80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8106.163309653490
  N      -3.594161     -3.548018      2.184704
  C      -2.662025     -4.037044      1.192712
  C      -2.225917     -5.416228      1.688635
  N      -3.312822     -5.963942      2.527458
  C      -4.440036     -6.412753      1.660472
  C      -5.738378     -6.458520      2.471561
  N      -5.718934     -5.276486      3.303440
  Mo     -4.118449     -4.342829      3.851789
  N      -3.342927     -5.655610      5.001446
  C      -2.297167     -6.590247      4.637344
  C      -2.795141     -7.125182      3.296600
  H      -2.203913     -7.398355      5.368517
  H      -1.324639     -6.087850      4.540148
  H      -3.612198     -7.828083      3.482088
  H      -2.007084     -7.637368      2.738772
  H      -6.597818     -6.463364      1.793075
  H      -5.798454     -7.355853      3.105493
  H      -4.566855     -5.706097      0.834866
  H      -4.207685     -7.394392      1.238493
  H      -1.790657     -3.383203      1.083774
  H      -3.158860     -4.081154      0.213602
  H      -1.329119     -5.325182      2.309416
  H      -2.013533     -6.087030      0.850295
  C      -4.036891     -2.235779      2.125898
  C      -3.180080     -1.135310      1.922808
  C      -3.659737      0.154722      2.025339
  C      -4.976190      0.373640      2.406800
  F      -5.403197      1.632676      2.577898
  C      -5.863246     -0.688432      2.579942
  C      -7.229888     -0.546206      3.130148
  O      -8.095012     -1.375228      2.969417
  C      -7.439375      0.653812      4.057075
  O      -8.372134      1.413854      3.946957
  C      -6.372017      0.792328      5.098019
  O      -5.387425      0.073740      5.198621
  Cl     -6.555853      2.215527      6.057960
  C      -5.399515     -1.984170      2.340625
  C      -6.843474     -4.786211      3.920868
  C      -8.144555     -5.302275      3.980133
  C      -9.092820     -4.643213      4.744772
  C      -8.775990     -3.499940      5.464375
  F      -9.711207     -2.936047      6.245032
  C      -7.488612     -2.949821      5.428658
  C      -7.053243     -1.718404      6.125337
  O      -7.739820     -0.687287      6.152091
  C      -5.663150     -1.733355      6.634603
  O      -4.836879     -2.631775      6.386493
  C      -5.257461     -0.588262      7.486296
  O      -5.911330      0.234816      8.047798
  Cl     -3.516686     -0.571574      7.660303
  C      -6.576114     -3.606739      4.627909
  C      -3.708417     -5.507241      6.329621
  C      -2.755795     -5.332469      7.352518
  C      -3.155560     -5.099188      8.651805
  C      -4.507463     -5.025275      8.952298
  F      -4.882106     -4.756363     10.212315
  C      -5.478530     -5.253127      7.976737
  C      -6.923791     -5.171253      8.231759
  O      -7.764802     -5.406328      7.394736
  C      -7.340028     -4.630268      9.603395
  O      -7.770802     -5.261992     10.520675
  C      -7.194082     -3.106140      9.586917
  O      -6.324479     -2.527383      8.995150
  Cl     -8.460654     -2.292020     10.417106
  C      -5.061147     -5.525560      6.670547
  H      -2.138295     -1.286271      1.681588
  H      -3.017023      1.004268      1.856849
  H      -6.141752     -2.775946      2.286915
  H      -8.419868     -6.202280      3.454632
  H     -10.100665     -5.020772      4.811971
  H      -5.566861     -3.160153      4.510997
  H      -1.700757     -5.378852      7.125628
  H      -2.434725     -4.951674      9.440350
  H      -5.828895     -5.800037      5.955779
  N      -4.779683     -2.751554      5.103792
  H      -5.547284     -3.024535      5.715863
  H      -5.114373     -1.947208      4.575237
  H      -4.044448     -2.399588      5.715275
  N      -2.301776     -3.381436      4.410647
  N      -1.090661     -2.740507      4.783220
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8106.309000714829
  N      -3.589407     -3.555632      2.171010
  C      -2.655524     -4.047667      1.181575
  C      -2.220867     -5.427353      1.676966
  N      -3.308414     -5.978478      2.516077
  C      -4.437363     -6.428014      1.647970
  C      -5.736675     -6.475992      2.458682
  N      -5.723439     -5.294070      3.293328
  Mo     -4.114833     -4.357198      3.843959
  N      -3.336254     -5.675735      4.998870
  C      -2.290256     -6.606983      4.628001
  C      -2.789015     -7.140930      3.285913
  H      -2.194944     -7.417015      5.358454
  H      -1.317271     -6.102900      4.529637
  H      -3.605536     -7.845459      3.471299
  H      -1.999975     -7.651860      2.725119
  H      -6.596309     -6.481596      1.778238
  H      -5.795108     -7.376024      3.091030
  H      -4.564017     -5.719812      0.823099
  H      -4.203363     -7.410397      1.224131
  H      -1.781744     -3.394238      1.073882
  H      -3.151413     -4.091767      0.200777
  H      -1.324510     -5.336649      2.299178
  H      -2.007424     -6.098590      0.837358
  C      -4.031039     -2.242338      2.111934
  C      -3.168399     -1.142467      1.909441
  C      -3.634123      0.153643      2.005653
  C      -4.947620      0.385454      2.381453
  F      -5.363101      1.651799      2.545745
  C      -5.845800     -0.666828      2.559444
  C      -7.211102     -0.485911      3.107825
  O      -8.093351     -1.303419      2.952906
  C      -7.420923      0.743186      4.012137
  O      -8.353213      1.497178      3.850284
  C      -6.386939      0.947074      5.090572
  O      -5.389851      0.259695      5.277907
  Cl     -6.638567      2.420125      5.964463
  C      -5.395786     -1.977534      2.324713
  C      -6.852740     -4.807177      3.910819
  C      -8.153835     -5.326882      3.968601
  C      -9.108093     -4.669421      4.735862
  C      -8.798356     -3.526034      5.462158
  F      -9.741207     -2.971635      6.244759
  C      -7.512030     -2.969363      5.432732
  C      -7.088954     -1.727291      6.152993
  O      -7.799133     -0.708750      6.170423
  C      -5.701648     -1.701161      6.693861
  O      -4.834092     -2.625737      6.448121
  C      -5.318450     -0.553687      7.535679
  O      -5.990187      0.264427      8.087206
  Cl     -3.568894     -0.519204      7.729230
  C      -6.594917     -3.629700      4.619810
  C      -3.701044     -5.528828      6.328257
  C      -2.742677     -5.350888      7.348693
  C      -3.132494     -5.117380      8.652456
  C      -4.482221     -5.046213      8.962156
  F      -4.845510     -4.776680     10.227825
  C      -5.462105     -5.276502      7.993624
  C      -6.906775     -5.194587      8.265109
  O      -7.759496     -5.433220      7.434948
  C      -7.322293     -4.651734      9.640417
  O      -7.749582     -5.293337     10.558230
  C      -7.187352     -3.121528      9.638886
  O      -6.319446     -2.529241      9.053000
  Cl     -8.461604     -2.323330     10.484307
  C      -5.053965     -5.550207      6.679693
  H      -2.125448     -1.302414      1.669901
  H      -2.980933      0.997926      1.834857
  H      -6.145723     -2.762701      2.272691
  H      -8.427312     -6.229171      3.440046
  H     -10.116922     -5.052167      4.800492
  H      -5.577161     -3.177403      4.501314
  H      -1.687076     -5.395011      7.113951
  H      -2.404254     -4.967544      9.437211
  H      -5.826448     -5.825959      5.969256
  N      -4.767863     -2.754401      5.109060
  H      -5.563318     -3.038304      5.745904
  H      -5.104840     -1.940652      4.577805
  H      -4.008954     -2.386444      5.742666
  N      -2.299610     -3.398196      4.401350
  N      -1.144960     -2.788424      4.755810
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8106.427561658634
  N      -3.580846     -3.556089      2.150141
  C      -2.644670     -4.055432      1.165976
  C      -2.214045     -5.435339      1.665637
  N      -3.304122     -5.986238      2.505182
  C      -4.434402     -6.436591      1.635435
  C      -5.736045     -6.482582      2.443778
  N      -5.728735     -5.298993      3.278568
  Mo     -4.110560     -4.360363      3.831966
  N      -3.332036     -5.683688      4.997237
  C      -2.286818     -6.613698      4.622244
  C      -2.785778     -7.148775      3.279375
  H      -2.191413     -7.424198      5.353781
  H      -1.312474     -6.109862      4.522427
  H      -3.603045     -7.853185      3.465296
  H      -1.995963     -7.660835      2.717668
  H      -6.594643     -6.489051      1.759929
  H      -5.795326     -7.383835      3.076328
  H      -4.558293     -5.728412      0.809580
  H      -4.199834     -7.420990      1.212331
  H      -1.767324     -3.404233      1.058762
  H      -3.138321     -4.101629      0.183014
  H      -1.318812     -5.344897      2.290229
  H      -1.999567     -6.109482      0.826841
  C      -4.022606     -2.243142      2.091953
  C      -3.155499     -1.144442      1.891885
  C      -3.617963      0.154975      1.992643
  C      -4.932189      0.387113      2.371110
  F      -5.344928      1.656214      2.541890
  C      -5.834821     -0.664469      2.545274
  C      -7.200275     -0.486024      3.098506
  O      -8.087036     -1.301845      2.936553
  C      -7.411371      0.729961      4.023498
  O      -8.347090      1.483867      3.872238
  C      -6.373442      0.916618      5.109454
  O      -5.378456      0.225195      5.279813
  Cl     -6.625274      2.373144      6.019605
  C      -5.387983     -1.976580      2.304506
  C      -6.862491     -4.810989      3.893781
  C      -8.164967     -5.330894      3.949477
  C      -9.123424     -4.669692      4.716703
  C      -8.817720     -3.524818      5.446876
  F      -9.767790     -2.975570      6.228449
  C      -7.530840     -2.965384      5.423638
  C      -7.115986     -1.711245      6.163999
  O      -7.843869     -0.703516      6.167965
  C      -5.734548     -1.649929      6.740367
  O      -4.833703     -2.599141      6.503042
  C      -5.368927     -0.502617      7.575748
  O      -6.056472      0.314520      8.114635
  Cl     -3.610304     -0.457997      7.798035
  C      -6.611886     -3.633479      4.602131
  C      -3.697816     -5.534240      6.326527
  C      -2.735076     -5.352193      7.345344
  C      -3.116862     -5.114605      8.652185
  C      -4.465163     -5.043160      8.967963
  F      -4.819482     -4.769195     10.237622
  C      -5.452010     -5.276520      8.005327
  C      -6.895867     -5.191076      8.289880
  O      -7.758775     -5.433392      7.465826
  C      -7.314285     -4.642982      9.665933
  O      -7.741672     -5.292829     10.582961
  C      -7.188953     -3.107623      9.679091
  O      -6.320674     -2.503731      9.102381
  Cl     -8.473126     -2.323939     10.535184
  C      -5.051192     -5.555486      6.685918
  H      -2.110904     -1.308098      1.653114
  H      -2.961102      1.000022      1.825197
  H      -6.138458     -2.761771      2.252197
  H      -8.438916     -6.235836      3.420162
  H     -10.134325     -5.054067      4.778921
  H      -5.587312     -3.178971      4.482828
  H      -1.678785     -5.396379      7.104501
  H      -2.382684     -4.961723      9.433969
  H      -5.827406     -5.832782      5.978845
  N      -4.755633     -2.741094      5.106379
  H      -5.576419     -3.030671      5.765818
  H      -5.091958     -1.920620      4.572342
  H      -3.977497     -2.357808      5.761210
  N      -2.294687     -3.405220      4.388394
  N      -1.211428     -2.836298      4.719678
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8106.521180473127
  N      -3.571657     -3.559427      2.137901
  C      -2.634678     -4.064567      1.156903
  C      -2.209559     -5.446561      1.655142
  N      -3.301383     -5.998809      2.494389
  C      -4.434838     -6.445848      1.623659
  C      -5.737331     -6.491002      2.431804
  N      -5.734044     -5.308669      3.270486
  Mo     -4.104139     -4.371789      3.826807
  N      -3.325392     -5.704388      4.997443
  C      -2.282325     -6.632857      4.612950
  C      -2.783983     -7.164072      3.268419
  H      -2.186295     -7.446399      5.342516
  H      -1.306300     -6.130093      4.511672
  H      -3.602395     -7.868063      3.453760
  H      -1.994889     -7.676122      2.702944
  H      -6.595883     -6.495387      1.745954
  H      -5.797182     -7.395547      3.061469
  H      -4.556431     -5.734801      0.799434
  H      -4.201591     -7.430982      1.197676
  H      -1.753122     -3.416494      1.051178
  H      -3.127111     -4.109319      0.172242
  H      -1.314669     -5.359725      2.281429
  H      -1.995790     -6.120939      0.814746
  C      -4.010840     -2.244396      2.081400
  C      -3.136548     -1.148736      1.885073
  C      -3.589110      0.156358      1.982837
  C      -4.904342      0.398640      2.352278
  F      -5.308747      1.673624      2.515621
  C      -5.817913     -0.644819      2.524896
  C      -7.190082     -0.443595      3.063465
  O      -8.082542     -1.253923      2.891616
  C      -7.430550      0.790741      3.967713
  O      -8.367447      1.530717      3.759378
  C      -6.444255      1.031891      5.098569
  O      -5.448052      0.368378      5.349288
  Cl     -6.770607      2.520253      5.940466
  C      -5.377851     -1.964880      2.289533
  C      -6.871495     -4.821263      3.886500
  C      -8.175734     -5.340485      3.940506
  C      -9.135073     -4.676991      4.711340
  C      -8.829185     -3.533984      5.448081
  F      -9.783205     -2.990692      6.232527
  C      -7.540709     -2.975214      5.429129
  C      -7.126437     -1.716295      6.189492
  O      -7.864871     -0.715536      6.183967
  C      -5.752795     -1.627068      6.795022
  O      -4.827683     -2.590033      6.571303
  C      -5.398135     -0.482347      7.619504
  O      -6.096380      0.334911      8.146927
  Cl     -3.630268     -0.431268      7.866692
  C      -6.625415     -3.646863      4.597280
  C      -3.690400     -5.556113      6.327752
  C      -2.722099     -5.374121      7.343875
  C      -3.094624     -5.135606      8.654335
  C      -4.441538     -5.062794      8.976685
  F      -4.786480     -4.787307     10.250615
  C      -5.435540     -5.295129      8.019998
  C      -6.877584     -5.204334      8.317695
  O      -7.750529     -5.446796      7.500694
  C      -7.298143     -4.653678      9.694930
  O      -7.726143     -5.312800     10.608175
  C      -7.180530     -3.114327      9.726557
  O      -6.311711     -2.499419      9.161511
  Cl     -8.473444     -2.346010     10.595391
  C      -5.043293     -5.576344      6.695619
  H      -2.090684     -1.320550      1.649813
  H      -2.923530      0.997363      1.816918
  H      -6.133370     -2.745500      2.234461
  H      -8.452410     -6.245695      3.408262
  H     -10.148284     -5.061239      4.772268
  H      -5.594410     -3.191418      4.476713
  H      -1.665662     -5.418963      7.095755
  H      -2.354194     -4.982796      9.432918
  H      -5.823877     -5.851753      5.991344
  N      -4.738057     -2.741625      5.115722
  H      -5.579158     -3.036780      5.795765
  H      -5.073203     -1.914312      4.584454
  H      -3.945205     -2.346905      5.789269
  N      -2.282756     -3.423505      4.382461
  N      -1.269276     -2.897663      4.689918
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8106.591464919324
  N      -3.567410     -3.558975      2.114109
  C      -2.627353     -4.071227      1.139376
  C      -2.204731     -5.452308      1.642831
  N      -3.297523     -6.005951      2.483015
  C      -4.431936     -6.456372      1.612349
  C      -5.735620     -6.501003      2.419575
  N      -5.741831     -5.316605      3.257273
  Mo     -4.102813     -4.374354      3.814351
  N      -3.320916     -5.709111      4.997125
  C      -2.276559     -6.633943      4.606766
  C      -2.778170     -7.168658      3.262537
  H      -2.177691     -7.447384      5.337577
  H      -1.300242     -6.129757      4.502629
  H      -3.595730     -7.873919      3.449569
  H      -1.987821     -7.680654      2.696014
  H      -6.593266     -6.508828      1.730676
  H      -5.793916     -7.406688      3.049667
  H      -4.552276     -5.745967      0.786877
  H      -4.196915     -7.443249      1.187519
  H      -1.742970     -3.424636      1.033364
  H      -3.117145     -4.119913      0.152546
  H      -1.311172     -5.364088      2.271600
  H      -1.988691     -6.129957      0.804046
  C      -4.008858     -2.244469      2.056831
  C      -3.131890     -1.149381      1.860400
  C      -3.579361      0.158255      1.963423
  C      -4.892172      0.398897      2.341892
  F      -5.293871      1.675144      2.517388
  C      -5.807527     -0.643894      2.515051
  C      -7.170232     -0.439540      3.073844
  O      -8.073497     -1.241105      2.909883
  C      -7.384809      0.783618      4.001909
  O      -8.323334      1.529450      3.820506
  C      -6.368995      1.003386      5.119367
  O      -5.371695      0.332171      5.332343
  Cl     -6.671712      2.481009      6.000000
  C      -5.374878     -1.964964      2.269212
  C      -6.887124     -4.832259      3.869788
  C      -8.190938     -5.356149      3.922469
  C      -9.154512     -4.691340      4.692210
  C      -8.854190     -3.546150      5.430727
  F      -9.815885     -3.010213      6.213995
  C      -7.566532     -2.982413      5.415522
  C      -7.163909     -1.713804      6.193452
  O      -7.923149     -0.729015      6.171580
  C      -5.801263     -1.584914      6.834636
  O      -4.846450     -2.553844      6.635548
  C      -5.473268     -0.433917      7.645866
  O      -6.191593      0.380442      8.153249
  Cl     -3.697154     -0.357895      7.927847
  C      -6.652248     -3.657004      4.578218
  C      -3.686804     -5.558227      6.328385
  C      -2.714417     -5.368643      7.341530
  C      -3.079331     -5.125207      8.654214
  C      -4.425507     -5.054650      8.981619
  F      -4.763290     -4.773946     10.258111
  C      -5.424740     -5.293262      8.031181
  C      -6.865236     -5.200883      8.340347
  O      -7.746092     -5.450134      7.531401
  C      -7.293216     -4.644683      9.715786
  O      -7.720597     -5.312551     10.625104
  C      -7.190919     -3.101326      9.763119
  O      -6.323261     -2.473203      9.211784
  Cl     -8.497997     -2.353261     10.641421
  C      -5.039026     -5.580593      6.704004
  H      -2.085238     -1.324997      1.623427
  H      -2.910917      0.999702      1.799072
  H      -6.130921     -2.746115      2.219787
  H      -8.465947     -6.265088      3.391073
  H     -10.168423     -5.079423      4.752225
  H      -5.616334     -3.197335      4.455638
  H      -1.657604     -5.411332      7.086854
  H      -2.333884     -4.966666      9.429426
  H      -5.822365     -5.859319      6.002763
  N      -4.735457     -2.726486      5.111490
  H      -5.595713     -3.025682      5.812457
  H      -5.071168     -1.897576      4.578429
  H      -3.935280     -2.311199      5.805307
  N      -2.275591     -3.423757      4.367862
  N      -1.304378     -2.921570      4.658830
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8106.647801143790
  N      -3.554687     -3.559886      2.101516
  C      -2.615297     -4.081012      1.130353
  C      -2.202698     -5.465786      1.631089
  N      -3.298449     -6.018152      2.470525
  C      -4.438159     -6.460337      1.599873
  C      -5.742065     -6.499644      2.407893
  N      -5.749346     -5.317394      3.250360
  Mo     -4.094164     -4.383547      3.809655
  N      -3.316147     -5.730199      4.997574
  C      -2.276919     -6.656035      4.594907
  C      -2.783269     -7.184795      3.249485
  H      -2.179052     -7.473386      5.322811
  H      -1.297458     -6.156134      4.488829
  H      -3.604127     -7.886978      3.435929
  H      -1.995778     -7.698985      2.678614
  H      -6.599719     -6.502174      1.717262
  H      -5.803669     -7.409149      3.033841
  H      -4.553673     -5.745668      0.776949
  H      -4.208586     -7.448188      1.171031
  H      -1.724712     -3.440597      1.025774
  H      -3.103769     -4.126730      0.141811
  H      -1.309235     -5.384870      2.261694
  H      -1.989382     -6.143677      0.790429
  C      -3.990677     -2.241413      2.045707
  C      -3.104175     -1.152490      1.856150
  C      -3.543828      0.160446      1.958374
  C      -4.861394      0.410064      2.322218
  F      -5.256917      1.691273      2.487331
  C      -5.788515     -0.625374      2.486141
  C      -7.167580     -0.413036      3.012632
  O      -8.066774     -1.213111      2.818526
  C      -7.437888      0.817537      3.922045
  O      -8.373969      1.548620      3.677313
  C      -6.493229      1.068026      5.097373
  O      -5.510749      0.408326      5.385885
  Cl     -6.870442      2.558891      5.936582
  C      -5.357155     -1.948498      2.249060
  C      -6.899237     -4.831501      3.863948
  C      -8.206392     -5.349927      3.915194
  C      -9.165531     -4.678577      4.689835
  C      -8.858327     -3.537505      5.435792
  F      -9.820418     -3.005025      6.223224
  C      -7.566383     -2.980374      5.423974
  C      -7.156523     -1.710638      6.224930
  O      -7.918975     -0.729242      6.194046
  C      -5.804731     -1.563318      6.898462
  O      -4.837179     -2.537818      6.721144
  C      -5.485108     -0.414108      7.702353
  O      -6.211752      0.402619      8.195880
  Cl     -3.700799     -0.337894      8.020905
  C      -6.664812     -3.660339      4.575388
  C      -3.679587     -5.580962      6.331167
  C      -2.700720     -5.394487      7.340363
  C      -3.055267     -5.149973      8.656480
  C      -4.400170     -5.074879      8.990501
  F      -4.728277     -4.793035     10.270614
  C      -5.406606     -5.309021      8.046298
  C      -6.844528     -5.207902      8.367627
  O      -7.734444     -5.455234      7.566364
  C      -7.277264     -4.651219      9.743655
  O      -7.707311     -5.330524     10.644561
  C      -7.183273     -3.105634      9.815356
  O      -6.314274     -2.465717      9.282155
  Cl     -8.500931     -2.377547     10.707445
  C      -5.030270     -5.598516      6.715695
  H      -2.055958     -1.336724      1.625893
  H      -2.867107      0.998313      1.799682
  H      -6.116456     -2.726507      2.192425
  H      -8.488988     -6.257290      3.381163
  H     -10.183167     -5.061445      4.749948
  H      -5.622746     -3.205571      4.450432
  H      -1.644421     -5.440289      7.077607
