111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658567-LOub/orca E -5716.031748559365
  N      -3.691690     -3.278001      2.098330
  C      -3.755348     -4.170151      0.981116
  C      -2.981395     -5.465076      1.293388
  N      -3.546791     -6.045993      2.503025
  C      -4.779566     -6.760969      2.203473
  C      -5.643094     -6.768772      3.452688
  N      -5.756652     -5.422603      3.973503
  Mo     -4.032073     -4.379169      3.852652
  N      -2.711524     -5.394092      5.034852
  C      -1.801453     -6.132442      4.199451
  C      -2.597859     -6.931152      3.170054
  H      -1.177277     -6.840052      4.757870
  H      -1.102176     -5.459120      3.668166
  H      -3.156499     -7.696502      3.713365
  H      -1.938397     -7.430055      2.444144
  H      -6.611109     -7.211036      3.183288
  H      -5.189662     -7.439066      4.207664
  H      -5.319548     -6.220478      1.425566
  H      -4.573262     -7.780767      1.842424
  H      -3.383612     -3.753024      0.037280
  H      -4.807512     -4.422185      0.811668
  H      -1.937796     -5.206683      1.492246
  H      -3.013627     -6.177394      0.452906
  C       1.508646     -0.043018      1.689624
  C       0.315954     -0.975435      1.892568
  C      -0.627518     -1.120211      0.687147
  C      -1.226814      0.241112      0.312930
  C       0.166899     -1.623309     -0.531344
  C      -1.728603     -2.195381      0.914662
  C      -2.615105     -2.282403      2.187088
  C      -1.785215     -2.704920      3.421209
  C      -3.306661     -0.923378      2.422145
  C      -7.474521     -2.670239      0.859783
  C      -7.350718     -3.858497      1.808582
  C      -8.591722     -4.155456      2.664798
  C      -9.144207     -2.881886      3.316158
  C      -9.710911     -4.720236      1.770468
  C      -8.280764     -5.264476      3.699742
  C      -7.032671     -5.217584      4.645157
  C      -7.269966     -6.324958      5.708798
  C      -7.038952     -3.896560      5.410462
  C      -0.442901     -2.767588      9.992524
  C      -1.126527     -3.353070      8.757737
  C      -0.482649     -4.625685      8.171553
  C      -0.645603     -5.798385      9.139869
  C       1.022476     -4.386337      7.964214
  C      -1.046376     -4.939002      6.760186
  C      -2.469215     -5.507832      6.464582
  C      -3.572631     -4.717422      7.166352
  C      -2.618777     -6.987352      6.892878
  H       1.185447      0.963705      1.439197
  H       2.084549      0.008497      2.612339
  H       2.168513     -0.404126      0.905524
  H       0.700237     -1.963155      2.156727
  H      -0.258001     -0.602291      2.740310
  H      -2.033288      0.118809     -0.407051
  H      -1.614707      0.763535      1.180927
  H      -0.468445      0.870690     -0.147111
  H       0.712884     -2.534048     -0.290514
  H       0.879329     -0.876331     -0.870880
  H      -0.507799     -1.839511     -1.357786
  H      -2.407270     -2.079684      0.065246
  H      -1.237910     -3.167300      0.807485
  H      -1.481302     -1.865564      4.046528
  H      -0.889556     -3.246148      3.122610
  H      -2.427211     -3.387882      4.012156
  H      -4.173251     -1.071997      3.060427
  H      -2.640726     -0.196861      2.880949
  H      -3.667886     -0.527941      1.476615
  H      -6.556560     -2.572021      0.283457
  H      -8.298767     -2.798372      0.160907
  H      -7.624251     -1.743330      1.406349
  H      -6.487929     -3.697078      2.464569
  H      -7.143018     -4.753747      1.215565
  H      -9.666793     -2.282270      2.573831
  H      -9.857498     -3.134483      4.097908
  H      -8.358295     -2.272144      3.746384
  H     -10.582229     -4.976085      2.371033
  H      -9.381203     -5.618028      1.250005
  H     -10.019641     -3.991185      1.025212
  H      -8.229191     -6.200632      3.140060
  H      -9.154466     -5.347495      4.352073
  H      -6.363539     -6.461790      6.295692
  H      -7.533779     -7.277531      5.255962
  H      -8.076601     -6.036105      6.379094
  H      -8.041356     -3.684015      5.771060
  H      -6.377622     -3.968359      6.268970
  H      -6.712543     -3.101033      4.754247
  H      -0.349943     -3.509558     10.781301
  H       0.545117     -2.379684      9.759575
  H      -1.041752     -1.943554     10.377165
  H      -1.143290     -2.583564      7.981408
  H      -2.156672     -3.576813      9.029316
  H      -0.323344     -6.725674      8.672861
  H      -1.678808     -5.906269      9.456922
  H      -0.036139     -5.643006     10.027754
  H       1.486307     -5.258458      7.506601
  H       1.524280     -4.205021      8.910594
  H       1.189798     -3.531148      7.311942
  H      -0.343715     -5.640481      6.303954
  H      -0.978858     -4.012426      6.179085
  H      -3.679883     -5.019361      8.204741
  H      -3.355285     -3.655890      7.124629
  H      -4.499249     -4.925247      6.631994
  H      -3.497404     -7.397120      6.395494
  H      -1.755631     -7.587244      6.614367
  H      -2.760375     -7.081159      7.964312
  N      -5.164401     -2.682503      4.465886
  N      -5.828665     -1.687178      4.825631
  H      -6.469707     -1.738770      5.617447
  H      -5.748636     -0.794973      4.337642
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658567-LOub/orca E -5716.072171632190
  N      -3.648054     -3.213662      2.110207
  C      -3.747274     -4.118019      0.994724
  C      -3.004449     -5.434119      1.306393
  N      -3.579401     -5.998514      2.529262
  C      -4.825012     -6.685175      2.236111
  C      -5.673469     -6.670529      3.480850
  N      -5.781485     -5.324071      4.012866
  Mo     -4.003101     -4.295881      3.871890
  N      -2.710785     -5.349975      5.050975
  C      -1.826078     -6.130286      4.218116
  C      -2.651182     -6.912181      3.201464
  H      -1.222221     -6.853541      4.781746
  H      -1.106113     -5.485041      3.677577
  H      -3.233814     -7.656261      3.752404
  H      -2.009606     -7.438400      2.476869
  H      -6.648866     -7.098511      3.210600
  H      -5.228114     -7.348943      4.234925
  H      -5.357879     -6.138606      1.454885
  H      -4.638904     -7.711564      1.879981
  H      -3.373134     -3.715171      0.044293
  H      -4.808896     -4.344814      0.834724
  H      -1.951105     -5.201780      1.494997
  H      -3.062407     -6.152118      0.469774
  C       1.627931     -0.101439      1.619894
  C       0.414278     -1.004851      1.843128
  C      -0.546230     -1.138135      0.647551
  C      -1.118083      0.235501      0.267209
  C       0.223328     -1.671050     -0.575768
  C      -1.670272     -2.186277      0.896723
  C      -2.543609     -2.239723      2.180053
  C      -1.711755     -2.667163      3.409320
  C      -3.202134     -0.863123      2.412714
  C      -7.649485     -2.495137      1.019790
  C      -7.437602     -3.736685      1.884016
  C      -8.682173     -4.250964      2.628837
  C      -9.425833     -3.108240      3.335580
  C      -9.667782     -4.869047      1.618279
  C      -8.300366     -5.399845      3.599184
  C      -7.127335     -5.288641      4.632976
  C      -7.272985     -6.494804      5.602441
  C      -7.379266     -4.069193      5.488856
  C      -0.345737     -2.739450      9.981662
  C      -1.051028     -3.317107      8.753045
  C      -0.450727     -4.619375      8.181388
  C      -0.652437     -5.775353      9.165879
  C       1.062647     -4.433681      7.969323
  C      -1.027242     -4.930721      6.773232
  C      -2.470189     -5.454054      6.487317
  C      -3.545705     -4.614802      7.181785
  C      -2.669381     -6.923012      6.934878
  H       1.326243      0.913972      1.363045
  H       2.216928     -0.054627      2.538032
  H       2.273665     -0.484751      0.829960
  H       0.778216     -2.001737      2.112992
  H      -0.143656     -0.610721      2.695693
  H      -1.937416      0.126216     -0.445249
  H      -1.485936      0.776754      1.136635
  H      -0.348235      0.845329     -0.207649
  H       0.751889     -2.595246     -0.332256
  H       0.951778     -0.942311     -0.931163
  H      -0.467164     -1.879169     -1.395550
  H      -2.356872     -2.062991      0.051710
  H      -1.202441     -3.172609      0.792682
  H      -1.382206     -1.829899      4.027914
  H      -0.829864     -3.233577      3.106810
  H      -2.362238     -3.332848      4.012372
  H      -4.064516     -0.991491      3.064771
  H      -2.514027     -0.144550      2.859460
  H      -3.567759     -0.465580      1.465692
  H      -6.714913     -2.239194      0.516733
  H      -8.409827     -2.659781      0.254105
  H      -7.946299     -1.638247      1.624236
  H      -6.642452     -3.528722      2.608895
  H      -7.083723     -4.550717      1.240115
  H      -9.974856     -2.512128      2.604892
  H     -10.150095     -3.508433      4.047051
  H      -8.746611     -2.445294      3.866427
  H     -10.538227     -5.276879      2.136707
  H      -9.197050     -5.677606      1.054913
  H     -10.020478     -4.120587      0.907575
  H      -8.100684     -6.277087      2.974956
  H      -9.198160     -5.638031      4.180918
  H      -6.386359     -6.559888      6.235963
  H      -7.386104     -7.439972      5.069799
  H      -8.147104     -6.360454      6.240626
  H      -8.430150     -4.039929      5.780617
  H      -6.774640     -4.113263      6.394058
  H      -7.138969     -3.201151      4.917874
  H      -0.276354     -3.475930     10.782769
  H       0.657835     -2.387196      9.743670
  H      -0.916329     -1.888361     10.358633
  H      -1.043126     -2.555856      7.964819
  H      -2.090709     -3.502800      9.027808
  H      -0.361750     -6.722290      8.709765
  H      -1.691402     -5.845399      9.486731
  H      -0.035378     -5.629719     10.054092
  H       1.497032     -5.329325      7.520705
  H       1.573935     -4.257035      8.915411
  H       1.259328     -3.590319      7.304185
  H      -0.347726     -5.662988      6.323798
  H      -0.928763     -4.012664      6.179271
  H      -3.660520     -4.899831      8.227399
  H      -3.294312     -3.558018      7.126093
  H      -4.484411     -4.795284      6.653951
  H      -3.564994     -7.310854      6.443814
  H      -1.825440     -7.557848      6.661992
  H      -2.811650     -6.998197      8.010880
  N      -5.005624     -2.555742      4.525161
  N      -5.594096     -1.504443      4.903118
  H      -6.222026     -1.505239      5.714417
  H      -5.463594     -0.616627      4.409920
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658567-LOub/orca E -5716.097543256473
  N      -3.626535     -3.248682      2.100161
  C      -3.708309     -4.149995      0.966152
  C      -2.953232     -5.455098      1.266767
  N      -3.538045     -6.033922      2.494014
  C      -4.790429     -6.730081      2.188773
  C      -5.640109     -6.729199      3.431545
  N      -5.775658     -5.371491      3.981927
  Mo     -3.995611     -4.330328      3.856490
  N      -2.702406     -5.383861      5.028011
  C      -1.792573     -6.164080      4.200191
  C      -2.599320     -6.952527      3.177428
  H      -1.186763     -6.881705      4.775378
