70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670651-ToM6/orca E -7244.236947524701
  N      -3.058031     -3.540972      1.980329
  C      -3.053206     -4.156717      0.661078
  C      -2.548582     -5.578624      0.884528
  N      -3.346480     -6.116489      2.011967
  C      -4.353665     -7.060954      1.490834
  C      -5.472921     -7.138085      2.514549
  N      -5.779898     -5.750741      2.818368
  Mo     -4.352782     -4.343813      3.200587
  N      -2.876314     -4.931319      4.364055
  C      -1.811247     -5.801244      3.879376
  C      -2.468992     -6.825930      2.967843
  H      -1.313191     -6.315656      4.708163
  H      -1.061640     -5.207407      3.334636
  H      -3.075296     -7.494736      3.585505
  H      -1.722795     -7.425110      2.434915
  H      -6.340308     -7.649796      2.084440
  H      -5.163665     -7.681966      3.418845
  H      -4.768519     -6.657742      0.561268
  H      -3.906132     -8.040689      1.292477
  H      -2.445258     -3.600882     -0.056752
  H      -4.085548     -4.168270      0.280371
  H      -1.490709     -5.548877      1.156917
  H      -2.658398     -6.197407     -0.009319
  C      -2.066701     -2.624378      2.243187
  C      -0.832695     -2.620448      1.568380
  C       0.152471     -1.707193      1.872296
  C      -0.046292     -0.749240      2.863779
  C      -1.247717     -0.700987      3.530340
  C      -2.272295     -1.611084      3.230247
  C      -3.556973     -1.550723      3.874982
  O      -4.238920     -2.632340      4.003828
  C      -4.173838     -0.353705      4.335772
  F      -5.363574     -0.604678      4.954619
  S      -3.735903      1.211282      4.120912
  C      -7.070255     -5.493593      3.189647
  C      -7.858914     -6.466126      3.834417
  C      -9.140916     -6.192344      4.247264
  C      -9.712876     -4.942588      4.011085
  C      -8.993979     -3.980539      3.343080
  C      -7.684806     -4.230078      2.905005
  C      -6.929821     -3.297353      2.104947
  O      -5.658576     -3.395497      2.093997
  C      -7.484308     -2.283536      1.254873
  F      -8.826704     -2.210740      1.145778
  S      -6.556795     -1.240751      0.391476
  C      -2.599086     -4.251363      5.529889
  C      -1.279421     -3.988031      5.937279
  C      -1.007707     -3.222415      7.048395
  C      -2.044066     -2.697478      7.817546
  C      -3.346538     -2.978180      7.483220
  C      -3.661276     -3.772288      6.367735
  C      -5.015386     -4.181492      6.085149
  O      -5.335986     -4.587677      4.908901
  C      -6.055083     -4.256897      7.064301
  F      -7.248713     -4.582763      6.496908
  S      -6.016474     -4.097251      8.697543
  H      -0.618316     -3.364986      0.819089
  H       1.095505     -1.753117      1.349715
  H       0.739438     -0.057612      3.119598
  H      -1.394800      0.009911      4.327469
  H      -7.427335     -7.423141      4.079707
  H      -9.700868     -6.945603      4.779667
  H     -10.711039     -4.727739      4.357310
  H      -9.434258     -3.011236      3.175226
  H      -0.452071     -4.329548      5.338238
  H       0.016784     -3.004049      7.305478
  H      -1.829146     -2.068722      8.666092
  H      -4.150552     -2.561821      8.066407
  N      -4.497078     -4.739677      1.112677
  H      -4.566109     -4.929060      0.113812
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670651-ToM6/orca E -7244.311044756260
  N      -3.041531     -3.525262      1.972487
  C      -3.029090     -4.144442      0.648412
  C      -2.514958     -5.587383      0.882086
  N      -3.326825     -6.139081      2.010011
  C      -4.337374     -7.097832      1.492247
  C      -5.466193     -7.154483      2.511417
  N      -5.796901     -5.759187      2.810407
  Mo     -4.363323     -4.339892      3.192955
  N      -2.871964     -4.938574      4.357584
  C      -1.802750     -5.809523      3.878305
