97
Coordinates from ORCA-job /scratch/magstr/orcajob__5679304-JUwW/orca E -7205.257881832586
  N      -3.514963     -3.513910      2.151132
  C      -3.075222     -4.434812      1.099499
  C      -2.603436     -5.741549      1.722939
  N      -3.512452     -6.149840      2.815793
  C      -4.781561     -6.728240      2.322017
  C      -5.885183     -6.527441      3.354102
  N      -5.830926     -5.162318      3.875502
  Mo     -4.073472     -4.227751      3.916661
  N      -2.548336     -4.883767      5.048294
  C      -1.913254     -6.150015      4.687792
  C      -2.847773     -6.993036      3.830927
  H      -1.662439     -6.748543      5.579267
  H      -0.955062     -5.982620      4.152226
  H      -3.634036     -7.411555      4.472791
  H      -2.305178     -7.833526      3.357806
  H      -6.850466     -6.733704      2.858957
  H      -5.794141     -7.276312      4.166302
  H      -5.048735     -6.180780      1.407075
  H      -4.653739     -7.796130      2.062207
  H      -2.232801     -4.022435      0.519430
  H      -3.889678     -4.625664      0.371807
  H      -1.614465     -5.577592      2.170285
  H      -2.510635     -6.539491      0.962471
  C      -3.851556     -1.779403      0.363998
  C      -3.487334     -2.086280      1.819713
  C      -2.142929     -1.419816      2.251666
  C      -0.908422     -2.075175      1.704939
  C      -0.289584     -3.114669      2.419050
  C       0.818470     -3.779938      1.899443
  C       1.345762     -3.422462      0.650616
  C       2.536162     -4.128901      0.095854
  Cl      4.102358     -3.323605      0.608516
  C       0.743559     -2.372772     -0.057558
  C      -0.365006     -1.708715      0.463790
  C      -7.948713     -5.474609      5.174705
  C      -7.113109     -4.570927      4.263479
  C      -7.913315     -4.109368      3.012437
  C      -9.079471     -3.229288      3.359897
  C     -10.397340     -3.708648      3.350517
  C     -11.463469     -2.890542      3.720953
  C     -11.241933     -1.564063      4.114071
  C     -12.379425     -0.689076      4.517222
  Cl    -12.702974     -0.786214      6.321916
  C      -9.926327     -1.077863      4.124485
  C      -8.864132     -1.897520      3.752661
  C      -0.585350     -4.460278      6.556341
  C      -2.077229     -4.246429      6.281327
  C      -2.964920     -4.619798      7.515063
  C      -3.181356     -6.091013      7.699458
  C      -2.289780     -6.892148      8.430687
  C      -2.459646     -8.273785      8.504077
  C      -3.536363     -8.896272      7.856443
  C      -3.699308    -10.376425      7.899582
  Cl     -2.897732    -11.179992      6.452440
  C      -4.451958     -8.097593      7.157660
  C      -4.276869     -6.718175      7.081561
  H      -4.816935     -2.238411      0.106558
  H      -3.940745     -0.692783      0.222257
  H      -3.096981     -2.148166     -0.344513
  H      -4.258659     -1.605296      2.445259
  H      -2.176155     -0.357933      1.957595
  H      -2.103038     -1.460967      3.351469
  H      -0.704289     -3.411330      3.385428
  H       1.286668     -4.586041      2.470139
  H       2.554708     -4.115622     -0.999277
  H       2.614582     -5.159468      0.458767
  H       1.154363     -2.073813     -1.024843
  H      -0.820452     -0.891954     -0.100689
  H      -8.852956     -4.946806      5.508875
  H      -8.270346     -6.392400      4.659636
  H      -7.371065     -5.762405      6.064725
  H      -6.856639     -3.660670      4.826876
  H      -7.206173     -3.560559      2.370990
  H      -8.261671     -4.990246      2.449110
  H     -10.587183     -4.740130      3.044211
  H     -12.483099     -3.283045      3.705577
  H     -12.179944      0.370149      4.322442
  H     -13.321440     -0.985915      4.043790
  H      -9.739226     -0.044488      4.426368
  H      -7.844797     -1.502825      3.760199
  H      -0.273826     -3.835054      7.405448
  H       0.016205     -4.168612      5.682936
  H      -0.343589     -5.503309      6.803892
  H      -2.226863     -3.163538      6.154259
  H      -3.935814     -4.127877      7.354715
  H      -2.505575     -4.178222      8.414050
  H      -1.448164     -6.424482      8.946825
  H      -1.747520     -8.882177      9.066765
  H      -4.748777    -10.685144      7.845081
  H      -3.219662    -10.826738      8.775071
  H      -5.306227     -8.567128      6.662867
  H      -4.988317     -6.108051      6.521102
  N      -4.506150     -2.782874      4.961668
  N      -4.248957     -1.512571      5.312575
  H      -3.943222     -0.879171      4.558566
  H      -4.955506     -1.082675      5.912692
  H      -3.422525     -1.528016      5.950865
97
Coordinates from ORCA-job /scratch/magstr/orcajob__5679304-JUwW/orca E -7205.264123951138
  N      -3.513488     -3.519087      2.187590
  C      -3.070359     -4.433090      1.131231
  C      -2.594057     -5.739435      1.746326
  N      -3.507857     -6.152098      2.835359
  C      -4.777187     -6.726869      2.334042
  C      -5.876048     -6.532474      3.368651
  N      -5.817220     -5.168382      3.894760
  Mo     -4.065551     -4.237635      3.947657
  N      -2.542355     -4.915750      5.061908
  C      -1.910600     -6.182476      4.695574
  C      -2.849877     -7.012961      3.840582
  H      -1.660755     -6.783031      5.584362
  H      -0.955559     -6.011919      4.159894
  H      -3.637339     -7.431787      4.480473
  H      -2.314445     -7.850333      3.358625
  H      -6.842003     -6.730437      2.875107
  H      -5.787564     -7.281161      4.178665
  H      -5.044365     -6.173578      1.422907
  H      -4.648873     -7.791164      2.068153
  H      -2.232739     -4.011149      0.553785
  H      -3.886248     -4.620354      0.406923
  H      -1.604663     -5.577470      2.193838
  H      -2.502637     -6.532530      0.983517
  C      -3.897522     -1.795688      0.400766
  C      -3.513686     -2.090034      1.852770
  C      -2.171944     -1.406649      2.266363
  C      -0.936106     -2.048001      1.703600
  C      -0.290376     -3.074092      2.412487
  C       0.815673     -3.728859      1.876198
  C       1.313793     -3.372490      0.615606
  C       2.504092     -4.066621      0.044150
  Cl      4.059644     -3.235882      0.533226
  C       0.685520     -2.334358     -0.086676
  C      -0.421367     -1.680820      0.451244
  C      -7.940418     -5.460292      5.179339
  C      -7.102471     -4.565019      4.264342
  C      -7.890381     -4.121178      3.000104
  C      -9.056298     -3.231803      3.327742
  C     -10.373239     -3.711464      3.329281
  C     -11.438789     -2.884617      3.681706
  C     -11.217234     -1.549056      4.041761
  C     -12.354110     -0.665451      4.429791
  Cl    -12.657177     -0.721813      6.236356
  C      -9.902648     -1.061276      4.035694
  C      -8.840952     -1.890582      3.684444
  C      -0.562795     -4.517575      6.545358
  C      -2.054280     -4.285912      6.294573
  C      -2.929588     -4.653689      7.538802
  C      -3.159739     -6.124413      7.722608
  C      -2.254978     -6.938095      8.421742
  C      -2.441825     -8.317323      8.497939
  C      -3.549794     -8.922938      7.888764
  C      -3.731992    -10.401560      7.935166
  Cl     -2.996378    -11.202483      6.456485
  C      -4.479041     -8.110093      7.225554
  C      -4.285794     -6.733581      7.144129
  H      -4.857051     -2.271209      0.153409
  H      -4.005933     -0.711858      0.257158
  H      -3.142981     -2.153417     -0.312230
  H      -4.289803     -1.619515      2.482370
  H      -2.224538     -0.346874      1.969859
  H      -2.111525     -1.443836      3.367009
  H      -0.680176     -3.368479      3.389967
  H       1.306759     -4.523598      2.443241
  H       2.505702     -4.057401     -1.051033
  H       2.601095     -5.094453      0.410309
  H       1.074992     -2.034873     -1.062082
  H      -0.896777     -0.872675     -0.109044
  H      -8.845976     -4.927779      5.498968
  H      -8.258459     -6.382690      4.671956
  H      -7.370262     -5.738297      6.077372
  H      -6.851538     -3.648598      4.819436
  H      -7.179667     -3.585552      2.350678
  H      -8.238237     -5.010451      2.450995
  H     -10.563470     -4.749917      3.048249
  H     -12.457825     -3.277826      3.678160
  H     -12.158170      0.388855      4.207247
  H     -13.299002     -0.975895      3.971507
  H      -9.716360     -0.019761      4.308222
  H      -7.822116     -1.493505      3.674414
  H      -0.233123     -3.899346      7.391654
  H       0.031054     -4.232211      5.665128
  H      -0.334328     -5.563394      6.787845
  H      -2.183697     -3.197051      6.171021
  H      -3.899267     -4.151170      7.401797
  H      -2.447793     -4.221549      8.430099
  H      -1.390390     -6.483629      8.910984
  H      -1.719929     -8.936387      9.035073
  H      -4.786720    -10.695959      7.919495
  H      -3.225408    -10.861325      8.790055
  H      -5.359639     -8.565637      6.765502
  H      -5.012434     -6.111856      6.616630
  N      -4.498522     -2.797378      5.004689
  N      -4.217083     -1.486592      5.361388
  H      -3.937452     -0.850435      4.575864
  H      -4.968784     -1.039782      5.918189
  H      -3.394332     -1.467375      6.009727
97
Coordinates from ORCA-job /scratch/magstr/orcajob__5679304-JUwW/orca E -7205.266948549604
  N      -3.519136     -3.532445      2.227414
  C      -3.071195     -4.446234      1.171888
  C      -2.586262     -5.745588      1.789850
  N      -3.503683     -6.155876      2.878369
  C      -4.772342     -6.732799      2.372017
  C      -5.865670     -6.537853      3.409095
  N      -5.800435     -5.170131      3.930058
  Mo     -4.059203     -4.240131      3.987890
  N      -2.536849     -4.933398      5.083809
  C      -1.906440     -6.204488      4.725072
  C      -2.851425     -7.028985      3.877743
  H      -1.660498     -6.797992      5.618755
  H      -0.952199     -6.034963      4.190175
  H      -3.640415     -7.442210      4.519117
  H      -2.325083     -7.868097      3.390433
  H      -6.834706     -6.730988      2.921516
  H      -5.777427     -7.279223      4.224137
  H      -5.040835     -6.180805      1.460796
  H      -4.640619     -7.796302      2.107571
  H      -2.239758     -4.015595      0.592968
  H      -3.889728     -4.637538      0.452840
  H      -1.597570     -5.578837      2.236782
  H      -2.493913     -6.541375      1.031201
  C      -3.953618     -1.832743      0.427158
  C      -3.551153     -2.104651      1.877862
  C      -2.215279     -1.401183      2.272052
  C      -0.975816     -2.032493      1.703159
  C      -0.312009     -3.045798      2.412886
  C       0.796357     -3.691739      1.870836
  C       1.278725     -3.337064      0.603747
  C       2.476666     -4.017426      0.028519
  Cl      4.014993     -3.160960      0.513400
  C       0.631853     -2.311405     -0.099402
  C      -0.478096     -1.667117      0.443849
  C      -7.925104     -5.431353      5.209084
  C      -7.088632     -4.552276      4.278449
  C      -7.869049     -4.138873      3.000946
  C      -9.032019     -3.236200      3.305996
  C     -10.347753     -3.716585      3.339174
  C     -11.409700     -2.877103      3.672695
  C     -11.185070     -1.529185      3.979799
  C     -12.317965     -0.632907      4.354234
  Cl    -12.577864     -0.622797      6.165263
  C      -9.871856     -1.040100      3.937365
  C      -8.813686     -1.882377      3.606415
  C      -0.548024     -4.534696      6.558519
  C      -2.041508     -4.303891      6.318049
  C      -2.912122     -4.680595      7.558470
  C      -3.147590     -6.154561      7.720177
  C      -2.239792     -6.982154      8.397895
  C      -2.434837     -8.361261      8.456513
  C      -3.550821     -8.952040      7.848206
  C      -3.741466    -10.431379      7.878417
  Cl     -3.020454    -11.211931      6.385685
  C      -4.480588     -8.125310      7.202974
  C      -4.280475     -6.748559      7.140930
  H      -4.905997     -2.327853      0.191671
  H      -4.083565     -0.752522      0.275232
  H      -3.197516     -2.182114     -0.287906
  H      -4.332483     -1.643476      2.507897
  H      -2.285937     -0.344782      1.967493
  H      -2.138227     -1.428494      3.372321
  H      -0.687306     -3.338350      3.396601
  H       1.303521     -4.475480      2.438930
  H       2.472882     -4.011443     -1.066690
  H       2.587680     -5.043125      0.396813
  H       1.010016     -2.012129     -1.079251
  H      -0.965760     -0.866786     -0.116917
  H      -8.831146     -4.891572      5.515118
  H      -8.242388     -6.362774      4.718526
  H      -7.357584     -5.691894      6.113714
  H      -6.840508     -3.625097      4.815692
  H      -7.158278     -3.624084      2.334865
  H      -8.220872     -5.041209      2.476792
  H     -10.540800     -4.764671      3.099209
  H     -12.428227     -3.270709      3.696056
  H     -12.129766      0.412039      4.085527
  H     -13.270396     -0.963699      3.926870
  H      -9.684466      0.011751      4.165415
  H      -7.796019     -1.484061      3.564011
  H      -0.215911     -3.917813      7.404687
  H       0.042020     -4.247955      5.676510
  H      -0.319631     -5.580315      6.799931
  H      -2.163653     -3.213662      6.196978
  H      -3.882029     -4.174745      7.436917
  H      -2.422830     -4.262660      8.452461
  H      -1.370075     -6.540115      8.889094
  H      -1.713354     -8.991395      8.981085
  H      -4.798061    -10.719315      7.868458
  H      -3.231292    -10.903230      8.724509
  H      -5.368887     -8.568899      6.746203
  H      -5.010884     -6.115322      6.632333
  N      -4.495233     -2.796836      5.045448
  N      -4.173051     -1.446827      5.367699
  H      -3.926128     -0.845722      4.542359
  H      -4.954177     -0.977115      5.861223
  H      -3.357694     -1.394533      6.009921
97
Coordinates from ORCA-job /scratch/magstr/orcajob__5679304-JUwW/orca E -7205.267913647880
  N      -3.523663     -3.543278      2.261463
  C      -3.076750     -4.448238      1.196630
  C      -2.588179     -5.749769      1.805069
  N      -3.507315     -6.168275      2.889545
  C      -4.775095     -6.741013      2.372838
  C      -5.868057     -6.549686      3.410110
  N      -5.796040     -5.183379      3.938198
  Mo     -4.061210     -4.257497      4.015048
  N      -2.545057     -4.976368      5.095687
  C      -1.911810     -6.245868      4.730829
  C      -2.857229     -7.059770      3.875054
  H      -1.668852     -6.842100      5.623092
  H      -0.956618     -6.068930      4.200614
  H      -3.646256     -7.479363      4.511758
  H      -2.335050     -7.893237      3.373419
  H      -6.839407     -6.734121      2.924291
  H      -5.782386     -7.291744      4.224273
  H      -5.041288     -6.183112      1.464874
  H      -4.641448     -7.802768      2.101954
  H      -2.249005     -4.008459      0.619316
  H      -3.898599     -4.634042      0.480012
  H      -1.600265     -5.584364      2.253699
  H      -2.494938     -6.541253      1.041825
  C      -3.998947     -1.846751      0.465735
  C      -3.578116     -2.113929      1.911845
  C      -2.246905     -1.395085      2.291746
  C      -1.004331     -2.007890      1.708075
  C      -0.315010     -3.008379      2.411214
  C       0.797323     -3.636510      1.856336
  C       1.258125     -3.275126      0.583032
  C       2.462765     -3.934446     -0.005082
  Cl      3.988019     -3.054186      0.472225
  C       0.586190     -2.261204     -0.113003
  C      -0.527880     -1.634576      0.442978
  C      -7.931749     -5.425074      5.200112