  H      -2.303365     -4.993927      9.428065
  H      -5.818606     -5.872048      6.016751
  N      -4.708397     -2.723969      5.123492
  H      -5.582445     -3.022150      5.844079
  H      -5.039390     -1.888776      4.596239
  H      -3.900706     -2.300086      5.835291
  N      -2.252789     -3.443522      4.363673
  N      -1.286114     -2.954508      4.649560
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8106.695870897352
  N      -3.554415     -3.561357      2.080305
  C      -2.612992     -4.088345      1.114530
  C      -2.201477     -5.471715      1.618843
  N      -3.296326     -6.026380      2.459692
  C      -4.437511     -6.472044      1.591447
  C      -5.740685     -6.511696      2.400655
  N      -5.757498     -5.328016      3.241947
  Mo     -4.094024     -4.388275      3.799381
  N      -3.311078     -5.735401      4.997337
  C      -2.270229     -6.656497      4.587250
  C      -2.777226     -7.189235      3.243407
  H      -2.167726     -7.473660      5.315722
  H      -1.291460     -6.154467      4.477552
  H      -3.596472     -7.893074      3.432328
  H      -1.989138     -7.702699      2.671078
  H      -6.598086     -6.518361      1.708474
  H      -5.799210     -7.422339      3.026489
  H      -4.553188     -5.757748      0.767876
  H      -4.206640     -7.460843      1.163222
  H      -1.720517     -3.449138      1.008954
  H      -3.099627     -4.137910      0.124541
  H      -1.308891     -5.389220      2.251003
  H      -1.986138     -6.152118      0.779766
  C      -3.992544     -2.242652      2.022341
  C      -3.103983     -1.154960      1.830331
  C      -3.536170      0.160067      1.936001
  C      -4.849238      0.410311      2.311502
  F      -5.239625      1.692467      2.488964
  C      -5.777787     -0.622204      2.481469
  C      -7.142647     -0.398127      3.036237
  O      -8.055589     -1.187063      2.860932
  C      -7.379207      0.831257      3.960484
  O      -8.318425      1.565347      3.737515
  C      -6.401322      1.082283      5.115116
  O      -5.409914      0.426473      5.377431
  Cl     -6.761805      2.578242      5.963089
  C      -5.356875     -1.947349      2.233472
  C      -6.916235     -4.848397      3.852243
  C      -8.221516     -5.373931      3.903520
  C      -9.182833     -4.703196      4.677935
  C      -8.880103     -3.560294      5.424536
  F      -9.847543     -3.035905      6.211984
  C      -7.589781     -2.997276      5.413433
  C      -7.192652     -1.721460      6.228685
  O      -7.974389     -0.757496      6.182271
  C      -5.854150     -1.538605      6.932098
  O      -4.866366     -2.501641      6.790197
  C      -5.568159     -0.374025      7.718691
  O      -6.318399      0.436958      8.185651
  Cl     -3.780741     -0.256363      8.074495
  C      -6.692892     -3.676237      4.560864
  C      -3.674210     -5.584277      6.332648
  C      -2.691707     -5.389595      7.337672
  C      -3.040475     -5.140524      8.654947
  C      -4.385470     -5.068429      8.992490
  F      -4.709211     -4.781893     10.273417
  C      -5.395121     -5.309161      8.053655
  C      -6.831468     -5.207725      8.382416
  O      -7.726215     -5.463181      7.588253
  C      -7.275037     -4.647556      9.754946
  O      -7.704258     -5.336159     10.649707
  C      -7.200202     -3.099900      9.841835
  O      -6.334212     -2.445453      9.324589
  Cl     -8.534288     -2.396806     10.741007
  C      -5.023301     -5.604299      6.722968
  H      -2.056351     -1.343958      1.596601
  H      -2.856314      0.996448      1.776112
  H      -6.117929     -2.725023      2.187333
  H      -8.501943     -6.284625      3.371461
  H     -10.199927     -5.090385      4.739399
  H      -5.649941     -3.218445      4.432617
  H      -1.635679     -5.432253      7.068889
  H      -2.285252     -4.978289      9.423359
  H      -5.813114     -5.880836      6.025836
  N      -4.709449     -2.714301      5.120086
  H      -5.589433     -3.011064      5.856502
  H      -5.041869     -1.881192      4.591883
  H      -3.908578     -2.270088      5.846236
  N      -2.245237     -3.443587      4.349567
  N      -1.275768     -2.953981      4.631484
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8106.738355758069
  N      -3.546319     -3.560112      2.068070
  C      -2.606193     -4.094586      1.105605
  C      -2.202283     -5.480145      1.608265
  N      -3.298338     -6.033521      2.449265
  C      -4.444672     -6.472695      1.583789
  C      -5.746548     -6.507162      2.395379
  N      -5.764321     -5.324861      3.239150
  Mo     -4.086904     -4.392379      3.794791
  N      -3.306340     -5.746581      4.997360
  C      -2.269805     -6.667733      4.576552
  C      -2.781390     -7.197484      3.233581
  H      -2.166615     -7.487382      5.302805
  H      -1.289251     -6.168974      4.464138
  H      -3.603014     -7.898554      3.423434
  H      -1.996418     -7.713161      2.658083
  H      -6.604272     -6.510601      1.702749
  H      -5.807132     -7.420406      3.018024
  H      -4.556874     -5.755292      0.762203
  H      -4.219380     -7.462093      1.152737
  H      -1.709244     -3.460724      0.999921
  H      -3.091977     -4.142862      0.114619
  H      -1.309701     -5.403172      2.241410
  H      -1.989206     -6.161115      0.768497
  C      -3.980848     -2.238898      2.009772
  C      -3.085797     -1.155962      1.822582
  C      -3.512618      0.161105      1.930298
  C      -4.828542      0.414486      2.297185
  F      -5.217091      1.698500      2.470461
  C      -5.763071     -0.614048      2.457964
  C      -7.137331     -0.387514      2.988797
  O      -8.050814     -1.169957      2.790344
  C      -7.398139      0.842473      3.905654
  O      -8.326958      1.578930      3.651220
  C      -6.456869      1.084813      5.093972
  O      -5.488253      0.413188      5.388847
  Cl     -6.836342      2.582207      5.939225
  C      -5.343755     -1.938369      2.215028
  C      -6.928304     -4.846016      3.849281
  C      -8.235378     -5.368305      3.900934
  C      -9.190887     -4.692453      4.679326
  C      -8.881694     -3.552723      5.430130
  F      -9.847788     -3.031417      6.221429
  C      -7.588511     -2.994003      5.419444
  C      -7.190478     -1.719340      6.252721
  O      -7.976783     -0.761699      6.196958
  C      -5.862217     -1.524145      6.984424
  O      -4.871271     -2.476298      6.871336
  C      -5.598541     -0.348658      7.765500
  O      -6.364710      0.458898      8.211779
  Cl     -3.811714     -0.210454      8.164863
  C      -6.705562     -3.675886      4.558871
  C      -3.666482     -5.596053      6.335250
  C      -2.678970     -5.402109      7.335815
  C      -3.020936     -5.151477      8.654898
  C      -4.365573     -5.076630      8.996896
  F      -4.683792     -4.789203     10.279231
  C      -5.379578     -5.314779      8.062764
  C      -6.813853     -5.208555      8.398512
  O      -7.713473     -5.465261      7.609793
  C      -7.266340     -4.652143      9.770440
  O      -7.696766     -5.353735     10.654628
  C      -7.206690     -3.104554      9.881285
  O      -6.342804     -2.434631      9.384404
  Cl     -8.554583     -2.429692     10.791167
  C      -5.013602     -5.611975      6.731413
  H      -2.037553     -1.350734      1.593796
  H      -2.828229      0.995424      1.775923
  H      -6.105744     -2.715509      2.165759
  H      -8.522103     -6.277747      3.368877
  H     -10.210043     -5.075375      4.743253
  H      -5.663112     -3.224957      4.427263
  H      -1.624017     -5.446409      7.060784
  H      -2.261858     -4.990131      9.420302
  H      -5.806282     -5.884491      6.035208
  N      -4.689521     -2.708674      5.128682
  H      -5.566492     -2.997114      5.875857
  H      -5.018425     -1.873901      4.604447
  H      -3.897542     -2.256811      5.864331
  N      -2.226114     -3.455972      4.342078
  N      -1.256454     -2.974515      4.619370
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8106.776405162873
  N      -3.542423     -3.561533      2.054835
  C      -2.603100     -4.102246      1.095627
  C      -2.203464     -5.488183      1.598396
  N      -3.299200     -6.041036      2.440337
  C      -4.449486     -6.477565      1.578783
  C      -5.749379     -6.508604      2.392939
  N      -5.770171     -5.326351      3.236944
  Mo     -4.081947     -4.396746      3.788878
  N      -3.301170     -5.753623      4.997045
  C      -2.266775     -6.673100      4.567949
  C      -2.781693     -7.203315      3.227059
  H      -2.160975     -7.493790      5.293198
  H      -1.285679     -6.175583      4.452363
  H      -3.604222     -7.902938      3.419021
  H      -1.998818     -7.720638      2.649645
  H      -6.607449     -6.512145      1.700101
  H      -5.810015     -7.423447      3.013850
  H      -4.559963     -5.758652      0.758097
  H      -4.227844     -7.467585      1.146485
  H      -1.703197     -3.472069      0.988752
  H      -3.088137     -4.151327      0.103882
  H      -1.310965     -5.413818      2.232150
  H      -1.991160     -6.170456      0.759093
  C      -3.974785     -2.238387      1.994069
  C      -3.075372     -1.159260      1.806403
  C      -3.496440      0.159795      1.915896
  C      -4.811522      0.417063      2.285835
  F      -5.195025      1.702793      2.462462
  C      -5.749718     -0.607457      2.448598
  C      -7.121566     -0.375131      2.984780
  O      -8.038942     -1.153066      2.787783
  C      -7.384640      0.857460      3.899892
  O      -8.314088      1.589881      3.637914
  C      -6.447997      1.111715      5.091190
  O      -5.479722      0.445716      5.395188
  Cl     -6.840062      2.616271      5.923571
  C      -5.335507     -1.932132      2.202714
  C      -6.941047     -4.851827      3.844794
  C      -8.247781     -5.375738      3.897281
  C      -9.200434     -4.697890      4.678068
  C      -8.889277     -3.559100      5.430683
  F      -9.855357     -3.042326      6.224949
  C      -7.595316     -3.000033      5.418734
  C      -7.201456     -1.726475      6.264613
  O      -7.994364     -0.777352      6.201569
  C      -5.881589     -1.518326      7.019614
  O      -4.890331     -2.447590      6.940248
  C      -5.647529     -0.325289      7.790072
  O      -6.433460      0.475222      8.211573
  Cl     -3.865176     -0.151221      8.225632
  C      -6.722703     -3.681630      4.553417
  C      -3.658652     -5.602866      6.337207
  C      -2.667380     -5.406161      7.333529
  C      -3.005040     -5.152984      8.653575
  C      -4.349700     -5.077750      8.998746
  F      -4.664849     -4.788505     10.281484
  C      -5.366472     -5.316767      8.068417
  C      -6.799313     -5.209284      8.408498
  O      -7.701694     -5.471281      7.624341
  C      -7.262684     -4.656548      9.778493
  O      -7.692165     -5.370246     10.653429
  C      -7.223432     -3.109436      9.908804
  O      -6.364673     -2.422025      9.430492
  Cl     -8.586670     -2.466020     10.826562
  C      -5.004023     -5.616924      6.737499
  H      -2.027899     -1.359400      1.577237
  H      -2.808599      0.991629      1.761820
  H      -6.098935     -2.708689      2.159974
  H      -8.536685     -6.285724      3.366825
  H     -10.219873     -5.080445      4.745060
  H      -5.684275     -3.235940      4.418142
  H      -1.613359     -5.449936      7.053562
  H      -2.243573     -4.989811      9.416505
  H      -5.798103     -5.887765      6.041659
  N      -4.678982     -2.703740      5.131187
  H      -5.544807     -2.982249      5.882096
  H      -5.006841     -1.870252      4.607732
  H      -3.904755     -2.243134      5.869529
  N      -2.212143     -3.464024      4.331246
  N      -1.239379     -2.985514      4.604577
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8106.810733698593
  N      -3.537946     -3.561403      2.044141
  C      -2.600169     -4.108073      1.087395
  C      -2.205646     -5.494864      1.589847
  N      -3.301360     -6.046193      2.432835
  C      -4.456453     -6.478543      1.575893
  C      -5.753952     -6.504863      2.393257
  N      -5.775231     -5.322660      3.237430
  Mo     -4.075587     -4.398728      3.784138
  N      -3.296162     -5.758181      4.996831
  C      -2.265000     -6.677197      4.560070
  C      -2.784263     -7.207275      3.221539
  H      -2.157212     -7.499066      5.284118
  H      -1.282962     -6.181966      4.441394
  H      -3.608507     -7.904387      3.415784
  H      -2.004323     -7.727294      2.642311
  H      -6.612695     -6.507607      1.700781
  H      -5.815606     -7.421143      3.012408
  H      -4.564830     -5.757916      0.756287
  H      -4.240022     -7.469243      1.142107
  H      -1.697173     -3.482124      0.979030
  H      -3.084779     -4.157310      0.095124
  H      -1.312995     -5.424083      2.223886
  H      -1.994883     -6.178287      0.750846
  C      -3.967393     -2.236707      1.980557
  C      -3.063604     -1.161077      1.793951
  C      -3.480331      0.159073      1.905763
  C      -4.795680      0.418986      2.274354
  F      -5.176427      1.705910      2.451480
  C      -5.737444     -0.602319      2.433829
  C      -7.111032     -0.365664      2.961905
  O      -8.032355     -1.136397      2.755679
  C      -7.377422      0.867736      3.874458
  O      -8.298497      1.606279      3.601378
  C      -6.452981      1.111142      5.078206
  O      -5.500339      0.430030      5.393511
  Cl     -6.843356      2.616791      5.913602
  C      -5.326437     -1.927092      2.188806
  C      -6.951878     -4.851743      3.843120
  C      -8.258588     -5.375600      3.897151
  C      -9.207572     -4.695342      4.680871
  C      -8.893468     -3.558089      5.435091
  F      -9.858188     -3.044616      6.233045
  C      -7.598368     -2.999584      5.421273
  C      -7.207978     -1.729538      6.278409
  O      -8.004876     -0.786355      6.210977
  C      -5.893410     -1.516098      7.055261
  O      -4.907249     -2.419470      7.005759
  C      -5.690438     -0.305016      7.819859
  O      -6.495716      0.486161      8.218926
  Cl     -3.916314     -0.097975      8.291805
  C      -6.736116     -3.681363      4.551102
  C      -3.650206     -5.607499      6.339304
  C      -2.655331     -5.409539      7.331667
  C      -2.989409     -5.154643      8.652671
  C      -4.333860     -5.078599      9.001073
  F      -4.646334     -4.788906     10.284338
  C      -5.353336     -5.316978      8.073941
  C      -6.784878     -5.209484      8.417759
  O      -7.689487     -5.476130      7.637294
  C      -7.257883     -4.664387      9.787311
  O      -7.684812     -5.391593     10.652502
  C      -7.239896     -3.118862      9.938321
  O      -6.387968     -2.412812      9.477924
  Cl     -8.616669     -2.509367     10.865299
  C      -4.994032     -5.618669      6.743187
  H      -2.016443     -1.365566      1.566637
  H      -2.789633      0.989096      1.754208
  H      -6.090483     -2.703675      2.149425
  H      -8.550534     -6.285610      3.368434
  H     -10.227351     -5.076762      4.751376
  H      -5.704018     -3.243500      4.411963
  H      -1.602327     -5.453362      7.047410
  H      -2.225868     -4.990884      9.413468
  H      -5.789429     -5.886696      6.047360
  N      -4.665837     -2.697650      5.135208
  H      -5.513794     -2.964079      5.883069
  H      -4.992217     -1.865188      4.612118
  H      -3.912804     -2.233175      5.870578
  N      -2.196792     -3.472458      4.320258
  N      -1.220549     -2.997535      4.589515
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8106.841293195306
  N      -3.534036     -3.562035      2.034654
  C      -2.598309     -4.114303      1.079625
  C      -2.208321     -5.501727      1.582148
  N      -3.303744     -6.051021      2.426634
  C      -4.463658     -6.479590      1.574914
  C      -5.758238     -6.501049      2.395819
  N      -5.779163     -5.318388      3.239400
  Mo     -4.068732     -4.400173      3.779560
  N      -3.290878     -5.761051      4.996394
  C      -2.262934     -6.679965      4.553260
  C      -2.786847     -7.210504      3.217597
  H      -2.153007     -7.502648      5.276366
  H      -1.280049     -6.187080      4.431431
  H      -3.612883     -7.904795      3.414606
  H      -2.010069     -7.733757      2.636994
  H      -6.617859     -6.503623      1.704133
  H      -5.820809     -7.418262      3.013793
  H      -4.570314     -5.757706      0.756083
  H      -4.252613     -7.471027      1.140071
  H      -1.692531     -3.492492      0.969186
  H      -3.082878     -4.163789      0.087127
  H      -1.315306     -5.434194      2.216054
  H      -1.999246     -6.186526      0.743744
  C      -3.960430     -2.236010      1.968076
  C      -3.053099     -1.163629      1.780393
  C      -3.466368      0.157364      1.894437
  C      -4.781108      0.419907      2.265509
  F      -5.158290      1.707873      2.444488
  C      -5.725394     -0.598649      2.426210
  C      -7.098359     -0.358466      2.953901
  O      -8.022753     -1.124945      2.745547
  C      -7.365650      0.878505      3.861180
  O      -8.282646      1.619438      3.580361
  C      -6.446274      1.121764      5.068263
  O      -5.501841      0.433599      5.391899
  Cl     -6.834212      2.632859      5.897318
  C      -5.317606     -1.923518      2.179980
  C      -6.961302     -4.851883      3.842281
  C      -8.267281     -5.376919      3.898319
  C      -9.213717     -4.695619      4.684532
  C      -8.898297     -3.559196      5.439398
  F      -9.861828     -3.049168      6.240728
  C      -7.602894     -2.999463      5.423158
  C      -7.217594     -1.733711      6.288096
  O      -8.018010     -0.795864      6.218540
  C      -5.905938     -1.517875      7.084261
  O      -4.926258     -2.392538      7.063299
  C      -5.736290     -0.287251      7.842425
  O      -6.560792      0.493073      8.219269
  Cl     -3.972601     -0.044860      8.344752
  C      -6.748716     -3.680441      4.549306
  C      -3.641210     -5.610338      6.340926
  C      -2.643407     -5.411112      7.329784
  C      -2.975371     -5.154644      8.651418
  C      -4.319679     -5.078077      9.002330
  F      -4.630521     -4.788341     10.285864
  C      -5.341194     -5.315945      8.077529
  C      -6.771933     -5.210238      8.423321
  O      -7.677355     -5.482500      7.645312
  C      -7.254579     -4.674512      9.792525
  O      -7.677322     -5.415052     10.648699
  C      -7.259679     -3.131371      9.961664
  O      -6.416469     -2.406447      9.516858
  Cl     -8.648875     -2.556338     10.896838
  C      -4.983814     -5.618626      6.747245
  H      -2.006784     -1.371868      1.552677
  H      -2.773770      0.985789      1.743141
  H      -6.081955     -2.700428      2.147311
  H      -8.560861     -6.287478      3.371839
  H     -10.233111     -5.077391      4.758675
  H      -5.724858     -3.251040      4.406160
  H      -1.591292     -5.454712      7.042300
  H      -2.210519     -4.990251      9.410665
  H      -5.779955     -5.883763      6.050893
  N      -4.653639     -2.691869      5.137466
  H      -5.478144     -2.945389      5.875666
  H      -4.979141     -1.861217      4.613606
  H      -3.925017     -2.226584      5.864180
  N      -2.181883     -3.480641      4.308013
  N      -1.203086     -3.009143      4.572774
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8106.867765045868
  N      -3.529368     -3.562041      2.026242
  C      -2.596456     -4.120253      1.072342
  C      -2.211790     -5.508539      1.575171
  N      -3.307249     -6.054600      2.421547
  C      -4.472602     -6.478550      1.575686
  C      -5.763701     -6.493929      2.400770
  N      -5.782380     -5.310381      3.243257
  Mo     -4.060459     -4.399644      3.775236
  N      -3.285684     -5.761694      4.995929
  C      -2.261860     -6.681876      4.547295
  C      -2.791375     -7.212784      3.214907
  H      -2.150292     -7.505249      5.269593
  H      -1.277718     -6.192295      4.422183
  H      -3.619956     -7.903163      3.415147
  H      -2.018535     -7.740530      2.633169
  H      -6.624577     -6.496134      1.710445
  H      -5.827788     -7.411619      3.018084
  H      -4.577367     -5.755622      0.757448
  H      -4.268071     -7.470942      1.139967
  H      -1.687648     -3.503181      0.959341
  H      -3.081333     -4.169622      0.079850
  H      -1.318154     -5.444831      2.208613
  H      -2.005087     -6.194992      0.737510
  C      -3.951916     -2.234730      1.956216
  C      -3.041197     -1.165516      1.767413
  C      -3.451976      0.155931      1.884015
  C      -4.766403      0.420772      2.256563
  F      -5.140231      1.709549      2.436201
  C      -5.713213     -0.595402      2.417021
  C      -7.087488     -0.353494      2.939863
  O      -8.013541     -1.116277      2.724804
  C      -7.356347      0.884690      3.843274
  O      -8.266884      1.631800      3.555406
  C      -6.444122      1.116789      5.055620
  O      -5.512785      0.413187      5.385362
  Cl     -6.822951      2.628828      5.888704
  C      -5.307563     -1.920284      2.170974
  C      -6.969297     -4.848014      3.843193
  C      -8.274294     -5.374437      3.902028
  C      -9.218604     -4.692858      4.690637
  C      -8.902516     -3.556917      5.445477
  F      -9.864665     -3.050103      6.250085
  C      -7.607305     -2.995005      5.426415
  C      -7.227929     -1.734369      6.296709
  O      -8.031337     -0.800782      6.226809
  C      -5.917550     -1.519418      7.111245
  O      -4.942722     -2.367159      7.115548
  C      -5.782162     -0.270399      7.866009
  O      -6.624609      0.497875      8.223705
  Cl     -4.030178      0.003864      8.395317
  C      -6.759630     -3.675026      4.549295
  C      -3.631751     -5.610730      6.342451
  C      -2.631323     -5.411208      7.328212
  C      -2.961993     -5.153505      8.650361
  C      -4.306063     -5.076124      9.003558
  F      -4.615529     -4.787258     10.287423
  C      -5.329443     -5.312583      8.080491
  C      -6.759771     -5.210305      8.427536
  O      -7.665074     -5.488270      7.650957
  C      -7.251144     -4.687481      9.797666
  O      -7.667466     -5.442559     10.644749
  C      -7.280830     -3.147778      9.984666
  O      -6.448132     -2.403382      9.553580
  Cl     -8.680354     -2.608531     10.929218