  C      -2.449344     -6.843544      2.973553
  H      -1.306328     -6.318456      4.713243
  H      -1.050740     -5.216224      3.332791
  H      -3.057398     -7.513150      3.590888
  H      -1.695293     -7.443901      2.448421
  H      -6.330003     -7.676269      2.082744
  H      -5.155573     -7.687357      3.424497
  H      -4.751924     -6.714495      0.559059
  H      -3.883971     -8.080739      1.307963
  H      -2.412444     -3.582914     -0.065663
  H      -4.094900     -4.136264      0.229272
  H      -1.457567     -5.555255      1.170116
  H      -2.610595     -6.206891     -0.016224
  C      -2.045543     -2.609723      2.247064
  C      -0.805207     -2.616163      1.578786
  C       0.186808     -1.705110      1.887602
  C      -0.016760     -0.743169      2.878133
  C      -1.228645     -0.688243      3.536915
  C      -2.258717     -1.593958      3.231436
  C      -3.553271     -1.526774      3.867822
  O      -4.244446     -2.615603      3.996000
  C      -4.174838     -0.327025      4.326023
  F      -5.370235     -0.583069      4.938565
  S      -3.737835      1.242363      4.117965
  C      -7.094711     -5.498528      3.183477
  C      -7.881291     -6.476151      3.827501
  C      -9.167491     -6.206254      4.245529
  C      -9.742909     -4.954081      4.016323
  C      -9.023600     -3.984729      3.349557
  C      -7.712173     -4.228054      2.905277
  C      -6.963572     -3.275406      2.110079
  O      -5.689143     -3.366406      2.086955
  C      -7.531536     -2.250522      1.270538
  F      -8.879180     -2.199174      1.181026
  S      -6.630656     -1.185166      0.403769
  C      -2.596142     -4.254427      5.529888
  C      -1.272020     -3.995364      5.933270
  C      -0.992093     -3.226625      7.045835
  C      -2.026617     -2.695694      7.816977
  C      -3.335808     -2.973687      7.484087
  C      -3.659233     -3.770057      6.369829
  C      -5.024223     -4.173989      6.090956
  O      -5.352130     -4.581658      4.908102
  C      -6.068621     -4.246489      7.072794
  F      -7.264450     -4.566226      6.497936
  S      -6.036488     -4.091196      8.709320
  H      -0.590811     -3.368182      0.829671
  H       1.137044     -1.757335      1.369868
  H       0.773300     -0.051815      3.140445
  H      -1.380065      0.027315      4.333298
  H      -7.445001     -7.436855      4.068089
  H      -9.726778     -6.966340      4.777639
  H     -10.744393     -4.741202      4.367407
  H      -9.466780     -3.011801      3.187969
  H      -0.445741     -4.343252      5.328721
  H       0.038373     -3.011235      7.300329
  H      -1.806919     -2.063217      8.667142
  H      -4.139190     -2.551775      8.069927
  N      -4.521282     -4.731546      1.069819
  H      -4.675538     -4.987583      0.070013
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670651-ToM6/orca E -7244.364248363738
  N      -3.023076     -3.511205      1.962699
  C      -3.004096     -4.136128      0.641351
  C      -2.482342     -5.595410      0.885090
  N      -3.306156     -6.159882      2.008750
  C      -4.319164     -7.130130      1.495755
  C      -5.459884     -7.166509      2.507171
  N      -5.817246     -5.767513      2.799727
  Mo     -4.375885     -4.334589      3.184618
  N      -2.866144     -4.946616      4.351015
  C      -1.793432     -5.816625      3.877574
  C      -2.429639     -6.858489      2.979355
  H      -1.298753     -6.319579      4.718902
  H      -1.038539     -5.224636      3.331478
  H      -3.040411     -7.528828      3.595319
  H      -1.668037     -7.460020      2.462102
  H      -6.319335     -7.698681      2.079101
  H      -5.149379     -7.687434      3.429396
  H      -4.730483     -6.766301      0.556864
  H      -3.860086     -8.115534      1.327748
  H      -2.381150     -3.568739     -0.068481
  H      -4.102894     -4.104733      0.177425
  H      -1.427566     -5.560990      1.190490