  C      -7.086625     -4.554945      4.268655
  C      -7.853512     -4.150185      2.981581
  C      -9.010917     -3.234607      3.271574
  C     -10.328203     -3.709052      3.323437
  C     -11.384302     -2.857653      3.645700
  C     -11.151662     -1.504652      3.922268
  C     -12.278332     -0.596032      4.288827
  Cl    -12.511180     -0.541376      6.101420
  C      -9.837042     -1.021549      3.859403
  C      -8.784664     -1.875623      3.539849
  C      -0.533044     -4.576443      6.541951
  C      -2.030888     -4.344055      6.325688
  C      -2.881644     -4.709099      7.582070
  C      -3.128644     -6.180511      7.757531
  C      -2.207019     -7.016880      8.405076
  C      -2.413030     -8.394447      8.467362
  C      -3.555636     -8.972849      7.898206
  C      -3.753185    -10.451896      7.920619
  Cl     -3.098643    -11.215081      6.390415
  C      -4.503390     -8.135486      7.294654
  C      -4.290582     -6.760935      7.225237
  H      -4.946767     -2.354119      0.238138
  H      -4.145514     -0.767994      0.317262
  H      -3.244335     -2.183893     -0.256801
  H      -4.360853     -1.665001      2.548576
  H      -2.334827     -0.338656      1.991021
  H      -2.152621     -1.424346      3.390210
  H      -0.671634     -3.306107      3.400284
  H       1.324996     -4.410575      2.418943
  H       2.447989     -3.925097     -1.100246
  H       2.591254     -4.960161      0.357683
  H       0.947474     -1.956415     -1.097597
  H      -1.034428     -0.842653     -0.112904
  H      -8.837622     -4.879373      5.497130
  H      -8.250108     -6.358177      4.713262
  H      -7.370899     -5.681666      6.109730
  H      -6.838532     -3.625221      4.800862
  H      -7.136445     -3.648477      2.312352
  H      -8.210667     -5.055059      2.465501
  H     -10.527723     -4.760914      3.106688
  H     -12.404428     -3.246045      3.683945
  H     -12.091437      0.440967      3.989784
  H     -13.236438     -0.935444      3.881200
  H      -9.644429      0.034405      4.062539
  H      -7.765977     -1.482378      3.480269
  H      -0.187117     -3.953240      7.378122
  H       0.042430     -4.296643      5.648253
  H      -0.301265     -5.620381      6.788613
  H      -2.147179     -3.255210      6.198623
  H      -3.849544     -4.195382      7.481296
  H      -2.370629     -4.292885      8.464751
  H      -1.314625     -6.585119      8.863479
  H      -1.677607     -9.032986      8.961723
  H      -4.811106    -10.733547      7.952634
  H      -3.211450    -10.934500      8.740737
  H      -5.412743     -8.569176      6.871001
  H      -5.033779     -6.119996      6.745934
  N      -4.502600     -2.820775      5.083123
  N      -4.141145     -1.446006      5.363300
  H      -3.910907     -0.886657      4.510373
  H      -4.928108     -0.958175      5.821705
  H      -3.324631     -1.383335      5.994794
97
Coordinates from ORCA-job /scratch/magstr/orcajob__5679304-JUwW/orca E -7205.268435791184
  N      -3.529950     -3.544756      2.300469
  C      -3.077896     -4.454237      1.240659
  C      -2.583405     -5.748956      1.858659
  N      -3.505222     -6.165915      2.940893
  C      -4.768725     -6.744694      2.419415
  C      -5.865093     -6.548592      3.452237
  N      -5.793800     -5.177898      3.972141
  Mo     -4.067686     -4.245913      4.057469
  N      -2.555565     -4.966645      5.137485
  C      -1.916869     -6.238224      4.787607
  C      -2.857272     -7.056311      3.928787
  H      -1.683221     -6.825364      5.688440
  H      -0.956740     -6.063086      4.266144
  H      -3.648319     -7.475007      4.564062
  H      -2.334585     -7.890277      3.428408
  H      -6.836821     -6.735710      2.968714
  H      -5.778958     -7.282889      4.273208
  H      -5.032891     -6.192989      1.507231
  H      -4.629552     -7.807618      2.155441
  H      -2.252167     -4.012225      0.661913
  H      -3.898789     -4.647413      0.524879
  H      -1.598910     -5.574341      2.311420
  H      -2.481497     -6.545084      1.100955
  C      -4.033129     -1.870703      0.489222
  C      -3.593835     -2.119078      1.933095
  C      -2.258545     -1.394849      2.284385
  C      -1.022768     -2.017065      1.695852
  C      -0.326787     -3.006839      2.407168
  C       0.782766     -3.640302      1.852524
  C       1.233454     -3.295012      0.571025
  C       2.438023     -3.956828     -0.015949
  Cl      3.962380     -3.069011      0.447741
  C       0.553319     -2.293427     -0.134387
  C      -0.558138     -1.661478      0.421281
  C      -7.937492     -5.405492      5.223306
  C      -7.088444     -4.545552      4.285683
  C      -7.846752     -4.157336      2.989277
  C      -9.001294     -3.232353      3.261886
  C     -10.318894     -3.703628      3.334519
  C     -11.371422     -2.842741      3.643335
  C     -11.134596     -1.483837      3.884939
  C     -12.257571     -0.564919      4.238629
  Cl    -12.468073     -0.457114      6.051137
  C      -9.819908     -1.004158      3.800447
  C      -8.771018     -1.867538      3.494436
  C      -0.549450     -4.537843      6.589717
  C      -2.051339     -4.328969      6.371136
  C      -2.899420     -4.720915      7.617643
  C      -3.132086     -6.198539      7.759513
  C      -2.203443     -7.040371      8.389993
  C      -2.389538     -8.422105      8.409169
  C      -3.516956     -8.999833      7.810153
  C      -3.689011    -10.482137      7.779920
  Cl     -3.011777    -11.178747      6.228361
  C      -4.471385     -8.159151      7.222144
  C      -4.279638     -6.779717      7.197960
  H      -4.982988     -2.381763      0.278897
  H      -4.183524     -0.793884      0.329839
  H      -3.286434     -2.214999     -0.238147
  H      -4.371030     -1.664970      2.572990
  H      -2.348808     -0.342235      1.970672
  H      -2.146589     -1.409843      3.381042
  H      -0.673834     -3.291070      3.403482
  H       1.317211     -4.404549      2.422095
  H       2.417235     -3.957570     -1.111112
  H       2.569044     -4.979513      0.354487
  H       0.906230     -2.001443     -1.125921
  H      -1.069672     -0.877969     -0.141895
  H      -8.844284     -4.856914      5.512545
  H      -8.254584     -6.343495      4.744875
  H      -7.378964     -5.652264      6.136791
  H      -6.842780     -3.609849      4.808194
  H      -7.125247     -3.667820      2.315727
  H      -8.206388     -5.067328      2.483936
  H     -10.521807     -4.759967      3.144455
  H     -12.391941     -3.228187      3.698152
  H     -12.074979      0.462485      3.905489
  H     -13.219772     -0.916776      3.851573
  H      -9.624715      0.056216      3.976139
  H      -7.752244     -1.477643      3.418210
  H      -0.217341     -3.912301      7.429908
  H       0.022805     -4.242682      5.698838
  H      -0.298295     -5.578462      6.832322
  H      -2.186224     -3.242550      6.248293
  H      -3.872133     -4.215317      7.523719
  H      -2.395855     -4.317153      8.510503
  H      -1.321356     -6.610049      8.869120
  H      -1.649296     -9.064250      8.891685
  H      -4.742282    -10.782238      7.795826
  H      -3.144666    -10.982858      8.587463
  H      -5.368651     -8.593748      6.774456
  H      -5.026418     -6.135956      6.728091
  N      -4.524698     -2.805561      5.116673
  N      -4.133904     -1.410364      5.337375
  H      -3.902756     -0.901878      4.459064
  H      -4.918603     -0.901237      5.770888
  H      -3.315922     -1.339870      5.963980
97
Coordinates from ORCA-job /scratch/magstr/orcajob__5679304-JUwW/orca E -7205.268774173348
  N      -3.533073     -3.551933      2.323611
  C      -3.086110     -4.459608      1.259207
  C      -2.587663     -5.755184      1.872329
  N      -3.508143     -6.180036      2.951523
  C      -4.770373     -6.757648      2.427091
  C      -5.868014     -6.561832      3.459242
  N      -5.795496     -5.191510      3.980862
  Mo     -4.072900     -4.257745      4.079416
  N      -2.565651     -4.991290      5.154705
  C      -1.922686     -6.259978      4.802051
  C      -2.857914     -7.075354      3.932853
  H      -1.693214     -6.848965      5.702543
  H      -0.960008     -6.080223      4.286991
  H      -3.647494     -7.502298      4.564270
  H      -2.332569     -7.903505      3.425683
  H      -6.840869     -6.747750      2.977954
  H      -5.780293     -7.295894      4.280400
  H      -5.033855     -6.204845      1.515412
  H      -4.630357     -7.820213      2.161804
  H      -2.264044     -4.016021      0.676759
  H      -3.910657     -4.652102      0.547453
  H      -1.604570     -5.577542      2.327358
  H      -2.480474     -6.547913      1.111424
  C      -4.067779     -1.890894      0.508902
  C      -3.608245     -2.128492      1.948431
  C      -2.275169     -1.389156      2.278542
  C      -1.036963     -1.998952      1.681952
  C      -0.317762     -2.968724      2.397721
  C       0.798516     -3.588012      1.840780
  C       1.233169     -3.247772      0.552291
  C       2.445352     -3.893001     -0.037757
  Cl      3.958670     -2.979921      0.413028
  C       0.529807     -2.265731     -0.157779
  C      -0.588415     -1.647845      0.400428
  C      -7.947690     -5.414706      5.219353
  C      -7.091893     -4.557217      4.285550
  C      -7.840346     -4.168051      2.983948
  C      -8.988045     -3.231905      3.247611
  C     -10.308664     -3.693134      3.331727
  C     -11.353991     -2.820907      3.633216
  C     -11.106727     -1.460483      3.855303
  C     -12.222367     -0.529182      4.199776
  Cl    -12.420123     -0.383872      6.011224
  C      -9.789119     -0.991098      3.759497
  C      -8.747372     -1.865673      3.461098
  C      -0.548472     -4.551477      6.588307
  C      -2.053657     -4.349179      6.384416
  C      -2.889576     -4.737851      7.640915
  C      -3.128867     -6.213733      7.787910
  C      -2.195590     -7.061616      8.403586
  C      -2.384986     -8.442974      8.416910
  C      -3.522116     -9.013713      7.829488
  C      -3.694978    -10.495345      7.783137
  Cl     -3.054350    -11.169148      6.205694
  C      -4.484370     -8.166638      7.263992
  C      -4.288319     -6.787778      7.243706
  H      -5.017212     -2.408672      0.312946
  H      -4.227064     -0.815828      0.345882
  H      -3.328099     -2.234248     -0.225942
  H      -4.382561     -1.676625      2.593579
  H      -2.379039     -0.339182      1.960375
  H      -2.147598     -1.396362      3.373593
  H      -0.651455     -3.248568      3.399716
  H       1.350918     -4.336556      2.414059
  H       2.417774     -3.899184     -1.132786
  H       2.594152     -4.912096      0.335904
  H       0.869560     -1.977569     -1.155010
  H      -1.117557     -0.878924     -0.166583
  H      -8.854377     -4.864848      5.506229
  H      -8.264835     -6.352094      4.739582
  H      -7.392116     -5.662082      6.134558
  H      -6.846565     -3.621708      4.808518
  H      -7.110874     -3.685756      2.313646
  H      -8.205112     -5.075788      2.478131
  H     -10.519824     -4.750355      3.156011
  H     -12.377020     -3.198222      3.697144
  H     -12.037383      0.490352      3.844365
  H     -13.188768     -0.884025      3.826073
  H      -9.585976      0.070156      3.920307
  H      -7.726058     -1.484235      3.376958
  H      -0.211272     -3.922182      7.423783
  H       0.012381     -4.254124      5.690623
  H      -0.287371     -5.590060      6.829580
  H      -2.196312     -3.264821      6.258347
  H      -3.860496     -4.226900      7.557868
  H      -2.375496     -4.336317      8.528752
  H      -1.305265     -6.636613      8.872113
  H      -1.639501     -9.090042      8.884570
  H      -4.747700    -10.795739      7.819300
  H      -3.132315    -11.007013      8.571058
  H      -5.389719     -8.596162      6.827853
  H      -5.039785     -6.138962      6.788390
  N      -4.542794     -2.824175      5.143566
  N      -4.122116     -1.422405      5.327281
  H      -3.869133     -0.951430      4.438164
  H      -4.895573     -0.891728      5.751614
  H      -3.306732     -1.364895      5.958660
97
Coordinates from ORCA-job /scratch/magstr/orcajob__5679304-JUwW/orca E -7205.268921709265
  N      -3.530450     -3.540492      2.346966
  C      -3.079336     -4.448416      1.284441
  C      -2.577685     -5.742824      1.897954
  N      -3.500339     -6.175624      2.971162
  C      -4.758133     -6.756794      2.442978
  C      -5.860865     -6.563489      3.470553
  N      -5.795898     -5.193042      3.991713
  Mo     -4.077150     -4.251135      4.102094
  N      -2.574858     -4.983246      5.184849
  C      -1.923744     -6.247133      4.832011
  C      -2.848589     -7.066628      3.954474
  H      -1.697566     -6.837384      5.732464
  H      -0.958418     -6.061761      4.323940
  H      -3.637346     -7.501678      4.581552
  H      -2.313951     -7.889766      3.448981
  H      -6.831344     -6.753969      2.986470
  H      -5.772151     -7.297108      4.292075
  H      -5.019870     -6.205527      1.529807
  H      -4.615017     -7.819273      2.179039
  H      -2.257537     -4.003860      0.702315
  H      -3.901962     -4.644426      0.571542
  H      -1.598245     -5.559667      2.359295
  H      -2.459728     -6.532573      1.135462
  C      -4.081080     -1.882654      0.533149
  C      -3.604616     -2.118785      1.967727
  C      -2.265161     -1.382900      2.277896
  C      -1.037365     -2.000265      1.667627
  C      -0.316843     -2.975382      2.375177
  C       0.788867     -3.602258      1.805711
  C       1.211685     -3.264563      0.512700
  C       2.412368     -3.917717     -0.091074
  Cl      3.938857     -3.020322      0.348043
  C       0.506531     -2.278354     -0.189761
  C      -0.601584     -1.653556      0.380581
  C      -7.957333     -5.424209      5.214136
  C      -7.096088     -4.563422      4.288752
  C      -7.834654     -4.172155      2.981845
  C      -8.980227     -3.231324      3.237198
  C     -10.302741     -3.687113      3.321006
  C     -11.345592     -2.809306      3.614723
  C     -11.093994     -1.448295      3.828793
  C     -12.207358     -0.510825      4.162541
  Cl    -12.407338     -0.343943      5.972184
  C      -9.774374     -0.984565      3.733936
  C      -8.735128     -1.864673      3.443690
  C      -0.567670     -4.528374      6.626703
  C      -2.073828     -4.342133      6.419506
  C      -2.909282     -4.746651      7.672999
  C      -3.137806     -6.224917      7.807791
  C      -2.197823     -7.071372      8.415128
  C      -2.372267     -8.454709      8.408641
  C      -3.502225     -9.028901      7.810652
  C      -3.657345    -10.510998      7.736607
  Cl     -3.022897    -11.143993      6.139208
  C      -4.473725     -8.183938      7.257973
  C      -4.291713     -6.803223      7.255939
  H      -5.035668     -2.395871      0.350350
  H      -4.236732     -0.807249      0.369248
  H      -3.352559     -2.231813     -0.210023
  H      -4.369945     -1.661230      2.619905
  H      -2.368269     -0.333740      1.957300
  H      -2.122240     -1.386050      3.371542
  H      -0.641910     -3.253273      3.380621
  H       1.342313     -4.354914      2.372410
  H       2.374482     -3.918926     -1.185800
  H       2.556508     -4.939488      0.277025
  H       0.836547     -1.992892     -1.190995
  H      -1.132932     -0.882326     -0.181270
  H      -8.867037     -4.877093      5.496171
  H      -8.268914     -6.361415      4.730467
  H      -7.407142     -5.671797      6.132653
  H      -6.856898     -3.628210      4.815139