  H      -1.068288     -5.514150      3.666695
  H      -3.184962     -7.704066      3.721597
  H      -1.949180     -7.474411      2.453198
  H      -6.604596     -7.172030      3.153706
  H      -5.187504     -7.412243      4.180015
  H      -5.325807     -6.183527      1.403055
  H      -4.589886     -7.754219      1.826655
  H      -3.332808     -3.731413      0.020189
  H      -4.769810     -4.389749      0.792169
  H      -1.899587     -5.214486      1.464471
  H      -2.998548     -6.174154      0.425441
  C       1.625629     -0.073061      1.594056
  C       0.418170     -0.989773      1.822657
  C      -0.550127     -1.133686      0.629463
  C      -1.138385      0.238263      0.250975
  C       0.217719     -1.662719     -0.599814
  C      -1.664210     -2.194606      0.887327
  C      -2.527173     -2.249645      2.176993
  C      -1.680744     -2.664052      3.406205
  C      -3.201530     -0.880049      2.417647
  C      -7.668808     -2.472849      1.008007
  C      -7.465434     -3.720829      1.871269
  C      -8.703861     -4.210879      2.652240
  C      -9.400562     -3.045492      3.380367
  C      -9.731243     -4.805690      1.666347
  C      -8.328112     -5.376848      3.615124
  C      -7.128601     -5.307582      4.631284
  C      -7.292796     -6.510236      5.608009
  C      -7.327329     -4.077028      5.503157
  C      -0.434402     -2.697865      9.982228
  C      -1.116278     -3.296460      8.745690
  C      -0.490245     -4.598260      8.190591
  C      -0.688470     -5.751173      9.186492
  C       1.025387     -4.393555      7.992984
  C      -1.047841     -4.928452      6.775628
  C      -2.483321     -5.469831      6.479545
  C      -3.579609     -4.628346      7.152677
  C      -2.670139     -6.938641      6.938524
  H       1.314814      0.947038      1.336374
  H       2.224372     -0.017875      2.512763
  H       2.276936     -0.449815      0.795919
  H       0.791704     -1.989055      2.094235
  H      -0.143288     -0.601749      2.683284
  H      -1.965455      0.121473     -0.461897
  H      -1.511658      0.781035      1.126035
  H      -0.373153      0.860873     -0.230087
  H       0.758384     -2.588666     -0.358025
  H       0.943194     -0.925042     -0.964179
  H      -0.479768     -1.879081     -1.420788
  H      -2.359468     -2.082688      0.041256
  H      -1.185246     -3.181490      0.781171
  H      -1.358754     -1.824829      4.033547
  H      -0.791166     -3.228919      3.102418
  H      -2.319255     -3.337936      4.018532
  H      -4.053509     -1.030846      3.085067
  H      -2.517142     -0.145381      2.861662
  H      -3.587549     -0.482076      1.470859
  H      -6.735697     -2.235071      0.479260
  H      -8.455276     -2.615918      0.254444
  H      -7.932732     -1.602008      1.620695
  H      -6.646085     -3.531300      2.575209
  H      -7.141019     -4.547638      1.218787
  H      -9.955274     -2.428271      2.661522
  H     -10.121845     -3.427822      4.115199
  H      -8.688524     -2.395495      3.899411
  H     -10.604322     -5.195610      2.208663
  H      -9.291281     -5.630684      1.088740
  H     -10.087032     -4.044799      0.959384
  H      -8.174318     -6.260184      2.979146
  H      -9.223932     -5.593241      4.218735
  H      -6.393639     -6.598667      6.232325
  H      -7.446917     -7.462320      5.087186
  H      -8.156984     -6.341737      6.262461
  H      -8.375088     -4.024078      5.823539
  H      -6.696252     -4.133661      6.399487
  H      -7.080921     -3.195842      4.931989
  H      -0.364392     -3.429368     10.797824
  H       0.574647     -2.332300      9.756924
  H      -1.021911     -1.845889     10.349122
  H      -1.110845     -2.539923      7.945187
  H      -2.163502     -3.494228      9.005352
  H      -0.377523     -6.705744      8.742679
  H      -1.736561     -5.836340      9.498818
  H      -0.081531     -5.588690     10.086969
  H       1.479090     -5.292790      7.554322
  H       1.528931     -4.199236      8.947925
  H       1.221337     -3.548627      7.317709
  H      -0.350370     -5.659414      6.337527
  H      -0.952232     -4.010923      6.172154
  H      -3.698875     -4.899122      8.208449
  H      -3.348424     -3.560827      7.082403
  H      -4.522597     -4.822301      6.625214
  H      -3.561422     -7.346521      6.441983
  H      -1.810875     -7.570638      6.679038
  H      -2.821079     -7.005397      8.020530
  N      -4.904339     -2.645065      4.597442
  N      -5.464626     -1.591550      5.036960
  H      -6.069437     -1.605231      5.874955
  H      -5.338936     -0.678431      4.572185
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658567-LOub/orca E -5716.117097683484
  N      -3.623373     -3.268241      2.111375
  C      -3.698661     -4.164640      0.961900
  C      -2.939993     -5.464901      1.247927
  N      -3.530968     -6.052929      2.477830
  C      -4.796664     -6.747742      2.165355
  C      -5.649409     -6.753190      3.407654
  N      -5.787326     -5.391607      3.968989
  Mo     -4.006799     -4.347404      3.859592
  N      -2.710247     -5.402590      5.015915
  C      -1.787299     -6.186457      4.190777
  C      -2.586444     -6.978163      3.166381
  H      -1.181209     -6.899169      4.774774
  H      -1.060560     -5.535000      3.661750
  H      -3.176633     -7.732388      3.704794
  H      -1.935792     -7.498049      2.440001
  H      -6.617955     -7.192946      3.128156
  H      -5.200136     -7.443823      4.152163
  H      -5.327088     -6.194259      1.378329
  H      -4.594584     -7.770091      1.796379
  H      -3.324918     -3.733314      0.020427
  H      -4.760806     -4.406362      0.781340
  H      -1.885438     -5.225846      1.451291
  H      -2.981283     -6.182923      0.403896
  C       1.611010     -0.045880      1.571421
  C       0.411605     -0.972207      1.810728
  C      -0.566079     -1.126328      0.623931
  C      -1.168125      0.242331      0.247689
  C       0.196528     -1.652470     -0.610837
  C      -1.671385     -2.196306      0.892378
  C      -2.522871     -2.251548      2.188232
  C      -1.663567     -2.652182      3.414439
  C      -3.208373     -0.889643      2.437628
  C      -7.646039     -2.498298      0.963681
  C      -7.454532     -3.734904      1.847715
  C      -8.696722     -4.195872      2.645482
  C      -9.369947     -3.005363      3.359813
  C      -9.739127     -4.791159      1.675173
  C      -8.334057     -5.355352      3.624440
  C      -7.132385     -5.296507      4.633939
  C      -7.310777     -6.491275      5.614875
  C      -7.289781     -4.048570      5.503013
  C      -0.473299     -2.676749      9.974454
  C      -1.149853     -3.284939      8.738376
  C      -0.512896     -4.585726      8.187771
  C      -0.702236     -5.736793      9.190754
  C       1.001890     -4.369861      7.988908
  C      -1.068372     -4.925751      6.772226
  C      -2.499929     -5.477803      6.477577
  C      -3.603917     -4.639529      7.144997
  C      -2.677365     -6.945741      6.939438
  H       1.292693      0.975352      1.312952
  H       2.220725      0.018581      2.485688
  H       2.262543     -0.417013      0.766286
  H       0.793353     -1.971036      2.083317
  H      -0.148456     -0.588906      2.677669
  H      -2.002026      0.119092     -0.461091
  H      -1.542236      0.786598      1.125526
  H      -0.410097      0.873480     -0.240548
  H       0.746875     -2.577315     -0.371998
  H       0.916839     -0.909709     -0.984816
  H      -0.506983     -1.876155     -1.429032
  H      -2.373410     -2.092869      0.048068
  H      -1.184870     -3.181879      0.783427
  H      -1.345214     -1.811350      4.044920
  H      -0.770428     -3.215425      3.108187
  H      -2.287024     -3.329873      4.038969
  H      -4.049796     -1.059279      3.117884
  H      -2.527877     -0.144660      2.878169
  H      -3.611221     -0.489816      1.495300
  H      -6.711727     -2.279229      0.423710
  H      -8.440635     -2.638416      0.213284
  H      -7.895256     -1.609789      1.563181
  H      -6.626677     -3.546883      2.543734
  H      -7.141903     -4.579627      1.207460
  H      -9.919687     -2.386730      2.633692
  H     -10.095894     -3.362387      4.107746
  H      -8.644277     -2.355714      3.867637
  H     -10.618417     -5.160638      2.228323
  H      -9.313086     -5.634618      1.108033
  H     -10.089573     -4.035456      0.954975
  H      -8.199291     -6.251864      2.996678
  H      -9.232437     -5.551282      4.236419
  H      -6.406756     -6.593570      6.235037
  H      -7.489156     -7.448182      5.103392
  H      -8.169191     -6.299787      6.275618
  H      -8.333897     -3.973373      5.839183
  H      -6.644019     -4.106822      6.393177
  H      -7.035798     -3.160631      4.929492
  H      -0.397244     -3.404815     10.797244
  H       0.537122     -2.304115      9.751504
  H      -1.065768     -1.824673     10.341755
  H      -1.151520     -2.531712      7.931126
  H      -2.199182     -3.489422      8.994730
  H      -0.383074     -6.695275      8.753037
  H      -1.752194     -5.832121      9.505687
  H      -0.095947     -5.565542     10.093808
  H       1.463776     -5.270008      7.552838
  H       1.507537     -4.165569      8.944405
  H       1.193759     -3.524483      7.307546
  H      -0.362997     -5.654545      6.336050
  H      -0.977899     -4.008437      6.164017
  H      -3.717413     -4.906680      8.205730
  H      -3.390153     -3.565986      7.069042
  H      -4.553612     -4.837710      6.626668
  H      -3.567178     -7.365613      6.443962
  H      -1.810621     -7.574175      6.682573
  H      -2.828076     -7.010668      8.024665
  N      -4.796541     -2.746665      4.685474
  N      -5.319557     -1.699832      5.199466
  H      -5.889829     -1.736668      6.061827
  H      -5.195821     -0.764342      4.777647
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658567-LOub/orca E -5716.131297844564
  N      -3.618853     -3.291572      2.129198
  C      -3.685563     -4.183905      0.970249
  C      -2.927476     -5.481564      1.248842
  N      -3.526461     -6.072788      2.476774
  C      -4.798490     -6.764107      2.157063
  C      -5.660742     -6.769621      3.394103
  N      -5.803585     -5.407007      3.954782
  Mo     -4.023439     -4.361128      3.868992
  N      -2.722508     -5.414056      5.014740
  C      -1.790796     -6.202339      4.197183
  C      -2.582728     -6.999150      3.172519
  H      -1.186684     -6.908378      4.791524
  H      -1.061779     -5.551317      3.671926
  H      -3.178450     -7.753334      3.705426
  H      -1.930991     -7.518437      2.447004
  H      -6.630262     -7.206483      3.110200
  H      -5.219892     -7.463048      4.141148
  H      -5.318485     -6.207074      1.365757
  H      -4.594353     -7.785720      1.787153
  H      -3.310877     -3.742755      0.034143
  H      -4.746534     -4.424531      0.782214
  H      -1.873558     -5.245807      1.460456
  H      -2.963613     -6.199918      0.405047
  C       1.585996     -0.012101      1.557911
  C       0.398989     -0.950074      1.808175
  C      -0.584008     -1.120727      0.627465