  H      -2.562847     -6.214752     -0.017339
  C      -2.022570     -2.599478      2.248920
  C      -0.775984     -2.620060      1.588637
  C       0.223692     -1.712578      1.902129
  C       0.015362     -0.745614      2.890125
  C      -1.206747     -0.681440      3.539550
  C      -2.243332     -1.580576      3.229437
  C      -3.545639     -1.501897      3.858482
  O      -4.249495     -2.594284      3.988914
  C      -4.166251     -0.298063      4.313527
  F      -5.366968     -0.553627      4.922729
  S      -3.722932      1.273188      4.110257
  C      -7.120532     -5.505518      3.172886
  C      -7.901660     -6.491768      3.812560
  C      -9.191950     -6.230702      4.237391
  C      -9.772931     -4.976958      4.020629
  C      -9.055426     -3.996941      3.358745
  C      -7.742027     -4.228785      2.906089
  C      -7.003973     -3.250096      2.120609
  O      -5.728095     -3.327798      2.079504
  C      -7.589898     -2.211345      1.297120
  F      -8.943078     -2.188674      1.230823
  S      -6.724381     -1.116696      0.431799
  C      -2.594773     -4.257162      5.529645
  C      -1.267528     -4.001302      5.930177
  C      -0.981142     -3.228344      7.043708
  C      -2.014846     -2.691704      7.814405
  C      -3.329457     -2.968202      7.480887
  C      -3.658941     -3.767161      6.368870
  C      -5.033878     -4.163339      6.095057
  O      -5.371924     -4.572819      4.907567
  C      -6.079516     -4.229174      7.081128
  F      -7.280018     -4.540657      6.502418
  S      -6.046972     -4.074462      8.719899
  H      -0.562975     -3.380622      0.841824
  H       1.180893     -1.773156      1.390644
  H       0.809725     -0.055692      3.159034
  H      -1.362248      0.039983      4.333797
  H      -7.457906     -7.455189      4.044170
  H      -9.747984     -7.000628      4.766247
  H     -10.777182     -4.769068      4.377831
  H      -9.503356     -3.021378      3.208054
  H      -0.442279     -4.355578      5.321717
  H       0.054277     -3.015483      7.296412
  H      -1.792677     -2.054988      8.665498
  H      -4.133670     -2.541279      8.067556
  N      -4.542399     -4.719273      1.015301
  H      -4.765408     -5.022592      0.033425
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670651-ToM6/orca E -7244.402568032773
  N      -3.005646     -3.500695      1.953001
  C      -2.981370     -4.132836      0.641003
  C      -2.455014     -5.601970      0.892492
  N      -3.287193     -6.176145      2.008056
  C      -4.302409     -7.152880      1.502023
  C      -5.454956     -7.170806      2.504056
  N      -5.836078     -5.772464      2.788584
  Mo     -4.388133     -4.327625      3.176209
  N      -2.860650     -4.951284      4.344288
  C      -1.785059     -5.818713      3.876459
  C      -2.412509     -6.867746      2.984649
  H      -1.291647     -6.314988      4.723798
  H      -1.027375     -5.228977      3.329559
  H      -3.026029     -7.537926      3.599538
  H      -1.644938     -7.470715      2.474712
  H      -6.309969     -7.712291      2.076194
  H      -5.146628     -7.680908      3.434630
  H      -4.707607     -6.805414      0.555357
  H      -3.840575     -8.140954      1.351147
  H      -2.355117     -3.561739     -0.066634
  H      -4.111151     -4.072020      0.130436
  H      -1.403811     -5.565929      1.213676
  H      -2.521843     -6.220380     -0.013233
  C      -2.001256     -2.595304      2.249842
  C      -0.748964     -2.630866      1.598961
  C       0.257040     -1.727857      1.916750
  C       0.044323     -0.755811      2.900575
  C      -1.185899     -0.681357      3.539576
  C      -2.228716     -1.573090      3.225537
  C      -3.535956     -1.481511      3.848089
  O      -4.253154     -2.572388      3.982712
  C      -4.151293     -0.273077      4.300085
  F      -5.355967     -0.523308      4.908362
  S      -3.697088      1.297368      4.099989