  H      -7.097773     -3.691540      2.318390
  H      -8.198470     -5.078124      2.472205
  H     -10.517390     -4.744607      3.151042
  H     -12.370158     -3.182361      3.678713
  H     -12.019954      0.504413      3.796283
  H     -13.174368     -0.867660      3.792380
  H      -9.567445      0.076829      3.889037
  H      -7.711939     -1.487853      3.361253
  H      -0.240390     -3.902669      7.468760
  H      -0.008071     -4.215786      5.733500
  H      -0.293972     -5.565858      6.858327
  H      -2.231436     -3.259215      6.299394
  H      -3.883254     -4.241000      7.592002
  H      -2.399708     -4.348574      8.564876
  H      -1.311969     -6.643249      8.889427
  H      -1.620147     -9.100414      8.867382
  H      -4.705825    -10.825624      7.774745
  H      -3.081256    -11.032028      8.508461
  H      -5.373915     -8.617154      6.814883
  H      -5.048835     -6.155810      6.808140
  N      -4.567837     -2.823449      5.164970
  N      -4.134962     -1.423603      5.341403
  H      -3.845926     -0.968902      4.454554
  H      -4.903929     -0.877834      5.755225
  H      -3.333899     -1.379589      5.992661
97
Coordinates from ORCA-job /scratch/magstr/orcajob__5679304-JUwW/orca E -7205.268947693814
  N      -3.537354     -3.557064      2.340250
  C      -3.095994     -4.477963      1.284841
  C      -2.590602     -5.766959      1.906062
  N      -3.507733     -6.193930      2.985549
  C      -4.768701     -6.778004      2.471598
  C      -5.865719     -6.573575      3.503370
  N      -5.798790     -5.198736      4.010844
  Mo     -4.077946     -4.255072      4.105839
  N      -2.573803     -4.979543      5.191290
  C      -1.923302     -6.244219      4.842410
  C      -2.849408     -7.072681      3.974378
  H      -1.693450     -6.829567      5.745188
  H      -0.959742     -6.061768      4.329911
  H      -3.633453     -7.506222      4.608618
  H      -2.312515     -7.898309      3.475366
  H      -6.838637     -6.769503      3.026393
  H      -5.771679     -7.300120      4.330619
  H      -5.035133     -6.235552      1.554408
  H      -4.630288     -7.843497      2.217446
  H      -2.279794     -4.042043      0.688823
  H      -3.925549     -4.682318      0.582349
  H      -1.609808     -5.578307      2.362491
  H      -2.472414     -6.560856      1.147904
  C      -4.107201     -1.934494      0.502513
  C      -3.626298     -2.142957      1.940220
  C      -2.299083     -1.380755      2.241580
  C      -1.056095     -1.987279      1.651598
  C      -0.320860     -2.931588      2.385647
  C       0.800389     -3.549370      1.837685
  C       1.225517     -3.232372      0.540109
  C       2.441989     -3.875359     -0.041738
  Cl      3.949720     -2.943682      0.392409
  C       0.506328     -2.275480     -0.188523
  C      -0.617568     -1.659910      0.360554
  C      -7.957982     -5.418661      5.240506
  C      -7.096976     -4.566088      4.307802
  C      -7.837118     -4.181965      2.999068
  C      -8.974887     -3.230443      3.248370
  C     -10.300241     -3.674970      3.345362
  C     -11.334987     -2.785442      3.632341
  C     -11.072372     -1.423393      3.826113
  C     -12.177232     -0.473113      4.150352
  Cl    -12.364636     -0.271212      5.958114
  C      -9.749743     -0.971193      3.718728
  C      -8.718652     -1.862936      3.435537
  C      -0.573257     -4.518955      6.637680
  C      -2.079193     -4.340056      6.428065
  C      -2.916305     -4.754569      7.678650
  C      -3.142718     -6.233788      7.799802
  C      -2.202697     -7.083918      8.401739
  C      -2.371509     -8.467742      8.377791
  C      -3.496003     -9.038875      7.766678
  C      -3.644552    -10.520049      7.670663
  Cl     -3.017137    -11.123220      6.058251
  C      -4.468346     -8.190900      7.219976
  C      -4.291888     -6.809789      7.235291
  H      -5.055632     -2.462187      0.328827
  H      -4.275962     -0.863737      0.322400
  H      -3.375336     -2.286289     -0.236180
  H      -4.397687     -1.684358      2.584617
  H      -2.418039     -0.340233      1.899557
  H      -2.162250     -1.358028      3.336313
  H      -0.647441     -3.192455      3.395269
  H       1.364278     -4.278179      2.424933
  H       2.413821     -3.896807     -1.136515
  H       2.602089     -4.887260      0.346386
  H       0.837830     -2.005614     -1.193557
  H      -1.160170     -0.911929     -0.221653
  H      -8.866146     -4.867941      5.520199
  H      -8.271774     -6.359082      4.764711
  H      -7.406351     -5.659961      6.159919
  H      -6.855880     -3.627287      4.826909
  H      -7.097720     -3.711975      2.330793
  H      -8.207689     -5.090000      2.498084
  H     -10.523671     -4.733047      3.190858
  H     -12.361947     -3.149812      3.706901
  H     -11.986197      0.534366      3.765107
  H     -13.149165     -0.830469      3.793943
  H      -9.533746      0.090568      3.858315
  H      -7.692885     -1.495323      3.343732
  H      -0.251167     -3.899760      7.486436
  H      -0.013295     -4.194463      5.748702
  H      -0.293847     -5.557163      6.858801
  H      -2.245196     -3.257659      6.313388
  H      -3.890273     -4.248503      7.599371
  H      -2.408236     -4.362697      8.574033
  H      -1.320695     -6.657615      8.884881
  H      -1.619081     -9.116030      8.832272
  H      -4.691045    -10.841124      7.708864
  H      -3.060755    -11.051429      8.429457
  H      -5.364325     -8.622685      6.767096
  H      -5.048666     -6.159664      6.790831
  N      -4.574012     -2.820501      5.156702
  N      -4.118429     -1.429706      5.329317
  H      -3.783455     -0.992778      4.448401
  H      -4.881326     -0.859111      5.722141
  H      -3.338277     -1.401301      6.007179
97
Coordinates from ORCA-job /scratch/magstr/orcajob__5679304-JUwW/orca E -7205.269029264402
  N      -3.530762     -3.544637      2.346998
  C      -3.085925     -4.460216      1.288784
  C      -2.577546     -5.750209      1.905173
  N      -3.495006     -6.185197      2.981238
  C      -4.753064     -6.771389      2.463090
  C      -5.852376     -6.574352      3.493690
  N      -5.791566     -5.201225      4.006160
  Mo     -4.073683     -4.252545      4.108276
  N      -2.571782     -4.976389      5.196978
  C      -1.914632     -6.236109      4.841586
  C      -2.835143     -7.064848      3.968282
  H      -1.682302     -6.825752      5.740867
  H      -0.951610     -6.045673      4.330985
  H      -3.618512     -7.505016      4.598496
  H      -2.292511     -7.885915      3.467779
  H      -6.823498     -6.772219      3.013723
  H      -5.757520     -7.303526      4.318522
  H      -5.019474     -6.226511      1.547333
  H      -4.611487     -7.835652      2.205425
  H      -2.270080     -4.019754      0.695398
  H      -3.914324     -4.663847      0.584653
  H      -1.598018     -5.560906      2.363967
  H      -2.455493     -6.539926      1.143283
  C      -4.105521     -1.909237      0.521947
  C      -3.617421     -2.128080      1.955696
  C      -2.284055     -1.375159      2.251946
  C      -1.050336     -1.986830      1.647976
  C      -0.316745     -2.943429      2.367684
  C       0.794159     -3.566266      1.804444
  C       1.210244     -3.242284      0.505686
  C       2.416024     -3.890737     -0.092071
  Cl      3.935160     -2.975837      0.338125
  C       0.492740     -2.273519     -0.208617
  C      -0.620820     -1.652941      0.355583
  C      -7.953099     -5.432453      5.229133
  C      -7.092197     -4.573563      4.302256
  C      -7.829932     -4.186500      2.992811
  C      -8.968668     -3.236278      3.242354
  C     -10.294025     -3.681398      3.335750
  C     -11.329536     -2.792722      3.622739
  C     -11.067720     -1.431056      3.820127
  C     -12.173414     -0.481798      4.144549
  Cl    -12.362232     -0.283039      5.952520
  C      -9.744998     -0.978257      3.716279
  C      -8.713184     -1.869136      3.433116
  C      -0.578431     -4.519218      6.654157
  C      -2.083482     -4.341130      6.438277
  C      -2.926107     -4.756345      7.685542
  C      -3.153157     -6.235306      7.808809
  C      -2.215038     -7.084249      8.415267
  C      -2.386317     -8.467910      8.397496
  C      -3.511482     -9.039824      7.788459
  C      -3.662964    -10.521233      7.699735
  Cl     -3.041054    -11.132438      6.088086
  C      -4.481964     -8.192539      7.237146
  C      -4.302909     -6.811762      7.246000
  H      -5.057343     -2.431560      0.350968
  H      -4.270288     -0.836678      0.349093
  H      -3.379677     -2.260121     -0.223159
  H      -4.382133     -1.669314      2.607718
  H      -2.399648     -0.332035      1.916680
  H      -2.138610     -1.359217      3.345659
  H      -0.636089     -3.209345      3.378287
  H       1.357316     -4.304593      2.380365
  H       2.378938     -3.902087     -1.186715
  H       2.570594     -4.907322      0.285921
  H       0.817608     -1.998158     -1.214338
  H      -1.162296     -0.895681     -0.215569
  H      -8.863942     -4.885289      5.507355
  H      -8.262325     -6.372250      4.749162
  H      -7.404128     -5.675221      6.149765
  H      -6.855648     -3.636023      4.825665
  H      -7.089543     -3.714255      2.327284
  H      -8.198486     -5.093749      2.488949
  H     -10.516964     -4.739149      3.178333
  H     -12.356550     -3.157533      3.694439
  H     -11.982478      0.526474      3.761354
  H     -13.144908     -0.839000      3.786831
  H      -9.529475      0.083244      3.858556
  H      -7.687334     -1.501082      3.343843
  H      -0.260442     -3.903069      7.506642
  H      -0.014469     -4.191412      5.769039
  H      -0.299608     -5.558123      6.872708
  H      -2.248544     -3.258307      6.325691
  H      -3.899828     -4.250520      7.602402
  H      -2.421039     -4.363153      8.582039
  H      -1.333296     -6.657150      8.898115
  H      -1.635636     -9.115431      8.855957
  H      -4.709816    -10.840560      7.742209
  H      -3.077673    -11.050340      8.458934
  H      -5.378694     -8.624739      6.786112
  H      -5.058546     -6.162304      6.798597
  N      -4.579838     -2.823802      5.162351
  N      -4.127996     -1.434450      5.349787
  H      -3.781987     -0.991051      4.476260
  H      -4.898591     -0.865208      5.729703
  H      -3.358952     -1.405708      6.039937
97
Coordinates from ORCA-job /scratch/magstr/orcajob__5679304-JUwW/orca E -7205.269076334635
  N      -3.529805     -3.538680      2.355077
  C      -3.084003     -4.454168      1.297479
  C      -2.571075     -5.741989      1.913976
  N      -3.487209     -6.181090      2.989506
  C      -4.743220     -6.771656      2.472032
  C      -5.843229     -6.576549      3.502311
  N      -5.787620     -5.202600      4.012895
  Mo     -4.072829     -4.248669      4.115993
  N      -2.574187     -4.968567      5.210817
  C      -1.908677     -6.223329      4.851893
  C      -2.823639     -7.056798      3.977458
  H      -1.672126     -6.813954      5.749409
  H      -0.946969     -6.024996      4.341876
  H      -3.604975     -7.502166      4.606359
  H      -2.274685     -7.874653      3.478327
  H      -6.813449     -6.778805      3.022215
  H      -5.746000     -7.303852      4.328539
  H      -5.010884     -6.228915      1.555403
  H      -4.599342     -7.836054      2.216018
  H      -2.270527     -4.011963      0.701959
  H      -3.913410     -4.660837      0.595341
  H      -1.592376     -5.549422      2.373207
  H      -2.445325     -6.530498      1.151360
  C      -4.117479     -1.905087      0.532649
  C      -3.620701     -2.122481      1.963689
  C      -2.285173     -1.369780      2.250235
  C      -1.056237     -1.984348      1.639652
  C      -0.319867     -2.942169      2.354845
  C       0.785278     -3.568264      1.783981
  C       1.192659     -3.246408      0.481904
  C       2.392562     -3.898405     -0.123829
  Cl      3.917182     -2.989487      0.300004
  C       0.472606     -2.276322     -0.227859
  C      -0.635283     -1.652485      0.343905
  C      -7.952864     -5.436689      5.229268
  C      -7.090318     -4.577299      4.304468
  C      -7.824487     -4.193115      2.991921
  C      -8.959531     -3.237205      3.236058
  C     -10.286671     -3.676053      3.332947
  C     -11.318078     -2.780988      3.615125
  C     -11.050283     -1.419300      3.803911
  C     -12.151619     -0.463289      4.123414
  Cl    -12.333399     -0.248533      5.930358
  C      -9.725668     -0.972845      3.696359
  C      -8.697997     -1.870011      3.418235
  C      -0.594927     -4.507400      6.685681
  C      -2.099825     -4.339758      6.460461
  C      -2.948018     -4.769239      7.699320
  C      -3.163707     -6.250675      7.813819
  C      -2.221804     -7.094699      8.421124
  C      -2.383137     -8.479573      8.398377
  C      -3.501951     -9.057593      7.783686
  C      -3.643143    -10.539839      7.690934
  Cl     -3.022831    -11.140989      6.074661
  C      -4.476200     -8.215499      7.230844
  C      -4.306824     -6.833585      7.244178
  H      -5.070226     -2.427791      0.368166
  H      -4.283433     -0.832661      0.360073
  H      -3.396244     -2.256466     -0.216721
  H      -4.380485     -1.663136      2.620577
  H      -2.402479     -0.327354      1.913308
  H      -2.132769     -1.350859      3.343002
  H      -0.631931     -3.205875      3.368253
  H       1.351076     -4.307420      2.356206
  H       2.349586     -3.907611     -1.218258
  H       2.545646     -4.916136      0.251667
  H       0.791001     -2.002437     -1.236062
  H      -1.178995     -0.894254     -0.223796
  H      -8.865962     -4.890464      5.502239
  H      -8.258233     -6.378054      4.749906
  H      -7.407875     -5.676625      6.152947
  H      -6.857464     -3.638682      4.827498
  H      -7.081324     -3.726262      2.325738
  H      -8.195166     -5.101375      2.491461
  H     -10.514513     -4.733707      3.182060
  H     -12.346647     -3.140843      3.689659
  H     -11.958335      0.541063      3.731214
  H     -13.125567     -0.820030      3.772016
  H      -9.505349      0.088572      3.831763
  H      -7.670547     -1.507139      3.325929
  H      -0.287755     -3.896971      7.546173
  H      -0.027179     -4.167107      5.807751
  H      -0.309350     -5.546118      6.896464
  H      -2.271412     -3.257125      6.354915
  H      -3.925242     -4.270887      7.612718
  H      -2.451415     -4.376448      8.600708
  H      -1.345297     -6.662700      8.909088
  H      -1.629742     -9.123117      8.858009
  H      -4.687356    -10.867302      7.736218
  H      -3.050822    -11.067176      8.445857
  H      -5.368072     -8.652738      6.775049
  H      -5.065113     -6.188296      6.795302
  N      -4.591218     -2.820505      5.165192
  N      -4.133708     -1.433403      5.360001
  H      -3.761849     -0.995112      4.494676
  H      -4.912439     -0.855653      5.709478
  H      -3.385655     -1.403730      6.072402
97
Coordinates from ORCA-job /scratch/magstr/orcajob__5679304-JUwW/orca E -7205.269120513158
  N      -3.531160     -3.537845      2.362776
  C      -3.086724     -4.455187      1.306462
  C      -2.564529     -5.738203      1.924202
  N      -3.474817     -6.181456      3.002822
  C      -4.728948     -6.780688      2.491726
  C      -5.827309     -6.586890      3.524371
  N      -5.779257     -5.210448      4.028820
  Mo     -4.069565     -4.247201      4.126243
  N      -2.573876     -4.958756      5.229103
  C      -1.894443     -6.205085      4.864661