  C      -1.203287      0.239629      0.249006
  C       0.177598     -1.644215     -0.608634
  C      -1.677205     -2.201531      0.906206
  C      -2.521665     -2.257407      2.204715
  C      -1.652364     -2.638460      3.429170
  C      -3.224946     -0.905697      2.455660
  C      -7.630309     -2.522195      0.910916
  C      -7.450118     -3.747657      1.811618
  C      -8.692998     -4.178928      2.625935
  C      -9.338856     -2.967999      3.330873
  C      -9.751831     -4.768327      1.670736
  C      -8.344986     -5.331653      3.618075
  C      -7.141734     -5.281912      4.621664
  C      -7.337522     -6.463583      5.611435
  C      -7.267481     -4.017916      5.474955
  C      -0.485508     -2.665751      9.964354
  C      -1.163663     -3.278148      8.732378
  C      -0.520647     -4.575239      8.178329
  C      -0.695448     -5.726610      9.183700
  C       0.990869     -4.348666      7.969541
  C      -1.082941     -4.919998      6.766270
  C      -2.511991     -5.481144      6.481915
  C      -3.615779     -4.649800      7.153420
  C      -2.677848     -6.948341      6.944385
  H       1.257383      1.005664      1.295963
  H       2.202832      0.065630      2.466929
  H       2.238349     -0.377324      0.749889
  H       0.791324     -1.944141      2.084594
  H      -0.161125     -0.571562      2.677499
  H      -2.039665      0.104935     -0.455603
  H      -1.581239      0.784335      1.125631
  H      -0.455436      0.879124     -0.244997
  H       0.738696     -2.563085     -0.369399
  H       0.889241     -0.896753     -0.991229
  H      -0.527405     -1.879143     -1.423123
  H      -2.381680     -2.110160      0.062438
  H      -1.180576     -3.182521      0.798862
  H      -1.341000     -1.792138      4.056545
  H      -0.755072     -3.196929      3.124227
  H      -2.259844     -3.316771      4.066746
  H      -4.057588     -1.089269      3.145308
  H      -2.553235     -0.148815      2.890231
  H      -3.642520     -0.510414      1.517481
  H      -6.697697     -2.322975      0.359468
  H      -8.432895     -2.657482      0.167318
  H      -7.861604     -1.619841      1.497966
  H      -6.612963     -3.564038      2.497806
  H      -7.152684     -4.606979      1.182782
  H      -9.882708     -2.345807      2.602674
  H     -10.066078     -3.301633      4.089222
  H      -8.598869     -2.324699      3.827698
  H     -10.634675     -5.116245      2.233146
  H      -9.343643     -5.626712      1.112066
  H     -10.095472     -4.016692      0.942212
  H      -8.230389     -6.239587      3.001990
  H      -9.245547     -5.504548      4.235387
  H      -6.434070     -6.576438      6.231329
  H      -7.534967     -7.423112      5.110598
  H      -8.191618     -6.250807      6.272595
  H      -8.307945     -3.922482      5.819219
  H      -6.613850     -4.072690      6.359985
  H      -7.007074     -3.130945      4.896223
  H      -0.399581     -3.391824     10.788754
  H       0.522675     -2.287003      9.738880
  H      -1.079278     -1.816366     10.337193
  H      -1.176424     -2.526663      7.922978
  H      -2.211543     -3.489118      8.990937
  H      -0.371935     -6.684699      8.746889
  H      -1.742836     -5.831885      9.505959
  H      -0.085661     -5.550700     10.084060
  H       1.456773     -5.246219      7.531172
  H       1.503087     -4.138500      8.920803
  H       1.173814     -3.502764      7.285471
  H      -0.374866     -5.644299      6.325938
  H      -1.001333     -4.002614      6.156631
  H      -3.713714     -4.915524      8.216815
  H      -3.419355     -3.573029      7.072009
  H      -4.572648     -4.853562      6.651406
  H      -3.568235     -7.376955      6.456695
  H      -1.808286     -7.571654      6.682672
  H      -2.819962     -7.014003      8.031317
  N      -4.700496     -2.854117      4.756544
  N      -5.184358     -1.818239      5.342573
  H      -5.715665     -1.882361      6.224320
  H      -5.061961     -0.869059      4.961382
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658567-LOub/orca E -5716.139612392805
  N      -3.617984     -3.312715      2.167800
  C      -3.688142     -4.196981      1.001787
  C      -2.941362     -5.500258      1.271374
  N      -3.545210     -6.090142      2.497074
  C      -4.824614     -6.770018      2.178853
  C      -5.694849     -6.766937      3.412180
  N      -5.835476     -5.404037      3.961281
  Mo     -4.048730     -4.365475      3.900485
  N      -2.738590     -5.425960      5.027210
  C      -1.810774     -6.224210      4.213340
  C      -2.607593     -7.020083      3.193902
  H      -1.210961     -6.928594      4.813351
  H      -1.077928     -5.579216      3.687238
  H      -3.209766     -7.769914      3.725466
  H      -1.961963     -7.542842      2.465737
  H      -6.667733     -7.195676      3.123928
  H      -5.268090     -7.462530      4.165763
  H      -5.333607     -6.209179      1.383873
  H      -4.626502     -7.793391      1.810432
  H      -3.312827     -3.748307      0.070129
  H      -4.750238     -4.427130      0.810551
  H      -1.885863     -5.275742      1.486608
  H      -2.981858     -6.218224      0.427949
  C       1.550449      0.028622      1.549219
  C       0.378955     -0.922974      1.812559
  C      -0.615554     -1.106228      0.643733
  C      -1.255928      0.245740      0.273172
  C       0.138034     -1.620628     -0.600313
  C      -1.693682     -2.199643      0.934299
  C      -2.525947     -2.262191      2.238765
  C      -1.640391     -2.625392      3.455690
  C      -3.247926     -0.922136      2.495549
  C      -7.580076     -2.586132      0.812356
  C      -7.424198     -3.782180      1.754245
  C      -8.680848     -4.173990      2.566830
  C      -9.317606     -2.935851      3.229950
  C      -9.736552     -4.774659      1.616053
  C      -8.360586     -5.303038      3.593851
  C      -7.170998     -5.247394      4.611536
  C      -7.395691     -6.407899      5.617590
  C      -7.274874     -3.963216      5.434260
  C      -0.448359     -2.671199      9.950101
  C      -1.139590     -3.283289      8.727118
  C      -0.498101     -4.575348      8.159315
  C      -0.648700     -5.729235      9.164608
  C       1.007477     -4.338573      7.925501
  C      -1.082186     -4.920102      6.756265
  C      -2.512656     -5.487833      6.495400
  C      -3.607050     -4.663987      7.184393
  C      -2.665131     -6.955382      6.957612
  H       1.208387      1.042493      1.290980
  H       2.178115      0.115248      2.449532
  H       2.198157     -0.326356      0.733450
  H       0.784316     -1.912153      2.085989
  H      -0.175923     -0.554316      2.688806
  H      -2.097296      0.101322     -0.422838
  H      -1.633549      0.784587      1.153053
  H      -0.522625      0.896551     -0.226744
  H       0.711150     -2.533319     -0.368273
  H       0.837350     -0.866639     -0.991295
  H      -0.572448     -1.863163     -1.407181
  H      -2.403292     -2.117562      0.094700
  H      -1.186927     -3.174528      0.823294
  H      -1.331661     -1.771341      4.073832
  H      -0.741833     -3.180065      3.148569
  H      -2.231397     -3.299687      4.110082
  H      -4.067514     -1.115276      3.199020
  H      -2.583107     -0.153608      2.918766
  H      -3.686312     -0.533598      1.564850
  H      -6.640076     -2.414089      0.265244
  H      -8.375030     -2.734405      0.063757
  H      -7.807731     -1.662058      1.365283
  H      -6.591568     -3.588019      2.443721
  H      -7.126438     -4.664745      1.159130
  H      -9.842840     -2.324821      2.479639
  H     -10.058753     -3.237898      3.987328
  H      -8.576485     -2.289736      3.719857
  H     -10.630934     -5.094705      2.175867
  H      -9.334290     -5.653712      1.087033
  H     -10.061516     -4.040065      0.862771
  H      -8.251019     -6.229385      3.004490
  H      -9.273147     -5.448508      4.200404
  H      -6.502542     -6.523783      6.250936
  H      -7.601297     -7.372015      5.129546
  H      -8.254690     -6.173611      6.264821
  H      -8.313356     -3.843461      5.775955
  H      -6.622750     -4.009943      6.320097
  H      -7.000572     -3.085633      4.844787
  H      -0.346853     -3.397629     10.771814
  H       0.555126     -2.287819      9.713690
  H      -1.038919     -1.825475     10.335043
  H      -1.169884     -2.531256      7.919089
  H      -2.183186     -3.499614      8.996620
  H      -0.325683     -6.684423      8.722272
  H      -1.689313     -5.844248      9.503384
  H      -0.026947     -5.551469     10.055793
  H       1.471957     -5.231836      7.478142
  H       1.535136     -4.125277      8.866989
  H       1.173883     -3.491325      7.239626
  H      -0.377707     -5.638559      6.302460
  H      -1.014769     -4.001374      6.147746
  H      -3.675373     -4.925806      8.250568
  H      -3.428025     -3.585505      7.092972
  H      -4.575244     -4.877869      6.710234
  H      -3.562733     -7.388115      6.488312
  H      -1.798973     -7.575148      6.679490
  H      -2.784923     -7.023503      8.046664
  N      -4.624258     -2.927873      4.848216
  N      -5.057579     -1.902647      5.506260
  H      -5.537237     -1.995615      6.409576
  H      -4.939579     -0.946612      5.155498
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658567-LOub/orca E -5716.147648092775
  N      -3.605102     -3.346501      2.206307
  C      -3.680325     -4.221351      1.036007
  C      -2.952755     -5.534529      1.303085
  N      -3.564081     -6.118896      2.525124
  C      -4.848233     -6.786980      2.210206
  C      -5.727457     -6.767802      3.438715
  N      -5.866980     -5.402596      3.965651
  Mo     -4.071251     -4.374553      3.933083
  N      -2.752635     -5.444359      5.044932
  C      -1.832224     -6.254986      4.236677
  C      -2.636635     -7.050107      3.224920
  H      -1.238888     -6.959134      4.842183
  H      -1.093950     -5.619093      3.708242
  H      -3.245120     -7.792898      3.758559
  H      -1.997569     -7.579587      2.496031
  H      -6.701574     -7.191909      3.145568
  H      -5.315887     -7.460215      4.203915
  H      -5.345913     -6.226853      1.408628
  H      -4.658114     -7.814576      1.849043
  H      -3.298605     -3.769148      0.109258
  H      -4.743661     -4.436587      0.838532
  H      -1.895464     -5.324557      1.522809
  H      -2.999606     -6.252524      0.460666
  C       1.512362      0.074465      1.541744
  C       0.360048     -0.894668      1.817861
  C      -0.648206     -1.089679      0.663587
  C      -1.314145      0.252733      0.306941
  C       0.095013     -1.588775     -0.592108
  C      -1.706906     -2.199656      0.964675
  C      -2.526311     -2.276910      2.275540
  C      -1.622858     -2.623051      3.483435
  C      -3.272032     -0.952714      2.541535
  C      -7.533186     -2.639507      0.715268
  C      -7.402241     -3.808109      1.692722
  C      -8.670251     -4.161919      2.502720
  C      -9.290437     -2.901630      3.136839
  C      -9.728014     -4.763154      1.555026
  C      -8.379630     -5.272348      3.556105
  C      -7.204183     -5.213939      4.589636
  C      -7.463008     -6.353597      5.609527