  C      -7.141664     -5.512322      3.160340
  C      -7.916039     -6.508803      3.793442
  C      -9.208948     -6.259497      4.224997
  C      -9.796231     -5.005287      4.023556
  C      -9.082585     -4.014040      3.369400
  C      -7.767929     -4.231546      2.907873
  C      -7.042382     -3.226734      2.135981
  O      -5.767427     -3.286643      2.074679
  C      -7.647693     -2.174309      1.330911
  F      -9.005046     -2.180962      1.284551
  S      -6.818068     -1.050539      0.472882
  C      -2.595260     -4.257427      5.527625
  C      -1.266518     -4.003786      5.926795
  C      -0.975845     -3.227672      7.040765
  C      -2.009033     -2.686628      7.809649
  C      -3.326677     -2.961951      7.474196
  C      -3.659814     -3.762905      6.364536
  C      -5.041896     -4.150795      6.095179
  O      -5.389794     -4.560662      4.906126
  C      -6.087709     -4.210980      7.084114
  F      -7.292028     -4.513655      6.501998
  S      -6.054489     -4.058390      8.724042
  H      -0.537620     -3.399447      0.856291
  H       1.220059     -1.797271      1.412526
  H       0.841992     -0.068169      3.175449
  H      -1.344768      0.046385      4.329930
  H      -7.464122     -7.473434      4.013916
  H      -9.759969     -7.040077      4.748368
  H     -10.802074     -4.804077      4.386958
  H      -9.536234     -3.037403      3.232197
  H      -0.442274     -4.363132      5.316190
  H       0.062872     -3.017253      7.292442
  H      -1.786363     -2.046772      8.661378
  H      -4.131853     -2.531398      8.060483
  N      -4.561527     -4.702586      0.957972
  H      -4.845953     -5.049527      0.004027
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670651-ToM6/orca E -7244.431097587173
  N      -2.990382     -3.494314      1.943727
  C      -2.961849     -4.135079      0.646087
  C      -2.433793     -5.607994      0.901792
  N      -3.270598     -6.188777      2.007115
  C      -4.288375     -7.167936      1.510185
  C      -5.451185     -7.169075      2.502562
  N      -5.851879     -5.774038      2.777606
  Mo     -4.399217     -4.319544      3.167527
  N      -2.856030     -4.951671      4.337306
  C      -1.777728     -5.815515      3.874409
  C      -2.398111     -6.872033      2.989241
  H      -1.284769     -6.304456      4.727169
  H      -1.017601     -5.228806      3.326205
  H      -3.013877     -7.540923      3.604253
  H      -1.626211     -7.476936      2.485970
  H      -6.301674     -7.719296      2.074950
  H      -5.146525     -7.669646      3.440687
  H      -4.685313     -6.834897      0.554648
  H      -3.827221     -8.159431      1.377094
  H      -2.335650     -3.562969     -0.062893
  H      -4.121372     -4.037807      0.089686
  H      -1.386187     -5.570604      1.235622
  H      -2.489416     -6.224915     -0.006646
  C      -1.982333     -2.596586      2.250075
  C      -0.724558     -2.646936      1.609713
  C       0.286374     -1.748841      1.931499
  C       0.069879     -0.771685      2.910128
  C      -1.166571     -0.686512      3.538206
  C      -2.215203     -1.570720      3.220399
  C      -3.525368     -1.466488      3.837048
  O      -4.255453     -2.552091      3.976612
  C      -4.132831     -0.252917      4.286801
  F      -5.340152     -0.494724      4.895627
  S      -3.665477      1.314955      4.089464
  C      -7.157725     -5.518714      3.147220
  C      -7.925738     -6.526090      3.772571
  C      -9.219949     -6.289791      4.210045
  C      -9.813580     -5.035640      4.025216
  C      -9.104913     -4.033586      3.380656
  C      -7.789438     -4.235737      2.910537
  C      -7.076777     -3.206746      2.154877
  O      -5.804086     -3.246101      2.073587
  C      -7.701906     -2.141725      1.368958
  F      -9.061916     -2.175941      1.336817
  S      -6.905286     -0.990683      0.523187
  C      -2.597018     -4.254826      5.523910