  C      -4.973452     -5.615206      6.750542
  H      -1.995581     -1.376898      1.539787
  H      -2.757940      0.983191      1.733462
  H      -6.071775     -2.697843      2.144627
  H      -8.568998     -6.285859      3.378150
  H     -10.237236     -5.075784      4.768621
  H      -5.744833     -3.255496      4.401698
  H      -1.579976     -5.455017      7.038285
  H      -2.196158     -4.989230      9.408526
  H      -5.770222     -5.876598      6.053316
  N      -4.638516     -2.684606      5.139349
  H      -5.436132     -2.924812      5.863306
  H      -4.962921     -1.855523      4.614359
  H      -3.934471     -2.222426      5.853412
  N      -2.165274     -3.488946      4.294465
  N      -1.182174     -3.020712      4.554785
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8106.889944444780
  N      -3.524171     -3.562233      2.018712
  C      -2.594974     -4.126731      1.065217
  C      -2.216051     -5.516040      1.568623
  N      -3.311627     -6.057898      2.417389
  C      -4.482821     -6.476828      1.578093
  C      -5.769612     -6.485397      2.408153
  N      -5.784651     -5.300458      3.248928
  Mo     -4.050753     -4.398079      3.771058
  N      -3.280158     -5.761055      4.995234
  C      -2.261124     -6.683573      4.541866
  C      -2.797214     -7.214911      3.213248
  H      -2.148070     -7.507477      5.263472
  H      -1.275516     -6.197956      4.413220
  H      -3.628897     -7.900450      3.417311
  H      -2.029070     -7.748245      2.630557
  H      -6.632223     -6.487507      1.719898
  H      -5.835319     -7.403050      3.025455
  H      -4.585912     -5.753155      0.760234
  H      -4.285581     -7.470301      1.141701
  H      -1.682981     -3.514921      0.949104
  H      -3.080645     -4.175591      0.073027
  H      -1.321508     -5.456489      2.201166
  H      -2.012340     -6.204431      0.731882
  C      -3.942330     -2.233574      1.945416
  C      -3.028633     -1.167619      1.754066
  C      -3.437425      0.154130      1.873225
  C      -4.750989      0.421541      2.249277
  F      -5.120587      1.711092      2.429677
  C      -5.699874     -0.592307      2.412281
  C      -7.075022     -0.349098      2.933117
  O      -8.001427     -1.110577      2.714245
  C      -7.345392      0.892961      3.828706
  O      -8.251212      1.644018      3.532413
  C      -6.438489      1.120682      5.041774
  O      -5.517577      0.405299      5.379058
  Cl     -6.806470      2.637900      5.870800
  C      -5.296308     -1.917269      2.165823
  C      -6.975953     -4.842757      3.845686
  C      -8.279142     -5.372536      3.908117
  C      -9.222669     -4.692759      4.698804
  C      -8.907840     -3.556415      5.452645
  F      -9.869067     -3.053509      6.260217
  C      -7.613961     -2.989992      5.430148
  C      -7.242573     -1.734656      6.302220
  O      -8.049364     -0.805484      6.233124
  C      -5.933208     -1.521204      7.133834
  O      -4.959200     -2.344095      7.162397
  C      -5.832689     -0.254969      7.886124
  O      -6.691901      0.500461      8.226935
  Cl     -4.092730      0.050467      8.436684
  C      -6.770184     -3.667635      4.550829
  C      -3.621601     -5.609613      6.343551
  C      -2.619029     -5.410402      7.326664
  C      -2.949412     -5.151802      8.649100
  C      -4.293294     -5.073608      9.004007
  F      -4.601962     -4.786400     10.288152
  C      -5.318054     -5.308135      8.081934
  C      -6.748326     -5.211327      8.429384
  O      -7.652519     -5.495374      7.653379
  C      -7.247249     -4.704707      9.801571
  O      -7.653931     -5.475229     10.639932
  C      -7.303713     -3.169469     10.004995
  O      -6.484134     -2.405236      9.584242
  Cl     -8.711090     -2.666968     10.960397
  C      -4.962709     -5.609675      6.752399
  H      -1.984063     -1.381834      1.525059
  H      -2.742532      0.980366      1.721940
  H      -6.060178     -2.695600      2.148158
  H      -8.573220     -6.285558      3.387266
  H     -10.239637     -5.078920      4.780814
  H      -5.764781     -3.258495      4.398239
  H      -1.568297     -5.454494      7.035178
  H      -2.183110     -4.988094      9.406725
  H      -5.759821     -5.866551      6.053794
  N      -4.621535     -2.676939      5.139818
  H      -5.391638     -2.904326      5.847621
  H      -4.944971     -1.849832      4.613074
  H      -3.940910     -2.219914      5.839449
  N      -2.147075     -3.497940      4.279144
  N      -1.161166     -3.034099      4.534019
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8106.907979419254
  N      -3.517470     -3.562012      2.011174
  C      -2.592967     -4.133865      1.057725
  C      -2.221129     -5.524485      1.562287
  N      -3.317351     -6.060512      2.413914
  C      -4.495070     -6.473449      1.581917
  C      -5.776722     -6.473690      2.417978
  N      -5.786222     -5.286645      3.256283
  Mo     -4.038986     -4.394360      3.766478
  N      -3.274669     -5.758318      4.994255
  C      -2.261652     -6.684941      4.536945
  C      -2.805589     -7.216691      3.212597
  H      -2.147692     -7.509180      5.258154
  H      -1.274069     -6.204509      4.404337
  H      -3.641358     -7.895884      3.421235
  H      -2.043244     -7.757351      2.629184
  H      -6.641691     -6.475731      1.732598
  H      -5.844476     -7.390700      3.036120
  H      -4.596390     -5.749351      0.764135
  H      -4.306446     -7.468323      1.145087
  H      -1.677250     -3.528311      0.937965
  H      -3.079795     -4.181814      0.066029
  H      -1.325461     -5.469823      2.193638
  H      -2.021252     -6.215334      0.726700
  C      -3.930399     -2.231832      1.934283
  C      -3.013781     -1.169216      1.740098
  C      -3.420950      0.152707      1.862018
  C      -4.733684      0.422902      2.240968
  F      -5.098789      1.713317      2.421160
  C      -5.684839     -0.588609      2.405613
  C      -7.062496     -0.344989      2.920868
  O      -7.987838     -1.105859      2.694699
  C      -7.335169      0.898904      3.810173
  O      -8.234454      1.656242      3.505642
  C      -6.436224      1.114321      5.025946
  O      -5.529940      0.381550      5.369471
  Cl     -6.789254      2.632681      5.859307
  C      -5.282868     -1.913800      2.160009
  C      -6.981502     -4.833567      3.849784
  C      -8.282106     -5.368531      3.916901
  C      -9.226039     -4.692375      4.709593
  C      -8.914106     -3.554740      5.461484
  F      -9.874633     -3.056294      6.272094
  C      -7.622534     -2.981818      5.434727
  C      -7.260238     -1.731960      6.305518
  O      -8.070082     -0.806689      6.238198
  C      -5.952732     -1.520668      7.154008
  O      -4.975370     -2.321721      7.205841
  C      -5.886186     -0.240357      7.907244
  O      -6.760549      0.501873      8.234466
  Cl     -4.158188      0.092863      8.475899
  C      -6.780515     -3.655920      4.553947
  C      -3.611187     -5.605758      6.344251
  C      -2.606792     -5.407762      7.325186
  C      -2.937392     -5.148536      8.647817
  C      -4.281012     -5.069287      9.004223
  F      -4.588914     -4.784646     10.288845
  C      -5.306982     -5.300953      8.082638
  C      -6.737427     -5.211904      8.430623
  O      -7.640024     -5.501956      7.654718
  C      -7.242039     -4.726341      9.806978
  O      -7.634552     -5.514360     10.636351
  C      -7.328542     -3.196759     10.027432
  O      -6.525630     -2.411232      9.613963
  Cl     -8.740601     -2.734186     10.997380
  C      -4.952029     -5.600225      6.753216
  H      -1.970167     -1.386024      1.509952
  H      -2.725343      0.978125      1.710187
  H      -6.046201     -2.692972      2.151406
  H      -8.574008     -6.283975      3.399542
  H     -10.240532     -5.083747      4.796032
  H      -5.783635     -3.257672      4.395480
  H      -1.556504     -5.452610      7.032808
  H      -2.170806     -4.986139      9.405310
  H      -5.749483     -5.851487      6.052914
  N      -4.600807     -2.667026      5.138453
  H      -5.347824     -2.883149      5.832611
  H      -4.922885     -1.841938      4.609146
  H      -3.939128     -2.215589      5.825605
  N      -2.126058     -3.507780      4.261077
  N      -1.134471     -3.048104      4.510361
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8106.922703035145
  N      -3.509924     -3.562004      2.003717
  C      -2.591112     -4.141970      1.049806
  C      -2.226990     -5.534042      1.556019
  N      -3.324008     -6.063099      2.411011
  C      -4.508553     -6.469643      1.586998
  C      -5.784064     -6.460851      2.430188
  N      -5.786853     -5.271017      3.265261
  Mo     -4.025515     -4.389349      3.761609
  N      -3.268969     -5.754304      4.992812
  C      -2.262782     -6.686275      4.532286
  C      -2.815558     -7.218572      3.212683
  H      -2.148108     -7.510567      5.253396
  H      -1.273057     -6.211709      4.395232
  H      -3.656015     -7.890289      3.426682
  H      -2.059955     -7.767859      2.628743
  H      -6.652093     -6.463344      1.748652
  H      -5.853564     -7.376614      3.050055
  H      -4.608529     -5.745453      0.769060
  H      -4.329276     -7.466034      1.149913
  H      -1.671411     -3.543343      0.925908
  H      -3.079591     -4.188638      0.058884
  H      -1.329975     -5.484557      2.185797
  H      -2.031588     -6.227699      0.721776
  C      -3.917252     -2.230129      1.923651
  C      -2.997867     -1.171133      1.725326
  C      -3.403141      0.151072      1.849829
  C      -4.714364      0.424737      2.233430
  F      -5.074128      1.716206      2.413617
  C      -5.667535     -0.584154      2.402416
  C      -7.047150     -0.339506      2.914322
  O      -7.970746     -1.101518      2.684412
  C      -7.322267      0.910016      3.792129
  O      -8.216082      1.670888      3.476282
  C      -6.430155      1.122044      5.007568
  O      -5.536769      0.376370      5.360895
  Cl     -6.766997      2.647218      5.834354
  C      -5.267779     -1.909773      2.157361
  C      -6.985937     -4.823306      3.855596
  C      -8.282511     -5.366820      3.928430
  C      -9.228585     -4.697132      4.723210
  C      -8.922121     -3.557027      5.472155
  F      -9.882498     -3.064362      6.285936
  C      -7.634388     -2.974539      5.440048
  C      -7.282498     -1.729576      6.305975
  O      -8.095438     -0.808127      6.241185
  C      -5.978261     -1.519842      7.169878
  O      -4.994673     -2.300693      7.244902
  C      -5.943617     -0.228529      7.925867
  O      -6.831767      0.500124      8.242846
  Cl     -4.226881      0.132273      8.506942
  C      -6.791485     -3.642778      4.558783
  C      -3.600660     -5.600065      6.344251
  C      -2.594981     -5.403708      7.323530
  C      -2.926451     -5.144293      8.646211
  C      -4.269879     -5.064305      9.003608
  F      -4.577445     -4.782986     10.288779
  C      -5.296551     -5.292738      8.081902
  C      -6.727314     -5.214194      8.430379
  O      -7.627848     -5.510040      7.654165
  C      -7.235693     -4.754056      9.812643
  O      -7.608674     -5.560975     10.633197
  C      -7.356123     -3.231259     10.049763
  O      -6.574331     -2.423204      9.639369
  Cl     -8.769333     -2.811725     11.037983
  C      -4.941496     -5.588453      6.752487
  H      -1.955584     -1.390659      1.492645
  H      -2.706986      0.975511      1.696002
  H      -6.030608     -2.689586      2.160325
  H      -8.569701     -6.285684      3.414950
  H     -10.239310     -5.096615      4.814554
  H      -5.801633     -3.254646      4.393523
  H      -1.544975     -5.449233      7.030952
  H      -2.159964     -4.983527      9.403987
  H      -5.739089     -5.833285      6.050082
  N      -4.578142     -2.656144      5.134215
  H      -5.309898     -2.863451      5.820792
  H      -4.898932     -1.833912      4.601468
  H      -3.929889     -2.208573      5.813180
  N      -2.103236     -3.518821      4.240143
  N      -1.108289     -3.064999      4.482280
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8106.935236242167
  N      -3.500681     -3.561613      1.995680
  C      -2.587941     -4.150764      1.041582
  C      -2.232838     -5.544354      1.550257
  N      -3.331428     -6.064971      2.408626
  C      -4.522881     -6.464453      1.592563
  C      -5.791957     -6.445463      2.443362
  N      -5.787143     -5.252129      3.274530
  Mo     -4.010741     -4.382082      3.756008
  N      -3.264326     -5.748129      4.991272
  C      -2.265818     -6.687022      4.528594
  C      -2.827762     -7.220025      3.213817
  H      -2.151324     -7.510988      5.250241
  H      -1.273525     -6.219258      4.386901
  H      -3.673676     -7.883042      3.433607
  H      -2.079595     -7.779332      2.629816
  H      -6.663439     -6.448496      1.766112
  H      -5.863440     -7.359436      3.065838
  H      -4.621322     -5.740518      0.774115
  H      -4.353659     -7.462653      1.155543
  H      -1.663789     -3.559781      0.913507
  H      -3.078058     -4.196039      0.051402
  H      -1.334572     -5.500440      2.178589
  H      -2.042308     -6.241318      0.717599
  C      -3.901951     -2.227863      1.911777
  C      -2.979670     -1.172449      1.709822
  C      -3.382832      0.150161      1.836639
  C      -4.692837      0.427674      2.222892
  F      -5.047339      1.720422      2.402059
  C      -5.648666     -0.578394      2.393654
  C      -7.031911     -0.332863      2.897550
  O      -7.953073     -1.095414      2.659271
  C      -7.310074      0.917525      3.770315
  O      -8.196461      1.685081      3.446219
  C      -6.428553      1.114200      4.990579
  O      -5.552176      0.349874      5.349733
  Cl     -6.749637      2.637388      5.826536
  C      -5.250873     -1.904807      2.150901
  C      -6.989987     -4.809613      3.861562
  C      -8.281534     -5.363796      3.940603
  C      -9.231164     -4.701915      4.737164
  C      -8.932016     -3.558395      5.482474
  F      -9.892720     -3.071902      6.299294
  C      -7.649018     -2.964733      5.444860
  C      -7.307229     -1.723896      6.304262
  O      -8.122133     -0.804865      6.241974
  C      -6.008309     -1.516011      7.183008
  O      -5.017015     -2.279726      7.279508
  C      -6.001236     -0.218670      7.946231
  O      -6.900993      0.497120      8.257167
  Cl     -4.294739      0.163950      8.538882
  C      -6.803374     -3.626084      4.563827
  C      -3.591574     -5.591570      6.344061
  C      -2.584727     -5.397383      7.322000
  C      -2.916616     -5.138106      8.644876
  C      -4.259630     -5.057519      9.003565
  F      -4.566254     -4.779900     10.289629
  C      -5.287182     -5.282233      8.081772
  C      -6.718092     -5.215630      8.432120
  O      -7.617293     -5.515503      7.655839
  C      -7.226964     -4.784109      9.822292
  O      -7.576431     -5.610510     10.634091
  C      -7.381500     -3.268861     10.076851
  O      -6.622862     -2.438847      9.666600
  Cl     -8.790644     -2.892673     11.088231
  C      -4.932515     -5.573373      6.751739
  H      -1.938338     -1.394749      1.475921
  H      -2.685679      0.973595      1.681807
  H      -6.013305     -2.685007      2.164308
  H      -8.562297     -6.286855      3.431176
  H     -10.237443     -5.111227      4.833396
  H      -5.817657     -3.247025      4.391205
  H      -1.534886     -5.443906      7.029276
  H      -2.149926     -4.979373      9.402899
  H      -5.730558     -5.811209      6.047454
  N      -4.552915     -2.642492      5.127061
  H      -5.278563     -2.843393      5.812456
  H      -4.871878     -1.822859      4.590237
  H      -3.911000     -2.197024      5.803066
  N      -2.079149     -3.530652      4.216859
  N      -1.077769     -3.082151      4.452085
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8106.946237911161
  N      -3.491612     -3.561616      1.988223
  C      -2.585109     -4.159700      1.033637
  C      -2.238546     -5.554704      1.544841
  N      -3.338638     -6.066922      2.406543
  C      -4.536364     -6.459734      1.597978
  C      -5.798821     -6.431309      2.456530
  N      -5.787061     -5.234288      3.283704
  Mo     -3.996068     -4.374696      3.750555
  N      -3.260446     -5.741961      4.989624
  C      -2.269340     -6.687889      4.525355
  C      -2.839955     -7.221675      3.215126
  H      -2.155178     -7.511257      5.247844
  H      -1.274706     -6.226606      4.379082
  H      -3.691168     -7.876002      3.440688
  H      -2.099217     -7.790917      2.631235
  H      -6.673975     -6.435423      1.783906
  H      -5.871464     -7.343293      3.082004
  H      -4.633880     -5.736143      0.779020
  H      -4.376558     -7.459553      1.161006
  H      -1.656766     -3.576068      0.901543
  H      -3.077140     -4.203398      0.044348
  H      -1.339029     -5.515965      2.171621
  H      -2.052848     -6.254841      0.713678
  C      -3.887177     -2.225937      1.901416
  C      -2.961864     -1.174495      1.695045
  C      -3.361970      0.148915      1.823587
  C      -4.670095      0.431113      2.214242
  F      -5.018624      1.725304      2.393245
  C      -5.628396     -0.571668      2.390028
  C      -7.013696     -0.323743      2.890315
  O      -7.932968     -1.087897      2.649673
  C      -7.295232      0.933839      3.749876
  O      -8.175983      1.703319      3.412440
  C      -6.421746      1.131215      4.971383
  O      -5.557868      0.357159      5.342143
  Cl     -6.727755      2.662707      5.796935
  C      -5.233870     -1.898997      2.148444
  C      -6.993745     -4.797929      3.867573
  C      -8.278730     -5.366028      3.952632
  C      -9.233688     -4.714096      4.750687
  C      -8.944469     -3.566259      5.492029
  F      -9.906559     -3.087088      6.311398
  C      -7.667611     -2.958991      5.449219
  C      -7.336585     -1.720650      6.300816
  O      -8.153400     -0.803714      6.240411
  C      -6.045054     -1.513107      7.191780
  O      -5.045709     -2.261772      7.307966
  C      -6.060598     -0.213323      7.963206
  O      -6.970430      0.489737      8.272255
  Cl     -4.362332      0.190522      8.561989
  C      -6.816944     -3.611367      4.569265
  C      -3.583948     -5.583389      6.343600
  C      -2.576076     -5.391265      7.320331
  C      -2.907827     -5.132949      8.643613
  C      -4.250338     -5.052629      9.003799
  F      -4.555646     -4.778809     10.290935
  C      -5.278759     -5.273852      8.082031
  C      -6.709568     -5.219782      8.435129
  O      -7.608215     -5.521440      7.658947
  C      -7.216314     -4.817136      9.833872
  O      -7.540080     -5.661545     10.637834
  C      -7.403446     -3.309549     10.104482
  O      -6.669059     -2.459833      9.690567
  Cl     -8.804347     -2.973690     11.141069
  C      -4.924866     -5.559589      6.751062
  H      -1.921895     -1.400129      1.458459
  H      -2.663567      0.970856      1.666227
  H      -5.996288     -2.678988      2.173710
  H      -8.550646     -6.293830      3.447004
  H     -10.234535     -5.135372      4.851397
  H      -5.833127     -3.238974      4.389238
  H      -1.526398     -5.438160      7.027233
  H      -2.140728     -4.976089      9.401644
  H      -5.723545     -5.790460      6.045204
  N      -4.528804     -2.629171      5.117408
  H      -5.254535     -2.825539      5.805412
  H      -4.846255     -1.812423      4.576643
  H      -3.888185     -2.184509      5.793133
  N      -2.056551     -3.543569      4.192911
  N      -1.052858     -3.101850      4.420212
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8106.955940002956
  N      -3.480759     -3.561263      1.979828
  C      -2.580249     -4.169135      1.025559
  C      -2.243451     -5.565496      1.540183
  N      -3.345972     -6.068093      2.404902
  C      -4.549697     -6.453606      1.603034
  C      -5.805994     -6.414861      2.468909
  N      -5.787116     -5.213797      3.291738
  Mo     -3.981025     -4.365353      3.744464
  N      -3.258424     -5.734017      4.988432
  C      -2.275231     -6.688199      4.523628
  C      -2.853955     -7.222849      3.217546
  H      -2.162641     -7.510472      5.247781
  H      -1.277906     -6.234078      4.372865
  H      -3.710966     -7.867713      3.448745
  H      -2.120839     -7.802784      2.634337
  H      -6.684764     -6.419726      1.800772
  H      -5.880178     -7.324517      3.097938
  H      -4.645742     -5.730529      0.783336
  H      -4.399548     -7.455249      1.166410
  H      -1.647380     -3.593271      0.889831
  H      -3.073886     -4.211450      0.036982
  H      -1.342968     -5.532099      2.165823
  H      -2.062731     -6.269213      0.710742
  C      -3.870515     -2.223597      1.889093
  C      -2.942060     -1.175619      1.680016
  C      -3.338976      0.148726      1.809731
  C      -4.646165      0.435491      2.200716
  F      -4.989721      1.731157      2.378251
  C      -5.607889     -0.564020      2.376069
  C      -6.997413     -0.314038      2.865564
  O      -7.914253     -1.078009      2.614800
  C      -7.283529      0.940739      3.726461
  O      -8.156940      1.716970      3.383728
  C      -6.424631      1.118100      4.958606
  O      -5.576963      0.326859      5.331985
  Cl     -6.724649      2.640055      5.803830
  C      -5.215848     -1.892706      2.138193
  C      -6.997211     -4.782287      3.872539
  C      -8.275355     -5.364514      3.963378
  C      -9.236009     -4.721907      4.762329
  C      -8.957030     -3.569419      5.499378
  F      -9.920823     -3.096749      6.320699
  C      -7.686425     -2.948954      5.452123
  C      -7.364783     -1.711676      6.296685
  O      -8.181953     -0.794926      6.236354
  C      -6.083180     -1.505779      7.198869
  O      -5.076927     -2.244108      7.330311
  C      -6.115644     -0.209286      7.983625
  O      -7.033321      0.482398      8.294505
  Cl     -4.424053      0.207821      8.590939
  C      -6.830101     -3.592794      4.573547
  C      -3.578847     -5.572950      6.343547
  C      -2.569500     -5.383195      7.318891
  C      -2.899577     -5.126047      8.642992
  C      -4.241269     -5.046020      9.005654
  F      -4.543866     -4.775752     10.294263