  C      -7.287318     -3.913310      5.382690
  C      -0.406830     -2.677537      9.937196
  C      -1.110760     -3.289941      8.723394
  C      -0.467916     -4.573384      8.138315
  C      -0.586232     -5.731565      9.141474
  C       1.029257     -4.319376      7.874837
  C      -1.076700     -4.918961      6.746436
  C      -2.506693     -5.499428      6.512301
  C      -3.593063     -4.689898      7.224811
  C      -2.638722     -6.968061      6.975983
  H       1.152485      1.083462      1.292213
  H       2.151846      0.167806      2.432101
  H       2.153049     -0.266265      0.715498
  H       0.781846     -1.878217      2.083876
  H      -0.187412     -0.540012      2.703486
  H      -2.160320      0.097995     -0.379632
  H      -1.691329      0.780420      1.192636
  H      -0.598342      0.918292     -0.197104
  H       0.682197     -2.494351     -0.371927
  H       0.778724     -0.825169     -0.989417
  H      -0.622244     -1.837316     -1.389962
  H      -2.422342     -2.126645      0.130162
  H      -1.187343     -3.166402      0.847212
  H      -1.316076     -1.758571      4.087436
  H      -0.723532     -3.173807      3.174051
  H      -2.199348     -3.290235      4.154852
  H      -4.074873     -1.156613      3.261400
  H      -2.615866     -0.170527      2.950749
  H      -3.735600     -0.574336      1.619955
  H      -6.586948     -2.495738      0.172244
  H      -8.322421     -2.798357     -0.035850
  H      -7.753337     -1.696727      1.237185
  H      -6.573085     -3.606939      2.384656
  H      -7.107470     -4.710962      1.128837
  H      -9.795952     -2.293133      2.372335
  H     -10.043807     -3.177741      3.890667
  H      -8.543391     -2.262147      3.624829
  H     -10.632409     -5.055606      2.112092
  H      -9.337452     -5.659523      1.048536
  H     -10.033249     -4.039682      0.784338
  H      -8.277216     -6.213995      2.991651
  H      -9.303969     -5.391061      4.149620
  H      -6.583602     -6.472067      6.260065
  H      -7.672788     -7.320498      5.130245
  H      -8.329647     -6.100631      6.238387
  H      -8.323477     -3.766131      5.719634
  H      -6.639518     -3.958180      6.270110
  H      -6.992638     -3.048696      4.783208
  H      -0.287018     -3.405419     10.753953
  H       0.589800     -2.286455      9.688356
  H      -0.996717     -1.838304     10.334968
  H      -1.162168     -2.535812      7.919168
  H      -2.148443     -3.515204      9.005327
  H      -0.260259     -6.680799      8.690706
  H      -1.618142     -5.860950      9.498172
  H       0.048443     -5.549993     10.021662
  H       1.494661     -5.205533      7.416523
  H       1.573351     -4.101204      8.804760
  H       1.172087     -3.469882      7.187827
  H      -0.374757     -5.627542      6.275918
  H      -1.029737     -3.997978      6.140613
  H      -3.621744     -4.944006      8.293651
  H      -3.438481     -3.610074      7.119409
  H      -4.572286     -4.926411      6.785674
  H      -3.544729     -7.406415      6.530616
  H      -1.776900     -7.582382      6.677668
  H      -2.729731     -7.037562      8.066884
  N      -4.581737     -2.958897      4.933111
  N      -4.968550     -1.940841      5.640727
  H      -5.397397     -2.055490      6.562685
  H      -4.862601     -0.983575      5.300304
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658567-LOub/orca E -5716.144712954749
  N      -3.598171     -3.309260      2.208752
  C      -3.652153     -4.215844      1.021166
  C      -2.929279     -5.540966      1.315147
  N      -3.563275     -6.126071      2.551352
  C      -4.860094     -6.809773      2.222979
  C      -5.770545     -6.783088      3.445819
  N      -5.919935     -5.387552      3.975744
  Mo     -4.106011     -4.329617      3.974726
  N      -2.767116     -5.421417      5.111795
  C      -1.825813     -6.256120      4.300687
  C      -2.628650     -7.059532      3.275136
  H      -1.239626     -6.959400      4.913815
  H      -1.081226     -5.624171      3.775617
  H      -3.242557     -7.799593      3.806679
  H      -1.980846     -7.592335      2.556213
  H      -6.738753     -7.209896      3.137254
  H      -5.372078     -7.470906      4.222091
  H      -5.346879     -6.254379      1.410849
  H      -4.664278     -7.839721      1.871304
  H      -3.255977     -3.772369      0.096248
  H      -4.712471     -4.434958      0.808750
  H      -1.875232     -5.329092      1.549288
  H      -2.964524     -6.265647      0.477788
  C       1.520829      0.134722      1.462799
  C       0.373480     -0.832882      1.764913
  C      -0.631767     -1.066742      0.615127
  C      -1.305023      0.261078      0.218897
  C       0.116408     -1.597440     -0.624782
  C      -1.684409     -2.173735      0.946466
  C      -2.505682     -2.218371      2.257939
  C      -1.590353     -2.519484      3.481906
  C      -3.262249     -0.892792      2.488074
  C      -7.563886     -2.632775      0.691637
  C      -7.438494     -3.800971      1.670702
  C      -8.718253     -4.176117      2.451955
  C      -9.371617     -2.925523      3.072812
  C      -9.745645     -4.792966      1.481007
  C      -8.434120     -5.283918      3.511793
  C      -7.282968     -5.212903      4.573557
  C      -7.551228     -6.356607      5.587324
  C      -7.402695     -3.912728      5.367846
  C      -0.292634     -2.762565     10.019937
  C      -1.029846     -3.346931      8.811753
  C      -0.407852     -4.620783      8.184523
  C      -0.506308     -5.799051      9.166426
  C       1.083533     -4.367386      7.888678
  C      -1.052976     -4.935240      6.801426
  C      -2.491247     -5.505487      6.590045
  C      -3.554358     -4.707615      7.355122
  C      -2.624075     -6.983210      7.025835
  H       1.155163      1.134162      1.183937
  H       2.158217      0.257056      2.351379
  H       2.164929     -0.226005      0.647444
  H       0.800545     -1.806184      2.059658
  H      -0.177487     -0.455854      2.639378
  H      -2.149267      0.081494     -0.464392
  H      -1.686813      0.811878      1.088721
  H      -0.592059      0.916129     -0.303151
  H       0.708537     -2.493064     -0.377622
  H       0.796419     -0.841248     -1.042716
  H      -0.598281     -1.872983     -1.416378
  H      -2.398986     -2.128834      0.108921
  H      -1.159000     -3.140710      0.857851
  H      -1.289409     -1.634209      4.058357
  H      -0.686715     -3.070129      3.184024
  H      -2.163963     -3.183402      4.183614
  H      -4.064095     -1.082933      3.212593
  H      -2.612250     -0.094504      2.876323
  H      -3.728197     -0.544061      1.555267
  H      -6.606594     -2.473727      0.171537
  H      -8.332803     -2.802489     -0.078216
  H      -7.810550     -1.694165      1.209737
  H      -6.629734     -3.587169      2.381308
  H      -7.116687     -4.698654      1.112891
  H      -9.869298     -2.324296      2.297137
  H     -10.137437     -3.213758      3.809714
  H      -8.645266     -2.275096      3.577456
  H     -10.657506     -5.099882      2.018249
  H      -9.330097     -5.682963      0.982672
  H     -10.045104     -4.073465      0.704065
  H      -8.305323     -6.223900      2.949246
  H      -9.370326     -5.415577      4.083832
  H      -6.685329     -6.464440      6.257946
  H      -7.737722     -7.325857      5.102910
  H      -8.435329     -6.115094      6.196421
  H      -8.448484     -3.779096      5.680181
  H      -6.776097     -3.951317      6.270699
  H      -7.103833     -3.042535      4.777141
  H      -0.155908     -3.507883     10.818451
  H       0.699473     -2.370631      9.753893
  H      -0.868628     -1.929054     10.449394
  H      -1.097715     -2.575903      8.024669
  H      -2.061335     -3.573519      9.115285
  H      -0.195991     -6.740225      8.687930
  H      -1.529858     -5.931354      9.546102
  H       0.151143     -5.638326     10.034171
  H       1.533416     -5.245968      7.400660
  H       1.651753     -4.170595      8.809211
  H       1.212824     -3.504261      7.215696
  H      -0.365917     -5.636892      6.299006
  H      -1.016875     -4.001890      6.213901
  H      -3.552698     -4.989163      8.417676
  H      -3.396011     -3.626171      7.272834
  H      -4.548234     -4.927796      6.941067
  H      -3.543758     -7.405039      6.592242
  H      -1.774354     -7.598186      6.695305
  H      -2.690744     -7.074813      8.117047
  N      -4.644240     -2.891979      4.962374
  N      -5.048449     -1.864336      5.659134
  H      -5.488672     -1.973864      6.578162
  H      -4.944969     -0.907843      5.310433
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658567-LOub/orca E -5716.152781095669
  N      -3.579205     -3.357837      2.258175
  C      -3.648292     -4.234941      1.073811
  C      -2.942130     -5.562598      1.343815
  N      -3.573663     -6.150202      2.558631
  C      -4.866061     -6.807059      2.230930
  C      -5.774938     -6.776701      3.445603
  N      -5.922550     -5.402346      3.965193
  Mo     -4.110287     -4.362266      3.991057
  N      -2.765309     -5.456727      5.089705
  C      -1.843325     -6.287312      4.281293
  C      -2.654964     -7.082618      3.268632
  H      -1.259140     -6.991707      4.891214
  H      -1.100703     -5.657545      3.754445
  H      -3.271665     -7.820343      3.799257
  H      -2.016292     -7.614683      2.541903
  H      -6.745245     -7.194072      3.131633
  H      -5.388347     -7.468646      4.222927
  H      -5.341416     -6.241907      1.420138
  H      -4.681458     -7.837300      1.875397
  H      -3.252323     -3.778217      0.157261
  H      -4.711133     -4.436424      0.863017
  H      -1.886314     -5.366396      1.580539
  H      -2.987947     -6.277582      0.500355
  C       1.484278      0.148798      1.462452
  C       0.356284     -0.834537      1.778307
  C      -0.670275     -1.069296      0.648920
  C      -1.367716      0.253151      0.281490
  C       0.057497     -1.578456     -0.611111
  C      -1.704735     -2.191863      0.988825
  C      -2.504998     -2.259650      2.310198
  C      -1.572617     -2.556085      3.512090
  C      -3.279870     -0.953088      2.568112
  C      -7.509626     -2.670972      0.634666
  C      -7.403335     -3.820502      1.635279
  C      -8.685114     -4.153498      2.428975
  C      -9.302410     -2.882122      3.041285
  C      -9.733345     -4.754788      1.471052
  C      -8.423775     -5.252248      3.499425
  C      -7.268783     -5.195690      4.556320
  C      -7.563683     -6.326420      5.574564
  C      -7.337944     -3.890273      5.336761
  C      -0.334548     -2.708122      9.959167
  C      -1.057736     -3.315020      8.755736
  C      -0.423496     -4.592995      8.149807
  C      -0.516083     -5.756767      9.147461
  C       1.065708     -4.330329      7.855493
  C      -1.060021     -4.933232      6.769363
  C      -2.492338     -5.518535      6.561152
  C      -3.566721     -4.716444      7.296044
  C      -2.618873     -6.988133      7.023488
  H       1.101639      1.145663      1.201993
  H       2.138992      0.269975      2.337255
  H       2.114279     -0.194092      0.630005
  H       0.798424     -1.805128      2.055683
  H      -0.179732     -0.475971      2.668274