  C      -1.267870     -4.001990      5.923254
  C      -0.975082     -3.223931      7.037420
  C      -2.008242     -2.680070      7.804036
  C      -3.326942     -2.954843      7.465908
  C      -3.661455     -3.757271      6.358006
  C      -5.047793     -4.137799      6.091621
  O      -5.403797     -4.546233      4.902898
  C      -6.093385     -4.194781      7.082687
  F      -7.300649     -4.488686      6.498102
  S      -6.059239     -4.046411      8.722925
  H      -0.514692     -3.422872      0.872443
  H       1.254213     -1.827127      1.435115
  H       0.870079     -0.086888      3.190314
  H      -1.328124      0.047759      4.323413
  H      -7.466096     -7.490924      3.981155
  H      -9.765224     -7.080914      4.726452
  H     -10.820103     -4.841784      4.394469
  H      -9.564587     -3.057026      3.258184
  H      -0.444168     -4.364511      5.311861
  H       0.065568     -3.015442      7.288704
  H      -1.786628     -2.038204      8.656329
  H      -4.133260     -2.522382      8.051297
  N      -4.577875     -4.680270      0.899672
  H      -4.913206     -5.064914     -0.021479
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670651-ToM6/orca E -7244.453712498451
  N      -2.977718     -3.491943      1.935145
  C      -2.945885     -4.143139      0.654280
  C      -2.418282     -5.614208      0.910894
  N      -3.256697     -6.198303      2.005731
  C      -4.277673     -7.176226      1.518712
  C      -5.448463     -7.163347      2.502245
  N      -5.864049     -5.772904      2.767479
  Mo     -4.408463     -4.311313      3.158955
  N      -2.852255     -4.948027      4.330915
  C      -1.771265     -5.807859      3.871903
  C      -2.386389     -6.872185      2.993515
  H      -1.277843     -6.289304      4.729229
  H      -1.009226     -5.224634      3.321866
  H      -3.003678     -7.538694      3.610166
  H      -1.611689     -7.479532      2.496131
  H      -6.294455     -7.721581      2.074701
  H      -5.148199     -7.656501      3.446612
  H      -4.664728     -6.855088      0.554084
  H      -3.820461     -8.171919      1.402707
  H      -2.323493     -3.572916     -0.060554
  H      -4.134767     -4.003825      0.054677
  H      -1.373572     -5.575525      1.253481
  H      -2.465544     -6.229501      0.000275
  C      -1.966181     -2.601864      2.249739
  C      -0.703269     -2.666105      1.620187
  C       0.311528     -1.772939      1.945544
  C       0.092166     -0.790729      2.918682
  C      -1.149024     -0.694988      3.536195
  C      -2.202942     -1.572068      3.214623
  C      -3.514749     -1.456482      3.826141
  O      -4.256520     -2.534791      3.970576
  C      -4.113196     -0.237470      4.274838
  F      -5.322056     -0.469719      4.884990
  S      -3.632405      1.326999      4.080331
  C      -7.169207     -5.524466      3.134896
  C      -7.932234     -6.542474      3.752044
  C      -9.226832     -6.318858      4.194357
  C      -9.826321     -5.064787      4.026148
  C      -9.122774     -4.052986      3.391963
  C      -7.806734     -4.240542      2.914076
  C      -7.106216     -3.190676      2.175605
  O      -5.836232     -3.208823      2.076445
  C      -7.750493     -2.114689      1.408269
  F      -9.111847     -2.173359      1.384219
  S      -6.982011     -0.938868      0.578094
  C      -2.599288     -4.249558      5.519608
  C      -1.270359     -3.995937      5.920271
  C      -0.977361     -3.216799      7.034543
  C      -2.011124     -2.671644      7.798998
  C      -3.329577     -2.946831      7.458027
  C      -3.663543     -3.750547      6.351112
  C      -5.051696     -4.125897      6.085778
  O      -5.413160     -4.531354      4.897969
  C      -6.097386     -4.183064      7.078324
  F      -7.306386     -4.469263      6.491572
  S      -6.062736     -4.041357      8.718465
  H      -0.494701     -3.448647      0.888843
  H       1.283265     -1.859755      1.456905