  C      -2.801607     -7.048565      3.991555
  H      -1.647680     -6.795171      5.759699
  H      -0.936559     -5.993651      4.352754
  H      -3.577495     -7.502125      4.621163
  H      -2.243360     -7.861263      3.494004
  H      -6.797486     -6.797967      3.047886
  H      -5.722903     -7.309247      4.354127
  H      -5.001728     -6.243488      1.573368
  H      -4.581348     -7.845702      2.240241
  H      -2.279166     -4.011337      0.704067
  H      -3.919696     -4.668506      0.610476
  H      -1.585784     -5.539271      2.380546
  H      -2.435313     -6.526605      1.161921
  C      -4.146039     -1.917549      0.538162
  C      -3.635101     -2.124031      1.965880
  C      -2.301369     -1.361391      2.235805
  C      -1.073092     -1.974003      1.622335
  C      -0.324522     -2.919454      2.341195
  C       0.779967     -3.544064      1.767631
  C       1.174543     -3.232859      0.458941
  C       2.373968     -3.883061     -0.149756
  Cl      3.896631     -2.964494      0.260978
  C       0.442578     -2.274579     -0.254545
  C      -0.664734     -1.652137      0.320007
  C      -7.947434     -5.446666      5.241180
  C      -7.084691     -4.588966      4.315154
  C      -7.816603     -4.212538      2.998701
  C      -8.942111     -3.243409      3.233956
  C     -10.273072     -3.667491      3.342554
  C     -11.294107     -2.757891      3.616417
  C     -11.011896     -1.396463      3.784551
  C     -12.102185     -0.424887      4.094864
  Cl    -12.266366     -0.174670      5.899114
  C      -9.683314     -0.964954      3.665098
  C      -8.666068     -1.876423      3.395738
  C      -0.616453     -4.494291      6.730514
  C      -2.120732     -4.339943      6.490891
  C      -2.978513     -4.789398      7.716016
  C      -3.183056     -6.273506      7.815994
  C      -2.239817     -7.114858      8.424776
  C      -2.391971     -8.500694      8.392739
  C      -3.502923     -9.082341      7.767571
  C      -3.634862    -10.564961      7.667081
  Cl     -3.018708    -11.152552      6.043922
  C      -4.478445     -8.243325      7.212125
  C      -4.317820     -6.860543      7.234001
  H      -5.097011     -2.447074      0.385560
  H      -4.320117     -0.847069      0.361497
  H      -3.429682     -2.268654     -0.216011
  H      -4.390348     -1.665685      2.627922
  H      -2.427772     -0.322765      1.890534
  H      -2.140940     -1.330859      3.327328
  H      -0.625435     -3.173644      3.360380
  H       1.355821     -4.273197      2.342664
  H       2.325277     -3.898632     -1.243847
  H       2.534011     -4.897832      0.230793
  H       0.751210     -2.008588     -1.267895
  H      -1.217869     -0.902917     -0.250508
  H      -8.863542     -4.901728      5.506925
  H      -8.247588     -6.391886      4.766124
  H      -7.406104     -5.679349      6.168851
  H      -6.856052     -3.647381      4.834607
  H      -7.069804     -3.758574      2.327748
  H      -8.194669     -5.123004      2.507859
  H     -10.512599     -4.724691      3.207373
  H     -12.325958     -3.106158      3.700241
  H     -11.903531      0.570295      3.682490
  H     -13.082168     -0.779494      3.758466
  H      -9.451580      0.096004      3.784176
  H      -7.635248     -1.525634      3.294107
  H      -0.324670     -3.892663      7.602464
  H      -0.043133     -4.136333      5.863221
  H      -0.321481     -5.532699      6.930036
  H      -2.301560     -3.257858      6.395370
  H      -3.959036     -4.298651      7.623864
  H      -2.494283     -4.399972      8.625556
  H      -1.369914     -6.679963      8.921859
  H      -1.637703     -9.141994      8.854089
  H      -4.676466    -10.900152      7.715680
  H      -3.034810    -11.092598      8.415616
  H      -5.364072     -8.683729      6.747296
  H      -5.076477     -6.217719      6.782091
  N      -4.604455     -2.817331      5.165175
  N      -4.140844     -1.431816      5.361747
  H      -3.732090     -1.005692      4.507047
  H      -4.928546     -0.841496      5.667739
  H      -3.422847     -1.397324      6.103807
97
Coordinates from ORCA-job /scratch/magstr/orcajob__5679304-JUwW/orca E -7205.269154863781
  N      -3.538835     -3.542254      2.373602
  C      -3.095366     -4.460964      1.318086
  C      -2.564472     -5.739389      1.937152
  N      -3.468704     -6.185270      3.019620
  C      -4.721296     -6.792690      2.514825
  C      -5.818098     -6.600177      3.549765
  N      -5.776872     -5.221429      4.048910
  Mo     -4.072123     -4.249675      4.139898
  N      -2.580140     -4.953968      5.251020
  C      -1.886340     -6.191137      4.880361
  C      -2.785839     -7.044533      4.008434
  H      -1.627987     -6.780004      5.772773
  H      -0.933012     -5.965874      4.365845
  H      -3.556217     -7.505991      4.638994
  H      -2.219311     -7.851804      3.511267
  H      -6.788376     -6.819309      3.077143
  H      -5.706611     -7.317932      4.382584
  H      -4.999024     -6.260523      1.595038
  H      -4.569678     -7.858103      2.267441
  H      -2.293546     -4.015203      0.709498
  H      -3.931404     -4.680603      0.627750
  H      -1.585274     -5.534731      2.389971
  H      -2.433228     -6.528503      1.175851
  C      -4.185161     -1.939363      0.545006
  C      -3.659418     -2.131558      1.969337
  C      -2.330321     -1.354194      2.222186
  C      -1.100153     -1.960167      1.606244
  C      -0.334931     -2.887918      2.330426
  C       0.771705     -3.507219      1.755362
  C       1.152006     -3.207792      0.439650
  C       2.353664     -3.852193     -0.170948
  Cl      3.870508     -2.917018      0.224041
  C       0.403773     -2.266317     -0.279253
  C      -0.705834     -1.649273      0.296861
  C      -7.952076     -5.455733      5.251846
  C      -7.085090     -4.602111      4.326207
  C      -7.810867     -4.233159      3.003935
  C      -8.921261     -3.243832      3.225883
  C     -10.258473     -3.644380      3.345530
  C     -11.263680     -2.713507      3.606906
  C     -10.958985     -1.354220      3.750776
  C     -12.032400     -0.359767      4.047140
  Cl    -12.179319     -0.067337      5.846641
  C      -9.623931     -0.946451      3.620197
  C      -8.622594     -1.878873      3.363751
  C      -0.643561     -4.481785      6.776330
  C      -2.147950     -4.345221      6.524833
  C      -3.010110     -4.820130      7.736703
  C      -3.194394     -6.307941      7.822453
  C      -2.242574     -7.141674      8.428279
  C      -2.377821     -8.529108      8.386889
  C      -3.480285     -9.120287      7.755819
  C      -3.594997    -10.603845      7.647922
  Cl     -2.984612    -11.175576      6.016860
  C      -4.463946     -8.289611      7.202211
  C      -4.319663     -6.905191      7.232603
  H      -5.132320     -2.479153      0.404980
  H      -4.371226     -0.871794      0.362931
  H      -3.472508     -2.288733     -0.213427
  H      -4.411959     -1.676190      2.635837
  H      -2.469424     -0.320052      1.868500
  H      -2.162139     -1.311509      3.312358
  H      -0.623414     -3.131705      3.355697
  H       1.360770     -4.222375      2.334525
  H       2.298838     -3.876701     -1.264573
  H       2.524914     -4.862515      0.216494
  H       0.701255     -2.009199     -1.298213
  H      -1.271963     -0.913175     -0.277921
  H      -8.871519     -4.911086      5.506760
  H      -8.246347     -6.405121      4.781405
  H      -7.417667     -5.680276      6.185492
  H      -6.860134     -3.657601      4.841896
  H      -7.057128     -3.797819      2.328489
  H      -8.200748     -5.144524      2.524142
  H     -10.516039     -4.699557      3.228886
  H     -12.300798     -3.043477      3.699480
  H     -11.822040      0.623049      3.611535
  H     -13.019981     -0.706894      3.725528
  H      -9.374514      0.112498      3.720153
  H      -7.586321     -1.546989      3.253432
  H      -0.367568     -3.887288      7.658266
  H      -0.068092     -4.105184      5.918360
  H      -0.334993     -5.518239      6.965454
  H      -2.342685     -3.264663      6.440431
  H      -3.996821     -4.342710      7.640746
  H      -2.539482     -4.432123      8.653963
  H      -1.379448     -6.699549      8.930765
  H      -1.616990     -9.164103      8.846197
  H      -4.631932    -10.952281      7.703015
  H      -2.982481    -11.127834      8.388875
  H      -5.342701     -8.737635      6.731665
  H      -5.084156     -6.268867      6.781397
  N      -4.620618     -2.816610      5.167620
  N      -4.153948     -1.430659      5.359726
  H      -3.713085     -1.018393      4.514192
  H      -4.948507     -0.830808      5.627061
  H      -3.462734     -1.388898      6.126046
97
Coordinates from ORCA-job /scratch/magstr/orcajob__5679304-JUwW/orca E -7205.269185339356
  N      -3.546767     -3.549977      2.388112
  C      -3.101045     -4.468398      1.333084
  C      -2.560323     -5.741725      1.953580
  N      -3.458623     -6.190121      3.039876
  C      -4.709000     -6.806233      2.540061
  C      -5.804602     -6.617805      3.577270
  N      -5.771301     -5.237527      4.073780
  Mo     -4.072820     -4.255283      4.157635
  N      -2.584392     -4.951915      5.277006
  C      -1.875251     -6.178843      4.899807
  C      -2.766266     -7.042249      4.028428
  H      -1.604066     -6.765699      5.789545
  H      -0.927184     -5.938657      4.382232
  H      -3.531221     -7.511590      4.659806
  H      -2.191846     -7.843539      3.530676
  H      -6.774776     -6.844752      3.108274
  H      -5.685384     -7.332606      4.411449
  H      -4.991980     -6.277796      1.619722
  H      -4.551578     -7.871335      2.295049
  H      -2.305030     -4.018658      0.719904
  H      -3.938504     -4.695413      0.646936
  H      -1.580840     -5.530679      2.402919
  H      -2.426914     -6.532081      1.193916
  C      -4.234808     -1.970657      0.554469
  C      -3.690926     -2.143737      1.974397
  C      -2.370206     -1.345519      2.206847
  C      -1.136720     -1.940396      1.586889
  C      -0.349840     -2.845320      2.316530
  C       0.760034     -3.456482      1.739024
  C       1.122274     -3.170781      0.415180
  C       2.326952     -3.806588     -0.198595
  Cl      3.835417     -2.849062      0.174163
  C       0.352862     -2.250945     -0.309369
  C      -0.760225     -1.642396      0.269194
  C      -7.955316     -5.471246      5.263386
  C      -7.083021     -4.621174      4.339880
  C      -7.800749     -4.259482      3.010780
  C      -8.892640     -3.246466      3.216616
  C     -10.237001     -3.618558      3.346231
  C     -11.223326     -2.663350      3.592101
  C     -10.892095     -1.307890      3.709929
  C     -11.945267     -0.287147      3.988973
  Cl    -12.075570      0.050591      5.781814
  C      -9.549578     -0.928735      3.569405
  C      -8.567242     -1.885100      3.328592
  C      -0.668521     -4.474945      6.825501
  C      -2.172432     -4.353013      6.562137
  C      -3.039247     -4.851999      7.760013
  C      -3.206796     -6.342756      7.831259
  C      -2.247531     -7.172072      8.431411
  C      -2.369670     -8.560390      8.379243
  C      -3.466465     -9.157356      7.743735
  C      -3.568217    -10.641260      7.627534
  Cl     -2.964717    -11.198952      5.989340
  C      -4.457194     -8.331878      7.195218
  C      -4.325561     -6.946421      7.235775
  H      -5.175330     -2.525644      0.429849
  H      -4.438753     -0.907535      0.365645
  H      -3.525589     -2.316099     -0.208910
  H      -4.442167     -1.694138      2.645763
  H      -2.526997     -0.317103      1.844098
  H      -2.192806     -1.289133      3.295150
  H      -0.622924     -3.077238      3.348723
  H       1.365843     -4.153948      2.322418
  H       2.263333     -3.843171     -1.291406
  H       2.513664     -4.810729      0.197684
  H       0.636059     -2.004293     -1.334957
  H      -1.343550     -0.923643     -0.310274
  H      -8.879498     -4.928431      5.505070
  H      -8.241017     -6.425453      4.797380
  H      -7.429633     -5.686174      6.204282
  H      -6.862718     -3.673914      4.852556
  H      -7.038578     -3.846019      2.331203
  H      -8.205094     -5.170574      2.542641
  H     -10.515876     -4.670360      3.249679
  H     -12.266441     -2.971514      3.692471
  H     -11.719765      0.681066      3.528845
  H     -12.940971     -0.623489      3.681254
  H      -9.279312      0.126884      3.648776
  H      -7.524781     -1.575723      3.210148
  H      -0.406736     -3.885918      7.715446
  H      -0.090786     -4.083581      5.975661
  H      -0.348701     -5.509333      7.007315
  H      -2.380505     -3.274439      6.487597
  H      -4.030990     -4.385948      7.659945
  H      -2.582278     -4.467078      8.685485
  H      -1.389013     -6.725973      8.938236
  H      -1.603063     -9.191595      8.834156
  H      -4.601446    -10.999637      7.688607
  H      -2.945511    -11.163214      8.361420
  H      -5.331372     -8.784373      6.720482
  H      -5.095589     -6.313741      6.788758
  N      -4.633873     -2.818684      5.173854
  N      -4.166126     -1.432172      5.363249
  H      -3.691209     -1.032937      4.529838
  H      -4.966696     -0.825321      5.594093
  H      -3.503306     -1.384873      6.153717
97
Coordinates from ORCA-job /scratch/magstr/orcajob__5679304-JUwW/orca E -7205.269205242206
  N      -3.552185     -3.553152      2.396061
  C      -3.104399     -4.469350      1.339676
  C      -2.560081     -5.741336      1.959480
  N      -3.456410     -6.190015      3.047453
  C      -4.706311     -6.808006      2.548148
  C      -5.801094     -6.623306      3.586776
  N      -5.769895     -5.243565      4.085695
  Mo     -4.073730     -4.257979      4.166797
  N      -2.588195     -4.954906      5.289314
  C      -1.873219     -6.177062      4.907231
  C      -2.761422     -7.042247      4.034444
  H      -1.596480     -6.764245      5.794884
  H      -0.927641     -5.930090      4.388179
  H      -3.525063     -7.514305      4.665426
  H      -2.185526     -7.840892      3.534368
  H      -6.771562     -6.851376      3.119137
  H      -5.678935     -7.339233      4.419429
  H      -4.991293     -6.278534      1.629018
  H      -4.546292     -7.872284      2.301352
  H      -2.310619     -4.016367      0.726136
  H      -3.941583     -4.698470      0.654025
  H      -1.580002     -5.528886      2.406989
  H      -2.427406     -6.532465      1.200569
  C      -4.264677     -1.985907      0.561002
  C      -3.710203     -2.149127      1.977996
  C      -2.394726     -1.339561      2.199839
  C      -1.159139     -1.929134      1.578720
  C      -0.362203     -2.822275      2.311976
  C       0.748899     -3.430836      1.733988
  C       1.102661     -3.153660      0.406107
  C       2.308114     -3.787200     -0.208579
  Cl      3.813269     -2.819856      0.150881
  C       0.323711     -2.244733     -0.322053
  C      -0.790799     -1.639163      0.256899
  C      -7.960802     -5.475167      5.263565
  C      -7.082976     -4.626843      4.344015
  C      -7.793876     -4.266579      3.010526
  C      -8.876615     -3.241971      3.207164
  C     -10.224338     -3.600656      3.338547
  C     -11.202286     -2.634662      3.575889
  C     -10.859029     -1.281465      3.683343
  C     -11.903009     -0.248900      3.953282
  Cl    -12.029082      0.107708      5.742618
  C      -9.512918     -0.915615      3.540914
  C      -8.539024     -1.882619      3.308385
  C      -0.680311     -4.476707      6.847392
  C      -2.183925     -4.360848      6.579642
  C      -3.051633     -4.871231      7.771427