  H      -2.221709      0.070400     -0.386916
  H      -1.740775      0.787291      1.163933
  H      -0.674948      0.924336     -0.245018
  H       0.662368     -2.469989     -0.386230
  H       0.720684     -0.812018     -1.034286
  H      -0.669470     -1.852478     -1.390434
  H      -2.429132     -2.145696      0.161232
  H      -1.171102     -3.151786      0.882358
  H      -1.273726     -1.664262      4.078187
  H      -0.669195     -3.099208      3.203869
  H      -2.120379     -3.208720      4.218935
  H      -4.062737     -1.157717      3.310552
  H      -2.634630     -0.149092      2.949030
  H      -3.772700     -0.602178      1.651831
  H      -6.554096     -2.543095      0.105656
  H      -8.285983     -2.838947     -0.126336
  H      -7.732773     -1.717377      1.133486
  H      -6.584836     -3.613231      2.338094
  H      -7.101135     -4.735165      1.096641
  H      -9.787628     -2.273633      2.265015
  H     -10.070335     -3.145613      3.783397
  H      -8.557476     -2.248372      3.538272
  H     -10.648937     -5.031866      2.015723
  H      -9.344359     -5.660230      0.981497
  H     -10.018713     -4.037923      0.688211
  H      -8.319754     -6.203143      2.952811
  H      -9.362556     -5.354979      4.071874
  H      -6.701172     -6.451887      6.244834
  H      -7.771462     -7.290267      5.089998
  H      -8.441474     -6.066706      6.184106
  H      -8.372754     -3.719801      5.665862
  H      -6.698105     -3.945809      6.227750
  H      -7.018963     -3.031906      4.740276
  H      -0.198898     -3.439502     10.769025
  H       0.656640     -2.315024      9.695675
  H      -0.917759     -1.872570     10.371988
  H      -1.127459     -2.557119      7.957159
  H      -2.089961     -3.542644      9.052538
  H      -0.194305     -6.700965      8.685302
  H      -1.539391     -5.894022      9.522390
  H       0.133453     -5.577768     10.016158
  H       1.525732     -5.210835      7.383160
  H       1.628193     -4.113146      8.773588
  H       1.188873     -3.477693      7.170002
  H      -0.365001     -5.634576      6.281261
  H      -1.028400     -4.009312      6.168510
  H      -3.562440     -4.966604      8.364644
  H      -3.425782     -3.636366      7.181638
  H      -4.556773     -4.965828      6.887192
  H      -3.535925     -7.422269      6.599624
  H      -1.767946     -7.606686      6.709215
  H      -2.685116     -7.057705      8.115216
  N      -4.573154     -2.962335      5.047564
  N      -4.917910     -1.953695      5.804048
  H      -5.311054     -2.098115      6.733245
  H      -4.813179     -0.994755      5.478873
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658567-LOub/orca E -5716.156773265422
  N      -3.557782     -3.413206      2.297662
  C      -3.654720     -4.269547      1.118172
  C      -2.973800     -5.606361      1.375377
  N      -3.602964     -6.187118      2.581853
  C      -4.896031     -6.823252      2.264300
  C      -5.795880     -6.771592      3.477237
  N      -5.929654     -5.404323      3.975137
  Mo     -4.111488     -4.395707      4.005326
  N      -2.770036     -5.486507      5.085407
  C      -1.873388     -6.324800      4.280452
  C      -2.698656     -7.118936      3.288041
  H      -1.291159     -7.029640      4.892503
  H      -1.130015     -5.705774      3.741428
  H      -3.317172     -7.846358      3.831099
  H      -2.070770     -7.664233      2.560557
  H      -6.771532     -7.181354      3.167233
  H      -5.415900     -7.461482      4.260260
  H      -5.366863     -6.257985      1.450360
  H      -4.729507     -7.859611      1.915667
  H      -3.256095     -3.814342      0.202580
  H      -4.723295     -4.448762      0.912949
  H      -1.912638     -5.429489      1.604791
  H      -3.038595     -6.314798      0.526991
  C       1.443415      0.167459      1.486381
  C       0.333464     -0.837517      1.798703
  C      -0.718563     -1.048817      0.688063
  C      -1.440887      0.275706      0.379895
  C      -0.017317     -1.510663     -0.605156
  C      -1.732996     -2.192911      1.016959
  C      -2.507243     -2.304366      2.350743
  C      -1.550431     -2.610583      3.524201
  C      -3.295242     -1.015415      2.649940
  C      -7.424975     -2.732003      0.557165
  C      -7.347982     -3.849066      1.596670
  C      -8.645094     -4.138872      2.382404
  C      -9.242381     -2.841994      2.961261
  C      -9.695675     -4.738931      1.425576
  C      -8.417600     -5.218547      3.478363
  C      -7.274342     -5.158192      4.547266
  C      -7.603745     -6.261681      5.586078
  C      -7.322260     -3.836886      5.301537
  C      -0.327263     -2.683318      9.916299
  C      -1.050526     -3.300494      8.717865
  C      -0.410709     -4.577191      8.115036
  C      -0.485636     -5.735960      9.120062
  C       1.073909     -4.303409      7.806187
  C      -1.056913     -4.930049      6.742215
  C      -2.485714     -5.527871      6.550453
  C      -3.558961     -4.734268      7.294306
  C      -2.592179     -6.994247      7.027173
  H       1.043195      1.167744      1.266945
  H       2.118395      0.268176      2.348713
  H       2.055982     -0.142181      0.627702
  H       0.791242     -1.812005      2.036055
  H      -0.183849     -0.512789      2.713040
  H      -2.306804      0.103500     -0.276679
  H      -1.802630      0.774302      1.288172
  H      -0.768197      0.974338     -0.137830
  H       0.599883     -2.404142     -0.423559
  H       0.629479     -0.724519     -1.018533
  H      -0.760989     -1.765653     -1.375771
  H      -2.471482     -2.131036      0.202923
  H      -1.190826     -3.143848      0.875442
  H      -1.237893     -1.715913      4.078619
  H      -0.653698     -3.152991      3.194343
  H      -2.079614     -3.254824      4.238694
  H      -4.049935     -1.240913      3.415436
  H      -2.649848     -0.205803      3.020798
  H      -3.822772     -0.659823      1.754366
  H      -6.461483     -2.635459      0.035331
  H      -8.194847     -2.915051     -0.207450
  H      -7.640721     -1.758915      1.021383
  H      -6.536532     -3.629562      2.305049
  H      -7.049293     -4.786007      1.094461
  H      -9.701522     -2.236813      2.166167
  H     -10.027585     -3.074773      3.696166
  H      -8.489904     -2.216893      3.458765
  H     -10.623112     -4.984990      1.966032
  H      -9.320442     -5.663244      0.960134
  H      -9.957225     -4.033152      0.624028
  H      -8.322813     -6.184799      2.955795
  H      -9.365709     -5.293867      4.040172
  H      -6.753302     -6.386195      6.272649
  H      -7.817678     -7.232132      5.116624
  H      -8.487217     -5.977946      6.177020
  H      -8.354954     -3.634035      5.620933
  H      -6.689520     -3.892402      6.197221
  H      -6.974514     -2.999081      4.692348
  H      -0.186115     -3.410040     10.730092
  H       0.661908     -2.287222      9.647880
  H      -0.913758     -1.847916     10.325723
  H      -1.128047     -2.546437      7.915764
  H      -2.081466     -3.532202      9.018182
  H      -0.157138     -6.679849      8.660869
  H      -1.505999     -5.880989      9.501348
  H       0.167153     -5.545796      9.984546
  H       1.538459     -5.183519      7.336503
  H       1.641893     -4.073919      8.718439
  H       1.183347     -3.454455      7.113041
  H      -0.360236     -5.628210      6.250237
  H      -1.038825     -4.008539      6.136856
  H      -3.524671     -4.964655      8.367765
  H      -3.439797     -3.654950      7.157392
  H      -4.552455     -5.012605      6.913316
  H      -3.513889     -7.438386      6.623315
  H      -1.741715     -7.610916      6.705601
  H      -2.639356     -7.053195      8.120931
  N      -4.538331     -2.990273      5.079035
  N      -4.847634     -1.986270      5.848133
  H      -5.201841     -2.137255      6.794432
  H      -4.761867     -1.026146      5.513554
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658567-LOub/orca E -5716.159301881782
  N      -3.516611     -3.463288      2.333394
  C      -3.625378     -4.299100      1.147351
  C      -2.968310     -5.647202      1.399741
  N      -3.608820     -6.226960      2.598314
  C      -4.902688     -6.853161      2.277876
  C      -5.803897     -6.785233      3.487518
  N      -5.930468     -5.416088      3.966972
  Mo     -4.106546     -4.434576      4.012586
  N      -2.773535     -5.516769      5.094469
  C      -1.885558     -6.360882      4.295374
  C      -2.715189     -7.158262      3.312069
  H      -1.305263     -7.064348      4.911177
  H      -1.139447     -5.749404      3.749957
  H      -3.336251     -7.877514      3.863319
  H      -2.089648     -7.715596      2.590726
  H      -6.780308     -7.195491      3.178241
  H      -5.429023     -7.471053      4.277584
  H      -5.366530     -6.290371      1.457841
  H      -4.747163     -7.894289      1.936447
  H      -3.210763     -3.843107      0.238037
  H      -4.695419     -4.459382      0.931157
  H      -1.904916     -5.486597      1.631958
  H      -3.040388     -6.346853      0.544015
  C       1.416680      0.201062      1.455733
  C       0.327160     -0.819272      1.790714
  C      -0.753204     -1.033457      0.708211
  C      -1.500401      0.284440      0.430914
  C      -0.081079     -1.472923     -0.608306
  C      -1.744319     -2.195641      1.048481
  C      -2.493340     -2.341065      2.395011
  C      -1.519316     -2.662059      3.548588
  C      -3.295713     -1.069359      2.728381
  C      -7.402583     -2.715828      0.518836
  C      -7.329430     -3.820589      1.572032
  C      -8.631429     -4.108530      2.349082
  C      -9.224091     -2.809805      2.929255
  C      -9.680691     -4.699364      1.384874
  C      -8.415177     -5.193415      3.441949
  C      -7.279985     -5.144027      4.520414
  C      -7.635008     -6.239644      5.560319
  C      -7.316561     -3.819867      5.271579
  C      -0.307239     -2.652286      9.886776
  C      -1.036586     -3.281487      8.697896
  C      -0.400915     -4.565177      8.105624
  C      -0.463274     -5.711592      9.125603
  C       1.080410     -4.291647      7.780328
  C      -1.057565     -4.934457      6.741294
  C      -2.484311     -5.541618      6.558381
  C      -3.559605     -4.752926      7.304001
  C      -2.582161     -7.004593      7.051104
  H       0.997950      1.198213      1.257005
  H       2.114516      0.301684      2.299751
  H       2.007777     -0.094008      0.576918
  H       0.801668     -1.790742      2.007483
  H      -0.166755     -0.507194      2.722114
  H      -2.377462      0.106980     -0.209468
  H      -1.849809      0.767603      1.352175
  H      -0.848438      0.998253     -0.093053
  H       0.549295     -2.362096     -0.452492
  H       0.547034     -0.674864     -1.027848
  H      -0.841665     -1.726659     -1.362844
  H      -2.499188     -2.135171      0.248454
  H      -1.191591     -3.137085      0.884811
  H      -1.191751     -1.767677      4.094824
  H      -0.629942     -3.205728      3.200580
  H      -2.040919     -3.306143      4.269391
  H      -4.023242     -1.317278      3.511441
  H      -2.654036     -0.252748      3.090349
  H      -3.852726     -0.713686      1.850535