  C      -5.271331     -5.263437      8.084606
  C      -6.701704     -5.221322      8.442187
  O      -7.601139     -5.521938      7.666507
  C      -7.204058     -4.848299      9.850426
  O      -7.501338     -5.709954     10.646322
  C      -7.421487     -3.348448     10.138251
  O      -6.711046     -2.480633      9.720035
  Cl     -8.810074     -3.051269     11.202830
  C      -4.919478     -5.543494      6.752002
  H      -1.902648     -1.404466      1.443666
  H      -2.638558      0.969165      1.652233
  H      -5.978507     -2.672264      2.171567
  H      -8.538180     -6.297152      3.461483
  H     -10.231561     -5.154892      4.867078
  H      -5.845865     -3.225912      4.386243
  H      -1.520064     -5.430888      7.024630
  H      -2.131202     -4.971287      9.400409
  H      -5.719531     -5.767370      6.045406
  N      -4.502404     -2.612622      5.105791
  H      -5.232869     -2.805234      5.797304
  H      -4.817363     -1.797233      4.561628
  H      -3.857961     -2.170039      5.782165
  N      -2.034304     -3.557138      4.168233
  N      -1.023877     -3.120924      4.388739
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8106.964559677003
  N      -3.471477     -3.561481      1.972326
  C      -2.577057     -4.178107      1.017727
  C      -2.248374     -5.575654      1.535569
  N      -3.352578     -6.069541      2.403498
  C      -4.561494     -6.448529      1.607783
  C      -5.811592     -6.401330      2.480808
  N      -5.786873     -5.196573      3.299554
  Mo     -3.967031     -4.357039      3.739227
  N      -3.256820     -5.727380      4.987361
  C      -2.280686     -6.688946      4.522089
  C      -2.866632     -7.224320      3.219694
  H      -2.169306     -7.509924      5.247948
  H      -1.281296     -6.240917      4.366902
  H      -3.728733     -7.860514      3.456148
  H      -2.140681     -7.813873      2.637096
  H      -6.694030     -6.407530      1.817404
  H      -5.885923     -7.308748      3.113298
  H      -4.657029     -5.725679      0.787752
  H      -4.419752     -7.451481      1.171149
  H      -1.640373     -3.609142      0.878414
  H      -3.072850     -4.219037      0.030202
  H      -1.346713     -5.546726      2.159632
  H      -2.072526     -6.282482      0.707610
  C      -3.856459     -2.222046      1.879837
  C      -2.924809     -1.177955      1.667045
  C      -3.317709      0.147616      1.797859
  C      -4.623155      0.439137      2.192558
  F      -4.961543      1.736024      2.370809
  C      -5.587371     -0.557032      2.372501
  C      -6.978327     -0.303852      2.858450
  O      -7.894192     -1.068754      2.607017
  C      -7.269297      0.959449      3.704589
  O      -8.137255      1.735507      3.347032
  C      -6.419203      1.142731      4.940162
  O      -5.581245      0.346988      5.325945
  Cl     -6.709876      2.674650      5.770391
  C      -5.199352     -1.886617      2.135686
  C      -6.999880     -4.770592      3.878203
  C      -8.269990     -5.369108      3.974350
  C      -9.237009     -4.737333      4.774271
  C      -8.969731     -3.579917      5.507020
  F      -9.936097     -3.114642      6.329744
  C      -7.706612     -2.944678      5.455584
  C      -7.395654     -1.706210      6.292806
  O      -8.214004     -0.790309      6.230293
  C      -6.125553     -1.500978      7.202409
  O      -5.114333     -2.231165      7.345065
  C      -6.171395     -0.209914      7.999690
  O      -7.096545      0.469107      8.316202
  Cl     -4.484524      0.223218      8.609036
  C      -6.843174     -3.578235      4.578689
  C      -3.574919     -5.564540      6.343353
  C      -2.564043     -5.376697      7.317147
  C      -2.891927     -5.121815      8.642312
  C      -4.232916     -5.043219      9.007541
  F      -4.532835     -4.776391     10.297549
  C      -5.264486     -5.257333      8.087348
  C      -6.694176     -5.226799      8.449264
  O      -7.594833     -5.523807      7.673736
  C      -7.191750     -4.882131      9.866150
  O      -7.462507     -5.758815     10.654763
  C      -7.438085     -3.389929     10.169381
  O      -6.752484     -2.505951      9.744295
  Cl     -8.812686     -3.128659     11.261015
  C      -4.914900     -5.531185      6.753177
  H      -1.886718     -1.410475      1.428235
  H      -2.615428      0.966098      1.638033
  H      -5.962384     -2.665349      2.179069
  H      -8.522268     -6.306431      3.475717
  H     -10.226569     -5.183007      4.882751
  H      -5.858686     -3.214438      4.384575
  H      -1.515008     -5.424071      7.021207
  H      -2.122207     -4.968698      9.398756
  H      -5.716400     -5.748369      6.046110
  N      -4.478397     -2.597347      5.093174
  H      -5.214498     -2.786752      5.786871
  H      -4.791492     -1.783268      4.546871
  H      -3.828464     -2.158543      5.768084
  N      -2.015122     -3.571265      4.144694
  N      -1.003086     -3.141808      4.357584
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8106.972352334121
  N      -3.460225     -3.561432      1.963797
  C      -2.571690     -4.187711      1.009857
  C      -2.252571     -5.586370      1.531893
  N      -3.359273     -6.070132      2.402794
  C      -4.573364     -6.441523      1.612626
  C      -5.817779     -6.384826      2.492152
  N      -5.786526     -5.176365      3.306495
  Mo     -3.952546     -4.347043      3.733750
  N      -3.256649     -5.719332      4.987033
  C      -2.288313     -6.689397      4.522161
  C      -2.881109     -7.225232      3.223128
  H      -2.179359     -7.508710      5.250326
  H      -1.286498     -6.248287      4.362620
  H      -3.748846     -7.851943      3.464466
  H      -2.162533     -7.825028      2.641705
  H      -6.703682     -6.391658      1.833225
  H      -5.892940     -7.289778      3.128374
  H      -4.667548     -5.718833      0.792231
  H      -4.440634     -7.445909      1.176144
  H      -1.630791     -3.626303      0.867237
  H      -3.069247     -4.227631      0.023202
  H      -1.349971     -5.562253      2.154715
  H      -2.081960     -6.296734      0.705710
  C      -3.840444     -2.220357      1.868402
  C      -2.905941     -1.179146      1.653925
  C      -3.295511      0.147481      1.785127
  C      -4.600550      0.442952      2.178547
  F      -4.935418      1.740870      2.355718
  C      -5.568025     -0.550336      2.356415
  C      -6.962804     -0.294477      2.830343
  O      -7.876810     -1.058655      2.569710
  C      -7.259279      0.964184      3.681235
  O      -8.120889      1.746036      3.320837
  C      -6.425751      1.127406      4.930281
  O      -5.600339      0.318800      5.316650
  Cl     -6.721967      2.646062      5.783154
  C      -5.182297     -1.881285      2.123830
  C      -7.001436     -4.753645      3.883492
  C      -8.264198     -5.366593      3.984757
  C      -9.236802     -4.743886      4.785073
  C      -8.979855     -3.581814      5.513222
  F      -9.948623     -3.122165      6.336698
  C      -7.723615     -2.933874      5.458133
  C      -7.422508     -1.693195      6.288928
  O      -8.240603     -0.776648      6.220868
  C      -6.165698     -1.491920      7.205536
  O      -5.152165     -2.218705      7.354024
  C      -6.222116     -0.210303      8.019474
  O      -7.153430      0.456900      8.342942
  Cl     -4.539550      0.231493      8.635235
  C      -6.853296     -3.558585      4.583016
  C      -3.572937     -5.553964      6.343698
  C      -2.559959     -5.368549      7.315633
  C      -2.884603     -5.115944      8.642104
  C      -4.224730     -5.038312      9.010500
  F      -4.521215     -4.774619     10.302027
  C      -5.258408     -5.248504      8.091630
  C      -6.687096     -5.228082      8.458579
  O      -7.589974     -5.518806      7.683260
  C      -7.179002     -4.912567      9.884032
  O      -7.424272     -5.803739     10.664457
  C      -7.451954     -3.428339     10.204091
  O      -6.790295     -2.529077      9.773536
  Cl     -8.809717     -3.202336     11.324212
  C      -4.912009     -5.516235      6.755543
  H      -1.868184     -1.414646      1.416256
  H      -2.590958      0.964267      1.625864
  H      -5.945676     -2.659393      2.172720
  H      -8.507108     -6.308146      3.489358
  H     -10.221091     -5.200476      4.897019
  H      -5.868100     -3.197680      4.382580
  H      -1.511492     -5.416329      7.017354
  H      -2.112982     -4.964872      9.397157
  H      -5.715459     -5.726529      6.048554
  N      -4.451045     -2.578751      5.080337
  H      -5.193645     -2.764379      5.774097
  H      -4.760940     -1.764030      4.533036
  H      -3.793002     -2.147199      5.752476
  N      -1.995915     -3.585697      4.121689
  N      -0.977654     -3.162087      4.328185
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8106.979520701979
  N      -3.450806     -3.561951      1.955874
  C      -2.568275     -4.196711      1.001936
  C      -2.256871     -5.596215      1.528033
  N      -3.365134     -6.070784      2.402222
  C      -4.583769     -6.435217      1.617192
  C      -5.822615     -6.370849      2.502877
  N      -5.785841     -5.159192      3.313094
  Mo     -3.939230     -4.338263      3.729118
  N      -3.256653     -5.712667      4.986776
  C      -2.295222     -6.690189      4.522223
  C      -2.894003     -7.226209      3.226107
  H      -2.188167     -7.507835      5.252494
  H      -1.291560     -6.254920      4.358464
  H      -3.766668     -7.844387      3.471693
  H      -2.182155     -7.835014      2.645783
  H      -6.711869     -6.378768      1.848451
  H      -5.897531     -7.273539      3.142542
  H      -4.677374     -5.712268      0.796936
  H      -4.458963     -7.440533      1.180407
  H      -1.623891     -3.641972      0.855795
  H      -3.068134     -4.235899      0.016481
  H      -1.353014     -5.576034      2.149052
  H      -2.091457     -6.309699      0.703419
  C      -3.827367     -2.219586      1.859908
  C      -2.890157     -1.181530      1.642893
  C      -3.276362      0.146138      1.775312
  C      -4.580304      0.445025      2.171291
  F      -4.911711      1.743532      2.350028
  C      -5.549834     -0.545841      2.351494
  C      -6.946026     -0.287994      2.820402
  O      -7.859372     -1.052282      2.557754
  C      -7.248165      0.976428      3.660138
  O      -8.104089      1.758984      3.287969
  C      -6.424345      1.141262      4.914869
  O      -5.606876      0.328959      5.309504
  Cl     -6.717113      2.665061      5.759838
  C      -5.167226     -1.877223      2.119840
  C      -7.002022     -4.739908      3.889364
  C      -8.256981     -5.367882      3.995161
  C      -9.235380     -4.754950      4.795654
  C      -8.989305     -3.588127      5.519096
  F      -9.961160     -3.134193      6.342485
  C      -7.740604     -2.927032      5.460590
  C      -7.451315     -1.682217      6.284064
  O      -8.269892     -0.765888      6.207317
  C      -6.208649     -1.485334      7.205767
  O      -5.194888     -2.210880      7.356004
  C      -6.274094     -0.213568      8.035353
  O      -7.211580      0.440461      8.368023
  Cl     -4.594773      0.238342      8.653065
  C      -6.862398     -3.542084      4.587841
  C      -3.571636     -5.545326      6.343873
  C      -2.556397     -5.361845      7.313709
  C      -2.877585     -5.112334      8.641601
  C      -4.216913     -5.036515      9.013235
  F      -4.510194     -4.775850     10.306109
  C      -5.252625     -5.243260      8.095843
  C      -6.680037     -5.232078      8.467617
  O      -7.585575     -5.514584      7.692398
  C      -7.166117     -4.944265      9.900455
  O      -7.386617     -5.847968     10.673423
  C      -7.464528     -3.468086     10.235400
  O      -6.828102     -2.554794      9.797115
  Cl     -8.804807     -3.274982     11.382122
  C      -4.909580     -5.504712      6.757902
  H      -1.853445     -1.420014      1.403501
  H      -2.570137      0.961236      1.614770
  H      -5.930676     -2.654753      2.175958
  H      -8.489871     -6.313297      3.502523
  H     -10.214154     -5.222491      4.910708
  H      -5.877559     -3.182260      4.381908
  H      -1.508677     -5.409049      7.012652
  H      -2.104107     -4.962836      9.395040
  H      -5.714975     -5.708426      6.051194
  N      -4.425586     -2.561210      5.067473
  H      -5.173746     -2.742830      5.759535
  H      -4.732809     -1.745718      4.520578
  H      -3.758382     -2.138987      5.734741
  N      -1.979512     -3.599753      4.100875
  N      -0.957855     -3.182427      4.300947
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8106.986171669426
  N      -3.440527     -3.562566      1.947740
  C      -2.563782     -4.206006      0.994426
  C      -2.260740     -5.606234      1.525045
  N      -3.370881     -6.070911      2.402301
  C      -4.593949     -6.427645      1.621893
  C      -5.827625     -6.355324      2.513119
  N      -5.784859     -5.140738      3.319190
  Mo     -3.925973     -4.329029      3.724874
  N      -3.257520     -5.705765      4.987113
  C      -2.303329     -6.691174      4.523329
  C      -2.907696     -7.226947      3.229803
  H      -2.198800     -7.507101      5.255821
  H      -1.297678     -6.262102      4.355562
  H      -3.785488     -7.836355      3.479006
  H      -2.202464     -7.844739      2.650918
  H      -6.719968     -6.363798      1.862890
  H      -5.902763     -7.255732      3.156176
  H      -4.686463     -5.704182      0.801967
  H      -4.477341     -7.433806      1.184681
  H      -1.615783     -3.658229      0.844976
  H      -3.065603     -4.244780      0.010020
  H      -1.355751     -5.590143      2.144437
  H      -2.100727     -6.322981      0.702138
  C      -3.813601     -2.218996      1.850609
  C      -2.874048     -1.183322      1.632462
  C      -3.257436      0.145211      1.765081
  C      -4.561097      0.447167      2.160002
  F      -4.889786      1.746243      2.338580
  C      -5.533255     -0.541410      2.338637
  C      -6.932104     -0.280547      2.797565
  O      -7.844319     -1.044442      2.529515
  C      -7.238808      0.981780      3.638776
  O      -8.089171      1.768491      3.262881
  C      -6.429223      1.133632      4.904362
  O      -5.620344      0.313876      5.301314
  Cl     -6.730091      2.648459      5.762747
  C      -5.152655     -1.873891      2.110216
  C      -7.001443     -4.723341      3.895174
  C      -8.249370     -5.364581      4.005025
  C      -9.233255     -4.760377      4.804874
  C      -8.997048     -3.589040      5.523320
  F      -9.972068     -3.139268      6.345672
  C      -7.755261     -2.916622      5.461970
  C      -7.478298     -1.667212      6.277785
  O      -8.295871     -0.750012      6.189097
  C      -6.250641     -1.477998      7.205236
  O      -5.238733     -2.205732      7.353397
  C      -6.324020     -0.217924      8.052348
  O      -7.267088      0.423572      8.393551
  Cl     -4.648123      0.239235      8.674731
  C      -6.868912     -3.522889      4.592364
  C      -3.571431     -5.535994      6.344455
  C      -2.553479     -5.354776      7.311873
  C      -2.870620     -5.108275      8.641248
  C      -4.208993     -5.033755      9.016473
  F      -4.498710     -4.775759     10.310663
  C      -5.247158     -5.236633      8.100915
  C      -6.672971     -5.232941      8.478078
  O      -7.582095     -5.505212      7.703328
  C      -7.152069     -4.973240      9.918026
  O      -7.348925     -5.889034     10.682819
  C      -7.473862     -3.505497     10.268685
  O      -6.862072     -2.578792      9.823920
  Cl     -8.793383     -3.344572     11.443722
  C      -4.908126     -5.492160      6.760936
  H      -1.837768     -1.424300      1.393725
  H      -2.549329      0.958745      1.604902
  H      -5.916314     -2.650865      2.170526
  H      -8.472983     -6.313390      3.514880
  H     -10.207127     -5.237423      4.922501
  H      -5.884354     -3.163673      4.381820
  H      -1.506681     -5.401848      7.007569
  H      -2.095010     -4.960562      9.392831
  H      -5.715765     -5.689133      6.054886
  N      -4.398093     -2.542468      5.055842
  H      -5.151375     -2.719169      5.745011
  H      -4.701735     -1.724773      4.510850
  H      -3.720056     -2.132473      5.717491
  N      -1.963456     -3.613571      4.082105
  N      -0.937674     -3.203084      4.276406
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8106.992360844484
  N      -3.431746     -3.563676      1.940021
  C      -2.560718     -4.214794      0.986911
  C      -2.264662     -5.615502      1.521904
  N      -3.376028     -6.070997      2.402402
  C      -4.603098     -6.420393      1.626191
  C      -5.831831     -6.341296      2.522580
  N      -5.783599     -5.124151      3.324802
  Mo     -3.913830     -4.320835      3.721260
  N      -3.258686     -5.699963      4.987473
  C      -2.311065     -6.692491      4.524410
  C      -2.920267     -7.227747      3.233038
  H      -2.208709     -7.506838      5.258880
  H      -1.303738     -6.268872      4.352903
  H      -3.802674     -7.829208      3.485156
  H      -2.220965     -7.853512      2.655555
  H      -6.727081     -6.350480      1.876365
  H      -5.906743     -7.239620      3.168760
  H      -4.694894     -5.696016      0.807009
  H      -4.493965     -7.427051      1.188102
  H      -1.609620     -3.673259      0.833994
  H      -3.064734     -4.253492      0.003681
  H      -1.358338     -5.602871      2.139349
  H      -2.109936     -6.335261      0.700567
  C      -3.802040     -2.219109      1.843123
  C      -2.860305     -1.185806      1.623674
  C      -3.241085      0.143492      1.757248
  C      -4.544164      0.447995      2.153161
  F      -4.870148      1.747426      2.333110
  C      -5.518227     -0.538741      2.332249
  C      -6.918623     -0.275857      2.785030
  O      -7.830275     -1.039372      2.513891
  C      -7.230057      0.989989      3.618716
  O      -8.074812      1.778399      3.233849
  C      -6.430924      1.140302      4.890860
  O      -5.627639      0.318234      5.293682
  Cl     -6.733819      2.656029      5.746929
  C      -5.139869     -1.871683      2.104931
  C      -7.000143     -4.708505      3.901039
  C      -8.241134     -5.362641      4.014178
  C      -9.230986     -4.767395      4.812651
  C      -9.004982     -3.591437      5.525928
  F      -9.983779     -3.145324      6.346174
  C      -7.770159     -2.907963      5.462237
  C      -7.506813     -1.652952      6.269347
  O      -8.322634     -0.734697      6.166676
  C      -6.293656     -1.472584      7.202457
  O      -5.284934     -2.204456      7.345494
  C      -6.373137     -0.224415      8.066812
  O      -7.321437      0.404366      8.417367
  Cl     -4.700108      0.235860      8.692726
  C      -6.874602     -3.505314      4.596851
  C      -3.571665     -5.528087      6.345055
  C      -2.550783     -5.348869      7.309824
  C      -2.863611     -5.105674      8.640761
  C      -4.200944     -5.032697      9.019819
  F      -4.486974     -4.777078     10.315262
  C      -5.241732     -5.231996      8.106382
  C      -6.665762     -5.234463      8.489188
  O      -7.578992     -5.494961      7.715136
  C      -7.137467     -5.001552      9.935476
  O      -7.311435     -5.928221     10.692409
  C      -7.481536     -3.542404     10.300936
  O      -6.895917     -2.602996      9.848053
  Cl     -8.779714     -3.411947     11.502775
  C      -4.907039     -5.481839      6.764301
  H      -1.824752     -1.429131      1.384065
  H      -2.531519      0.955676      1.596681
  H      -5.903601     -2.648153      2.169958
  H      -8.455080     -6.314558      3.526000
  H     -10.200036     -5.253682      4.932146
  H      -5.890575     -3.145315      4.382687
  H      -1.505020     -5.395303      7.001898
  H      -2.085785     -4.959428      9.390316
  H      -5.717044     -5.672303      6.059196
  N      -4.371018     -2.524461      5.045089
  H      -5.128810     -2.695612      5.731437
  H      -4.671099     -1.703830      4.503121
  H      -3.680669     -2.128347      5.700175
  N      -1.948972     -3.626526      4.065991
  N      -0.918427     -3.222613      4.255353
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8106.998111380543
  N      -3.423078     -3.564938      1.932724
  C      -2.557559     -4.223379      0.979992
  C      -2.268451     -5.624440      1.519295
  N      -3.381005     -6.070681      2.402935
  C      -4.611954     -6.412378      1.630609
  C      -5.835896     -6.326551      2.531850
  N      -5.781817     -5.107076      3.330390
  Mo     -3.902053     -4.312764      3.718318
  N      -3.260212     -5.694413      4.988162
  C      -2.319197     -6.694025      4.525948
  C      -2.932872     -7.228371      3.236436
  H      -2.219217     -7.506925      5.262247
  H      -1.310203     -6.275853      4.350999
  H      -3.819806     -7.822088      3.490875
  H      -2.239195     -7.861672      2.660448
  H      -6.733902     -6.336038      1.889500
  H      -5.910834     -7.222825      3.181018
  H      -4.702837     -5.686776      0.812443
  H      -4.510357     -7.419334      1.191350
  H      -1.603484     -3.687973      0.823746
  H      -3.063577     -4.262175     -0.002144
  H      -1.360832     -5.615222      2.134841
  H      -2.119061     -6.347165      0.699550
  C      -3.790837     -2.219445      1.835770
  C      -2.847284     -1.187884      1.615994
  C      -3.225965      0.141988      1.749690
  C      -4.528990      0.448724      2.144222
  F      -4.852745      1.748536      2.324324
  C      -5.505119     -0.536309      2.321568
  C      -6.907730     -0.270599      2.765502
  O      -7.818320     -1.034003      2.490319
  C      -7.222598      0.994315      3.599107
  O      -8.062048      1.786349      3.210090
  C      -6.435643      1.135446      4.879692
  O      -5.638035      0.309102      5.285018
  Cl     -6.747023      2.644220      5.745074
  C      -5.128216     -1.870129      2.096856
  C      -6.997706     -4.692341      3.907269
  C      -8.232343     -5.358129      4.023088
  C      -9.228413     -4.771471      4.819248
  C      -9.012358     -3.591014      5.527127
  F      -9.995235     -3.147426      6.344207
  C      -7.784031     -2.897636      5.461777
  C      -7.534716     -1.637029      6.259697
  O      -8.346619     -0.716420      6.141663
  C      -6.335087     -1.467545      7.199120
  O      -5.330696     -2.205682      7.334586
  C      -6.419267     -0.232077      8.081241