  C      -3.207728     -6.363619      7.839031
  C      -2.241663     -7.187584      8.435830
  C      -2.354169     -8.576553      8.380920
  C      -3.447935     -9.180096      7.746311
  C      -3.539540    -10.664617      7.628507
  Cl     -2.934983    -11.217833      5.989709
  C      -4.445400     -8.360525      7.201426
  C      -4.323322     -6.974156      7.244667
  H      -5.200776     -2.550181      0.445205
  H      -4.479866     -0.925528      0.369356
  H      -3.557455     -2.328014     -0.205710
  H      -4.461092     -1.703892      2.652457
  H      -2.560559     -0.314366      1.832223
  H      -2.213146     -1.276049      3.287101
  H      -0.628405     -3.047750      3.347432
  H       1.361954     -4.119695      2.319978
  H       2.239627     -3.831601     -1.300821
  H       2.501361     -4.787793      0.193536
  H       0.600193     -2.004600     -1.351004
  H      -1.382259     -0.929696     -0.325709
  H      -8.888156     -4.933642      5.496052
  H      -8.240570     -6.431696      4.798701
  H      -7.442238     -5.685317      6.209515
  H      -6.864851     -3.679121      4.856869
  H      -7.026363     -3.863822      2.330696
  H      -8.205613     -5.176348      2.546368
  H     -10.512858     -4.650581      3.250299
  H     -12.248130     -2.933009      3.677621
  H     -11.669541      0.712681      3.483237
  H     -12.901798     -0.579544      3.649383
  H      -9.233294      0.138182      3.612029
  H      -7.493749     -1.583493      3.187826
  H      -0.423861     -3.887462      7.738782
  H      -0.102132     -4.082030      5.999438
  H      -0.356504     -5.509765      7.029305
  H      -2.398915     -3.283519      6.509187
  H      -4.046875     -4.413309      7.668178
  H      -2.602907     -4.485315      8.700584
  H      -1.385487     -6.736969      8.942597
  H      -1.582296     -9.203263      8.833130
  H      -4.570289    -11.029841      7.691401
  H      -2.912406    -11.182368      8.361645
  H      -5.317323     -8.817978      6.727326
  H      -5.098895     -6.345735      6.801248
  N      -4.636523     -2.819052      5.178784
  N      -4.165576     -1.434102      5.373096
  H      -3.668665     -1.040247      4.549867
  H      -4.967919     -0.823613      5.587057
  H      -3.519996     -1.390053      6.177879
97
Coordinates from ORCA-job /scratch/magstr/orcajob__5679304-JUwW/orca E -7205.269215919507
  N      -3.548735     -3.552537      2.402198
  C      -3.098484     -4.468040      1.346066
  C      -2.550336     -5.737482      1.967338
  N      -3.444749     -6.184704      3.057728
  C      -4.693987     -6.805957      2.559968
  C      -5.787705     -6.623755      3.600042
  N      -5.759225     -5.243577      4.098285
  Mo     -4.065602     -4.254069      4.175402
  N      -2.582915     -4.949946      5.302054
  C      -1.862083     -6.167862      4.917596
  C      -2.747193     -7.035690      4.044476
  H      -1.581439     -6.754549      5.804262
  H      -0.918372     -5.915358      4.397700
  H      -3.509482     -7.509377      4.675846
  H      -2.169869     -7.832502      3.543341
  H      -6.758462     -6.854375      3.134485
  H      -5.662110     -7.339113      4.432673
  H      -4.981461     -6.277014      1.641321
  H      -4.530905     -7.869699      2.312888
  H      -2.306820     -4.012578      0.731751
  H      -3.935033     -4.700443      0.660893
  H      -1.569800     -5.522401      2.412680
  H      -2.418090     -6.530800      1.210760
  C      -4.283027     -1.996594      0.565130
  C      -3.717470     -2.150659      1.978836
  C      -2.404995     -1.333498      2.188274
  C      -1.169690     -1.921897      1.565035
  C      -0.365840     -2.807462      2.300128
  C       0.743725     -3.416994      1.720120
  C       1.089226     -3.148127      0.388428
  C       2.292551     -3.783320     -0.228764
  Cl      3.797905     -2.811559      0.116131
  C       0.303816     -2.246221     -0.341543
  C      -0.809229     -1.639898      0.239352
  C      -7.951559     -5.474821      5.272647
  C      -7.073557     -4.627762      4.352303
  C      -7.783111     -4.272451      3.016476
  C      -8.863818     -3.244577      3.207265
  C     -10.211658     -3.600958      3.342854
  C     -11.188612     -2.632654      3.574855
  C     -10.844135     -1.279143      3.672687
  C     -11.886674     -0.243696      3.937074
  Cl    -12.008641      0.126966      5.723632
  C      -9.497787     -0.915502      3.525820
  C      -8.524906     -1.884793      3.298524
  C      -0.688405     -4.478209      6.877976
  C      -2.189657     -4.362027      6.598954
  C      -3.067563     -4.879837      7.779857
  C      -3.222568     -6.372792      7.839618
  C      -2.259795     -7.199161      8.438601
  C      -2.371103     -8.587826      8.376162
  C      -3.460554     -9.189063      7.731820
  C      -3.550226    -10.673142      7.606402
  Cl     -2.930514    -11.219241      5.971470
  C      -4.455391     -8.367545      7.185373
  C      -4.334422     -6.981300      7.236131
  H      -5.216109     -2.567719      0.459198
  H      -4.506912     -0.938582      0.370638
  H      -3.579389     -2.337439     -0.205475
  H      -4.466063     -1.707017      2.656625
  H      -2.577226     -0.311401      1.815286
  H      -2.217955     -1.262304      3.274155
  H      -0.625697     -3.027279      3.338454
  H       1.361622     -4.100484      2.307278
  H       2.217941     -3.834879     -1.320303
  H       2.489353     -4.781114      0.178605
  H       0.573900     -2.012337     -1.373620
  H      -1.406410     -0.936681     -0.344989
  H      -8.882263     -4.936313      5.498821
  H      -8.225136     -6.434959      4.811589
  H      -7.435760     -5.677689      6.221777
  H      -6.857776     -3.678349      4.863116
  H      -7.014762     -3.874909      2.334653
  H      -8.197455     -5.183305      2.556861
  H     -10.501217     -4.651201      3.262244
  H     -12.234452     -2.929874      3.679872
  H     -11.653638      0.713981      3.458854
  H     -12.886357     -0.575905      3.637816
  H      -9.217354      0.138567      3.589409
  H      -7.479649     -1.587237      3.174024
  H      -0.438789     -3.889701      7.771807
  H      -0.103920     -4.083133      6.034600
  H      -0.366661     -5.511525      7.061691
  H      -2.406834     -3.285123      6.531626
  H      -4.062732     -4.423535      7.668501
  H      -2.629885     -4.497353      8.715763
  H      -1.407350     -6.750943      8.953678
  H      -1.601721     -9.216277      8.830189
  H      -4.581474    -11.038717      7.658550
  H      -2.929991    -11.193500      8.343594
  H      -5.324284     -8.823088      6.703935
  H      -5.107979     -6.350952      6.791783
  N      -4.629379     -2.811463      5.181498
  N      -4.154097     -1.428732      5.382168
  H      -3.634308     -1.040718      4.570224
  H      -4.957335     -0.813798      5.579011
  H      -3.527110     -1.388979      6.201733
97
Coordinates from ORCA-job /scratch/magstr/orcajob__5679304-JUwW/orca E -7205.269223173701
  N      -3.548449     -3.550317      2.399577
  C      -3.098060     -4.465559      1.343349
  C      -2.551846     -5.735787      1.964531
  N      -3.447926     -6.181929      3.054087
  C      -4.697833     -6.800939      2.554830
  C      -5.791763     -6.618122      3.594548
  N      -5.761507     -5.238428      4.093875
  Mo     -4.066565     -4.251485      4.172611
  N      -2.586636     -4.951633      5.300406
  C      -1.866817     -6.169839      4.915148
  C      -2.752545     -7.035285      4.040441
  H      -1.588170     -6.758250      5.801343
  H      -0.922350     -5.917999      4.396355
  H      -3.516065     -7.508195      4.670822
  H      -2.176337     -7.832483      3.538673
  H      -6.762691     -6.846875      3.128464
  H      -5.667610     -7.334401      4.426585
  H      -4.984100     -6.270574      1.636644
  H      -4.535973     -7.864601      2.306600
  H      -2.305555     -4.010308      0.729964
  H      -3.934184     -4.696730      0.657249
  H      -1.571404     -5.521944      2.410681
  H      -2.420087     -6.529344      1.208160
  C      -4.280848     -1.992942      0.562615
  C      -3.715695     -2.147968      1.976442
  C      -2.402437     -1.332519      2.186213
  C      -1.167147     -1.923108      1.564895
  C      -0.365813     -2.810221      2.300978
  C       0.743433     -3.421585      1.722318
  C       1.091017     -3.153344      0.391033
  C       2.293987     -3.790640     -0.224699
  Cl      3.800381     -2.821085      0.121264
  C       0.308063     -2.250075     -0.339867
  C      -0.804542     -1.641735      0.239717
  C      -7.952723     -5.467035      5.270332
  C      -7.074834     -4.620814      4.348987
  C      -7.785038     -4.264797      3.013760
  C      -8.867566     -3.239066      3.205855
  C     -10.214575     -3.598832      3.341192
  C     -11.193915     -2.633232      3.574261
  C     -10.852655     -1.278984      3.673464
  C     -11.897614     -0.246279      3.939040
  Cl    -12.020989      0.121435      5.726036
  C      -9.507189     -0.911988      3.526855
  C      -8.531921     -1.878621      3.298507
  C      -0.692645     -4.480928      6.877375
  C      -2.193601     -4.365001      6.598186
  C      -3.071703     -4.883557      7.778817
  C      -3.221351     -6.376919      7.841269
  C      -2.254813     -7.198525      8.440792
  C      -2.360934     -8.587691      8.381279
  C      -3.448845     -9.194300      7.739357
  C      -3.532715    -10.678948      7.616151
  Cl     -2.907319    -11.224830      5.983428
  C      -4.447455     -8.377585      7.192588
  C      -4.331621     -6.990780      7.240277
  H      -5.214260     -2.563495      0.456531
  H      -4.504141     -0.934713      0.368735
  H      -3.577451     -2.333823     -0.208250
  H      -4.463585     -1.703459      2.654241
  H      -2.572934     -0.310564      1.812104
  H      -2.216237     -1.260132      3.272194
  H      -0.627292     -3.029810      3.338949
  H       1.359515     -4.106035      2.310272
  H       2.220352     -3.842601     -1.316286
  H       2.488766     -4.788563      0.183351
  H       0.579872     -2.016511     -1.371567
  H      -1.399800     -0.937421     -0.345294
  H      -8.883291     -4.928360      5.496581
  H      -8.226509     -6.427512      4.810153
  H      -7.436430     -5.669229      6.219307
  H      -6.857757     -3.671587      4.859601
  H      -7.017423     -3.865584      2.332069
  H      -8.198560     -5.175637      2.553347
  H     -10.501484     -4.649703      3.259241
  H     -12.239000     -2.933185      3.678945
  H     -11.666641      0.712616      3.462280
  H     -12.896447     -0.580340      3.638980
  H      -9.229388      0.142688      3.591658
  H      -7.487452     -1.578359      3.174365
  H      -0.443116     -3.891898      7.770876
  H      -0.107903     -4.086525      6.033871
  H      -0.371537     -5.514308      7.061837
  H      -2.411301     -3.288141      6.531590
  H      -4.068245     -4.430839      7.665127
  H      -2.636690     -4.497957      8.714711
  H      -1.403703     -6.746145      8.954446
  H      -1.588814     -9.212341      8.835904
  H      -4.562767    -11.048111      7.666531
  H      -2.912303    -11.195968      8.355542
  H      -5.315369     -8.837359      6.713399
  H      -5.108239     -6.364187      6.796054
  N      -4.627870     -2.807666      5.178248
  N      -4.144936     -1.428039      5.384948
  H      -3.614136     -1.043354      4.578647
  H      -4.946000     -0.808067      5.574534
  H      -3.526554     -1.393806      6.211193
97
Coordinates from ORCA-job /scratch/magstr/orcajob__5679304-JUwW/orca E -7205.269233765108
  N      -3.546386     -3.548449      2.398032
  C      -3.095068     -4.464829      1.343425
  C      -2.549319     -5.734039      1.966652
  N      -3.446897     -6.178688      3.055606
  C      -4.697006     -6.797107      2.555638
  C      -5.791563     -6.612824      3.594601
  N      -5.761195     -5.232881      4.092916
  Mo     -4.065939     -4.246990      4.172134
  N      -2.592643     -4.950805      5.306312
  C      -1.869277     -6.166533      4.919493
  C      -2.752502     -7.032233      4.042581
  H      -1.591138     -6.756613      5.804754
  H      -0.924656     -5.911713      4.402571
  H      -3.516458     -7.506233      4.671501
  H      -2.174669     -7.828510      3.541179
  H      -6.762408     -6.841657      3.128329
  H      -5.668040     -7.328480      4.427274
  H      -4.982279     -6.266923      1.637065
  H      -4.535815     -7.860978      2.307901
  H      -2.302718     -4.009916      0.729565
  H      -3.930951     -4.697043      0.657345
  H      -1.569489     -5.519524      2.413816
  H      -2.416461     -6.528787      1.211744
  C      -4.286812     -1.997801      0.558577
  C      -3.717453     -2.147266      1.971402
  C      -2.405166     -1.328800      2.174313
  C      -1.169364     -1.919948      1.554573
  C      -0.365156     -2.802208      2.293415
  C       0.744255     -3.414028      1.715667
  C       1.089062     -3.151334      0.382494
  C       2.292205     -3.789210     -0.232373
  Cl      3.797294     -2.815616      0.107409
  C       0.303251     -2.252813     -0.351128
  C      -0.809413     -1.643791      0.227635
  C      -7.950168     -5.457892      5.274168
  C      -7.073660     -4.614032      4.349223
  C      -7.785338     -4.260186      3.014315
  C      -8.866815     -3.233212      3.205622
  C     -10.213822     -3.592180      3.343865
  C     -11.192571     -2.625656      3.575577
  C     -10.850629     -1.271228      3.670524
  C     -11.894791     -0.237301      3.934494
  Cl    -12.015135      0.135942      5.720512
  C      -9.505233     -0.905209      3.521138
  C      -8.530567     -1.872727      3.294172
  C      -0.709855     -4.483061      6.897175
  C      -2.209222     -4.370604      6.609965
  C      -3.093214     -4.897013      7.782923
  C      -3.231046     -6.391545      7.844031
  C      -2.259910     -7.205295      8.446898
  C      -2.354817     -8.595257      8.387635
  C      -3.436007     -9.210681      7.742751
  C      -3.507605    -10.695986      7.619083
  Cl     -2.867031    -11.235884      5.990308
  C      -4.439396     -8.402055      7.192738
  C      -4.334613     -7.014371      7.239953
  H      -5.218889     -2.571390      0.457174
  H      -4.513792     -0.940714      0.362841
  H      -3.584955     -2.338672     -0.213766
  H      -4.463156     -1.701600      2.650269
  H      -2.578336     -0.309293      1.794848
  H      -2.216976     -1.248839      3.259597
  H      -0.623906     -3.017248      3.333007
  H       1.362897     -4.094255      2.305843
  H       2.217063     -3.845911     -1.323616
  H       2.489256     -4.785063      0.179651
  H       0.572954     -2.023262     -1.384288
  H      -1.407037     -0.943171     -0.359415
  H      -8.881456     -4.919781      5.498760
  H      -8.222573     -6.420650      4.817970
  H      -7.433117     -5.655552      6.223658
  H      -6.855365     -3.663803      4.857405
  H      -7.018164     -3.863107      2.330873
  H      -8.200500     -5.171532      2.556333
  H     -10.501152     -4.643172      3.264724
  H     -12.237600     -2.925051      3.682347
  H     -11.664269      0.720043      3.454436
  H     -12.894223     -0.571954      3.637088
  H      -9.227031      0.149545      3.582781
  H      -7.486142     -1.573145      3.168207
  H      -0.466823     -3.896994      7.794401
  H      -0.121339     -4.083940      6.058514
  H      -0.387550     -5.516493      7.079310
  H      -2.430302     -3.294159      6.547920
  H      -4.092308     -4.452233      7.660843