  H      -6.435722     -2.621635      0.002602
  H      -8.165993     -2.911855     -0.249022
  H      -7.626252     -1.738569      0.970546
  H      -6.527209     -3.587121      2.286579
  H      -7.020131     -4.762097      1.085175
  H      -9.667915     -2.195996      2.131947
  H     -10.020528     -3.039950      3.653076
  H      -8.471573     -2.195216      3.439701
  H     -10.612001     -4.942167      1.920295
  H      -9.308133     -5.624336      0.918132
  H      -9.934266     -3.989213      0.584581
  H      -8.323047     -6.159659      2.918611
  H      -9.367711     -5.265619      3.996785
  H      -6.796201     -6.367543      6.260709
  H      -7.847088     -7.210870      5.090984
  H      -8.525839     -5.948205      6.136242
  H      -8.348347     -3.598959      5.581290
  H      -6.692608     -3.884208      6.172343
  H      -6.945355     -2.990836      4.663860
  H      -0.165967     -3.369946     10.708709
  H       0.682462     -2.262965      9.609983
  H      -0.889951     -1.809938     10.287504
  H      -1.116287     -2.535529      7.888264
  H      -2.066824     -3.507311      9.004753
  H      -0.133164     -6.659413      8.675528
  H      -1.480571     -5.856383      9.515155
  H       0.194233     -5.507716      9.983552
  H       1.543705     -5.176993      7.319017
  H       1.655109     -4.047947      8.684837
  H       1.181345     -3.451825      7.074650
  H      -0.360684     -5.632912      6.249067
  H      -1.047498     -4.017493      6.129113
  H      -3.504797     -4.964497      8.380560
  H      -3.455669     -3.675616      7.147542
  H      -4.554056     -5.054139      6.943201
  H      -3.507173     -7.453856      6.660316
  H      -1.733661     -7.624345      6.730444
  H      -2.619983     -7.051746      8.145722
  N      -4.528057     -3.018616      5.084808
  N      -4.825211     -2.016654      5.854151
  H      -5.148366     -2.167274      6.813230
  H      -4.772788     -1.056536      5.507823
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658567-LOub/orca E -5716.161287744209
  N      -3.502615     -3.501292      2.363563
  C      -3.639835     -4.322945      1.168919
  C      -3.004240     -5.683217      1.412743
  N      -3.645425     -6.258594      2.615683
  C      -4.946550     -6.876480      2.304181
  C      -5.838931     -6.791330      3.520639
  N      -5.950188     -5.413943      3.984658
  Mo     -4.116651     -4.461451      4.024587
  N      -2.780927     -5.534699      5.101295
  C      -1.906159     -6.390334      4.298561
  C      -2.752597     -7.191440      3.331612
  H      -1.322800     -7.093301      4.912687
  H      -1.161065     -5.789500      3.738967
  H      -3.372327     -7.899774      3.898622
  H      -2.137991     -7.763797      2.611969
  H      -6.819081     -7.200887      3.221440
  H      -5.462685     -7.473446      4.313702
  H      -5.410227     -6.315101      1.482394
  H      -4.805724     -7.921924      1.968407
  H      -3.218160     -3.872189      0.260146
  H      -4.713740     -4.464406      0.952860
  H      -1.936121     -5.539765      1.634588
  H      -3.094415     -6.375950      0.552738
  C       1.370536      0.217162      1.502150
  C       0.289194     -0.818581      1.817892
  C      -0.803385     -1.006388      0.742842
  C      -1.565004      0.312967      0.514709
  C      -0.148253     -1.403446     -0.596293
  C      -1.778965     -2.183699      1.067946
  C      -2.501447     -2.365396      2.424237
  C      -1.501064     -2.702000      3.550709
  C      -3.306288     -1.105329      2.793479
  C      -7.294395     -2.788225      0.460697
  C      -7.267677     -3.856369      1.553816
  C      -8.594907     -4.102709      2.302524
  C      -9.173124     -2.780315      2.843214
  C      -9.634186     -4.692289      1.326637
  C      -8.421341     -5.169284      3.419783
  C      -7.306176     -5.113369      4.517057
  C      -7.690369     -6.183796      5.573963
  C      -7.337471     -3.774607      5.243170
  C      -0.257478     -2.633725      9.844009
  C      -0.995492     -3.270312      8.663808
  C      -0.369113     -4.561880      8.078733
  C      -0.423192     -5.698620      9.110002
  C       1.109457     -4.295555      7.733568
  C      -1.042937     -4.940677      6.725780
  C      -2.471773     -5.547070      6.562833
  C      -3.536340     -4.753356      7.319491
  C      -2.566417     -7.006284      7.071134
  H       0.943587      1.217530      1.339233
  H       2.077097      0.294942      2.341507
  H       1.953013     -0.047650      0.607871
  H       0.769755     -1.794544      2.000472
  H      -0.195283     -0.536690      2.764637
  H      -2.446123      0.147217     -0.123682
  H      -1.910824      0.763337      1.454211
  H      -0.924039      1.049096      0.007760
  H       0.487827     -2.294191     -0.475322
  H       0.470879     -0.589909     -0.999667
  H      -0.918209     -1.638088     -1.347851
  H      -2.547513     -2.111929      0.281446
  H      -1.220497     -3.116655      0.875736
  H      -1.147775     -1.808618      4.083819
  H      -0.625498     -3.250933      3.175077
  H      -2.011431     -3.346699      4.284533
  H      -4.003440     -1.371000      3.595840
  H      -2.661165     -0.285153      3.141743
  H      -3.893108     -0.749031      1.935214
  H      -6.312019     -2.725782     -0.031248
  H      -8.038701     -3.001928     -0.321126
  H      -7.516999     -1.792762      0.871882
  H      -6.485288     -3.605905      2.284954
  H      -6.954688     -4.818126      1.110878
  H      -9.577657     -2.170846      2.021747
  H      -9.996931     -2.978256      3.546098
  H      -8.421068     -2.175287      3.365874
  H     -10.581555     -4.906226      1.846305
  H      -9.269632     -5.633777      0.886687
  H      -9.856032     -3.993407      0.507106
  H      -8.331928     -6.147080      2.917073
  H      -9.385939     -5.217997      3.956331
  H      -6.866690     -6.301979      6.294137
  H      -7.898447     -7.164211      5.121945
  H      -8.591135     -5.874794      6.124982
  H      -8.370288     -3.535214      5.534421
  H      -6.725614     -3.829481      6.152974
  H      -6.943965     -2.963416      4.624708
  H      -0.118205     -3.343982     10.672955
  H       0.733874     -2.253889      9.559277
  H      -0.833539     -1.783196     10.237503
  H      -1.075295     -2.530737      7.848105
  H      -2.025915     -3.487524      8.977542
  H      -0.096893     -6.650555      8.665290
  H      -1.437856     -5.839459      9.508717
  H       0.241261     -5.487392      9.961063
  H       1.565793     -5.187503      7.277542
  H       1.694506     -4.042822      8.629179
  H       1.204477     -3.463846      7.017173
  H      -0.353500     -5.643172      6.228062
  H      -1.039098     -4.027117      6.108725
  H      -3.454355     -4.947400      8.397683
  H      -3.438131     -3.678590      7.144241
  H      -4.537475     -5.065828      6.986784
  H      -3.501456     -7.453535      6.701782
  H      -1.727307     -7.634906      6.742634
  H      -2.584615     -7.042268      8.166936
  N      -4.526976     -3.030657      5.090022
  N      -4.808150     -2.026337      5.859264
  H      -5.094523     -2.170197      6.832236
  H      -4.794143     -1.067425      5.501819
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658567-LOub/orca E -5716.162979584323
  N      -3.456728     -3.540964      2.383622
  C      -3.602746     -4.350458      1.177646
  C      -2.985541     -5.719116      1.422401
  N      -3.639873     -6.290248      2.622842
  C      -4.940997     -6.908074      2.302652
  C      -5.840924     -6.814427      3.516104
  N      -5.950650     -5.430315      3.971741
  Mo     -4.115333     -4.491818      4.023082
  N      -2.778542     -5.546664      5.109478
  C      -1.901768     -6.410727      4.312722
  C      -2.750416     -7.219630      3.351800
  H      -1.319066     -7.110255      4.931818
  H      -1.154913     -5.816975      3.748271
  H      -3.373159     -7.918718      3.926846
  H      -2.136455     -7.804160      2.641575
  H      -6.818959     -7.229947      3.218603
  H      -5.465101     -7.490996      4.313401
  H      -5.396104     -6.348898      1.474729
  H      -4.802642     -7.955559      1.972686
  H      -3.161515     -3.904203      0.276346
  H      -4.675106     -4.477342      0.946283
  H      -1.916706     -5.588594      1.646948
  H      -3.080994     -6.406550      0.559194
  C       1.351069      0.251492      1.493962
  C       0.283982     -0.796129      1.819216
  C      -0.809156     -1.004955      0.749440
  C      -1.591368      0.301181      0.515873
  C      -0.153016     -1.397133     -0.590835
  C      -1.763947     -2.195885      1.084393
  C      -2.478022     -2.388940      2.444889
  C      -1.469750     -2.727858      3.565043
  C      -3.290409     -1.135391      2.816528
  C      -7.336139     -2.723725      0.459997
  C      -7.289508     -3.797332      1.547358
  C      -8.610436     -4.072453      2.294902
  C      -9.198362     -2.765710      2.861858
  C      -9.647995     -4.651818      1.311498
  C      -8.422833     -5.159565      3.390820
  C      -7.311796     -5.121698      4.493460
  C      -7.710551     -6.197941      5.538261
  C      -7.334085     -3.790183      5.233550
  C      -0.244608     -2.606940      9.822436
  C      -0.979765     -3.251616      8.644716
  C      -0.360492     -4.554663      8.078180
  C      -0.421522     -5.678094      9.123065
  C       1.119874     -4.301195      7.730365
  C      -1.036046     -4.944271      6.729629
  C      -2.464720     -5.548991      6.571311
  C      -3.528197     -4.750178      7.324876
  C      -2.561292     -7.005321      7.088230
  H       0.909622      1.244654      1.326556
  H       2.058509      0.343264      2.330932
  H       1.934181     -0.010926      0.599618
  H       0.776797     -1.764930      2.006673
  H      -0.201115     -0.513530      2.765255
  H      -2.467111      0.118369     -0.125014
  H      -1.947597      0.748973      1.452321
  H      -0.960727      1.045606      0.008334
  H       0.495438     -2.278518     -0.468630
  H       0.454001     -0.576303     -0.997513
  H      -0.921407     -1.644578     -1.339626
  H      -2.537901     -2.140883      0.301793
  H      -1.191626     -3.120830      0.893374
  H      -1.100134     -1.832158      4.082982
  H      -0.602966     -3.284054      3.179297
  H      -1.974905     -3.370165      4.308166
  H      -3.973869     -1.406566      3.626163
  H      -2.648235     -0.308431      3.152263
  H      -3.887744     -0.790470      1.961344
  H      -6.356565     -2.642680     -0.033960
  H      -8.078123     -2.946908     -0.321013
  H      -7.575012     -1.734663      0.876981
  H      -6.513139     -3.535757      2.280931
  H      -6.958952     -4.749994      1.099052
  H      -9.601842     -2.141697      2.050942
  H     -10.025316     -2.982048      3.555512
  H      -8.452419     -2.168415      3.400853
  H     -10.590488     -4.885341      1.831105
  H      -9.276454     -5.580536      0.850992
  H      -9.880051     -3.938609      0.507622
  H      -8.326984     -6.126202      2.868142
  H      -9.386773     -5.225940      3.926500
  H      -6.896308     -6.322069      6.267862