  O      -7.372308      0.385175      8.439620
  Cl     -4.749135      0.229039      8.710834
  C      -6.878437     -3.486494      4.601672
  C      -3.572261     -5.520269      6.345906
  C      -2.548341     -5.343351      7.307941
  C      -2.856803     -5.103315      8.640392
  C      -4.193061     -5.031279      9.023218
  F      -4.475425     -4.777535     10.319799
  C      -5.236545     -5.226769      8.111951
  C      -6.658753     -5.233531      8.500275
  O      -7.576419     -5.480689      7.726993
  C      -7.122783     -5.027130      9.952356
  O      -7.275256     -5.964301     10.700770
  C      -7.487768     -3.576887     10.332767
  O      -6.927692     -2.625386      9.873123
  Cl     -8.761640     -3.476017     11.562654
  C      -4.906316     -5.471413      6.767866
  H      -1.812074     -1.433139      1.376970
  H      -2.514967      0.953000      1.589685
  H      -5.892160     -2.646080      2.164703
  H      -8.436808     -6.312785      3.536485
  H     -10.192989     -5.266234      4.939804
  H      -5.894746     -3.125118      4.384838
  H      -1.503685     -5.389393      6.996320
  H      -2.076790     -4.958649      9.387936
  H      -5.718715     -5.655252      6.063793
  N      -4.342084     -2.506486      5.036243
  H      -5.103964     -2.670832      5.720818
  H      -4.637742     -1.681824      4.498415
  H      -3.638198     -2.126355      5.684191
  N      -1.934490     -3.638931      4.052220
  N      -0.900618     -3.243109      4.236856
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.003443138128
  N      -3.416045     -3.566632      1.926067
  C      -2.555813     -4.231346      0.973258
  C      -2.272329     -5.632541      1.516510
  N      -3.385500     -6.070292      2.403456
  C      -4.620028     -6.404710      1.634736
  C      -5.839276     -6.312971      2.540641
  N      -5.779637     -5.091335      3.335776
  Mo     -3.891409     -4.305553      3.715982
  N      -3.261860     -5.689674      4.988797
  C      -2.326785     -6.695607      4.527332
  C      -2.944310     -7.228955      3.239352
  H      -2.228799     -7.507234      5.265230
  H      -1.316364     -6.282201      4.349231
  H      -3.835248     -7.815806      3.495581
  H      -2.255551     -7.868820      2.664739
  H      -6.739955     -6.322805      1.902056
  H      -5.913962     -7.207332      3.192624
  H      -4.710306     -5.677545      0.817918
  H      -4.525408     -7.411693      1.193876
  H      -1.599276     -3.701244      0.813571
  H      -3.064006     -4.270486     -0.007712
  H      -1.363266     -5.626150      2.129933
  H      -2.128063     -6.358040      0.698246
  C      -3.781853     -2.220381      1.829815
  C      -2.836645     -1.190458      1.609670
  C      -3.213482      0.139890      1.743937
  C      -4.516344      0.448406      2.138368
  F      -4.837944      1.748521      2.319440
  C      -5.493973     -0.535290      2.315317
  C      -6.898155     -0.267664      2.753223
  O      -7.808164     -1.030539      2.474677
  C      -7.216135      0.999807      3.581087
  O      -8.050100      1.794196      3.184829
  C      -6.438109      1.138399      4.866879
  O      -5.643757      0.310718      5.275411
  Cl     -6.752002      2.646553      5.732572
  C      -5.118549     -1.869516      2.091807
  C      -6.994713     -4.677570      3.913609
  C      -8.223161     -5.354647      4.031256
  C      -9.226168     -4.776707      4.824125
  C      -9.020639     -3.591564      5.526341
  F     -10.008220     -3.149943      6.339150
  C      -7.798772     -2.888547      5.459961
  C      -7.563797     -1.621824      6.247838
  O      -8.370452     -0.698391      6.114316
  C      -6.376036     -1.463479      7.193958
  O      -5.376670     -2.208883      7.320100
  C      -6.462836     -0.240871      8.093187
  O      -7.420240      0.364995      8.459918
  Cl     -4.795435      0.217781      8.727505
  C      -6.881962     -3.468939      4.606460
  C      -3.572905     -5.513589      6.346835
  C      -2.545901     -5.338951      7.306059
  C      -2.849964     -5.102198      8.640064
  C      -4.185107     -5.031039      9.026710
  F      -4.463740     -4.778817     10.324390
  C      -5.231351     -5.222899      8.117731
  C      -6.651773     -5.232366      8.511490
  O      -7.574043     -5.464977      7.739099
  C      -7.108331     -5.051043      9.968643
  O      -7.240379     -5.997836     10.708619
  C      -7.493046     -3.609719     10.363375
  O      -6.959856     -2.646862      9.895624
  Cl     -8.742882     -3.536617     11.619200
  C      -4.905657     -5.462723      6.771691
  H      -1.801905     -1.437476      1.370267
  H      -2.501408      0.949999      1.584024
  H      -5.882636     -2.644973      2.162760
  H      -8.417703     -6.311874      3.545809
  H     -10.186339     -5.279889      4.944878
  H      -5.898530     -3.105021      4.387985
  H      -1.502358     -5.384316      6.990641
  H      -2.067754     -4.958955      9.385593
  H      -5.720444     -5.640201      6.068773
  N      -4.312864     -2.489192      5.028819
  H      -5.078546     -2.645624      5.713158
  H      -4.603744     -1.659822      4.495751
  H      -3.594281     -2.126220      5.668919
  N      -1.920723     -3.650364      4.040764
  N      -0.881715     -3.262369      4.221568
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.008362764985
  N      -3.409611     -3.568516      1.920362
  C      -2.554430     -4.238816      0.967309
  C      -2.276207     -5.640126      1.514003
  N      -3.389798     -6.069719      2.404215
  C      -4.627830     -6.396679      1.638948
  C      -5.842327     -6.299174      2.549432
  N      -5.776747     -5.075570      3.341434
  Mo     -3.881256     -4.298781      3.714458
  N      -3.263471     -5.685576      4.989543
  C      -2.334214     -6.697546      4.528713
  C      -2.955332     -7.229550      3.242022
  H      -2.238253     -7.508125      5.267944
  H      -1.322420     -6.288767      4.347773
  H      -3.850030     -7.809980      3.499600
  H      -2.271139     -7.875346      2.668648
  H      -6.745659     -6.308907      1.914656
  H      -5.916896     -7.191666      3.204075
  H      -4.717472     -5.667623      0.823786
  H      -4.540206     -7.403445      1.196121
  H      -1.595702     -3.713627      0.804332
  H      -3.064758     -4.278213     -0.012511
  H      -1.365693     -5.636493      2.125270
  H      -2.137059     -6.368214      0.697131
  C      -3.773756     -2.221551      1.824614
  C      -2.827181     -1.192780      1.604786
  C      -3.202487      0.137916      1.738721
  C      -4.505559      0.448025      2.131270
  F      -4.825385      1.748522      2.312089
  C      -5.484701     -0.534377      2.306674
  C      -6.890810     -0.263972      2.736931
  O      -7.799898     -1.026819      2.455271
  C      -7.210741      1.003426      3.563848
  O      -8.039878      1.801035      3.163615
  C      -6.442060      1.135298      4.855467
  O      -5.651048      0.304982      5.265187
  Cl     -6.764078      2.637034      5.729631
  C      -5.110286     -1.869399      2.085629
  C      -6.990654     -4.662454      3.920543
  C      -8.213378     -5.349959      4.039254
  C      -9.223706     -4.780478      4.827867
  C      -9.028741     -3.590736      5.524199
  F     -10.021412     -3.150154      6.331664
  C      -7.812959     -2.879010      5.457534
  C      -7.592094     -1.606358      6.234953
  O      -8.391411     -0.679023      6.085661
  C      -6.415084     -1.459871      7.188544
  O      -5.421352     -2.213630      7.304414
  C      -6.503497     -0.250366      8.104293
  O      -7.464787      0.346599      8.476235
  Cl     -4.838799      0.206290      8.742028
  C      -6.884123     -3.451200      4.611829
  C      -3.573403     -5.507631      6.347865
  C      -2.543440     -5.335719      7.304389
  C      -2.843363     -5.102029      8.639839
  C      -4.177448     -5.030905      9.029922
  F      -4.452580     -4.779639     10.328543
  C      -5.226327     -5.218865      8.123049
  C      -6.645118     -5.228904      8.521667
  O      -7.571984     -5.445838      7.750151
  C      -7.094442     -5.071969      9.983273
  O      -7.207704     -6.028066     10.714217
  C      -7.497935     -3.639770     10.392134
  O      -6.990504     -2.666185      9.918044
  Cl     -8.720236     -3.593592     11.675674
  C      -4.904939     -5.454555      6.775324
  H      -1.792662     -1.441292      1.365989
  H      -2.489405      0.947232      1.579371
  H      -5.874701     -2.644286      2.158468
  H      -8.398053     -6.309457      3.554668
  H     -10.179697     -5.291615      4.947950
  H      -5.900956     -3.084148      4.392818
  H      -1.500989     -5.380689      6.985406
  H      -2.059127     -4.960423      9.383526
  H      -5.721944     -5.625573      6.073416
  N      -4.282167     -2.472716      5.023990
  H      -5.050974     -2.619619      5.709866
  H      -4.567474     -1.638021      4.496488
  H      -3.548402     -2.128399      5.655664
  N      -1.906669     -3.661571      4.031264
  N      -0.864376     -3.283147      4.208207
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.012846785026
  N      -3.404829     -3.570805      1.915468
  C      -2.554494     -4.245604      0.961571
  C      -2.280268     -5.646920      1.511139
  N      -3.393685     -6.069198      2.404863
  C      -4.635095     -6.389099      1.643036
  C      -5.844747     -6.286414      2.558158
  N      -5.773294     -5.060916      3.347251
  Mo     -3.872043     -4.292811      3.713505
  N      -3.264762     -5.682301      4.990093
  C      -2.340717     -6.699561      4.529674
  C      -2.965061     -7.230197      3.244067
  H      -2.246396     -7.509277      5.270007
  H      -1.327741     -6.294840      4.346111
  H      -3.862968     -7.805094      3.502724
  H      -2.284833     -7.880999      2.671652
  H      -6.750793     -6.295984      1.927303
  H      -5.918926     -7.177109      3.215376
  H      -4.724443     -5.657879      0.829807
  H      -4.554087     -7.395426      1.197876
  H      -1.594101     -3.724452      0.795186
  H      -3.067231     -4.285309     -0.016971
  H      -1.368114     -5.645560      2.119973
  H      -2.146091     -6.377383      0.695519
  C      -3.767886     -2.223275      1.820720
  C      -2.820150     -1.195505      1.601099
  C      -3.194191      0.135461      1.734908
  C      -4.497451      0.446707      2.126490
  F      -4.815805      1.747530      2.307315
  C      -5.477552     -0.534761      2.301511
  C      -6.885165     -0.262420      2.726152
  O      -7.793746     -1.024695      2.441413
  C      -7.206951      1.007605      3.547700
  O      -8.031005      1.807430      3.140982
  C      -6.445157      1.137652      4.842938
  O      -5.654989      0.307201      5.253644
  Cl     -6.769231      2.638533      5.718164
  C      -5.104051     -1.870208      2.082097
  C      -6.985973     -4.648604      3.928001
  C      -8.203217     -5.346113      4.046975
  C      -9.221305     -4.784881      4.830505
  C      -9.037222     -3.590427      5.520707
  F     -10.035414     -3.150356      6.321949
  C      -7.827378     -2.870443      5.454223
  C      -7.619865     -1.591566      6.220728
  O      -8.411044     -0.660183      6.056183
  C      -6.452291     -1.456434      7.182042
  O      -5.464592     -2.218944      7.287197
  C      -6.540778     -0.259845      8.113040
  O      -7.505563      0.328154      8.491287
  Cl     -4.879130      0.189194      8.758919
  C      -6.885842     -3.434667      4.617457
  C      -3.573418     -5.502773      6.348847
  C      -2.540659     -5.333753      7.302809
  C      -2.836704     -5.103002      8.639660
  C      -4.169777     -5.031490      9.032944
  F      -4.441508     -4.780766     10.332426
  C      -5.221201     -5.215582      8.128072
  C      -6.638578     -5.224461      8.531005
  O      -7.569870     -5.424883      7.760327
  C      -7.081457     -5.090734      9.996365
  O      -7.176845     -6.055535     10.718230
  C      -7.503196     -3.667828     10.419069
  O      -7.024130     -2.683958      9.936808
  Cl     -8.700097     -3.647618     11.726792
  C      -4.903848     -5.447757      6.778849
  H      -1.785929     -1.445334      1.362177
  H      -2.480448      0.944242      1.575655
  H      -5.868685     -2.644589      2.157130
  H      -8.377900     -6.307755      3.563097
  H     -10.173222     -5.303837      4.949267
  H      -5.902961     -3.063507      4.398974
  H      -1.499215     -5.378301      6.980477
  H      -2.050543     -4.963043      9.381647
  H      -5.722898     -5.612543      6.077873
  N      -4.250896     -2.457163      5.021261
  H      -5.022115     -2.593046      5.710459
  H      -4.530203     -1.616771      4.499640
  H      -3.501303     -2.132267      5.643752
  N      -1.892796     -3.672339      4.023132
  N      -0.845328     -3.303462      4.196720
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.016869204110
  N      -3.400799     -3.573287      1.911765
  C      -2.555147     -4.251665      0.956564
  C      -2.284398     -5.653074      1.508204
  N      -3.397259     -6.068667      2.405571
  C      -4.642161     -6.381361      1.647400
  C      -5.846702     -6.273696      2.567413
  N      -5.768962     -5.046466      3.353888
  Mo     -3.863037     -4.287491      3.713402
  N      -3.265350     -5.680062      4.990525
  C      -2.346310     -6.702141      4.530185
  C      -2.973820     -7.231026      3.245484
  H      -2.253519     -7.511288      5.271268
  H      -1.332239     -6.301256      4.344255
  H      -3.874550     -7.801012      3.505001
  H      -2.297249     -7.886069      2.673630
  H      -6.755595     -6.282711      1.940763
  H      -5.920379     -7.162642      3.227067
  H      -4.731380     -5.647641      0.836445
  H      -4.567852     -7.386988      1.199502
  H      -1.593419     -3.734004      0.786917
  H      -3.070417     -4.291350     -0.020627
  H      -1.370491     -5.653951      2.114411
  H      -2.155232     -6.385591      0.693621
  C      -3.763207     -2.225246      1.817984
  C      -2.814738     -1.197918      1.599061
  C      -3.188032      0.133190      1.731797
  C      -4.491874      0.445241      2.120892
  F      -4.809430      1.746393      2.300455
  C      -5.472681     -0.535505      2.294982
  C      -6.882078     -0.260881      2.712775
  O      -7.789564     -1.023690      2.426057
  C      -7.205547      1.009865      3.532352
  O      -8.026130      1.811486      3.121844
  C      -6.449857      1.136720      4.830954
  O      -5.659962      0.305965      5.241499
  Cl     -6.783687      2.631164      5.713919
  C      -5.099403     -1.871626      2.078496
  C      -6.980087     -4.634776      3.936952
  C      -8.192378     -5.341346      4.055530
  C      -9.218127     -4.787785      4.833503
  C      -9.044486     -3.588914      5.517728
  F     -10.048273     -3.148767      6.312197
  C      -7.840081     -2.861699      5.451929
  C      -7.644281     -1.576914      6.207937
  O      -8.425859     -0.640655      6.028223
  C      -6.484994     -1.452883      7.176549
  O      -5.503724     -2.224631      7.271046
  C      -6.572794     -0.268623      8.121342
  O      -7.540071      0.315291      8.500767
  Cl     -4.913243      0.177375      8.769839
  C      -6.885868     -3.418378      4.624544
  C      -3.572725     -5.499112      6.349665
  C      -2.537749     -5.333513      7.301671
  C      -2.830911     -5.105340      8.639676
  C      -4.163239     -5.032421      9.035189
  F      -4.432353     -4.781658     10.335245
  C      -5.216635     -5.212406      8.131634
  C      -6.633120     -5.218137      8.537174
  O      -7.567989     -5.401610      7.766583
  C      -7.071307     -5.106737     10.005310
  O      -7.150612     -6.079917     10.717721
  C      -7.512957     -3.693685     10.440479
  O      -7.060492     -2.699714      9.953368
  Cl     -8.679718     -3.699857     11.775179
  C      -4.902309     -5.441859      6.781416
  H      -1.780582     -1.448668      1.360762
  H      -2.473838      0.941620      1.572852
  H      -5.864227     -2.645586      2.154968
  H      -8.357580     -6.304816      3.572225
  H     -10.166252     -5.313958      4.950407
  H      -5.903368     -3.042613      4.407628
  H      -1.497109     -5.377958      6.976797
  H      -2.043333     -4.967294      9.380502
  H      -5.722891     -5.600294      6.080822
  N      -4.217658     -2.443112      5.021744
  H      -4.990143     -2.566230      5.716299
  H      -4.490184     -1.596715      4.506443
  H      -3.451938     -2.138663      5.633996
  N      -1.878324     -3.683670      4.015911
  N      -0.827130     -3.325949      4.185726
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.020441667671
  N      -3.398337     -3.576114      1.908646
  C      -2.557150     -4.257031      0.951571
  C      -2.288644     -5.658425      1.504789
  N      -3.400284     -6.068195      2.406187
  C      -4.648738     -6.374192      1.652029
  C      -5.847971     -6.261959      2.577194
  N      -5.764077     -5.032921      3.361046
  Mo     -3.854664     -4.282750      3.713662
  N      -3.265088     -5.678384      4.990664
  C      -2.350399     -6.704492      4.530206
  C      -2.980857     -7.231781      3.246342
  H      -2.258700     -7.513182      5.271881
  H      -1.335429     -6.306892      4.342041
  H      -3.883781     -7.797823      3.506704
  H      -2.307385     -7.890154      2.674689
  H      -6.759828     -6.270553      1.954978
  H      -5.920692     -7.149112      3.239365
  H      -4.738274     -5.637897      0.843467
  H      -4.580864     -7.379001      1.201260
  H      -1.594610     -3.741963      0.778544
  H      -3.075250     -4.296734     -0.024112
  H      -1.372759     -5.661034      2.108019
  H      -2.164362     -6.392824      0.691139
  C      -3.760920     -2.227775      1.816119
  C      -2.812174     -1.200555      1.597619
  C      -3.185391      0.130531      1.729339
  C      -4.489856      0.442646      2.116798
  F      -4.807317      1.743981      2.295075
  C      -5.470627     -0.537958      2.291101
  C      -6.881405     -0.262303      2.704045
  O      -7.788163     -1.025029      2.414945
  C      -7.206467      1.010946      3.518579
  O      -8.023539      1.813631      3.102926
  C      -6.454119      1.138106      4.818659
  O      -5.660905      0.309802      5.227252
  Cl     -6.788838      2.632639      5.701488
  C      -5.097026     -1.874286      2.076997
  C      -6.973589     -4.621919      3.946949
  C      -8.181355     -5.336804      4.064541
  C      -9.214698     -4.790155      4.836429
  C      -9.051236     -3.586945      5.514676
  F     -10.060737     -3.146363      6.301925
  C      -7.851947     -2.853196      5.449781
  C      -7.666152     -1.562388      6.195481
  O      -8.438578     -0.621804      6.001389
  C      -6.513922     -1.448090      7.170572
  O      -5.539198     -2.229016      7.255082
  C      -6.599876     -0.275088      8.127230
  O      -7.569274      0.302387      8.512226
  Cl     -4.943569      0.155416      8.790267
  C      -6.885248     -3.402954      4.632202
  C      -3.571129     -5.496116      6.350272
  C      -2.534341     -5.334080      7.300728
  C      -2.825227     -5.108240      8.639744
  C      -4.156913     -5.033540      9.037040
  F      -4.423781     -4.782523     10.337541
  C      -5.211963     -5.209489      8.134469
  C      -6.627842     -5.210707      8.541700
  O      -7.565759     -5.376602      7.770869
  C      -7.062907     -5.120523     10.011741
  O      -7.125957     -6.101262     10.715260
  C      -7.524428     -3.717505     10.458678
  O      -7.105187     -2.714030      9.961457
  Cl     -8.669097     -3.749147     11.812055
  C      -4.900056     -5.436742      6.783466
  H      -1.778072     -1.451770      1.359378
  H      -2.471276      0.939012      1.570218
  H      -5.861633     -2.648165      2.155411
  H      -8.337494     -6.302046      3.582013
  H     -10.159275     -5.323091      4.951195
  H      -5.903207     -3.021830      4.417808
  H      -1.494327     -5.378567      6.973860
  H      -2.036483     -4.972200      9.379714
  H      -5.721851     -5.589161      6.083025
  N      -4.183498     -2.430132      5.024275
  H      -4.956022     -2.538881      5.725830
  H      -4.448606     -1.577727      4.515035
  H      -3.401278     -2.146365      5.625028
  N      -1.863930     -3.694959      4.008724
  N      -0.807588     -3.348510      4.174658
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.023581747481
  N      -3.396091     -3.578905      1.907072
  C      -2.558738     -4.261265      0.947890
  C      -2.292150     -5.662904      1.501708
  N      -3.402554     -6.067755      2.406699
  C      -4.654377     -6.366909      1.656240
  C      -5.848487     -6.250543      2.586278
  N      -5.758650     -5.020012      3.368041
  Mo     -3.846704     -4.278864      3.714702
  N      -3.264585     -5.678246      4.990583
  C      -2.353806     -6.707764      4.529818
  C      -2.986712     -7.232906      3.246324
  H      -2.263397     -7.516407      5.271655
  H      -1.337933     -6.313225      4.340110
  H      -3.891508     -7.795763      3.506943
  H      -2.315797     -7.893708      2.674529
  H      -6.763120     -6.258365      1.968296
  H      -5.920317     -7.136104      3.250633
  H      -4.744077     -5.627737      0.850349
  H      -4.592796     -7.370662      1.202255
  H      -1.595625     -3.748174      0.772215
  H      -3.079361     -4.300423     -0.026454
  H      -1.374421     -5.667370      2.102126
  H      -2.172435     -6.398665      0.688631
  C      -3.759467     -2.230306      1.815971
  C      -2.810816     -1.202703      1.598534
  C      -3.184660      0.128229      1.728169
  C      -4.490164      0.440056      2.112615
  F      -4.808237      1.741544      2.288369
  C      -5.470578     -0.540672      2.287104
  C      -6.882818     -0.263877      2.694897
  O      -7.788334     -1.027820      2.405239
  C      -7.209540      1.010791      3.506521
  O      -8.025421      1.813213      3.087935
  C      -6.458190      1.139789      4.806789
  O      -5.662746      0.313522      5.214931
  Cl     -6.804756      2.628232      5.695650
  C      -5.095867     -1.877304      2.076326
  C      -6.966620     -4.609760      3.956853
  C      -8.170646     -5.331820      4.072047
  C      -9.211615     -4.791383      4.837124
  C      -9.057878     -3.584514      5.510269