  H      -2.669037     -4.508121      8.722450
  H      -1.414425     -6.746080      8.963740
  H      -1.579358     -9.213630      8.845144
  H      -4.535131    -11.072968      7.662465
  H      -2.888209    -11.208534      8.362424
  H      -5.302419     -8.868890      6.711524
  H      -5.114910     -6.394027      6.793513
  N      -4.627958     -2.799349      5.171745
  N      -4.130160     -1.425184      5.386801
  H      -3.569311     -1.052679      4.595386
  H      -4.927541     -0.792615      5.548037
  H      -3.538282     -1.396081      6.232185
97
Coordinates from ORCA-job /scratch/magstr/orcajob__5679304-JUwW/orca E -7205.269245637337
  N      -3.537791     -3.544454      2.385081
  C      -3.085140     -4.464641      1.334879
  C      -2.542734     -5.732302      1.963622
  N      -3.444445     -6.172867      3.050854
  C      -4.695212     -6.788955      2.549180
  C      -5.791642     -6.599739      3.585538
  N      -5.759688     -5.219196      4.081125
  Mo     -4.062779     -4.236692      4.160876
  N      -2.600607     -4.945592      5.306598
  C      -1.874017     -6.160103      4.921088
  C      -2.753848     -7.026082      4.040775
  H      -1.599755     -6.751946      5.806450
  H      -0.927634     -5.903955      4.408371
  H      -3.519869     -7.500029      4.667172
  H      -2.173878     -7.822536      3.541997
  H      -6.762143     -6.827851      3.117911
  H      -5.671080     -7.313937      4.419944
  H      -4.977215     -6.259859      1.628991
  H      -4.536711     -7.853726      2.303743
  H      -2.291286     -4.012603      0.720798
  H      -3.920079     -4.698056      0.647945
  H      -1.564356     -5.517197      2.413746
  H      -2.407566     -6.529560      1.211751
  C      -4.274837     -1.999953      0.539372
  C      -3.707817     -2.144397      1.953752
  C      -2.395132     -1.326141      2.154326
  C      -1.157857     -1.921083      1.541412
  C      -0.356908     -2.802281      2.285061
  C       0.753268     -3.417017      1.711995
  C       1.101976     -3.158809      0.378880
  C       2.306000     -3.799982     -0.230849
  Cl      3.810886     -2.826049      0.109082
  C       0.319302     -2.261506     -0.359453
  C      -0.794030     -1.649279      0.214658
  C      -7.937735     -5.442136      5.282257
  C      -7.069968     -4.600083      4.347309
  C      -7.792075     -4.249492      3.017503
  C      -8.877434     -3.227969      3.216065
  C     -10.222117     -3.594155      3.359517
  C     -11.204751     -2.633116      3.597295
  C     -10.869063     -1.277084      3.693420
  C     -11.917247     -0.248890      3.963831
  Cl    -12.033471      0.118183      5.751486
  C      -9.526248     -0.904087      3.539133
  C      -8.547650     -1.866154      3.306024
  C      -0.734794     -4.484601      6.918682
  C      -2.231149     -4.372916      6.617448
  C      -3.127153     -4.905117      7.778752
  C      -3.252152     -6.400656      7.840934
  C      -2.277968     -7.204393      8.452387
  C      -2.359889     -8.595227      8.395410
  C      -3.431127     -9.221598      7.744476
  C      -3.488548    -10.707674      7.622457
  Cl     -2.818317    -11.243044      6.003933
  C      -4.438008     -8.423184      7.186042
  C      -4.346110     -7.034526      7.230964
  H      -5.206196     -2.574845      0.438587
  H      -4.502706     -0.943574      0.340795
  H      -3.571833     -2.342051     -0.231413
  H      -4.452212     -1.695051      2.630785
  H      -2.567114     -0.309063      1.767827
  H      -2.209072     -1.237069      3.239628
  H      -0.618431     -3.014095      3.324619
  H       1.369686     -4.096058      2.305854
  H       2.233493     -3.860677     -1.322043
  H       2.501380     -4.794387      0.185438
  H       0.591973     -2.035352     -1.392593
  H      -1.389324     -0.949582     -0.375840
  H      -8.868883     -4.905722      5.511332
  H      -8.210501     -6.407819      4.832456
  H      -7.412938     -5.634082      6.228643
  H      -6.847966     -3.648404      4.851055
  H      -7.030959     -3.848808      2.329380
  H      -8.206034     -5.162659      2.561985
  H     -10.504228     -4.646480      3.279171
  H     -12.247796     -2.937929      3.707990
  H     -11.692787      0.711039      3.486119
  H     -12.916071     -0.587386      3.668747
  H      -9.253126      0.151920      3.601938
  H      -7.505238     -1.561026      3.177082
  H      -0.500724     -3.903129      7.821263
  H      -0.138542     -4.080746      6.087796
  H      -0.413796     -5.518886      7.098329
  H      -2.453131     -3.296363      6.559852
  H      -4.128071     -4.469287      7.640782
  H      -2.719363     -4.510074      8.722970
  H      -1.440745     -6.736460      8.974741
  H      -1.582216     -9.205739      8.859643
  H      -4.513457    -11.093063      7.650466
  H      -2.876263    -11.214558      8.375503
  H      -5.293747     -8.898954      6.700556
  H      -5.129094     -6.422032      6.778567
  N      -4.623978     -2.781555      5.149634
  N      -4.102965     -1.415731      5.373492
  H      -3.500241     -1.064292      4.603635
  H      -4.891915     -0.763186      5.490915
  H      -3.550426     -1.390056      6.244933
97
Coordinates from ORCA-job /scratch/magstr/orcajob__5679304-JUwW/orca E -7205.269255392825
  N      -3.532033     -3.543291      2.379813
  C      -3.077948     -4.465993      1.332585
  C      -2.537027     -5.732233      1.965203
  N      -3.441088     -6.170965      3.051101
  C      -4.691320     -6.786815      2.548123
  C      -5.789965     -6.595433      3.581836
  N      -5.758661     -5.214597      4.076146
  Mo     -4.061841     -4.232081      4.156177
  N      -2.606778     -4.941042      5.310890
  C      -1.876599     -6.154132      4.926847
  C      -2.752353     -7.022158      4.043932
  H      -1.603459     -6.745809      5.812614
  H      -0.929389     -5.895885      4.416793
  H      -3.519492     -7.497054      4.668296
  H      -2.169356     -7.818066      3.547784
  H      -6.759548     -6.823860      3.112298
  H      -5.671310     -7.308910      4.417200
  H      -4.971043     -6.259081      1.626451
  H      -4.533527     -7.852164      2.304822
  H      -2.283050     -4.015827      0.718499
  H      -3.911898     -4.700879      0.644925
  H      -1.559838     -5.516096      2.417482
  H      -2.399535     -6.530810      1.215106
  C      -4.270268     -2.005272      0.529708
  C      -3.702936     -2.144621      1.944431
  C      -2.390411     -1.324579      2.141120
  C      -1.152759     -1.920458      1.530116
  C      -0.350434     -2.798108      2.276416
  C       0.760083     -3.413619      1.704836
  C       1.107881     -3.159602      0.370674
  C       2.312264     -3.801586     -0.237429
  Cl      3.816342     -2.824721      0.098309
  C       0.323947     -2.265600     -0.370332
  C      -0.789759     -1.652629      0.202273
  C      -7.932311     -5.439762      5.285393
  C      -7.068814     -4.597369      4.346920
  C      -7.796081     -4.248268      3.019584
  C      -8.881113     -3.227090      3.221802
  C     -10.225616     -3.593066      3.367545
  C     -11.207368     -2.632011      3.608864
  C     -10.870992     -1.276231      3.706422
  C     -11.918269     -0.248136      3.980605
  Cl    -12.031370      0.115581      5.769277
  C      -9.528398     -0.903463      3.549983
  C      -8.550657     -1.865533      3.313260
  C      -0.753236     -4.481070      6.936966
  C      -2.247956     -4.372170      6.626129
  C      -3.150914     -4.910031      7.779143
  C      -3.267535     -6.406285      7.840354
  C      -2.292310     -7.204653      8.457291
  C      -2.365884     -8.595875      8.399294
  C      -3.429694     -9.228147      7.741857
  C      -3.478057    -10.714449      7.619275
  Cl     -2.790423    -11.246119      6.006635
  C      -4.437867     -8.435401      7.177820
  C      -4.354216     -7.046224      7.223897
  H      -5.200856     -2.581763      0.430873
  H      -4.499657     -0.949804      0.327988
  H      -3.566937     -2.348704     -0.240149
  H      -4.446770     -1.693464      2.620571
  H      -2.563584     -0.309232      1.750611
  H      -2.203698     -1.229940      3.225968
  H      -0.611121     -3.006667      3.316859
  H       1.377452     -4.090086      2.300639
  H       2.239339     -3.866133     -1.328370
  H       2.509102     -4.794281      0.182218
  H       0.595842     -2.042717     -1.404383
  H      -1.386122     -0.955548     -0.390218
  H      -8.864076     -4.905086      5.516021
  H      -8.203965     -6.406824      4.837853
  H      -7.404607     -5.628920      6.230716
  H      -6.846108     -3.645028      4.849076
  H      -7.037546     -3.847258      2.328770
  H      -8.210885     -5.161890      2.565793
  H     -10.508227     -4.645193      3.286422
  H     -12.250302     -2.936532      3.721426
  H     -11.694160      0.712652      3.504464
  H     -12.917761     -0.585607      3.686636
  H      -9.254687      0.152329      3.613938
  H      -7.508343     -1.560594      3.182965
  H      -0.526440     -3.902773      7.843446
  H      -0.152915     -4.072194      6.111449
  H      -0.430291     -5.515123      7.114281
  H      -2.472391     -3.296022      6.571006
  H      -4.153031     -4.480243      7.631195
  H      -2.754264     -4.511900      8.726816
  H      -1.461016     -6.732065      8.984837
  H      -1.587384     -9.202156      8.867649
  H      -4.501053    -11.105395      7.638077
  H      -2.869673    -11.218292      8.377507
  H      -5.287849     -8.916029      6.687053
  H      -5.137858     -6.437883      6.767134
  N      -4.625944     -2.772929      5.137138
  N      -4.093817     -1.412135      5.367752
  H      -3.462105     -1.073411      4.615518
  H      -4.877209     -0.748154      5.454953
  H      -3.570052     -1.386815      6.256761
97
Coordinates from ORCA-job /scratch/magstr/orcajob__5679304-JUwW/orca E -7205.269257113629
  N      -3.508349     -3.540566      2.349703
  C      -3.046673     -4.472205      1.314019
  C      -2.514330     -5.734107      1.961862
  N      -3.429345     -6.164279      3.041734
  C      -4.677841     -6.777349      2.531998
  C      -5.785434     -6.577949      3.554908
  N      -5.754471     -5.196811      4.047246
  Mo     -4.057582     -4.215559      4.127205
  N      -2.628610     -4.924435      5.313911
  C      -1.888698     -6.135306      4.938643
  C      -2.750708     -7.009339      4.046300
  H      -1.621999     -6.724937      5.827532
  H      -0.937412     -5.872910      4.438603
  H      -3.523935     -7.485220      4.662577
  H      -2.158599     -7.804970      3.560620
  H      -6.751459     -6.804560      3.076736
  H      -5.676281     -7.290659      4.392502
  H      -4.947535     -6.253597      1.605062
  H      -4.523400     -7.844751      2.295825
  H      -2.245408     -4.029239      0.703031
  H      -3.874850     -4.711201      0.620854
  H      -1.541734     -5.515754      2.423259
  H      -2.368951     -6.538030      1.218835
  C      -4.239694     -2.022371      0.481474
  C      -3.679675     -2.146383      1.900362
  C      -2.368541     -1.321904      2.092980
  C      -1.126895     -1.922383      1.495469
  C      -0.327877     -2.792096      2.254288
  C       0.786569     -3.411508      1.694513
  C       1.141852     -3.169132      0.360226
  C       2.350511     -3.815048     -0.234878
  Cl      3.851170     -2.831114      0.097475
  C       0.361189     -2.282888     -0.393535
  C      -0.756544     -1.666238      0.167117
  C      -7.907029     -5.435079      5.293187
  C      -7.063691     -4.588242      4.340837
  C      -7.816093     -4.242587      3.026853
  C      -8.902684     -3.227505      3.251282
  C     -10.244788     -3.598153      3.406555
  C     -11.225733     -2.642032      3.669752
  C     -10.891055     -1.286838      3.780586
  C     -11.937496     -0.264634      4.078731
  Cl    -12.037141      0.071807      5.873914
  C      -9.550993     -0.909258      3.614907
  C      -8.573961     -1.866410      3.356016
  C      -0.814448     -4.467012      6.983316
  C      -2.303260     -4.364017      6.640949
  C      -3.229987     -4.913748      7.767785
  C      -3.323015     -6.411500      7.831851
  C      -2.347397     -7.193179      8.469746
  C      -2.397534     -8.585289      8.412401
  C      -3.437806     -9.235533      7.734744
  C      -3.460122    -10.722475      7.614868
  Cl     -2.710157    -11.248833      6.027938
  C      -4.447152     -8.460296      7.149402
  C      -4.386652     -7.069747      7.195554
  H      -5.167337     -2.603688      0.382862
  H      -4.472618     -0.969827      0.268619
  H      -3.530587     -2.369707     -0.281207
  H      -4.425458     -1.689985      2.569807
  H      -2.541852     -0.311607      1.689647
  H      -2.186984     -1.211096      3.177476
  H      -0.594492     -2.992219      3.294948
  H       1.400897     -4.082350      2.299714
  H       2.283287     -3.891490     -1.325419
  H       2.547722     -4.802649      0.196387
  H       0.638620     -2.069349     -1.428073
  H      -1.350390     -0.975290     -0.434951
  H      -8.840257     -4.907968      5.534968
  H      -8.175995     -6.405797      4.851885
  H      -7.364922     -5.616685      6.231813
  H      -6.837444     -3.634407      4.838485
  H      -7.071856     -3.835325      2.324063
  H      -8.232888     -5.157664      2.578066
  H     -10.525992     -4.649936      3.316728
  H     -12.266888     -2.949711      3.789992
  H     -11.718205      0.703651      3.615727
  H     -12.938914     -0.598898      3.787749
  H      -9.278411      0.146157      3.689311
  H      -7.533488     -1.557749      3.219758
  H      -0.610154     -3.896216      7.899908
  H      -0.200691     -4.046292      6.173690
  H      -0.487149     -5.500152      7.157174
  H      -2.532530     -3.288931      6.589483
  H      -4.234052     -4.502571      7.583737
  H      -2.871093     -4.502691      8.725025
  H      -1.534899     -6.706428      9.013264
  H      -1.618618     -9.178681      8.896255
  H      -4.477209    -11.128590      7.600247
  H      -2.870043    -11.215810      8.394207
  H      -5.278601     -8.955630      6.641885
  H      -5.169877     -6.473767      6.722372
  N      -4.628526     -2.740588      5.079391
  N      -4.059018     -1.396784      5.330101
  H      -3.330937     -1.107877      4.646772
  H      -4.814238     -0.695598      5.307892
  H      -3.641327     -1.364003      6.273232
97
Coordinates from ORCA-job /scratch/magstr/orcajob__5679304-JUwW/orca E -7205.269273968994
  N      -3.515097     -3.543680      2.358163
  C      -3.056644     -4.471996      1.317748
  C      -2.524974     -5.737661      1.959298
  N      -3.437627     -6.170178      3.040311
  C      -4.687054     -6.782039      2.531669
  C      -5.792351     -6.584981      3.557228
  N      -5.758772     -5.204678      4.052324
  Mo     -4.060524     -4.225043      4.133310
  N      -2.617686     -4.932501      5.304090
  C      -1.887894     -6.149198      4.929446
  C      -2.758238     -7.018682      4.041453
  H      -1.622091     -6.738082      5.819162
  H      -0.936390     -5.894611      4.425572
  H      -3.531229     -7.490971      4.660774
  H      -2.172230     -7.816994      3.552826
  H      -6.759250     -6.809017      3.079801
  H      -5.683209     -7.299715      4.393058
  H      -4.958598     -6.256014      1.606544
  H      -4.532717     -7.848835      2.292545
  H      -2.254949     -4.027907      0.708113
  H      -3.885938     -4.706633      0.624476
  H      -1.550515     -5.522966      2.418298
  H      -2.383902     -6.538915      1.212608