  H      -7.913419     -7.175342      5.077807
  H      -8.618023     -5.891287      6.079066
  H      -8.366078     -3.543444      5.519570
  H      -6.728421     -3.860500      6.146281
  H      -6.924493     -2.977394      4.627040
  H      -0.120136     -3.306982     10.662093
  H       0.752859     -2.241658      9.540591
  H      -0.814868     -1.745004     10.198722
  H      -1.047190     -2.521144      7.819956
  H      -2.014250     -3.455368      8.953994
  H      -0.096708     -6.635887      8.690399
  H      -1.438029     -5.811030      9.519544
  H       0.240428     -5.459016      9.973876
  H       1.571870     -5.202090      7.288256
  H       1.704953     -4.038569      8.622893
  H       1.220139     -3.480588      7.002306
  H      -0.349341     -5.651681      6.235198
  H      -1.030152     -4.035095      6.106898
  H      -3.434993     -4.928531      8.404574
  H      -3.432525     -3.677907      7.134072
  H      -4.530913     -5.071143      7.005452
  H      -3.501372     -7.449006      6.727833
  H      -1.727876     -7.640731      6.758444
  H      -2.572109     -7.034522      8.184292
  N      -4.538805     -3.052019      5.073613
  N      -4.820668     -2.047214      5.842084
  H      -5.077514     -2.185956      6.824037
  H      -4.854724     -1.091303      5.477175
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658567-LOub/orca E -5716.164464958206
  N      -3.442252     -3.543029      2.429051
  C      -3.606584     -4.332931      1.207824
  C      -3.007056     -5.712374      1.438238
  N      -3.662227     -6.286624      2.639337
  C      -4.964310     -6.904905      2.316960
  C      -5.863534     -6.815691      3.533396
  N      -5.971360     -5.428545      3.994876
  Mo     -4.134734     -4.497312      4.050951
  N      -2.786779     -5.545157      5.127294
  C      -1.912246     -6.410520      4.321781
  C      -2.768850     -7.218097      3.365349
  H      -1.325673     -7.111944      4.934946
  H      -1.168946     -5.816841      3.753506
  H      -3.391127     -7.913208      3.945920
  H      -2.161264     -7.807271      2.653714
  H      -6.840690     -7.233774      3.238986
  H      -5.483121     -7.492660      4.327177
  H      -5.418077     -6.340696      1.491590
  H      -4.826767     -7.950829      1.982606
  H      -3.151365     -3.885061      0.314403
  H      -4.679401     -4.440671      0.969326
  H      -1.935390     -5.597447      1.656058
  H      -3.117353     -6.390035      0.569515
  C       1.316735      0.304283      1.436115
  C       0.264031     -0.746042      1.797947
  C      -0.843151     -0.984560      0.749202
  C      -1.639773      0.310386      0.502175
  C      -0.201226     -1.390011     -0.593813
  C      -1.780279     -2.182207      1.113678
  C      -2.479593     -2.377654      2.484412
  C      -1.460060     -2.718110      3.596166
  C      -3.296322     -1.129733      2.861217
  C      -7.245255     -2.773367      0.431703
  C      -7.238182     -3.823564      1.543061
  C      -8.581290     -4.076856      2.258572
  C      -9.166661     -2.758861      2.800894
  C      -9.601808     -4.653139      1.255971
  C      -8.428128     -5.156657      3.366809
  C      -7.342437     -5.115128      4.492920
  C      -7.764028     -6.181736      5.537725
  C      -7.373167     -3.778259      5.222692
  C      -0.174713     -2.622798      9.812145
  C      -0.924109     -3.258235      8.638280
  C      -0.336313     -4.580371      8.082413
  C      -0.415057     -5.692056      9.138392
  C       1.147536     -4.360946      7.726353
  C      -1.024919     -4.966635      6.738905
  C      -2.461327     -5.553219      6.588183
  C      -3.514197     -4.742551      7.345021
  C      -2.573245     -7.009151      7.102700
  H       0.863123      1.289984      1.256423
  H       2.035893      0.418591      2.260354
  H       1.888546      0.029772      0.537948
  H       0.767934     -1.706850      1.996434
  H      -0.208855     -0.448013      2.745070
  H      -2.517622      0.109010     -0.130518
  H      -1.994139      0.769703      1.433288
  H      -1.019196      1.052542     -0.021147
  H       0.456678     -2.264026     -0.467686
  H       0.393657     -0.569552     -1.019195
  H      -0.976908     -1.654484     -1.329221
  H      -2.565631     -2.146755      0.341154
  H      -1.199898     -3.103002      0.924337
  H      -1.071434     -1.823282      4.100933
  H      -0.605280     -3.283515      3.196321
  H      -1.954952     -3.358747      4.348679
  H      -3.964814     -1.403365      3.681592
  H      -2.654748     -0.296873      3.181621
  H      -3.907323     -0.796349      2.011141
  H      -6.251541     -2.711012     -0.036488
  H      -7.966734     -3.009101     -0.364751
  H      -7.488057     -1.773422      0.819766
  H      -6.483070     -3.550315      2.294419
  H      -6.899551     -4.786997      1.124596
  H      -9.533875     -2.133338      1.973825
  H     -10.019690     -2.957838      3.467980
  H      -8.429248     -2.170435      3.361032
  H     -10.557811     -4.873877      1.756315
  H      -9.229213     -5.588835      0.810333
  H      -9.808861     -3.943416      0.442204
  H      -8.324160     -6.126731      2.851974
  H      -9.404656     -5.214337      3.880578
  H      -6.968096     -6.296590      6.288903
  H      -7.953950     -7.164650      5.083561
  H      -8.685564     -5.870572      6.051634
  H      -8.409690     -3.527741      5.488682
  H      -6.782236     -3.841885      6.145824
  H      -6.950483     -2.970911      4.617376
  H      -0.072533     -3.317607     10.659304
  H       0.833463     -2.287975      9.529969
  H      -0.722058     -1.741502     10.177761
  H      -0.971274     -2.533116      7.807343
  H      -1.963707     -3.432634      8.947715
  H      -0.108225     -6.659497      8.713842
  H      -1.432861     -5.803275      9.538432
  H       0.252685     -5.476715      9.985779
  H       1.579556     -5.276215      7.293696
  H       1.740898     -4.099593      8.613976
  H       1.261891     -3.551103      6.988301
  H      -0.351032     -5.684712      6.242081
  H      -1.008083     -4.059309      6.113847
  H      -3.412770     -4.914228      8.425073
  H      -3.410681     -3.671939      7.146207
  H      -4.522008     -5.057918      7.036097
  H      -3.523336     -7.437592      6.749905
  H      -1.752440     -7.656240      6.763801
  H      -2.574083     -7.040591      8.198931
  N      -4.564318     -3.059347      5.102478
  N      -4.840469     -2.060596      5.884608
  H      -5.059917     -2.203754      6.875035
  H      -4.932103     -1.107226      5.523570
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658567-LOub/orca E -5716.166043076088
  N      -3.411721     -3.564213      2.431001
  C      -3.586234     -4.352774      1.206342
  C      -3.007357     -5.740255      1.440583
  N      -3.667765     -6.301607      2.645562
  C      -4.968813     -6.923019      2.322180
  C      -5.871270     -6.830498      3.536765
  N      -5.980577     -5.439424      3.997169
  Mo     -4.146080     -4.505696      4.049736
  N      -2.788927     -5.538974      5.129284
  C      -1.914899     -6.413998      4.327513
  C      -2.775115     -7.228072      3.379895
  H      -1.328363     -7.111555      4.944404
  H      -1.173279     -5.824727      3.754015
  H      -3.400956     -7.912917      3.968872
  H      -2.172046     -7.828012      2.673937
  H      -6.847120     -7.252886      3.247288
  H      -5.486829     -7.500632      4.333295
  H      -5.418279     -6.359729      1.493991
  H      -4.828323     -7.969573      1.992314
  H      -3.114906     -3.915488      0.317372
  H      -4.658018     -4.444264      0.959823
  H      -1.933814     -5.640245      1.654505
  H      -3.131082     -6.419826      0.575745
  C       1.307452      0.333036      1.470323
  C       0.260334     -0.728280      1.815579
  C      -0.836334     -0.969787      0.755687
  C      -1.642604      0.319502      0.511930
  C      -0.181792     -1.361000     -0.585306
  C      -1.763144     -2.177038      1.108808
  C      -2.466162     -2.379874      2.477006
  C      -1.440694     -2.702510      3.588000
  C      -3.295477     -1.139699      2.847375
  C      -7.266493     -2.765140      0.432072
  C      -7.252531     -3.813749      1.544780
  C      -8.594214     -4.078660      2.258376
  C      -9.185067     -2.768210      2.811385
  C      -9.612595     -4.651722      1.252269
  C      -8.434761     -5.166747      3.357970
  C      -7.353991     -5.127433      4.488508
  C      -7.780886     -6.193163      5.530109
  C      -7.383208     -3.790392      5.218027
  C      -0.130560     -2.612985      9.780508
  C      -0.880505     -3.244487      8.605176
  C      -0.323301     -4.591330      8.077757
  C      -0.437732     -5.681283      9.152608
  C       1.168095     -4.416402      7.729185
  C      -1.012841     -4.981971      6.735834
  C      -2.459196     -5.542463      6.590619
  C      -3.496718     -4.705485      7.339352
  C      -2.596785     -6.991606      7.115402
  H       0.847211      1.315855      1.292484
  H       2.017798      0.448550      2.301876
  H       1.889980      0.069155      0.576078
  H       0.770429     -1.685860      2.012759
  H      -0.223713     -0.439678      2.760203
  H      -2.510009      0.116405     -0.134521
  H      -2.013394      0.766143      1.442727
  H      -1.022163      1.072418      0.004500
  H       0.481423     -2.231305     -0.461426
  H       0.410560     -0.533435     -0.999953
  H      -0.950207     -1.624917     -1.328240
  H      -2.546331     -2.148194      0.334764
  H      -1.172448     -3.091533      0.920566
  H      -1.039445     -1.803102      4.074296
  H      -0.594761     -3.278498      3.183542
  H      -1.925110     -3.334294      4.351588
  H      -3.955271     -1.410895      3.676771
  H      -2.659917     -0.296691      3.151799
  H      -3.915687     -0.824459      1.997219
  H      -6.273259     -2.697169     -0.036020
  H      -7.985772     -3.007925     -0.364070
  H      -7.516461     -1.766013      0.817395
  H      -6.501521     -3.533831      2.297635
  H      -6.904882     -4.773926      1.126544
  H      -9.547268     -2.134196      1.988615
  H     -10.042988     -2.974928      3.469643
  H      -8.452863     -2.185068      3.383358
  H     -10.565787     -4.883560      1.752666
  H      -9.235239     -5.580546      0.796616
  H      -9.826081     -3.935584      0.446051
  H      -8.322371     -6.130264      2.833381
  H      -9.412054     -5.235214      3.868820
  H      -6.992521     -6.303644      6.289708
  H      -7.964311     -7.177842      5.077412
  H      -8.708532     -5.882290      6.032841
  H      -8.420357     -3.538849      5.481072
  H      -6.793737     -3.852803      6.142139
  H      -6.959047     -2.982858      4.613596
  H      -0.064765     -3.295612     10.640930
  H       0.892133     -2.314787      9.510234
  H      -0.655503     -1.708711     10.121765
  H      -0.893540     -2.531891      7.762424
  H      -1.928989     -3.383359      8.901678
  H      -0.148909     -6.662778      8.748495
  H      -1.461252     -5.762541      9.544896
  H       0.226754     -5.465596     10.002272
  H       1.579872     -5.350945      7.318952