  F     -10.073341     -3.143471      6.289781
  C      -7.862990     -2.845429      5.447682
  C      -7.685636     -1.549709      6.184796
  O      -8.448040     -0.604143      5.976757
  C      -6.540253     -1.445130      7.165604
  O      -5.572314     -2.235251      7.241217
  C      -6.624230     -0.282569      8.132973
  O      -7.593725      0.299334      8.512133
  Cl     -4.968121      0.147418      8.794243
  C      -6.884008     -3.388672      4.640100
  C      -3.569674     -5.495104      6.350566
  C      -2.531616     -5.337316      7.300120
  C      -2.820939     -5.113416      8.639894
  C      -4.152110     -5.035646      9.038171
  F      -4.417252     -4.783784     10.338861
  C      -5.208362     -5.206981      8.135972
  C      -6.623976     -5.201144      8.543633
  O      -7.564176     -5.348907      7.771914
  C      -7.057144     -5.130964     10.014845
  O      -7.107846     -6.119172     10.708848
  C      -7.539708     -3.738172     10.471444
  O      -7.142288     -2.725673      9.974695
  Cl     -8.645798     -3.794124     11.855775
  C      -4.898176     -5.432909      6.784490
  H      -1.776509     -1.453937      1.361083
  H      -2.470867      0.936970      1.568970
  H      -5.860096     -2.651309      2.156070
  H      -8.318344     -6.298490      3.590027
  H     -10.153132     -5.330291      4.948765
  H      -5.902430     -3.001677      4.429835
  H      -1.492027     -5.382520      6.972020
  H      -2.031369     -4.979907      9.379443
  H      -5.720838     -5.578956      6.083791
  N      -4.148904     -2.419902      5.030591
  H      -4.920324     -2.513365      5.739780
  H      -4.405421     -1.561207      4.527563
  H      -3.350632     -2.157419      5.619263
  N      -1.849718     -3.707287      4.002741
  N      -0.789070     -3.373165      4.164757
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.026290158356
  N      -3.394940     -3.581963      1.905386
  C      -2.561163     -4.265295      0.943989
  C      -2.295778     -5.667003      1.498415
  N      -3.404506     -6.067304      2.407352
  C      -4.659803     -6.360206      1.661014
  C      -5.848689     -6.239572      2.596028
  N      -5.753046     -5.007254      3.375261
  Mo     -3.839249     -4.274848      3.715672
  N      -3.263135     -5.677672      4.990335
  C      -2.355895     -6.710158      4.529317
  C      -2.991316     -7.233671      3.246401
  H      -2.266502     -7.518617      5.271443
  H      -1.339232     -6.318478      4.337956
  H      -3.897488     -7.794007      3.507552
  H      -2.322616     -7.896384      2.674286
  H      -6.766116     -6.246890      1.982373
  H      -5.919345     -7.123277      3.262909
  H      -4.749904     -5.618549      0.857476
  H      -4.604447     -7.363054      1.204268
  H      -1.597817     -3.753614      0.765575
  H      -3.084432     -4.304164     -0.028929
  H      -1.376068     -5.672931      2.095780
  H      -2.180592     -6.404206      0.686023
  C      -3.760101     -2.233404      1.815403
  C      -2.812291     -1.204869      1.598491
  C      -3.187814      0.125640      1.725666
  C      -4.494422      0.436163      2.107620
  F      -4.814148      1.737622      2.280293
  C      -5.473643     -0.545438      2.283024
  C      -6.887016     -0.268774      2.687161
  O      -7.791608     -1.033145      2.395876
  C      -7.214352      1.006690      3.497008
  O      -8.029110      1.809514      3.077095
  C      -6.462099      1.136028      4.796853
  O      -5.659615      0.314070      5.199434
  Cl     -6.806271      2.625703      5.684905
  C      -5.096915     -1.881988      2.075605
  C      -6.959375     -4.597385      3.967071
  C      -8.160494     -5.325274      4.079445
  C      -9.208666     -4.789671      4.837190
  C      -9.063769     -3.579289      5.505202
  F     -10.085058     -3.137183      6.276669
  C      -7.872595     -2.836025      5.445039
  C      -7.702064     -1.535631      6.174114
  O      -8.455468     -0.585923      5.952786
  C      -6.562866     -1.439784      7.160066
  O      -5.601936     -2.239311      7.228547
  C      -6.643588     -0.285870      8.135958
  O      -7.613462      0.291329      8.522011
  Cl     -4.991592      0.113630      8.824851
  C      -6.882093     -3.374003      4.647529
  C      -3.566911     -5.493323      6.350728
  C      -2.527379     -5.339813      7.299164
  C      -2.814663     -5.117527      8.639708
  C      -4.145133     -5.036389      9.039415
  F      -4.408070     -4.783992     10.340418
  C      -5.202837     -5.202848      8.137881
  C      -6.617920     -5.189077      8.546545
  O      -7.560545     -5.317368      7.774414
  C      -7.049730     -5.138827     10.018485
  O      -7.084555     -6.133523     10.704066
  C      -7.550568     -3.756178     10.486380
  O      -7.197451     -2.736226      9.971667
  Cl     -8.649789     -3.836393     11.875257
  C      -4.894841     -5.427813      6.785789
  H      -1.777630     -1.455414      1.361766
  H      -2.475042      0.935165      1.565935
  H      -5.860107     -2.656717      2.157163
  H      -8.300687     -6.293440      3.598515
  H     -10.147646     -5.333591      4.945619
  H      -5.901183     -2.980801      4.442388
  H      -1.488282     -5.386343      6.969697
  H      -2.023974     -4.986893      9.378578
  H      -5.718609     -5.567696      6.085221
  N      -4.114175     -2.410532      5.038711
  H      -4.883027     -2.487555      5.756171
  H      -4.361133     -1.545790      4.541237
  H      -3.300325     -2.169074      5.614356
  N      -1.835819     -3.719264      3.995831
  N      -0.770852     -3.397918      4.153300
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.028629633573
  N      -3.393703     -3.584598      1.905713
  C      -2.562166     -4.267287      0.942074
  C      -2.297568     -5.669464      1.495894
  N      -3.405029     -6.066691      2.407596
  C      -4.663034     -6.353426      1.664144
  C      -5.847606     -6.229640      2.603097
  N      -5.747372     -4.996004      3.380691
  Mo     -3.832808     -4.271899      3.717397
  N      -3.262345     -5.679117      4.989694
  C      -2.357635     -6.713579      4.528474
  C      -2.994240     -7.234760      3.245172
  H      -2.269664     -7.522425      5.270321
  H      -1.340147     -6.324218      4.336781
  H      -3.901460     -7.793675      3.505620
  H      -2.326710     -7.898169      2.672552
  H      -6.767211     -6.236365      1.992893
  H      -5.917270     -7.111907      3.271896
  H      -4.753096     -5.608909      0.863270
  H      -4.613123     -7.355068      1.204164
  H      -1.598803     -3.756106      0.762431
  H      -3.087183     -4.305109     -0.029923
  H      -1.376299     -5.676958      2.090828
  H      -2.185958     -6.407277      0.683596
  C      -3.761638     -2.236305      1.817707
  C      -2.814986     -1.206401      1.602177
  C      -3.193122      0.123471      1.726436
  C      -4.501215      0.431877      2.105458
  F      -4.823562      1.733093      2.274748
  C      -5.478476     -0.551261      2.282519
  C      -6.892791     -0.275700      2.684205
  O      -7.796472     -1.040686      2.391975
  C      -7.221005      1.003007      3.488206
  O      -8.035496      1.804375      3.065109
  C      -6.464016      1.139324      4.784762
  O      -5.657675      0.321099      5.186551
  Cl     -6.811525      2.629516      5.670872
  C      -5.099034     -1.887336      2.078092
  C      -6.952635     -4.587017      3.974707
  C      -8.151627     -5.319782      4.081609
  C      -9.207521     -4.788702      4.830987
  C      -9.071459     -3.575677      5.495538
  F     -10.099227     -3.133119      6.258228
  C      -7.883302     -2.829096      5.440265
  C      -7.718584     -1.525463      6.164128
  O      -8.462383     -0.571041      5.930073
  C      -6.585827     -1.438549      7.155178
  O      -5.632387     -2.247675      7.218352
  C      -6.663022     -0.292357      8.138771
  O      -7.629971      0.295920      8.515978
  Cl     -5.009944      0.099037      8.830412
  C      -6.881185     -3.361868      4.653095
  C      -3.565760     -5.494649      6.350399
  C      -2.525338     -5.346113      7.298515
  C      -2.811129     -5.125088      8.639598
  C      -4.141010     -5.039043      9.039911
  F      -4.402217     -4.785124     10.340916
  C      -5.199676     -5.199920      8.138405
  C      -6.614569     -5.174868      8.546816
  O      -7.558581     -5.283409      7.773412
  C      -7.046126     -5.142186     10.018942
  O      -7.073419     -6.143789     10.694744
  C      -7.568780     -3.770034     10.494129
  O      -7.225782     -2.741608      9.989809
  Cl     -8.612796     -3.870943     11.923826
  C      -4.893306     -5.425016      6.785959
  H      -1.779755     -1.455680      1.366443
  H      -2.481831      0.934206      1.566206
  H      -5.860760     -2.663199      2.161165
  H      -8.284495     -6.289007      3.601029
  H     -10.144528     -5.336952      4.934430
  H      -5.900904     -2.961594      4.455632
  H      -1.486531     -5.394621      6.968385
  H      -2.019595     -4.997834      9.378172
  H      -5.717987     -5.557930      6.085194
  N      -4.082097     -2.405311      5.051559
  H      -4.847832     -2.466390      5.776221
  H      -4.318224     -1.534199      4.559686
  H      -3.253491     -2.185110      5.614455
  N      -1.823361     -3.732053      3.991410
  N      -0.752998     -3.423425      4.145315
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.030631048745
  N      -3.392932     -3.587678      1.905784
  C      -2.563666     -4.269800      0.940014
  C      -2.300084     -5.672386      1.493198
  N      -3.405854     -6.066366      2.408308
  C      -4.667082     -6.347315      1.668732
  C      -5.846909     -6.219672      2.612137
  N      -5.741786     -4.984259      3.387292
  Mo     -3.826246     -4.268611      3.719242
  N      -3.260051     -5.680116      4.989066
  C      -2.357927     -6.716396      4.527446
  C      -2.996480     -7.235797      3.244348
  H      -2.271079     -7.525403      5.269216
  H      -1.339704     -6.329461      4.334836
  H      -3.904281     -7.793711      3.504820
  H      -2.330184     -7.899616      2.670832
  H      -6.768916     -6.226120      2.005769
  H      -5.915220     -7.100079      3.283414
  H      -4.757390     -5.600634      0.869930
  H      -4.623014     -7.348102      1.206347
  H      -1.600267     -3.759165      0.759170
  H      -3.090479     -4.306550     -0.031025
  H      -1.377016     -5.681583      2.085294
  H      -2.192559     -6.410943      0.681080
  C      -3.764370     -2.239823      1.818930
  C      -2.819408     -1.208149      1.603973
  C      -3.200639      0.121078      1.723316
  C      -4.510240      0.427453      2.098678
  F      -4.835621      1.728604      2.262149
  C      -5.485223     -0.557232      2.278539
  C      -6.900508     -0.282234      2.677961
  O      -7.802606     -1.049407      2.386793
  C      -7.229107      0.995092      3.484529
  O      -8.047779      1.794147      3.065380
  C      -6.464993      1.135091      4.776948
  O      -5.652585      0.320953      5.174562
  Cl     -6.823306      2.618690      5.670260
  C      -5.102627     -1.893334      2.078810
  C      -6.945571     -4.575186      3.983804
  C      -8.143616     -5.310874      4.085037
  C      -9.206219     -4.782453      4.826035
  C      -9.077080     -3.567160      5.487459
  F     -10.110505     -3.123426      6.241858
  C      -7.890804     -2.818947      5.437085
  C      -7.729660     -1.513130      6.157810
  O      -8.463446     -0.553444      5.912406
  C      -6.602674     -1.435313      7.153074
  O      -5.657892     -2.254962      7.212723
  C      -6.674335     -0.294716      8.142188
  O      -7.636258      0.308472      8.508937
  Cl     -5.019451      0.083315      8.839579
  C      -6.878787     -3.348159      4.659320
  C      -3.562413     -5.495220      6.350059
  C      -2.520526     -5.351613      7.297240
  C      -2.804020     -5.131284      8.638924
  C      -4.133188     -5.040274      9.040519
  F      -4.392087     -4.785435     10.341722
  C      -5.193200     -5.195766      8.139588
  C      -6.607534     -5.160127      8.548559
  O      -7.553005     -5.249733      7.774614
  C      -7.039174     -5.146122     10.020496
  O      -7.049466     -6.153098     10.688719
  C      -7.583815     -3.785430     10.504750
  O      -7.291873     -2.751020      9.980965
  Cl     -8.623794     -3.911874     11.935848
  C      -4.889219     -5.421020      6.786705
  H      -1.783457     -1.455969      1.369819
  H      -2.491067      0.933021      1.561594
  H      -5.862716     -2.670405      2.163830
  H      -8.270671     -6.281211      3.605428
  H     -10.142069     -5.333527      4.924660
  H      -5.899287     -2.940906      4.470382
  H      -1.482206     -5.402712      6.965914
  H      -2.011224     -5.007584      9.376752
  H      -5.715242     -5.547283      6.086345
  N      -4.049433     -2.402008      5.067505
  H      -4.810638     -2.446704      5.799633
  H      -4.273594     -1.524649      4.580762
  H      -3.206826     -2.202985      5.616764
  N      -1.810677     -3.744939      3.985378
  N      -0.736532     -3.450160      4.134329
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.032309418219
  N      -3.392652     -3.590727      1.905447
  C      -2.564408     -4.271480      0.938065
  C      -2.301069     -5.674298      1.490819
  N      -3.405248     -6.065851      2.408822
  C      -4.668958     -6.342496      1.672516
  C      -5.844889     -6.211594      2.619448
  N      -5.736611     -4.973983      3.391623
  Mo     -3.820991     -4.265014      3.720190
  N      -3.258227     -5.680270      4.987721
  C      -2.357397     -6.717608      4.526756
  C      -2.996553     -7.236083      3.243571
  H      -2.271760     -7.526544      5.268699
  H      -1.338564     -6.332437      4.334062
  H      -3.904415     -7.794070      3.503579
  H      -2.330368     -7.899541      2.669605
  H      -6.768764     -6.218904      2.016175
  H      -5.911489     -7.089848      3.293573
  H      -4.759566     -5.594399      0.875102
  H      -4.629592     -7.342715      1.208568
  H      -1.601252     -3.760580      0.756953
  H      -3.092198     -4.307394     -0.032426
  H      -1.376470     -5.684535      2.080465
  H      -2.196720     -6.413541      0.678990
  C      -3.768582     -2.243803      1.819909
  C      -2.825494     -1.210212      1.605424
  C      -3.210083      0.118144      1.720624
  C      -4.520903      0.421684      2.093939
  F      -4.849908      1.722496      2.252176
  C      -5.492922     -0.565076      2.277147
  C      -6.908786     -0.291793      2.675995
  O      -7.810605     -1.057649      2.380842
  C      -7.236109      0.985569      3.482709
  O      -8.055550      1.784790      3.065587
  C      -6.465180      1.127068      4.771381
  O      -5.643671      0.318233      5.160466
  Cl     -6.805510      2.620853      5.655059
  C      -5.107410     -1.900753      2.080614
  C      -6.939571     -4.565111      3.989385
  C      -8.137152     -5.303054      4.083488
  C      -9.206804     -4.776799      4.815130
  C      -9.084853     -3.559404      5.473784
  F     -10.124433     -3.114618      6.219071
  C      -7.900256     -2.809805      5.429289
  C      -7.742743     -1.502370      6.147580
  O      -8.468576     -0.538917      5.891962
  C      -6.621899     -1.432799      7.147736
  O      -5.686276     -2.263191      7.206697
  C      -6.688191     -0.295920      8.140402
  O      -7.647935      0.305152      8.515981
  Cl     -5.042423      0.022156      8.890760
  C      -6.878439     -3.335982      4.661494
  C      -3.560347     -5.494988      6.348875
  C      -2.517374     -5.355605      7.295471
  C      -2.798878     -5.134327      8.637372
  C      -4.127384     -5.037416      9.039755
  F      -4.384275     -4.779449     10.340626
  C      -5.188420     -5.188601      8.139322
  C      -6.602326     -5.140814      8.548314
  O      -7.548704     -5.213221      7.773767
  C      -7.034211     -5.141478     10.019850
  O      -7.033959     -6.153337     10.680721
  C      -7.603046     -3.792202     10.508912
  O      -7.332193     -2.750820      9.988056
  Cl     -8.598148     -3.937921     11.970149
  C      -4.886519     -5.415709      6.786309
  H      -1.788865     -1.456291      1.372518
  H      -2.502637      0.931582      1.557293
  H      -5.865566     -2.679268      2.167883
  H      -8.258232     -6.274675      3.605321
  H     -10.141772     -5.330274      4.908080
  H      -5.900108     -2.920676      4.482959
  H      -1.479462     -5.409796      6.963379
  H      -2.005004     -5.013404      9.374465
  H      -5.713832     -5.535828      6.086449
  N      -4.022151     -2.400963      5.084620
  H      -4.778301     -2.430144      5.822457
  H      -4.233832     -1.518126      4.601698
  H      -3.166815     -2.221900      5.620579
  N      -1.800329     -3.755904      3.979337
  N      -0.722280     -3.474274      4.123709
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.033829809939
  N      -3.394070     -3.593537      1.906226
  C      -2.567026     -4.271884      0.936350
  C      -2.303170     -5.675288      1.487380
  N      -3.404679     -6.065532      2.409106
  C      -4.671367     -6.338675      1.677136
  C      -5.842949     -6.205364      2.628447
  N      -5.732097     -4.965600      3.397737
  Mo     -3.816345     -4.262126      3.722106
  N      -3.254802     -5.681887      4.985896
  C      -2.354574     -6.719173      4.524623
  C      -2.994804     -7.236659      3.241520
  H      -2.269341     -7.528308      5.266385
  H      -1.335448     -6.335027      4.331516
  H      -3.901852     -7.795971      3.501485
  H      -2.328422     -7.898599      2.666066
  H      -6.769017     -6.214167      2.028758
  H      -5.906642     -7.081633      3.305330
  H      -4.763287     -5.589459      0.880931
  H      -4.636434     -7.338452      1.211870
  H      -1.604279     -3.760251      0.755225
  H      -3.096115     -4.306189     -0.033460
  H      -1.376455     -5.686813      2.073654
  H      -2.202589     -6.414610      0.675187
  C      -3.774633     -2.247571      1.823494
  C      -2.832681     -1.212746      1.608952
  C      -3.219437      0.115039      1.720074
  C      -4.531123      0.416595      2.092236
  F      -4.863196      1.717241      2.244882
  C      -5.500388     -0.571596      2.280511
  C      -6.916626     -0.298630      2.678926
  O      -7.818971     -1.062317      2.380141
  C      -7.242431      0.982724      3.479565
  O      -8.063035      1.779883      3.060827
  C      -6.461210      1.134086      4.761322
  O      -5.640859      0.325629      5.152849
  Cl     -6.799015      2.632024      5.639626
  C      -5.113388     -1.907193      2.087147
  C      -6.934025     -4.557078      3.997496
  C      -8.131973     -5.296005      4.083993
  C      -9.207759     -4.771408      4.807245
  C      -9.091670     -3.552774      5.464614
  F     -10.136592     -3.107535      6.202147
  C      -7.908068     -2.802737      5.426346
  C      -7.752334     -1.494983      6.145252
  O      -8.469580     -0.526986      5.880697
  C      -6.636345     -1.433619      7.149069
  O      -5.710973     -2.275682      7.208292
  C      -6.694804     -0.298609      8.143535
  O      -7.643651      0.332570      8.496710
  Cl     -5.042797      0.013668      8.888158
  C      -6.878141     -3.326279      4.666591
  C      -3.556676     -5.497283      6.347505
  C      -2.512632     -5.361358      7.293458
  C      -2.792364     -5.138635      8.635501
  C      -4.120385     -5.037002      9.038687
  F      -4.375475     -4.776014     10.339183
  C      -5.182325     -5.185997      8.138971
  C      -6.595924     -5.129465      8.548061
  O      -7.542922     -5.190984      7.773399
  C      -7.028542     -5.142475     10.018960
  O      -7.009414     -6.156367     10.676386
  C      -7.628314     -3.806714     10.509647
  O      -7.402402     -2.761068      9.976524
  Cl     -8.601031     -3.975330     11.984105
  C      -4.882237     -5.414498      6.785840
  H      -1.795772     -1.458016      1.376257
  H      -2.513660      0.929443      1.554210
  H      -5.870281     -2.686466      2.176822
  H      -8.248137     -6.268682      3.607018
  H     -10.142387     -5.326448      4.894369
  H      -5.901371     -2.901664      4.499306
  H      -1.475074     -5.417946      6.960541
  H      -1.997491     -5.019488      9.371836
  H      -5.710787     -5.530024      6.086689
  N      -3.996747     -2.404439      5.106802
  H      -4.746235     -2.419354      5.850008
  H      -4.195760     -1.516356      4.627298
  H      -3.128857     -2.244626      5.628744
  N      -1.790908     -3.766472      3.972974
  N      -0.707818     -3.497633      4.111927
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.035134405116
  N      -3.394358     -3.597218      1.905308
  C      -2.568157     -4.273877      0.933824
  C      -2.304653     -5.677701      1.483679
  N      -3.403468     -6.065864      2.409483
  C      -4.673347     -6.336565      1.682572
  C      -5.840570     -6.199932      2.638275
  N      -5.727511     -4.957170      3.403164
  Mo     -3.811245     -4.258532      3.722413
  N      -3.250755     -5.681809      4.983414
  C      -2.350961     -6.719363      4.523019
  C      -2.992069     -7.237074      3.240423
  H      -2.266411     -7.528017      5.265350
  H      -1.331522     -6.336442      4.329443
  H      -3.898085     -7.797824      3.500831
  H      -2.325326     -7.897705      2.663974
  H      -6.768791     -6.211258      2.042184
  H      -5.900978     -7.073461      3.318867
  H      -4.766730     -5.587606      0.886305
  H      -4.642845     -7.336645      1.217692
  H      -1.605525     -3.761928      0.753192
  H      -3.097951     -4.306686     -0.035581
  H      -1.375760     -5.690752      2.066442
  H      -2.208259     -6.417478      0.671463
  C      -3.779381     -2.252147      1.824221
  C      -2.838742     -1.215626      1.610280
  C      -3.227641      0.111631      1.716543
  C      -4.540353      0.412077      2.086328
  F      -4.874747      1.712792      2.232308
  C      -5.507549     -0.576897      2.278639
  C      -6.925400     -0.303443      2.674525
  O      -7.825286     -1.069642      2.375032
  C      -7.252393      0.969957      3.488470
  O      -8.084807      1.761908      3.083342
  C      -6.459824      1.123564      4.762924