  H       0.894422     -0.109091      3.203424
  H      -1.312589      0.045634      4.315728
  H      -7.466094     -7.507067      3.949057
  H      -9.766518     -7.119705      4.703082
  H     -10.832900     -4.878118      4.400667
  H      -9.588047     -3.077115      3.284181
  H      -0.446526     -4.359667      5.308968
  H       0.064197     -3.009325      7.285854
  H      -1.791609     -2.028537      8.651766
  H      -4.137231     -2.514099      8.042389
  N      -4.590112     -4.653789      0.842090
  H      -4.964140     -5.071615     -0.046487
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670651-ToM6/orca E -7244.473013395507
  N      -2.967897     -3.492582      1.927448
  C      -2.933763     -4.155838      0.663048
  C      -2.407587     -5.620749      0.918537
  N      -3.245556     -6.205538      2.004262
  C      -4.270087     -7.179918      1.526868
  C      -5.446468     -7.155809      2.502840
  N      -5.872654     -5.769922      2.758652
  Mo     -4.415682     -4.303549      3.150904
  N      -2.849309     -4.941215      4.325888
  C      -1.765759     -5.797141      3.869617
  C      -2.377248     -6.869397      2.998170
  H      -1.271088     -6.271398      4.730576
  H      -1.002386     -5.217558      3.317262
  H      -2.995348     -7.532638      3.617870
  H      -1.600930     -7.479571      2.505951
  H      -6.288100     -7.721310      2.075180
  H      -5.150657     -7.643648      3.452057
  H      -4.646478     -6.868452      0.553713
  H      -3.819129     -8.180311      1.426424
  H      -2.318605     -3.590045     -0.061698
  H      -4.151899     -3.970049      0.023247
  H      -1.364794     -5.580646      1.266267
  H      -2.448869     -6.234701      0.006288
  C      -1.953102     -2.609420      2.248889
  C      -0.685753     -2.686202      1.629388
  C       0.332306     -1.797823      1.957776
  C       0.111327     -0.810915      2.925878
  C      -1.133399     -0.705211      3.534006
  C      -2.192083     -1.575695      3.208744
  C      -3.504755     -1.450436      3.816088
  O      -4.256648     -2.520850      3.964786
  C      -4.094090     -0.226076      4.264979
  F      -5.303639     -0.449168      4.876799
  S      -3.600872      1.334849      4.073527
  C      -7.176968     -5.529327      3.124213
  C      -7.936462     -6.557015      3.733274
  C      -9.230961     -6.344815      4.179334
  C      -9.835612     -5.090729      4.026748
  C      -9.136756     -4.070482      3.402740
  C      -7.820304     -4.245266      2.918211
  C      -7.130418     -3.178277      2.196433
  O      -5.863047     -3.176415      2.082733
  C      -7.791885     -2.093119      1.446136
  F      -9.153566     -2.172473      1.424544
  S      -7.045639     -0.895295      0.633353
  C      -2.601583     -4.242297      5.515765
  C      -1.273218     -3.986548      5.918391
  C      -0.981518     -3.206868      7.032803
  C      -2.016503     -2.661762      7.795476
  C      -3.333984     -2.938414      7.451864
  C      -3.665867     -3.743305      6.345231
  C      -5.053941     -4.116155      6.079056
  O      -5.418076     -4.517532      4.891832
  C      -6.100190     -4.176869      7.072493
  F      -7.309771     -4.457002      6.483562
  S      -6.065346     -4.043729      8.712406
  H      -0.478606     -3.474424      0.903661
  H       1.307044     -1.892513      1.476072
  H       0.915495     -0.132623      3.214368
  H      -1.298218      0.041145      4.308098
  H      -7.465268     -7.521294      3.919754
  H      -9.765702     -7.154208      4.680364
  H     -10.841913     -4.910659      4.405857
  H      -9.606776     -3.095507      3.308618
  H      -0.448604     -4.349791      5.307604
  H       0.060247     -2.999336      7.284430
  H      -1.799650     -2.017853      8.648628
  H      -4.143227     -2.506812      8.035296
  N      -4.597852     -4.624173      0.786155
  H      -4.997903     -5.071623     -0.073492
