo     -3.907221     -4.387484      4.005458
  N      -3.101830     -5.498392      5.429392
  C      -2.575833     -6.830815      5.094479
  C      -3.310200     -7.353558      3.874699
  H      -2.698636     -7.543764      5.922566
  H      -1.488838     -6.748510      4.903154
  H      -4.327660     -7.631824      4.172236
  H      -2.810800     -8.240383      3.448599
  H      -6.675898     -6.224053      1.954279
  H      -6.077497     -7.190680      3.301746
  H      -4.478632     -5.691673      1.154757
  H      -4.504742     -7.457857      1.444119
  H      -0.940331     -4.406538      1.441620
  H      -2.602553     -4.389862      0.827705
  H      -1.320951     -6.284422      2.865930
  H      -2.029217     -6.740988      1.293930
  C      -1.922492     -2.416692      2.813059
  C      -0.539872     -2.197057      2.916287
  C      -0.005717     -0.904362      2.931924
  C       1.453008     -0.649954      2.948194
  O       1.959988      0.455299      3.024213
  C       2.406080     -1.862138      2.905876
  O       2.424811     -2.763654      3.692722
  Cl      3.610225     -1.704859      1.576654
  C      -0.862798      0.213050      2.864207
  C      -2.224981      0.018153      2.733552
  C      -2.771597     -1.280605      2.671971
  C      -4.197000     -1.465834      2.369444
  O      -4.845896     -2.483577      2.330816
  F      -4.826069     -0.289238      2.051768
  C      -6.953563     -4.580905      4.070225
  C      -7.052759     -4.437266      5.470573
  C      -8.207025     -3.970084      6.096749
  C      -8.285547     -3.887457      7.570972
  O      -9.247884     -3.483848      8.202053
  C      -7.028305     -4.284664      8.373366
  O      -5.973518     -3.721887      8.326301
  Cl     -7.344369     -5.626047      9.510615
  C      -9.340197     -3.628884      5.329044
  C      -9.276371     -3.774555      3.957431
  C      -8.105582     -4.226445      3.304781
  C      -8.210837     -4.255137      1.835090
  O      -9.207448     -4.382545      1.176493
  F      -7.001100     -4.119896      1.189891
  C      -2.871317     -5.025789      6.732255
  C      -2.101491     -3.859922      6.886890
  C      -1.837194     -3.324365      8.148123
  C      -1.023271     -2.095048      8.285581
  O      -0.733634     -1.546405      9.335184
  C      -0.560778     -1.412322      6.992167
  O      -1.226013     -0.685866      6.322023
  Cl      1.173314     -1.762102      6.629532
  C      -2.316600     -3.965431      9.306044
  C      -3.066675     -5.123705      9.176880
  C      -3.363299     -5.662738      7.906948
  C      -4.304630     -6.792102      7.817605
  O      -5.025334     -7.117245      6.913236
  F      -4.352813     -7.505472      8.995878
  H       0.109699     -3.065947      3.014859
  H      -0.438236      1.216353      2.895171
  H      -2.892223      0.875486      2.656537
  H      -6.187163     -4.745610      6.055158
  H     -10.242603     -3.270928      5.823002
  H     -10.134610     -3.514810      3.337392
  H      -1.720153     -3.386300      5.981134
  H      -2.104175     -3.535667     10.285023
  H      -3.473668     -5.612382     10.061322
  N      -4.219686     -2.887791      4.964249
  N      -4.296804     -1.791318      5.522313
  H      -5.237388     -1.597888      5.910063