  H       1.761142     -4.151885      8.615953
  H       1.308528     -3.625174      6.975826
  H      -0.351979     -5.719243      6.250583
  H      -0.974523     -4.083265      6.099472
  H      -3.394352     -4.863049      8.421532
  H      -3.376386     -3.639333      7.124786
  H      -4.510132     -5.008457      7.037695
  H      -3.556976     -7.403239      6.770646
  H      -1.791005     -7.656233      6.775019
  H      -2.591430     -7.016236      8.211840
  N      -4.588835     -3.061309      5.081875
  N      -4.863610     -2.061268      5.867465
  H      -5.052142     -2.200590      6.864118
  H      -5.015421     -1.119093      5.501863
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658567-LOub/orca E -5716.167545690531
  N      -3.378083     -3.571648      2.445390
  C      -3.562061     -4.354243      1.219765
  C      -3.009750     -5.752366      1.452681
  N      -3.675887     -6.303649      2.657437
  C      -4.975555     -6.922456      2.330434
  C      -5.878887     -6.833159      3.542183
  N      -5.987300     -5.444594      4.011028
  Mo     -4.156595     -4.504026      4.060776
  N      -2.793283     -5.532377      5.136068
  C      -1.925280     -6.416518      4.337738
  C      -2.789194     -7.230335      3.395721
  H      -1.342324     -7.113701      4.958301
  H      -1.183385     -5.830630      3.761862
  H      -3.420533     -7.906430      3.989187
  H      -2.191570     -7.838759      2.692474
  H      -6.855416     -7.253095      3.253489
  H      -5.493155     -7.503017      4.337982
  H      -5.421054     -6.353890      1.503419
  H      -4.833803     -7.968086      1.998341
  H      -3.072959     -3.924454      0.336992
  H      -4.633917     -4.424480      0.965552
  H      -1.934019     -5.671927      1.663569
  H      -3.149353     -6.430470      0.589326
  C       1.280743      0.393138      1.453442
  C       0.250454     -0.681269      1.808642
  C      -0.841984     -0.951623      0.750099
  C      -1.670715      0.321304      0.496882
  C      -0.180328     -1.341936     -0.587561
  C      -1.747100     -2.171772      1.112001
  C      -2.446829     -2.373942      2.481514
  C      -1.415827     -2.672310      3.591908
  C      -3.290574     -1.142689      2.845973
  C      -7.254761     -2.775183      0.428053
  C      -7.243434     -3.814996      1.548818
  C      -8.589907     -4.084752      2.252069
  C      -9.192225     -2.776576      2.797030
  C      -9.597360     -4.663590      1.238578
  C      -8.434944     -5.173532      3.352808
  C      -7.363039     -5.134030      4.492592
  C      -7.797243     -6.199716      5.530087
  C      -7.396000     -3.797784      5.223247
  C      -0.085007     -2.628923      9.759267
  C      -0.832395     -3.250709      8.577326
  C      -0.311783     -4.623092      8.078821
  C      -0.472434     -5.690354      9.170375
  C       1.187852     -4.501615      7.743520
  C      -1.001029     -5.012767      6.736699
  C      -2.461632     -5.534698      6.596869
  C      -3.472186     -4.662026      7.340311
  C      -2.635366     -6.975909      7.130102
  H       0.805625      1.366716      1.264716
  H       1.988080      0.529082      2.284444
  H       1.868823      0.129307      0.562859
  H       0.776295     -1.628002      2.016104
  H      -0.239065     -0.390170      2.749772
  H      -2.531410      0.100301     -0.152693
  H      -2.053597      0.765551      1.424007
  H      -1.061283      1.082762     -0.010950
  H       0.496643     -2.200763     -0.458286
  H       0.399147     -0.508165     -1.007839
  H      -0.944418     -1.622561     -1.328752
  H      -2.532343     -2.162159      0.339629
  H      -1.141537     -3.077502      0.930014
  H      -1.006814     -1.767734      4.060737
  H      -0.576654     -3.258826      3.187102
  H      -1.890855     -3.291346      4.366377
  H      -3.940696     -1.409275      3.685764
  H      -2.662208     -0.288785      3.134650
  H      -3.922419     -0.845209      1.997524
  H      -6.258085     -2.705501     -0.032397
  H      -7.965911     -3.029177     -0.371823
  H      -7.513681     -1.773978      0.801953
  H      -6.501086     -3.524616      2.306370
  H      -6.885040     -4.775169      1.139753
  H      -9.544043     -2.142872      1.969457
  H     -10.059523     -2.985787      3.442073
  H      -8.470868     -2.191536      3.380030
  H     -10.552045     -4.902630      1.732627
  H      -9.211045     -5.589257      0.784050
  H      -9.810676     -3.948070      0.431814
  H      -8.314105     -6.134328      2.825635
  H      -9.416292     -5.246996      3.854771
  H      -7.017944     -6.306283      6.299501
  H      -7.973647     -7.185747      5.077715
  H      -8.731714     -5.889495      6.020439
  H      -8.434835     -3.546098      5.480489
  H      -6.811768     -3.859584      6.150524
  H      -6.970194     -2.989445      4.621767
  H      -0.063204     -3.300100     10.630792
  H       0.953487     -2.372116      9.507868
  H      -0.583592     -1.701012     10.075665
  H      -0.804162     -2.550191      7.724810
  H      -1.890726     -3.349702      8.854756
  H      -0.206533     -6.686782      8.787692
  H      -1.502701     -5.735773      9.550798
  H       0.187141     -5.478335     10.024659
  H       1.574223     -5.456830      7.356974
  H       1.779980     -4.237547      8.630943
  H       1.360684     -3.731045      6.975570
  H      -0.357880     -5.774266      6.266304
  H      -0.933791     -4.124577      6.087831
  H      -3.370325     -4.808232      8.424350
  H      -3.324160     -3.601963      7.111689
  H      -4.494255     -4.940445      7.045161
  H      -3.608815     -7.363095      6.794774
  H      -1.850548     -7.662487      6.783889
  H      -2.621262     -6.996776      8.226617
  N      -4.613031     -3.054994      5.073936
  N      -4.884440     -2.057415      5.866414
  H      -5.048990     -2.200489      6.866639
  H      -5.098396     -1.129519      5.498440
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5658567-LOub/orca E -5716.168874686714
  N      -3.343186     -3.580244      2.455593
  C      -3.530612     -4.360221      1.232264
  C      -3.003494     -5.768345      1.465154
  N      -3.678261     -6.312497      2.666807
  C      -4.975873     -6.928598      2.333231
  C      -5.881996     -6.844523      3.540501
  N      -5.990968     -5.460096      4.017205
  Mo     -4.165973     -4.506533      4.067817
  N      -2.801479     -5.532019      5.141708
  C      -1.936731     -6.424908      4.353177
  C      -2.799965     -7.239249      3.412399
  H      -1.360666     -7.120784      4.981745
  H      -1.191518     -5.842283      3.777968
  H      -3.437218     -7.908768      4.007110
  H      -2.203748     -7.854487      2.713658
  H      -6.859023     -7.260640      3.248364
  H      -5.498896     -7.516131      4.336500
  H      -5.417273     -6.354651      1.507507
  H      -4.832574     -7.973086      1.997190
  H      -3.025438     -3.938065      0.354985
  H      -4.602359     -4.412696      0.968974
  H      -1.926598     -5.705672      1.676735
  H      -3.154183     -6.444193      0.601799
  C       1.266192      0.441958      1.430337
  C       0.248922     -0.640179      1.799149
  C      -0.844609     -0.931899      0.746508
  C      -1.689237      0.329479      0.489039
  C      -0.181725     -1.320837     -0.590847
  C      -1.732515     -2.162597      1.115940
  C      -2.427935     -2.369446      2.486427
  C      -1.391578     -2.639920      3.596659
  C      -3.290371     -1.150789      2.850285
  C      -7.244120     -2.774482      0.434536
  C      -7.234868     -3.819442      1.550381
  C      -8.582996     -4.089841      2.250758
  C      -9.180835     -2.784220      2.805551
  C      -9.591556     -4.658024      1.231976
  C      -8.434761     -5.187082      3.344167
  C      -7.369133     -5.151666      4.490004
  C      -7.808449     -6.219702      5.523278
  C      -7.411257     -3.816141      5.220884
  C      -0.030729     -2.633902      9.732853
  C      -0.787864     -3.248457      8.553454
  C      -0.307932     -4.644738      8.080710
  C      -0.501674     -5.686211      9.191799
  C       1.195233     -4.572372      7.749084
  C      -1.002408     -5.039179      6.741730
  C      -2.476991     -5.527312      6.603319
  C      -3.466843     -4.620459      7.332176
  C      -2.687109     -6.959250      7.147292
  H       0.781230      1.409091      1.234103
  H       1.974927      0.593361      2.257442
  H       1.854271      0.175933      0.540452
  H       0.786730     -1.578732      2.012882
  H      -0.240014     -0.345748      2.739440
  H      -2.547208      0.097243     -0.160094
  H      -2.077183      0.771556      1.414841
  H      -1.088619      1.096736     -0.020508
  H       0.504724     -2.171832     -0.460680
  H       0.387705     -0.482974     -1.016678
  H      -0.945184     -1.612140     -1.328464
  H      -2.519453     -2.165156      0.345307
  H      -1.115680     -3.060484      0.935115
  H      -0.983231     -1.727953      4.050015
  H      -0.553866     -3.232739      3.197179
  H      -1.860338     -3.245474      4.382364
  H      -3.928567     -1.417640      3.699093
  H      -2.673669     -0.284638      3.128130
  H      -3.936375     -0.868459      2.007115
  H      -6.247557     -2.705921     -0.026266
  H      -7.956455     -3.023123     -0.365801
  H      -7.499650     -1.773681      0.811726
  H      -6.491373     -3.534872      2.309331
  H      -6.878444     -4.777807      1.135979
  H      -9.524642     -2.139297      1.983458
  H     -10.052538     -2.995717      3.443833
  H      -8.459438     -2.209441      3.398974
  H     -10.546093     -4.900853      1.724275
  H      -9.206920     -5.579622      0.767933
  H      -9.804909     -3.934744      0.432255
  H      -8.310778     -6.143716      2.810734
  H      -9.418988     -5.263658      3.839378
  H      -7.036206     -6.323372      6.300024
  H      -7.977981     -7.206170      5.069413
  H      -8.748448     -5.912384      6.004781
  H      -8.452138     -3.569176      5.475205
  H      -6.829962     -3.874101      6.150085
  H      -6.990550     -3.005624      4.619368
  H      -0.041511     -3.291357     10.614809
  H       1.018706     -2.417809      9.488933
  H      -0.499348     -1.684125     10.029400
  H      -0.730173     -2.561899      7.690988
  H      -1.850495     -3.309222      8.823161
  H      -0.258866     -6.696667      8.831409
  H      -1.534016     -5.698550      9.568675
  H       0.159497     -5.473121     10.044481
  H       1.556137     -5.546299      7.385456
  H       1.792324     -4.304661      8.632018
  H       1.390850     -3.824689      6.964227
  H      -0.374955     -5.823568      6.289140
  H      -0.909070     -4.165119      6.076942
  H      -3.371818     -4.750260      8.418667
  H      -3.295498     -3.567679      7.085494
  H      -4.494287     -4.879716      7.038363
  H      -3.670834     -7.324278      6.817271
  H      -1.921012     -7.666140      6.799515
  H      -2.669564     -6.975743      8.243601
  N      -4.638815     -3.052898      5.058976
  N      -4.907786     -2.058669      5.858569
  H      -5.052816     -2.210581      6.860449
  H      -5.189507     -1.150924      5.487566