  O      -5.628968      0.321552      5.145799
  Cl     -6.807671      2.613737      5.651243
  C      -5.118589     -1.913052      2.089122
  C      -6.928423     -4.547650      4.003863
  C      -8.127831     -5.285707      4.082826
  C      -9.208772     -4.761113      4.797836
  C      -9.097042     -3.541349      5.453966
  F     -10.146520     -3.094805      6.184190
  C      -7.913572     -2.792077      5.421399
  C      -7.757776     -1.484632      6.141400
  O      -8.466931     -0.511875      5.870703
  C      -6.646638     -1.432849      7.149067
  O      -5.733956     -2.288089      7.211517
  C      -6.694506     -0.297480      8.142727
  O      -7.632523      0.355323      8.484529
  Cl     -5.045017     -0.026738      8.914764
  C      -6.877188     -3.314861      4.669025
  C      -3.553066     -5.497116      6.345157
  C      -2.508637     -5.363199      7.290933
  C      -2.787702     -5.136473      8.632454
  C      -4.115487     -5.029482      9.035377
  F      -4.369608     -4.762552     10.334676
  C      -5.177720     -5.178658      8.136071
  C      -6.591373     -5.114772      8.544281
  O      -7.538623     -5.171860      7.769650
  C      -7.024912     -5.135442     10.014496
  O      -6.986927     -6.149234     10.671210
  C      -7.657314     -3.813395     10.503177
  O      -7.471835     -2.764986      9.960682
  Cl     -8.603880     -4.001616     11.992988
  C      -4.878314     -5.410517      6.783422
  H      -1.801288     -1.460071      1.379229
  H      -2.523131      0.926688      1.548625
  H      -5.874703     -2.692690      2.180142
  H      -8.240258     -6.259747      3.608015
  H     -10.143703     -5.316468      4.879382
  H      -5.902401     -2.880687      4.513656
  H      -1.471228     -5.422826      6.958070
  H      -1.992417     -5.017628      9.368377
  H      -5.707555     -5.523317      6.084697
  N      -3.973100     -2.410902      5.128861
  H      -4.715152     -2.412019      5.876087
  H      -4.158206     -1.518665      4.650980
  H      -3.094469     -2.269616      5.637032
  N      -1.781764     -3.775498      3.964259
  N      -0.695298     -3.519707      4.096888
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.036296756055
  N      -3.397083     -3.599259      1.904928
  C      -2.571548     -4.272783      0.931009
  C      -2.306774     -5.677228      1.478865
  N      -3.401826     -6.064951      2.409346
  C      -4.674949     -6.334800      1.688167
  C      -5.837680     -6.196807      2.648881
  N      -5.723992     -4.951289      3.409689
  Mo     -3.807571     -4.254475      3.723149
  N      -3.245688     -5.681220      4.980268
  C      -2.345193     -6.717774      4.520204
  C      -2.987018     -7.236053      3.238079
  H      -2.260304     -7.526080      5.262836
  H      -1.325935     -6.334814      4.326047
  H      -3.891063     -7.799654      3.499132
  H      -2.319285     -7.894175      2.659993
  H      -6.768183     -6.211865      2.056633
  H      -5.893160     -7.067981      3.332805
  H      -4.771152     -5.586427      0.891671
  H      -4.647753     -7.335267      1.223917
  H      -1.609504     -3.759550      0.751032
  H      -3.102301     -4.303776     -0.037850
  H      -1.375215     -5.691398      2.057332
  H      -2.214589     -6.416832      0.666061
  C      -3.787041     -2.255639      1.828017
  C      -2.847760     -1.217146      1.615113
  C      -3.238794      0.109022      1.720045
  C      -4.552319      0.405991      2.089660
  F      -4.890518      1.705854      2.233410
  C      -5.516473     -0.585019      2.283699
  C      -6.934446     -0.311653      2.678154
  O      -7.837520     -1.067746      2.363188
  C      -7.255766      0.966801      3.484805
  O      -8.082399      1.762779      3.075265
  C      -6.454635      1.122904      4.753776
  O      -5.631318      0.314426      5.139005
  Cl     -6.766211      2.634006      5.620930
  C      -5.126415     -1.920791      2.095446
  C      -6.923923     -4.541651      4.011320
  C      -8.124767     -5.278875      4.082926
  C      -9.210407     -4.755089      4.790755
  C      -9.103151     -3.534802      5.446661
  F     -10.156951     -3.088177      6.170573
  C      -7.920002     -2.785899      5.419766
  C      -7.764956     -1.479434      6.141616
  O      -8.467013     -0.503223      5.863704
  C      -6.657991     -1.435612      7.152920
  O      -5.758255     -2.304701      7.220910
  C      -6.695669     -0.296802      8.142556
  O      -7.621301      0.380483      8.469611
  Cl     -5.049191     -0.063718      8.939605
  C      -6.878069     -3.307432      4.673340
  C      -3.548837     -5.497882      6.342520
  C      -2.504280     -5.364700      7.288184
  C      -2.783124     -5.134327      8.629144
  C      -4.110743     -5.023865      9.031865
  F      -4.363981     -4.750731     10.329850
  C      -5.173146     -5.175174      8.133093
  C      -6.587018     -5.106984      8.540423
  O      -7.534675     -5.163182      7.766287
  C      -7.021111     -5.131125     10.010211
  O      -6.966163     -6.143322     10.668087
  C      -7.681563     -3.820975     10.496171
  O      -7.532360     -2.771740      9.945147
  Cl     -8.607856     -4.025418     11.997510
  C      -4.873914     -5.409776      6.780846
  H      -1.809916     -1.460317      1.384471
  H      -2.536113      0.925556      1.551664
  H      -5.881400     -2.701425      2.186598
  H      -8.233512     -6.254136      3.610003
  H     -10.145476     -5.310995      4.866670
  H      -5.906416     -2.861035      4.530305
  H      -1.466923     -5.426330      6.955503
  H      -1.987636     -5.014703      9.364713
  H      -5.703604     -5.521846      6.082623
  N      -3.956110     -2.421265      5.154317
  H      -4.690043     -2.410854      5.904365
  H      -4.128072     -1.526333      4.676171
  H      -3.067906     -2.295911      5.649781
  N      -1.775283     -3.780468      3.955114
  N      -0.685182     -3.535991      4.080594
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.037354793682
  N      -3.398761     -3.602751      1.902452
  C      -2.574034     -4.274492      0.926850
  C      -2.308171     -5.679060      1.473687
  N      -3.399392     -6.065312      2.409124
  C      -4.675626     -6.335476      1.693787
  C      -5.834238     -6.195510      2.659041
  N      -5.720523     -4.946654      3.414613
  Mo     -3.803679     -4.250439      3.721847
  N      -3.240937     -5.679059      4.976831
  C      -2.339440     -6.715020      4.518447
  C      -2.981309     -7.235329      3.237068
  H      -2.254314     -7.522150      5.262276
  H      -1.320424     -6.331923      4.323611
  H      -3.883362     -7.801621      3.499109
  H      -2.312339     -7.891493      2.658287
  H      -6.766749     -6.215220      2.070286
  H      -5.884662     -7.063821      3.346906
  H      -4.774558     -5.588866      0.895955
  H      -4.651338     -7.337012      1.231671
  H      -1.612465     -3.760305      0.747203
  H      -3.105675     -4.304415     -0.041470
  H      -1.373859     -5.694192      2.047684
  H      -2.220512     -6.419079      0.660815
  C      -3.791989     -2.259870      1.828599
  C      -2.852970     -1.220479      1.616715
  C      -3.244834      0.105370      1.719370
  C      -4.558870      0.402302      2.089012
  F      -4.897528      1.702377      2.228573
  C      -5.522008     -0.588625      2.286944
  C      -6.941579     -0.314617      2.680256
  O      -7.842443     -1.071862      2.361962
  C      -7.264685      0.955643      3.499911
  O      -8.105955      1.743948      3.105102
  C      -6.449321      1.117653      4.758161
  O      -5.618136      0.314292      5.137377
  Cl     -6.765247      2.625780      5.629893
  C      -5.131223     -1.924646      2.099240
  C      -6.919678     -4.535314      4.015581
  C      -8.122699     -5.270404      4.080310
  C      -9.212090     -4.746013      4.781425
  C      -9.107982     -3.525121      5.437118
  F     -10.165207     -3.077735      6.155528
  C      -7.924491     -2.777347      5.415007
  C      -7.768063     -1.471747      6.138508
  O      -8.464194     -0.491744      5.857861
  C      -6.665641     -1.438052      7.153896
  O      -5.782403     -2.322555      7.230220
  C      -6.688326     -0.294407      8.137578
  O      -7.598032      0.411148      8.448244
  Cl     -5.046439     -0.105440      8.961608
  C      -6.878616     -3.299462      4.673999
  C      -3.545780     -5.496585      6.339441
  C      -2.501604     -5.362429      7.285211
  C      -2.781050     -5.126873      8.625151
  C      -4.108617     -5.013339      9.027061
  F      -4.361396     -4.732762     10.323363
  C      -5.170844     -5.168937      8.128721
  C      -6.585153     -5.098919      8.534745
  O      -7.533072     -5.161813      7.761521
  C      -7.019379     -5.121493     10.004421
  O      -6.948516     -6.130039     10.666214
  C      -7.708249     -3.822854     10.484664
  O      -7.590084     -2.773729      9.927058
  Cl     -8.615071     -4.040190     11.997105
  C      -4.870926     -5.407619      6.777224
  H      -1.815131     -1.463746      1.386146
  H      -2.542802      0.922073      1.549199
  H      -5.886320     -2.704947      2.190872
  H      -8.228848     -6.247031      3.609784
  H     -10.147738     -5.301600      4.852242
  H      -5.911170     -2.840152      4.543339
  H      -1.464118     -5.426189      6.953324
  H      -1.985790     -5.005175      9.360626
  H      -5.700559     -5.521097      6.079283
  N      -3.942420     -2.436220      5.177160
  H      -4.668736     -2.415231      5.928451
  H      -4.100291     -1.540125      4.696154
  H      -3.046969     -2.325645      5.661901
  N      -1.769655     -3.783191      3.944336
  N      -0.676095     -3.548876      4.062407
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.038304501501
  N      -3.401379     -3.604758      1.899578
  C      -2.577808     -4.274769      0.922074
  C      -2.310645     -5.679470      1.468038
  N      -3.397542     -6.064394      2.409022
  C      -4.677111     -6.335800      1.700262
  C      -5.831280     -6.194430      2.670556
  N      -5.717663     -4.942387      3.420829
  Mo     -3.800270     -4.245262      3.720563
  N      -3.235774     -5.674833      4.973852
  C      -2.332916     -6.709770      4.516697
  C      -2.975289     -7.232837      3.236488
  H      -2.246390     -7.515490      5.261822
  H      -1.314631     -6.325664      4.320307
  H      -3.874945     -7.802121      3.500201
  H      -2.305096     -7.886978      2.656942
  H      -6.765986     -6.219249      2.085653
  H      -5.875932     -7.060015      3.362195
  H      -4.779585     -5.591284      0.900941
  H      -4.655278     -7.338561      1.240656
  H      -1.616782     -3.759635      0.742327
  H      -3.110629     -4.303733     -0.045534
  H      -1.373301     -5.695458      2.037080
  H      -2.227862     -6.419861      0.655035
  C      -3.796831     -2.262644      1.829971
  C      -2.858449     -1.221618      1.620221
  C      -3.251640      0.103372      1.722461
  C      -4.566339      0.398371      2.091597
  F      -4.906663      1.698041      2.229645
  C      -5.528014     -0.593490      2.289896
  C      -6.948604     -0.318830      2.680070
  O      -7.850272     -1.069298      2.348393
  C      -7.268567      0.947567      3.506414
  O      -8.112680      1.736416      3.118165
  C      -6.444875      1.107395      4.759158
  O      -5.616985      0.299650      5.136753
  Cl     -6.736351      2.626740      5.620876
  C      -5.136338     -1.929366      2.101870
  C      -6.915808     -4.528852      4.020745
  C      -8.120704     -5.262179      4.079596
  C      -9.213351     -4.737843      4.775057
  C      -9.112310     -3.516623      5.430842
  F     -10.172556     -3.069111      6.144715
  C      -7.928622     -2.769629      5.413048
  C      -7.771691     -1.465557      6.138785
  O      -8.460796     -0.481801      5.853602
  C      -6.673133     -1.441917      7.157876
  O      -5.807019     -2.342540      7.243543
  C      -6.680147     -0.291962      8.133714
  O      -7.573131      0.441391      8.427434
  Cl     -5.042641     -0.140775      8.979018
  C      -6.879342     -3.292112      4.676668
  C      -3.542486     -5.494676      6.336945
  C      -2.498879     -5.358128      7.282764
  C      -2.779405     -5.118517      8.621788
  C      -4.107094     -5.004549      9.022911
  F      -4.359811     -4.717576     10.317705
  C      -5.168901     -5.166000      8.124948
  C      -6.583745     -5.097798      8.529473
  O      -7.531712     -5.171673      7.757311
  C      -7.018107     -5.115800      9.999085
  O      -6.930889     -6.118674     10.667374
  C      -7.732437     -3.827079     10.471978
  O      -7.642574     -2.779854      9.906392
  Cl     -8.624123     -4.053322     11.993146
  C      -4.867753     -5.407550      6.774168
  H      -1.820374     -1.464150      1.390036
  H      -2.550676      0.921039      1.552599
  H      -5.891219     -2.710089      2.191725
  H      -8.224428     -6.239847      3.610869
  H     -10.149325     -5.293437      4.841165
  H      -5.917308     -2.817728      4.557554
  H      -1.461160     -5.422274      6.951690
  H      -1.984663     -4.993661      9.357295
  H      -5.696945     -5.523877      6.076291
  N      -3.933266     -2.454363      5.200446
  H      -4.653216     -2.424479      5.952953
  H      -4.077603     -1.558532      4.714646
  H      -3.032457     -2.356510      5.677295
  N      -1.765421     -3.781796      3.932667
  N      -0.669463     -3.555994      4.042267
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.039358272092
  N      -3.415691     -3.614398      1.895475
  C      -2.596694     -4.277332      0.910094
  C      -2.317152     -5.677496      1.453806
  N      -3.391487     -6.060366      2.408069
  C      -4.679108     -6.337593      1.715560
  C      -5.822423     -6.198873      2.699241
  N      -5.710799     -4.941639      3.441031
  Mo     -3.795378     -4.239311      3.722958
  N      -3.223347     -5.666661      4.973953
  C      -2.317035     -6.697487      4.515609
  C      -2.959262     -7.224555      3.235596
  H      -2.225922     -7.501888      5.261468
  H      -1.301074     -6.310076      4.316765
  H      -3.853680     -7.800275      3.501759
  H      -2.286494     -7.874088      2.654652
  H      -6.763126     -6.234781      2.123961
  H      -5.852327     -7.060082      3.397135
  H      -4.793643     -5.596700      0.914697
  H      -4.660113     -7.340966      1.258566
  H      -1.640863     -3.755993      0.724908
  H      -3.136413     -4.308585     -0.053633
  H      -1.372858     -5.690003      2.010812
  H      -2.243718     -6.419304      0.641068
  C      -3.812497     -2.271655      1.834769
  C      -2.869940     -1.233811      1.620394
  C      -3.256764      0.092960      1.720709
  C      -4.569496      0.394278      2.094391
  F      -4.903591      1.696579      2.226369
  C      -5.534512     -0.592774      2.302448
  C      -6.954874     -0.306719      2.692184
  O      -7.864029     -1.045672      2.350976
  C      -7.266500      0.960807      3.522697
  O      -8.119682      1.754797      3.143312
  C      -6.418034      1.121089      4.758549
  O      -5.594241      0.297569      5.134976
  Cl     -6.671603      2.665379      5.594439
  C      -5.149404     -1.932238      2.117817
  C      -6.908028     -4.525171      4.038290
  C      -8.115180     -5.258380      4.085640
  C      -9.217025     -4.734543      4.766731
  C      -9.125450     -3.509491      5.418386
  F     -10.194117     -3.059210      6.118459
  C      -7.943427     -2.760770      5.407300
  C      -7.789780     -1.451546      6.128651
  O      -8.469926     -0.462557      5.828827
  C      -6.698274     -1.436005      7.150740
  O      -5.858344     -2.361803      7.252562
  C      -6.678490     -0.270662      8.107889
  O      -7.543831      0.508773      8.375679
  Cl     -5.049853     -0.178447      8.975417
  C      -6.882951     -3.284156      4.685439
  C      -3.534183     -5.493773      6.337486
  C      -2.492580     -5.351795      7.283943
  C      -2.775635     -5.110214      8.621913
  C      -4.103664     -5.000030      9.021452
  F      -4.357417     -4.706303     10.314093
  C      -5.163522     -5.171478      8.123303
  C      -6.579338     -5.109589      8.526109
  O      -7.526699     -5.201514      7.756631
  C      -7.015968     -5.123480      9.993078
  O      -6.897143     -6.117116     10.669595
  C      -7.783153     -3.858333     10.451957
  O      -7.753154     -2.814104      9.871420
  Cl     -8.642837     -4.106035     11.979512
  C      -4.859373     -5.414758      6.773376
  H      -1.834167     -1.482322      1.384062
  H      -2.553303      0.907554      1.544603
  H      -5.908464     -2.709029      2.212423
  H      -8.211635     -6.239244      3.621881
  H     -10.152875     -5.291955      4.823493
  H      -5.933780     -2.779060      4.587769
  H      -1.454373     -5.413018      6.954338
  H      -1.982393     -4.980290      9.357899
  H      -5.686538     -5.535705      6.074897
  N      -3.909861     -2.477517      5.238420
  H      -4.613024     -2.431711      6.004882
  H      -4.037095     -1.586673      4.742716
  H      -2.993854     -2.398532      5.688645
  N      -1.760402     -3.779534      3.910450
  N      -0.658519     -3.573463      3.993263
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.036788921139
  N      -3.433691     -3.627678      1.890320
  C      -2.618691     -4.280057      0.894910
  C      -2.318432     -5.672365      1.437791
  N      -3.377992     -6.052422      2.405353
  C      -4.673701     -6.339414      1.732030
  C      -5.806258     -6.206130      2.728973
  N      -5.700712     -4.944742      3.464416
  Mo     -3.790563     -4.233485      3.725287
  N      -3.212258     -5.654948      4.978731
  C      -2.301200     -6.681442      4.520186
  C      -2.937208     -7.211733      3.236999
  H      -2.207491     -7.485725      5.265788
  H      -1.287312     -6.290067      4.322495
  H      -3.827377     -7.794202      3.503255
  H      -2.259533     -7.857734      2.658288
  H      -6.751554     -6.254145      2.163058
  H      -5.820200     -7.063849      3.431239
  H      -4.802651     -5.603104      0.929417
  H      -4.655776     -7.343799      1.279093
  H      -1.671588     -3.747948      0.700736
  H      -3.167493     -4.317466     -0.063359
  H      -1.367345     -5.677434      1.981896
  H      -2.252598     -6.416899      0.627233
  C      -3.831983     -2.283229      1.839340
  C      -2.884525     -1.249999      1.619784
  C      -3.264853      0.078593      1.722523
  C      -4.575074      0.387849      2.105194
  F      -4.899600      1.692707      2.238601
  C      -5.544963     -0.592937      2.322220
  C      -6.962254     -0.301611      2.724814
  O      -7.866616     -1.034149      2.370798
  C      -7.262445      0.949002      3.573137
  O      -8.134985      1.704960      3.249247
  C      -6.389857      1.128946      4.767240
  O      -5.557681      0.348157      5.095514
  Cl     -6.610654      2.663165      5.602700
  C      -5.165180     -1.933904      2.135323
  C      -6.898600     -4.522752      4.053625
  C      -8.108520     -5.254042      4.081858
  C      -9.223945     -4.727876      4.738802
  C      -9.146341     -3.497042      5.383596
  F     -10.227720     -3.039488      6.059888
  C      -7.966340     -2.748586      5.384880
  C      -7.813735     -1.431528      6.097281
  O      -8.478854     -0.434971      5.785110
  C      -6.728452     -1.423964      7.123874
  O      -5.923287     -2.379402      7.247730
  C      -6.665896     -0.238567      8.050415
  O      -7.487216      0.595527      8.292381
  Cl     -5.043188     -0.200449      8.915687
  C      -6.889545     -3.275957      4.688637
  C      -3.533515     -5.493099      6.341292
  C      -2.497630     -5.347357      7.292197
  C      -2.787719     -5.105137      8.627927
  C      -4.117000     -4.995291      9.020768
  F      -4.375241     -4.693893     10.309852
  C      -5.172255     -5.170351      8.117905
  C      -6.589488     -5.106515      8.513597
  O      -7.536567     -5.201434      7.741906
  C      -7.025791     -5.132261      9.984766
  O      -6.873750     -6.122287     10.660809
  C      -7.810446     -3.899692     10.465229
  O      -7.836894     -2.875051      9.891972
  Cl     -8.603825     -4.158639     12.042731
  C      -4.860648     -5.417561      6.770714
  H      -1.851973     -1.504842      1.375429
  H      -2.558416      0.889763      1.541828
  H      -5.928012     -2.706386      2.235635
  H      -8.195186     -6.237993      3.623582
  H     -10.159732     -5.285637      4.779675
  H      -5.961595     -2.728561      4.620710
  H      -1.458125     -5.407447      6.968273
  H      -1.998637     -4.972745      9.367442
  H      -5.684573     -5.538906      6.068237
  N      -3.878976     -2.502424      5.271467
  H      -4.557966     -2.440519      6.061784
  H      -3.992269     -1.623297      4.757360
  H      -2.942212     -2.442233      5.682446
  N      -1.758487     -3.774680      3.884155
  N      -0.652534     -3.588045      3.937176
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.027819924700
  N      -3.432932     -3.627827      1.883900
  C      -2.619684     -4.283666      0.887778
  C      -2.322485     -5.678892      1.432807
  N      -3.380516     -6.053389      2.405420
  C      -4.680948     -6.340865      1.738758
  C      -5.811300     -6.201233      2.739418
  N      -5.701092     -4.937198      3.471071
  Mo     -3.786647     -4.227871      3.722944
  N      -3.207865     -5.647625      4.978642
  C      -2.299032     -6.677252      4.519375
  C      -2.939624     -7.211542      3.239728
  H      -2.204604     -7.479892      5.266793
  H      -1.284116     -6.287440      4.317218
  H      -3.830746     -7.792569      3.510692
  H      -2.263532     -7.861161      2.660982
  H      -6.757613     -6.249805      2.176020
  H      -5.825194     -7.056872      3.444291
  H      -4.811094     -5.606604      0.934442
  H      -4.667076     -7.348427      1.288765
  H      -1.670302     -3.753382      0.690508
  H      -3.170540     -4.320832     -0.069276
  H      -1.368630     -5.686281      1.973764
  H      -2.261712     -6.426709      0.624066
  C      -3.826813     -2.282861      1.833009
  C      -2.879816     -1.249363      1.613773
  C      -3.261348      0.078162      1.710908