  C      -4.234250     -2.010187      0.497408
  C      -3.679018     -2.146313      1.917001
  C      -2.365583     -1.328385      2.120502
  C      -1.125876     -1.927382      1.517242
  C      -0.330197     -2.806255      2.268994
  C       0.783278     -3.423706      1.705096
  C       1.140861     -3.170119      0.373545
  C       2.348679     -3.813555     -0.225946
  Cl      3.851048     -2.835401      0.115361
  C       0.363375     -2.275073     -0.373141
  C      -0.753367     -1.660450      0.191663
  C      -7.919121     -5.441117      5.285038
  C      -7.068387     -4.593566      4.339761
  C      -7.813317     -4.243549      3.022616
  C      -8.902732     -3.230886      3.244307
  C     -10.244971     -3.604270      3.391040
  C     -11.228992     -2.650646      3.651789
  C     -10.897358     -1.295245      3.768530
  C     -11.947247     -0.275833      4.064169
  Cl    -12.058146      0.053784      5.859837
  C      -9.557056     -0.914768      3.611212
  C      -8.576984     -1.869488      3.354841
  C      -0.776426     -4.471245      6.943537
  C      -2.269275     -4.361383      6.620805
  C      -3.182356     -4.896554      7.765896
  C      -3.294527     -6.392902      7.832692
  C      -2.323735     -7.186450      8.463033
  C      -2.392059     -8.577907      8.407278
  C      -3.445750     -9.215346      7.738328
  C      -3.487614    -10.702000      7.619921
  Cl     -2.766062    -11.239259      6.023655
  C      -4.449754     -8.427670      7.160235
  C      -4.371374     -7.037974      7.204998
  H      -5.165051     -2.585149      0.391687
  H      -4.459983     -0.955003      0.289979
  H      -3.524462     -2.357149     -0.264824
  H      -4.426894     -1.691853      2.586402
  H      -2.534477     -0.313029      1.728088
  H      -2.185576     -1.232496      3.206207
  H      -0.599090     -3.014953      3.307351
  H       1.394987     -4.101670      2.305023
  H       2.282046     -3.880993     -1.317125
  H       2.543595     -4.805052      0.197351
  H       0.642699     -2.052967     -1.405362
  H      -1.344289     -0.962332     -0.405019
  H      -8.850069     -4.909970      5.526705
  H      -8.192499     -6.407701      4.837464
  H      -7.381213     -5.631130      6.224393
  H      -6.842964     -3.641538      4.841270
  H      -7.065846     -3.833151      2.325114
  H      -8.226472     -5.157649      2.568483
  H     -10.523928     -4.656233      3.296467
  H     -12.270276     -2.960429      3.765320
  H     -11.726753      0.694452      3.605942
  H     -12.946345     -0.610626      3.765887
  H      -9.286744      0.140894      3.690114
  H      -7.536430     -1.558596      3.224536
  H      -0.556748     -3.894217      7.852622
  H      -0.170910     -4.060522      6.122681
  H      -0.452860     -5.504881      7.121565
  H      -2.491545     -3.285123      6.562350
  H      -4.184170     -4.471710      7.601580
  H      -2.799760     -4.490678      8.716089
  H      -1.500222     -6.709614      8.998810
  H      -1.616849     -9.180719      8.885430
  H      -4.509634    -11.095866      7.619597
  H      -2.893031    -11.201522      8.391856
  H      -5.291306     -8.912621      6.659386
  H      -5.150651     -6.432707      6.737025
  N      -4.626907     -2.757996      5.100689
  N      -4.084286     -1.401262      5.331658
  H      -3.414994     -1.081488      4.603576
  H      -4.860428     -0.724300      5.373303
  H      -3.600650     -1.367617      6.242891
97
Coordinates from ORCA-job /scratch/magstr/orcajob__5679304-JUwW/orca E -7205.269279626352
  N      -3.515221     -3.541738      2.360158
  C      -3.056769     -4.469425      1.319079
  C      -2.525855     -5.735712      1.959919
  N      -3.438815     -6.167483      3.040981
  C      -4.688577     -6.778692      2.532109
  C      -5.793631     -6.582134      3.558064
  N      -5.759400     -5.202151      4.054435
  Mo     -4.060952     -4.223213      4.135119
  N      -2.620120     -4.932991      5.306568
  C      -1.889576     -6.148629      4.930232
  C      -2.759836     -7.017174      4.041592
  H      -1.623199     -6.738210      5.819290
  H      -0.938358     -5.892853      4.426342
  H      -3.533125     -7.489409      4.660474
  H      -2.174235     -7.815299      3.552214
  H      -6.760688     -6.804927      3.080472
  H      -5.685001     -7.297818      4.393126
  H      -4.960171     -6.251817      1.607476
  H      -4.534352     -7.845309      2.292019
  H      -2.254840     -4.024956      0.710035
  H      -3.885899     -4.703147      0.625366
  H      -1.551006     -5.522131      2.418630
  H      -2.385970     -6.537117      1.213225
  C      -4.239406     -2.010507      0.499009
  C      -3.681416     -2.144689      1.917756
  C      -2.368467     -1.325768      2.118246
  C      -1.128925     -1.925279      1.514944
  C      -0.332115     -2.802303      2.267777
  C       0.780661     -3.421039      1.703905
  C       1.136403     -3.170624      0.371271
  C       2.343370     -3.815535     -0.228390
  Cl      3.846207     -2.836903      0.108615
  C       0.357873     -2.277364     -0.376462
  C      -0.758122     -1.661441      0.188331
  C      -7.921004     -5.436647      5.285302
  C      -7.069072     -4.590180      4.340094
  C      -7.813072     -4.241402      3.021978
  C      -8.901473     -3.227185      3.241649
  C     -10.243978     -3.599234      3.388937
  C     -11.227473     -2.644365      3.647247
  C     -10.894985     -1.288950      3.760814
  C     -11.944184     -0.268022      4.053649
  Cl    -12.054744      0.066778      5.848248
  C      -9.554317     -0.909806      3.602924
  C      -8.574819     -1.865745      3.349122
  C      -0.781987     -4.473216      6.949727
  C      -2.274412     -4.365059      6.625566
  C      -3.188081     -4.904934      7.768077
  C      -3.293819     -6.401836      7.834558
  C      -2.320418     -7.191101      8.466248
  C      -2.383005     -8.582820      8.411100
  C      -3.433535     -9.224961      7.741610
  C      -3.468974    -10.711873      7.623884
  Cl     -2.743749    -11.246802      6.028785
  C      -4.440231     -8.441701      7.162262
  C      -4.367457     -7.051703      7.206201
  H      -5.169762     -2.586616      0.395824
  H      -4.466710     -0.955822      0.290873
  H      -3.530733     -2.357583     -0.264280
  H      -4.428409     -1.690328      2.587970
  H      -2.538292     -0.311108      1.724559
  H      -2.187242     -1.228401      3.203715
  H      -0.599509     -3.008571      3.307010
  H       1.393229     -4.097467      2.304666
  H       2.275183     -3.885497     -1.319317
  H       2.538627     -4.806117      0.196911
  H       0.635834     -2.057623     -1.409556
  H      -1.350014     -0.964979     -0.409339
  H      -8.852723     -4.905599      5.524240
  H      -8.193008     -6.404143      4.838893
  H      -7.384985     -5.624662      6.226141
  H      -6.843935     -3.637739      4.840952
  H      -7.065226     -3.833205      2.323634
  H      -8.227626     -5.155700      2.569526
  H     -10.523738     -4.651179      3.296470
  H     -12.268971     -2.953323      3.761074
  H     -11.723116      0.700794      3.592587
  H     -12.943515     -0.602989      3.756318
  H      -9.283345      0.145863      3.679385
  H      -7.534065     -1.555850      3.218246
  H      -0.564312     -3.897198      7.859932
  H      -0.176190     -4.060422      6.130139
  H      -0.457364     -5.506728      7.126659
  H      -2.498938     -3.289216      6.569120
  H      -4.191436     -4.484493      7.601807
  H      -2.809837     -4.498019      8.719573
  H      -1.499461     -6.710765      9.002855
  H      -1.605922     -9.182228      8.890493
  H      -4.489382    -11.109913      7.622851
  H      -2.873181    -11.208342      8.396865
  H      -5.279536     -8.930256      6.661132
  H      -5.148957     -6.449822      6.737555
  N      -4.626731     -2.755463      5.101854
  N      -4.080973     -1.400383      5.336580
  H      -3.401586     -1.084670      4.616088
  H      -4.855136     -0.720774      5.369439
  H      -3.607839     -1.368470      6.253266
97
Coordinates from ORCA-job /scratch/magstr/orcajob__5679304-JUwW/orca E -7205.269284824123
  N      -3.507522     -3.539829      2.350422
  C      -3.047006     -4.468903      1.311423
  C      -2.521344     -5.736124      1.954728
  N      -3.438871     -6.164879      3.033044
  C      -4.688523     -6.773324      2.520738
  C      -5.796156     -6.575193      3.543665
  N      -5.760099     -5.195963      4.042228
  Mo     -4.060649     -4.219245      4.124056
  N      -2.625828     -4.930999      5.301149
  C      -1.896274     -6.148226      4.927819
  C      -2.765112     -7.015419      4.036583
  H      -1.633893     -6.737629      5.818171
  H      -0.942938     -5.894465      4.426902
  H      -3.541637     -7.485719      4.652831
  H      -2.179419     -7.815003      3.549690
  H      -6.762214     -6.794394      3.062358
  H      -5.692468     -7.292695      4.377820
  H      -4.956530     -6.245750      1.595436
  H      -4.535965     -7.840223      2.280748
  H      -2.241594     -4.026443      0.705497
  H      -3.873807     -4.700947      0.614435
  H      -1.547417     -5.524800      2.416469
  H      -2.381087     -6.538388      1.209043
  C      -4.224275     -2.009576      0.485162
  C      -3.670828     -2.142939      1.905747
  C      -2.357455     -1.325782      2.109338
  C      -1.116916     -1.927253      1.510033
  C      -0.323753     -2.805191      2.265718
  C       0.789861     -3.425838      1.705609
  C       1.150098     -3.176495      0.373991
  C       2.358064     -3.823217     -0.221672
  Cl      3.860649     -2.844911      0.117138
  C       0.375157     -2.282444     -0.376546
  C      -0.741627     -1.664592      0.184488
  C      -7.915052     -5.435066      5.283826
  C      -7.069129     -4.586045      4.335419
  C      -7.821124     -4.236572      3.022089
  C      -8.911645     -3.226480      3.250617
  C     -10.252772     -3.602847      3.399087
  C     -11.238118     -2.652018      3.665273
  C     -10.908892     -1.296419      3.785726
  C     -11.959966     -0.279889      4.086985
  Cl    -12.068804      0.042367      5.883930
  C      -9.569571     -0.912909      3.626760
  C      -8.588264     -1.864821      3.365152
  C      -0.792741     -4.472304      6.949984
  C      -2.284026     -4.363313      6.621406
  C      -3.201841     -4.902192      7.760858
  C      -3.303473     -6.399165      7.831821
  C      -2.330381     -7.183610      8.469989
  C      -2.389093     -8.575615      8.419252
  C      -3.435306     -9.222853      7.747782
  C      -3.465924    -10.710240      7.634847
  Cl     -2.728696    -11.248511      6.046506
  C      -4.441772     -8.444338      7.161738
  C      -4.372831     -7.054030      7.201393
  H      -5.155004     -2.584649      0.379558
  H      -4.449682     -0.954862      0.275144
  H      -3.513548     -2.358214     -0.275546
  H      -4.418993     -1.686981      2.573330
  H      -2.524796     -0.310978      1.715017
  H      -2.179198     -1.228461      3.195379
  H      -0.594736     -3.010662      3.304176
  H       1.399564     -4.102844      2.308627
  H       2.292453     -3.895068     -1.312638
  H       2.551710     -4.813171      0.205828
  H       0.656683     -2.063521     -1.408848
  H      -1.330541     -0.967503     -0.415407
  H      -8.846537     -4.905785      5.527530
  H      -8.187573     -6.402483      4.837581
  H      -7.374638     -5.623192      6.222119
  H      -6.842669     -3.633910      4.836209
  H      -7.078741     -3.824436      2.320180
  H      -8.235632     -5.151020      2.569940
  H     -10.530098     -4.654966      3.301295
  H     -12.278535     -2.964295      3.779915
  H     -11.741620      0.692525      3.632258
  H     -12.958980     -0.614985      3.788719
  H      -9.301074      0.142973      3.708683
  H      -7.548630     -1.551477      3.233793
  H      -0.577680     -3.896724      7.861098
  H      -0.184590     -4.059276      6.132246
  H      -0.468941     -5.505981      7.127431
  H      -2.507791     -3.287405      6.563782
  H      -4.205591     -4.485365      7.587835
  H      -2.830097     -4.490943      8.713069
  H      -1.512880     -6.699236      9.008242
  H      -1.612400     -9.171445      8.903703
  H      -4.485233    -11.111034      7.628363
  H      -2.873973    -11.202453      8.413489
  H      -5.277751     -8.936861      6.658937
  H      -5.153974     -6.455579      6.727797
  N      -4.626751     -2.748753      5.086385
  N      -4.074684     -1.396509      5.325000
  H      -3.374577     -1.090977      4.619982
  H      -4.843735     -0.710438      5.334498
  H      -3.624891     -1.362947      6.253222
97
Coordinates from ORCA-job /scratch/magstr/orcajob__5679304-JUwW/orca E -7205.269287907542
  N      -3.501062     -3.538839      2.341421
  C      -3.039369     -4.469272      1.304087
  C      -2.519939     -5.738186      1.949221
  N      -3.442014     -6.163517      3.024995
  C      -4.691785     -6.768863      2.509405
  C      -5.801864     -6.568636      3.529309
  N      -5.763238     -5.190119      4.029863
  Mo     -4.062116     -4.216575      4.113126
  N      -2.631225     -4.929877      5.293512
  C      -1.904611     -6.150040      4.923995
  C      -2.773791     -7.015257      4.031367
  H      -1.646931     -6.738942      5.816054
  H      -0.948913     -5.900200      4.425605
  H      -3.553781     -7.482275      4.645699
  H      -2.189390     -7.817320      3.546984
  H      -6.766974     -6.783652      3.044142
  H      -5.703804     -7.287847      4.362694
  H      -4.956138     -6.240560      1.583446
  H      -4.541207     -7.836071      2.269499
  H      -2.230035     -4.029230      0.701602
  H      -3.864030     -4.698572      0.603708
  H      -1.546580     -5.530210      2.413649
  H      -2.380407     -6.541127      1.204143
  C      -4.204865     -2.005509      0.473267
  C      -3.658342     -2.141285      1.896250
  C      -2.343545     -1.328473      2.106594
  C      -1.102536     -1.931743      1.510026
  C      -0.314485     -2.813805      2.266300
  C       0.799592     -3.435892      1.708719
  C       1.165406     -3.183931      0.379112
  C       2.374036     -3.831930     -0.213815
  Cl      3.877049     -2.856125      0.130127
  C       0.395502     -2.285949     -0.371918
  C      -0.721751     -1.666670      0.186570
  C      -7.912401     -5.432795      5.280920
  C      -7.071410     -4.581494      4.330010
  C      -7.830456     -4.230504      3.021324
  C      -8.923581     -3.225152      3.258676
  C     -10.263338     -3.606459      3.406660
  C     -11.251048     -2.660345      3.680881
  C     -10.925602     -1.304651      3.810102
  C     -11.979123     -0.293267      4.120067
  Cl    -12.087915      0.014024      5.919579
  C      -9.587635     -0.916156      3.651742
  C      -8.604007     -1.863379      3.382139
  C      -0.799247     -4.470794      6.943465
  C      -2.290068     -4.360735      6.613482
  C      -3.209530     -4.897156      7.752593
  C      -3.308310     -6.394101      7.828576
  C      -2.336144     -7.174039      8.473610
  C      -2.391799     -8.566337      8.427853
  C      -3.433833     -9.218279      7.754408
  C      -3.460668    -10.706185      7.647017
  Cl     -2.713919    -11.248843      6.064732
  C      -4.439387     -8.444108      7.161066
  C      -4.373569     -7.053541      7.196002
  H      -5.136988     -2.577415      0.362874
  H      -4.425813     -0.949945      0.262760
  H      -3.491704     -2.355925     -0.284357
  H      -4.408087     -1.683462      2.560760
  H      -2.506617     -0.312011      1.714748
  H      -2.169015     -1.235242      3.193581
  H      -0.589995     -3.021340      3.303148
  H       1.405266     -4.116052      2.312251
  H       2.311396     -3.902675     -1.305032
  H       2.565002     -4.822577      0.213290
  H       0.681465     -2.064999     -1.402571
  H      -1.306441     -0.966381     -0.413748
  H      -8.842893     -4.904189      5.529835
  H      -8.186844     -6.399363      4.834035
  H      -7.367871     -5.622616      6.216439
  H      -6.843350     -3.629968      4.831165
  H      -7.093225     -3.813690      2.316722
  H      -8.244328     -5.144888      2.568479
  H     -10.537798     -4.658690      3.302187
  H     -12.290365     -2.976409      3.795088
  H     -11.763352      0.683328      3.673147
  H     -12.977434     -0.628391      3.819477
  H      -9.322023      0.139890      3.740604
  H      -7.565468     -1.546128      3.251675
  H      -0.584740     -3.895054      7.854618
  H      -0.190098     -4.058357      6.126168
  H      -0.476392     -5.504647      7.121562
  H      -2.512555     -3.284680      6.553833
  H      -4.213679     -4.482809      7.575882
  H      -2.840901     -4.481992      8.704334
  H      -1.521847     -6.685873      9.013286
  H      -1.615966     -9.158828      8.917744
  H      -4.479073    -11.109200      7.636693
  H      -2.871836    -11.194060      8.430739
  H      -5.272121     -8.940274      6.656483
  H      -5.153679     -6.458402      6.716616
  N      -4.627516     -2.744277      5.073152
  N      -4.074971     -1.391702      5.310041
  H      -3.366584     -1.091018      4.611146
  H      -4.842883     -0.704321      5.307031
  H      -3.635702     -1.354130      6.243073
97
Coordinates from ORCA-job /scratch/magstr/orcajob__5679304-JUwW/orca E -7205.269289223668
  N      -3.497696     -3.538408      2.337381
  C      -3.035758     -4.469157      1.300427
  C      -2.519244     -5.739200      1.945775
  N      -3.443266     -6.163192      3.020413
  C      -4.692982     -6.767258      2.503291
  C      -5.803963     -6.566508      3.522077
  N      -5.764366     -5.188376      4.023598
  Mo     -4.062409     -4.216023      4.107930
  N      -2.631954     -4.929601      5.288360
  C      -1.907496     -6.151630      4.920861
  C      -2.777527     -7.015648      4.027938
  H      -1.652320     -6.740317      5.813812
  H      -0.950604     -5.904353      4.423522
  H      -3.559120     -7.480672      4.641714
  H      -2.194287     -7.819185      3.544586
  H      -6.768718     -6.779810      3.035390
  H      -5.708133     -7.286525      4.355027
  H      -4.955993     -6.238397      1.577246
  H      -4.543047     -7.834478      2.263049
  H      -2.224671     -4.030063      0.699586
  H      -3.859569     -4.696835      0.598516
  H      -1.546004     -5.533127      2.411273
  H      -2.380396     -6.542173      1.200619
  C      -4.193051     -2.001922      0.468529
  C      -3.650808     -2.140211      1.892862
  C      -2.334920     -1.330596      2.107939
  C      -1.094030     -1.934403      1.511635
  C      -0.308654     -2.819818      2.266776
  C       0.805375     -3.442120      1.709358
  C       1.173808     -3.187056      0.381053
  C       2.382454     -3.835205     -0.211669
  Cl      3.886071     -2.861644      0.136011
  C       0.406507     -2.285870     -0.368784
  C      -0.710726     -1.666382      0.189524
  C      -7.910626     -5.433544      5.278942
  C      -7.072174     -4.580612      4.327159
  C      -7.834496     -4.228412      3.020828
  C      -8.929479     -3.226113      3.262656
  C     -10.268258     -3.610845      3.410670
  C     -11.257767     -2.667844      3.689110
  C     -10.935143     -1.311882      3.822612
  C     -11.990541     -0.303852      4.137103
  Cl    -12.098533     -0.003361      5.937794
  C      -9.598184     -0.919945      3.664252
  C      -8.612764     -1.864092      3.390477
  C      -0.798395     -4.470377      6.936443
  C      -2.289156     -4.358464      6.607126
  C      -3.208728     -4.891417      7.747762
  C      -3.309682     -6.388067      7.826566
  C      -2.339337     -7.167813      8.474494
  C      -2.396719     -8.560169      8.431751
  C      -3.438671     -9.212227      7.758345
  C      -3.467367    -10.700388      7.654340
  Cl     -2.721186    -11.247499      6.073361
  C      -4.442382     -8.438024      7.161821
  C      -4.374927     -7.047491      7.193904
  H      -5.126328     -2.571316      0.354976
  H      -4.410678     -0.945576      0.258446
  H      -3.478720     -2.353379     -0.287503
  H      -4.401526     -1.681283      2.555624
  H      -2.495288     -0.312605      1.718894
  H      -2.162113     -1.241343      3.195515
  H      -0.586334     -3.029726      3.302567
  H       1.408956     -4.124889      2.312040
  H       2.321088     -3.903772     -1.303097
  H       2.571829     -4.826876      0.213760
  H       0.694543     -2.062531     -1.398346
  H      -1.293215     -0.963474     -0.409879
  H      -8.840460     -4.905309      5.531079
  H      -8.186294     -6.399378      4.831227
  H      -7.363705     -5.624901      6.212750
  H      -6.843562     -3.629590      4.828997
  H      -7.099762     -3.808520      2.315464
  H      -8.247529     -5.142661      2.566920
  H     -10.540519     -4.663322      3.302976
  H     -12.296255     -2.986593      3.803373
  H     -11.777173      0.674806      3.693561
  H     -12.988381     -0.639980      3.836064
  H      -9.334786      0.136364      3.756496
  H      -7.575026     -1.544166      3.260221
  H      -0.582517     -3.893924      7.846822
  H      -0.188890     -4.059841      6.118465
  H      -0.477267     -5.504599      7.115576
  H      -2.510181     -3.282189      6.545519
  H      -4.212338     -4.475656      7.571320
  H      -2.838566     -4.475345      8.698513
  H      -1.525068     -6.679449      9.014037
  H      -1.622326     -9.152599      8.923986
  H      -4.486270    -11.102180      7.644870
  H      -2.879235    -11.187156      8.439270
  H      -5.275067     -8.934214      6.657181
  H      -5.153574     -6.452424      6.712042
  N      -4.627876     -2.744079      5.068517
  N      -4.077273     -1.390761      5.305041
  H      -3.369183     -1.089444      4.606136
  H      -4.846112     -0.704415      5.301931
  H      -3.638164     -1.352659      6.238129
97
Coordinates from ORCA-job /scratch/magstr/orcajob__5679304-JUwW/orca E -7205.269289854798
  N      -3.496845     -3.538465      2.336149
  C      -3.035050     -4.469525      1.299417
  C      -2.519709     -5.739937      1.945001
  N      -3.444310     -6.163011      3.019541
  C      -4.694033     -6.766837      2.502118
  C      -5.805284     -6.565646      3.520512
  N      -5.765451     -5.187498      4.021891
  Mo     -4.063089     -4.215541      4.106373
  N      -2.632865     -4.928974      5.287013
  C      -1.908838     -6.151497      4.920276
  C      -2.779245     -7.015446      4.027587
  H      -1.654318     -6.740002      5.813544
  H      -0.951664     -5.904906      4.423186
  H      -3.561294     -7.479520      4.641501
  H      -2.196539     -7.819642      3.544698
  H      -6.769968     -6.778670      3.033520
  H      -5.710047     -7.285600      4.353593
  H      -4.956689     -6.237984      1.575957
  H      -4.544234     -7.834087      2.261969
  H      -2.223394     -4.030906      0.698998
  H      -3.858679     -4.696634      0.597093
  H      -1.546367     -5.534715      2.410643
  H      -2.381473     -6.543134      1.199979
  C      -4.187986     -2.000343      0.466995
  C      -3.647809     -2.139940      1.891954
  C      -2.331258     -1.332059      2.109338
  C      -1.090598     -1.935989      1.512670
  C      -0.306125     -2.822974      2.266865
  C       0.807760     -3.445158      1.709032
  C       1.176947     -3.188394      0.381254
  C       2.385456     -3.836444     -0.211869
  Cl      3.889480     -2.864122      0.137591
  C       0.410530     -2.285665     -0.367614
  C      -0.706586     -1.666295      0.191097
  C      -7.910747     -5.432974      5.278876
  C      -7.073116     -4.579924      4.326437
  C      -7.836501     -4.227713      3.020813
  C      -8.931883     -3.226107      3.263755
  C     -10.270343     -3.611726      3.412482
  C     -11.260222     -2.669485      3.692163
  C     -10.938294     -1.313406      3.826231
  C     -11.994069     -0.306192      4.142109
  Cl    -12.100307     -0.006196      5.942994
  C      -9.601693     -0.920581      3.667134
  C      -8.615894     -1.863981      3.392115
  C      -0.799538     -4.469262      6.935125
  C      -2.290293     -4.357493      6.605723
  C      -3.209723     -4.890533      7.746384
  C      -3.310176     -6.387206      7.825592
  C      -2.340052     -7.166165      8.474756
  C      -2.396736     -8.558604      8.432728
  C      -3.437778     -9.211479      7.758774
  C      -3.466025    -10.699762      7.655937
  Cl     -2.720953    -11.247882      6.074814
  C      -4.441242     -8.438018      7.160826
  C      -4.374499     -7.047449      7.192223
  H      -5.121909     -2.568386      0.351995
  H      -4.403893     -0.943566      0.257251
  H      -3.473253     -2.352336     -0.288378
  H      -4.398872     -1.680323      2.553898
  H      -2.490288     -0.313189      1.721996
  H      -2.159003     -1.245064      3.197168
  H      -0.584439     -3.034160      3.302226
  H       1.410633     -4.129205      2.310976
  H       2.324424     -3.903602     -1.303403
  H       2.574110     -4.828757      0.212380
  H       0.699154     -2.061017     -1.396728
  H      -1.288315     -0.962101     -0.407526
  H      -8.840364     -4.904776      5.531877
  H      -8.186802     -6.398794      4.831355
  H      -7.362956     -5.624388      6.212156
  H      -6.844282     -3.628919      4.828207
  H      -7.102499     -3.807116      2.315124
  H      -8.249436     -5.141955      2.566788
  H     -10.542031     -4.664314      3.304447
  H     -12.298421     -2.988958      3.807018
  H     -11.781899      0.672717      3.698546
  H     -12.991981     -0.642988      3.842057
  H      -9.338890      0.135840      3.759809
  H      -7.578421     -1.543392      3.261343
  H      -0.583614     -3.892827      7.845506
  H      -0.189866     -4.058805      6.117236
  H      -0.478583     -5.503534      7.114298
  H      -2.511696     -3.281325      6.543915
  H      -4.213424     -4.474958      7.570047
  H      -2.839411     -4.474286      8.697006
  H      -1.526460     -6.677123      9.014700
  H      -1.622494     -9.150400      8.925959
  H      -4.484790    -11.101942      7.647704
  H      -2.877096    -11.185628      8.440827
  H      -5.273210     -8.934849      6.655636
  H      -5.152950     -6.453062      6.709230
  N      -4.628713     -2.743519      5.066779
  N      -4.079670     -1.389280      5.301926
  H      -3.372627     -1.087764      4.602105
  H      -4.849368     -0.703902      5.298670
  H      -3.639900     -1.349903      6.234631
97
Coordinates from ORCA-job /scratch/magstr/orcajob__5679304-JUwW/orca E -7205.269289993878
  N      -3.496493     -3.538467      2.335649
  C      -3.034840     -4.469670      1.299004
  C      -2.519868     -5.740177      1.944696
  N      -3.444534     -6.162771      3.019400
  C      -4.694242     -6.766694      2.502034
  C      -5.805472     -6.565419      3.520416
  N      -5.765815     -5.187196      4.021464
  Mo     -4.063291     -4.215123      4.105894
  N      -2.633239     -4.928356      5.286796
  C      -1.909005     -6.150797      4.920163
  C      -2.779451     -7.014994      4.027639
  H      -1.654413     -6.739273      5.813430
  H      -0.951894     -5.904083      4.423048
  H      -3.561487     -7.478742      4.641820
  H      -2.196896     -7.819377      3.544900
  H      -6.770195     -6.778798      3.033636
  H      -5.709983     -7.285165      4.353670
  H      -4.956962     -6.237856      1.575875
  H      -4.544351     -7.833928      2.261909
  H      -2.223101     -4.031204      0.698593
  H      -3.858487     -4.696665      0.596647
  H      -1.546403     -5.535312      2.410235
  H      -2.382030     -6.543544      1.199788
  C      -4.185501     -1.999511      0.466372
  C      -3.646343     -2.139780      1.891635
  C      -2.329398     -1.332829      2.110133
  C      -1.088966     -1.936727      1.512949
  C      -0.304684     -2.824458      2.266425
  C       0.809052     -3.446445      1.708071
  C       1.178272     -3.188721      0.380488
  C       2.386616     -3.836606     -0.213148
  Cl      3.890959     -2.865105      0.137300
  C       0.412033     -2.285251     -0.367664
  C      -0.704943     -1.666074      0.191559
  C      -7.910587     -5.432804      5.279333
  C      -7.073453     -4.579829      4.326382
  C      -7.837288     -4.227899      3.020976
  C      -8.932790     -3.226474      3.264134
  C     -10.271040     -3.612441      3.413988
  C     -11.260996     -2.670402      3.694047
  C     -10.939359     -1.314176      3.827391
  C     -11.995220     -0.307182      4.143690
  Cl    -12.099096     -0.005300      5.944413
  C      -9.603009     -0.921006      3.667140
  C      -8.617117     -1.864209      3.391728
  C      -0.800549     -4.468341      6.935409
  C      -2.291264     -4.356902      6.605676
  C      -3.210733     -4.890405      7.746087
  C      -3.310918     -6.387095      7.825185
  C      -2.340820     -7.165787      8.474683
  C      -2.397137     -8.558266      8.432760
  C      -3.437825     -9.211423      7.758582
  C      -3.465990    -10.699750      7.656166
  Cl     -2.723568    -11.248284      6.073962
  C      -4.441264     -8.438222      7.160228
  C      -4.374883     -7.047642      7.191521
  H      -5.119820     -2.566773      0.350728
  H      -4.400460     -0.942492      0.256831
  H      -3.470682     -2.351847     -0.288733
  H      -4.397546     -1.679723      2.553123
  H      -2.487755     -0.313434      1.723862
  H      -2.157181     -1.247181      3.198076
  H      -0.583058     -3.036331      3.301632
  H       1.411794     -4.131106      2.309447
  H       2.325622     -3.902732     -1.304747
  H       2.574903     -4.829370      0.210205
  H       0.700669     -2.059870     -1.396615
  H      -1.286508     -0.961244     -0.406468
  H      -8.840262     -4.904817      5.532525
  H      -8.186489     -6.398880      4.832259
  H      -7.362306     -5.623718      6.212434
  H      -6.844617     -3.628719      4.827954
  H      -7.103485     -3.807085      2.315207
  H      -8.250150     -5.142178      2.566960
  H     -10.542464     -4.665159      3.306551
  H     -12.299006     -2.990175      3.809772
  H     -11.784237      0.671376      3.698787
  H     -12.993358     -0.644871      3.845402
  H      -9.340491      0.135537      3.759229
  H      -7.579832     -1.543380      3.260038
  H      -0.584754     -3.891905      7.845819
  H      -0.190668     -4.057908      6.117666
  H      -0.479625     -5.502613      7.114656
  H      -2.513284     -3.280874      6.543963
  H      -4.214450     -4.474893      7.569710
  H      -2.840442     -4.474252      8.696761
  H      -1.527507     -6.676510      9.014832
  H      -1.622866     -9.149811      8.926246
  H      -4.484695    -11.102127      7.649886
  H      -2.875631    -11.185231      8.440220
  H      -5.272917     -8.935296      6.654758
  H      -5.153353     -6.453515      6.708247
  N      -4.629368     -2.743114      5.066032
  N      -4.080841     -1.388656      5.301352
  H      -3.373462     -1.087278      4.601858
  H      -4.850644     -0.703400      5.297521
  H      -3.641668     -1.349051      6.234328