  C      -4.572895      0.384960      2.087196
  F      -4.902043      1.688498      2.215446
  C      -5.540344     -0.596939      2.302952
  C      -6.960242     -0.304191      2.692865
  O      -7.864397     -1.033985      2.333220
  C      -7.261263      0.953396      3.531242
  O      -8.132221      1.710219      3.194132
  C      -6.398813      1.128635      4.750522
  O      -5.578912      0.330317      5.118120
  Cl     -6.635324      2.645991      5.613885
  C      -5.159942     -1.937417      2.121524
  C      -6.896524     -4.506351      4.056921
  C      -8.109304     -5.230700      4.084748
  C      -9.222549     -4.700654      4.739276
  C      -9.140684     -3.472272      5.383718
  F     -10.219270     -3.012191      6.060625
  C      -7.958963     -2.729976      5.384716
  C      -7.800786     -1.419828      6.102780
  O      -8.467740     -0.428513      5.813122
  C      -6.714451     -1.417463      7.126186
  O      -5.917054     -2.374087      7.248536
  C      -6.638932     -0.235576      8.051832
  O      -7.450981      0.594123      8.305723
  Cl     -5.022524     -0.219885      8.933010
  C      -6.883198     -3.260847      4.690319
  C      -3.528232     -5.486181      6.341766
  C      -2.490375     -5.335860      7.290452
  C      -2.778088     -5.087814      8.626066
  C      -4.107226     -4.981064      9.021900
  F      -4.362741     -4.678165     10.311842
  C      -5.164815     -5.164660      8.122493
  C      -6.581844     -5.121703      8.527165
  O      -7.532218     -5.241452      7.764292
  C      -7.011399     -5.170393     10.011183
  O      -6.799925     -6.182001     10.696899
  C      -7.906881     -3.940893     10.487598
  O      -8.021101     -2.860929      9.854913
  Cl     -8.675945     -4.283936     12.148352
  C      -4.855656     -5.412861      6.774251
  H      -1.846753     -1.503606      1.373251
  H      -2.555840      0.889755      1.530451
  H      -5.920858     -2.710665      2.217684
  H      -8.199504     -6.213781      3.627959
  H     -10.159528     -5.254366      4.779640
  H      -5.956780     -2.709157      4.626923
  H      -1.450919     -5.394270      6.964142
  H      -1.987377     -4.950200      9.363531
  H      -5.680905     -5.540351      6.074412
  N      -3.866897     -2.499856      5.274797
  H      -4.543435     -2.440662      6.068476
  H      -3.979952     -1.620108      4.757484
  H      -2.928535     -2.441283      5.683271
  N      -1.748741     -3.772936      3.869520
  N      -0.636310     -3.595321      3.912075
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.032805795187
  N      -3.426497     -3.617737      1.890920
  C      -2.608589     -4.271471      0.898440
  C      -2.319093     -5.675647      1.439480
  N      -3.382055     -6.054866      2.406237
  C      -4.681881     -6.335598      1.733707
  C      -5.815309     -6.196865      2.729760
  N      -5.703604     -4.935838      3.466393
  Mo     -3.786626     -4.232591      3.725840
  N      -3.210808     -5.659900      4.976860
  C      -2.303200     -6.689292      4.513800
  C      -2.943857     -7.217697      3.234299
  H      -2.209358     -7.495642      5.257253
  H      -1.287438     -6.299028      4.313881
  H      -3.835273     -7.799057      3.500587
  H      -2.267067     -7.864898      2.654349
  H      -6.759603     -6.241248      2.163912
  H      -5.832449     -7.055597      3.430499
  H      -4.808169     -5.596261      0.932767
  H      -4.667963     -7.342390      1.278449
  H      -1.655849     -3.742596      0.708084
  H      -3.154914     -4.301949     -0.061294
  H      -1.366893     -5.688335      1.985541
  H      -2.256471     -6.419682      0.628219
  C      -3.816175     -2.274510      1.842658
  C      -2.871043     -1.237506      1.635312
  C      -3.256295      0.087405      1.730502
  C      -4.571712      0.386489      2.086590
  F      -4.911958      1.686898      2.205306
  C      -5.535890     -0.598921      2.285198
  C      -6.967139     -0.303489      2.630439
  O      -7.881822     -1.025800      2.247515
  C      -7.298284      0.974288      3.450551
  O      -8.176192      1.768839      3.041229
  C      -6.464560      1.134713      4.739179
  O      -5.651294      0.269997      5.197621
  Cl     -6.750370      2.679480      5.585554
  C      -5.150939     -1.938054      2.114151
  C      -6.898805     -4.503358      4.055154
  C      -8.113012     -5.225073      4.086962
  C      -9.221198     -4.700681      4.753166
  C      -9.133372     -3.480662      5.407412
  F     -10.207182     -3.028855      6.096977
  C      -7.949901     -2.739816      5.407242
  C      -7.791596     -1.442091      6.140118
  O      -8.466405     -0.458492      5.866125
  C      -6.700268     -1.439514      7.161414
  O      -5.892349     -2.380245      7.271334
  C      -6.636241     -0.264989      8.102320
  O      -7.467048      0.541907      8.361040
  Cl     -5.019928     -0.228933      9.002836
  C      -6.878038     -3.263763      4.700290
  C      -3.529414     -5.508751      6.341540
  C      -2.487211     -5.374623      7.289568
  C      -2.770365     -5.132640      8.628249
  C      -4.099346     -5.012629      9.026560
  F      -4.349994     -4.708098     10.318066
  C      -5.161462     -5.179546      8.126324
  C      -6.578024     -5.105495      8.523468
  O      -7.526031     -5.193554      7.746572
  C      -7.009529     -5.124632      9.994040
  O      -6.867626     -6.096805     10.677201
  C      -7.826657     -3.884162     10.442716
  O      -7.878471     -2.858002      9.836159
  Cl     -8.624498     -4.146226     12.063767
  C      -4.856771     -5.426228      6.776485
  H      -1.835597     -1.486824      1.405401
  H      -2.552637      0.901762      1.559232
  H      -5.909050     -2.713003      2.194700
  H      -8.207586     -6.204903      3.624551
  H     -10.158710     -5.254614      4.796421
  H      -5.944087     -2.724931      4.631135
  H      -1.448157     -5.439752      6.959979
  H      -1.976401     -5.006050      9.365362
  H      -5.686131     -5.538043      6.074825
  N      -3.874974     -2.505691      5.279659
  H      -4.560110     -2.460569      6.060941
  H      -3.991177     -1.614840      4.771116
  H      -2.948643     -2.440758      5.705592
  N      -1.744266     -3.780774      3.879703
  N      -0.628490     -3.601555      3.929690
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.035427081963
  N      -3.445324     -3.628551      1.888714
  C      -2.634805     -4.279056      0.887795
  C      -2.327775     -5.674209      1.429006
  N      -3.377889     -6.055823      2.407145
  C      -4.678810     -6.346502      1.744613
  C      -5.804491     -6.213106      2.749206
  N      -5.695463     -4.949761      3.482346
  Mo     -3.785641     -4.235367      3.728657
  N      -3.198552     -5.655954      4.980043
  C      -2.287900     -6.680510      4.514492
  C      -2.929790     -7.213123      3.236211
  H      -2.188014     -7.485234      5.258725
  H      -1.275902     -6.285975      4.310659
  H      -3.816766     -7.798023      3.507225
  H      -2.253278     -7.857408      2.653912
  H      -6.753129     -6.264019      2.188798
  H      -5.812675     -7.069980      3.452823
  H      -4.815249     -5.611060      0.942476
  H      -4.662037     -7.351748      1.292577
  H      -1.690128     -3.743823      0.686497
  H      -3.190738     -4.317674     -0.066441
  H      -1.371128     -5.677608      1.964200
  H      -2.268779     -6.419703      0.618456
  C      -3.842534     -2.284782      1.842844
  C      -2.898396     -1.249761      1.619841
  C      -3.280919      0.077754      1.723195
  C      -4.588658      0.384999      2.111818
  F      -4.914282      1.689137      2.247462
  C      -5.555353     -0.596453      2.335386
  C      -6.966068     -0.301455      2.745676
  O      -7.874814     -1.031543      2.400583
  C      -7.260484      0.954265      3.594150
  O      -8.144410      1.723331      3.269851
  C      -6.375735      1.138650      4.777994
  O      -5.540227      0.338281      5.109390
  Cl     -6.599498      2.686247      5.595801
  C      -5.175333     -1.936688      2.144651
  C      -6.891977     -4.521411      4.070864
  C      -8.104327     -5.251612      4.099729
  C      -9.222227     -4.724706      4.750804
  C      -9.146353     -3.491240      5.391122
  F     -10.229645     -3.031499      6.062653
  C      -7.963927     -2.745568      5.393419
  C      -7.807155     -1.429425      6.101653
  O      -8.473202     -0.429116      5.782457
  C      -6.717181     -1.425141      7.134049
  O      -5.918537     -2.384632      7.262936
  C      -6.649023     -0.225234      8.050938
  O      -7.483830      0.617421      8.269436
  Cl     -5.025035     -0.175712      8.948318
  C      -6.882643     -3.273070      4.704656
  C      -3.516591     -5.504115      6.344316
  C      -2.478904     -5.360434      7.294159
  C      -2.767917     -5.113485      8.630007
  C      -4.097684     -4.997287      9.022965
  F      -4.353981     -4.687547     10.310584
  C      -5.153532     -5.176005      8.120698
  C      -6.572027     -5.111173      8.505152
  O      -7.505792     -5.222862      7.726689
  C      -7.030430     -5.120041      9.958169
  O      -6.876065     -6.077826     10.646768
  C      -7.879816     -3.890002     10.362533
  O      -7.936131     -2.900087      9.776455
  Cl     -8.706737     -4.134761     11.907419
  C      -4.842222     -5.428839      6.775324
  H      -1.867073     -1.502091      1.370684
  H      -2.577250      0.890051      1.539270
  H      -5.938433     -2.710713      2.247814
  H      -8.190424     -6.237767      3.644028
  H     -10.158649     -5.283823      4.789935
  H      -5.959833     -2.715277      4.642569
  H      -1.439440     -5.420931      6.968564
  H      -1.977935     -4.979340      9.368504
  H      -5.665616     -5.548480      6.073917
  N      -3.862535     -2.515575      5.287626
  H      -4.534713     -2.461825      6.082385
  H      -3.980393     -1.635368      4.773251
  H      -2.924234     -2.453356      5.693788
  N      -1.752325     -3.770564      3.869561
  N      -0.650676     -3.578150      3.908251
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.036805359567
  N      -3.428660     -3.613015      1.887494
  C      -2.611300     -4.276629      0.899129
  C      -2.328679     -5.681095      1.445367
  N      -3.391155     -6.059817      2.416051
  C      -4.687494     -6.344248      1.742041
  C      -5.822032     -6.198672      2.736467
  N      -5.706378     -4.933619      3.467340
  Mo     -3.787765     -4.227651      3.725276
  N      -3.208573     -5.650151      4.980513
  C      -2.299908     -6.678908      4.519185
  C      -2.947435     -7.217279      3.247077
  H      -2.200727     -7.480572      5.267163
  H      -1.286654     -6.286423      4.311843
  H      -3.836685     -7.798377      3.522063
  H      -2.273035     -7.865700      2.665376
  H      -6.766021     -6.243568      2.168260
  H      -5.844105     -7.054214      3.442110
  H      -4.810745     -5.607347      0.938862
  H      -4.672901     -7.352211      1.291358
  H      -1.655746     -3.753444      0.706727
  H      -3.156635     -4.309478     -0.061165
  H      -1.376334     -5.693372      1.990041
  H      -2.266086     -6.428454      0.635990
  C      -3.817639     -2.268206      1.836303
  C      -2.878744     -1.227081      1.624804
  C      -3.271332      0.096861      1.723022
  C      -4.585994      0.390764      2.094213
  F      -4.928235      1.690275      2.224868
  C      -5.545164     -0.601123      2.300628
  C      -6.967807     -0.319183      2.677369
  O      -7.869809     -1.049439      2.315713
  C      -7.265382      0.932000      3.520987
  O      -8.110812      1.710689      3.171968
  C      -6.411650      1.085212      4.749513
  O      -5.619443      0.260566      5.128128
  Cl     -6.639242      2.600451      5.620743
  C      -5.155635     -1.937581      2.113964
  C      -6.903237     -4.500692      4.049750
  C      -8.115213     -5.226647      4.085483
  C      -9.225112     -4.700130      4.748926
  C      -9.139332     -3.475078      5.398637
  F     -10.213566     -3.021556      6.086561
  C      -7.954415     -2.734483      5.398807
  C      -7.794613     -1.435590      6.128901
  O      -8.474158     -0.447501      5.851422
  C      -6.697777     -1.431956      7.154927
  O      -5.880067     -2.370567      7.269005
  C      -6.639018     -0.252864      8.088237
  O      -7.479602      0.546151      8.350953
  Cl     -5.015883     -0.196695      8.969441
  C      -6.882178     -3.260453      4.695338
  C      -3.527912     -5.495295      6.344325
  C      -2.491861     -5.349526      7.295833
  C      -2.782687     -5.105884      8.631572
  C      -4.112840     -5.001270      9.024783
  F      -4.372108     -4.699942     10.314180
  C      -5.168158     -5.183864      8.123533
  C      -6.587591     -5.133443      8.519832
  O      -7.529390     -5.224185      7.740534
  C      -7.022831     -5.142494      9.987958
  O      -6.864129     -6.136497     10.683540
  C      -7.815079     -3.897931     10.419037
  O      -7.840718     -2.870004      9.746580
  Cl     -8.603427     -4.117878     11.923158
  C      -4.855654     -5.425546      6.774990
  H      -1.842031     -1.471106      1.390756
  H      -2.571733      0.914628      1.548844
  H      -5.909985     -2.718374      2.201065
  H      -8.208142     -6.209143      3.625173
  H     -10.161935     -5.256207      4.794443
  H      -5.944239     -2.728145      4.623421
  H      -1.451940     -5.403701      6.970769
  H      -1.993830     -4.968136      9.370651
  H      -5.678058     -5.550657      6.073006
  N      -3.881919     -2.487919      5.265820
  H      -4.572845     -2.453849      6.043409
  H      -4.012314     -1.599683      4.762298
  H      -2.958371     -2.413615      5.704170
  N      -1.746089     -3.766070      3.879590
  N      -0.639469     -3.567020      3.934749
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.038144792405
  N      -3.432818     -3.617750      1.882166
  C      -2.613180     -4.278659      0.895984
  C      -2.323420     -5.677741      1.445445
  N      -3.383541     -6.056729      2.415833
  C      -4.677587     -6.345646      1.742025
  C      -5.812181     -6.203985      2.734530
  N      -5.702918     -4.938328      3.463323
  Mo     -3.790756     -4.227152      3.721180
  N      -3.210290     -5.644517      4.980548
  C      -2.297952     -6.671016      4.523531
  C      -2.938307     -7.211667      3.249781
  H      -2.198336     -7.471508      5.272629
  H      -1.286573     -6.275655      4.318857
  H      -3.825482     -7.795558      3.521989
  H      -2.259931     -7.857756      2.672195
  H      -6.754863     -6.253348      2.166187
  H      -5.830155     -7.058309      3.441097
  H      -4.803200     -5.610685      0.937318
  H      -4.659041     -7.353175      1.293866
  H      -1.661558     -3.751560      0.703403
  H      -3.157529     -4.316237     -0.064463
  H      -1.371960     -5.684640      1.990064
  H      -2.258633     -6.425517      0.638300
  C      -3.819242     -2.272832      1.828963
  C      -2.873849     -1.237057      1.616913
  C      -3.257800      0.089707      1.713565
  C      -4.570860      0.392990      2.082569
  F      -4.904182      1.695906      2.207069
  C      -5.537583     -0.592020      2.289881
  C      -6.961921     -0.298765      2.659924
  O      -7.874624     -1.022048      2.289738
  C      -7.271182      0.960557      3.503433
  O      -8.122104      1.763759      3.123846
  C      -6.416514      1.112933      4.744039
  O      -5.611490      0.273360      5.132444
  Cl     -6.634314      2.672456      5.560921
  C      -5.155473     -1.931975      2.107029
  C      -6.901196     -4.503725      4.042801
  C      -8.114022     -5.229781      4.073817
  C      -9.227707     -4.703575      4.732080
  C      -9.145953     -3.477502      5.381596
  F     -10.224352     -3.022800      6.063751
  C      -7.961381     -2.736079      5.386625
  C      -7.805575     -1.433857      6.116505
  O      -8.479604     -0.442031      5.825037
  C      -6.708912     -1.431076      7.140819
  O      -5.895931     -2.373157      7.255661
  C      -6.641684     -0.250806      8.074222
  O      -7.471498      0.560694      8.328370
  Cl     -5.016260     -0.198763      8.945933
  C      -6.884014     -3.261666      4.687258
  C      -3.534826     -5.493895      6.343173
  C      -2.498565     -5.357173      7.296020
  C      -2.788966     -5.120846      8.633156
  C      -4.119093     -5.010742      9.025955
  F      -4.377058     -4.714824     10.317126
  C      -5.175665     -5.177744      8.121420
  C      -6.594580     -5.115753      8.516895
  O      -7.540892     -5.195451      7.735718
  C      -7.024645     -5.174089     10.006302
  O      -6.858081     -6.194801     10.676243
  C      -7.809194     -3.933358     10.526772
  O      -7.843518     -2.886443      9.940946
  Cl     -8.589385     -4.202865     12.172380
  C      -4.863698     -5.416240      6.771904
  H      -1.838431     -1.487967      1.382964
  H      -2.552840      0.902857      1.537936
  H      -5.915477     -2.707180      2.194729
  H      -8.204260     -6.212906      3.614149
  H     -10.164424     -5.260248      4.773101
  H      -5.951516     -2.719331      4.621986
  H      -1.458583     -5.417245      6.971679
  H      -1.999638     -4.993267      9.374019
  H      -5.688371     -5.532396      6.067082
  N      -3.890261     -2.497368      5.262168
  H      -4.579868     -2.466330      6.040075
  H      -4.019587     -1.612581      4.754359
  H      -2.968946     -2.421558      5.698133
  N      -1.754740     -3.758953      3.875023
  N      -0.648849     -3.557864      3.929190
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.033535917986
  N      -3.449383     -3.624760      1.879936
  C      -2.642832     -4.284308      0.881726
  C      -2.340088     -5.680015      1.426975
  N      -3.385581     -6.060481      2.413140
  C      -4.690416     -6.353408      1.756393
  C      -5.813467     -6.212064      2.765307
  N      -5.697258     -4.945481      3.492740
  Mo     -3.780959     -4.232477      3.725661
  N      -3.183435     -5.645063      4.980339
  C      -2.271075     -6.667378      4.511152
  C      -2.925885     -7.211695      3.243321
  H      -2.159011     -7.467054      5.259167
  H      -1.263143     -6.268090      4.294022
  H      -3.808666     -7.797761      3.527042
  H      -2.252938     -7.857123      2.656754
  H      -6.764279     -6.263570      2.208603
  H      -5.821330     -7.065613      3.472669
  H      -4.828690     -5.620092      0.952422
  H      -4.676020     -7.361554      1.307488
  H      -1.695476     -3.754298      0.675515
  H      -3.200862     -4.325380     -0.071405
  H      -1.380074     -5.683035      1.957776
  H      -2.285249     -6.428123      0.618356
  C      -3.838000     -2.279965      1.831500
  C      -2.894068     -1.245647      1.607785
  C      -3.275875      0.081727      1.710278
  C      -4.583498      0.388256      2.095381
  F      -4.911030      1.692042      2.226053
  C      -5.549891     -0.593520      2.316498
  C      -6.965741     -0.298109      2.710234
  O      -7.879256     -1.026366      2.354875
  C      -7.274990      0.967237      3.551894
  O      -8.151735      1.758127      3.185141
  C      -6.407547      1.141426      4.775353
  O      -5.580409      0.312130      5.153276
  Cl     -6.642150      2.701978      5.588064
  C      -5.170747     -1.933485      2.128677
  C      -6.889846     -4.509935      4.085377
  C      -8.102272     -5.237336      4.130954
  C      -9.209176     -4.711610      4.797657
  C      -9.121679     -3.484150      5.441662
  F     -10.193402     -3.028550      6.131035
  C      -7.938267     -2.741190      5.432126
  C      -7.773732     -1.435423      6.151238
  O      -8.445392     -0.443011      5.865748
  C      -6.672192     -1.429724      7.159727
  O      -5.864796     -2.374006      7.273758
  C      -6.597679     -0.234846      8.076014
  O      -7.430462      0.585184      8.317835
  Cl     -4.967360     -0.169324      8.938630
  C      -6.867983     -3.265879      4.725348
  C      -3.502583     -5.499999      6.345504
  C      -2.470590     -5.343771      7.298911
  C      -2.768949     -5.099594      8.633358
  C      -4.102009     -5.004171      9.022402
  F      -4.367120     -4.699202     10.309771
  C      -5.151512     -5.204366      8.118480
  C      -6.574341     -5.169828      8.494012
  O      -7.494676     -5.303740      7.707957
  C      -7.055155     -5.139505      9.924256
  O      -6.973186     -6.063740     10.601286
  C      -7.940562     -3.901439     10.300970
  O      -8.014587     -2.875924      9.704925
  Cl     -8.830252     -4.183277     11.847006
  C      -4.830002     -5.447441      6.773974
  H      -1.862496     -1.497635      1.360481
  H      -2.572183      0.893868      1.526486
  H      -5.932837     -2.707424      2.229475
  H      -8.197198     -6.220733      3.675526
  H     -10.144801     -5.269466      4.849130
  H      -5.941548     -2.717248      4.650735
  H      -1.429253     -5.385870      6.976434
  H      -1.983848     -4.951418      9.374226
  H      -5.647998     -5.580131      6.069088
  N      -3.858036     -2.508202      5.276553
  H      -4.535511     -2.476964      6.069176
  H      -3.995371     -1.625070      4.770820
  H      -2.927758     -2.431613      5.696230
  N      -1.741261     -3.762431      3.851223
  N      -0.632481     -3.561727      3.885583
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.038806257250
  N      -3.442323     -3.621763      1.881034
  C      -2.629887     -4.284646      0.888608
  C      -2.334828     -5.682985      1.436950
  N      -3.387419     -6.060668      2.417338
  C      -4.688066     -6.350884      1.753374
  C      -5.816066     -6.205098      2.754608
  N      -5.700405     -4.937990      3.481270
  Mo     -3.785204     -4.227958      3.724408
  N      -3.196331     -5.642824      4.983184
  C      -2.284880     -6.669168      4.519538
  C      -2.935530     -7.213592      3.250333
  H      -2.178145     -7.468197      5.269116
  H      -1.274778     -6.272652      4.305570
  H      -3.821965     -7.797116      3.531055
  H      -2.261253     -7.862037      2.667610
  H      -6.763195     -6.254069      2.192412
  H      -5.830943     -7.057993      3.462803
  H      -4.819070     -5.617070      0.948560
  H      -4.674320     -7.360093      1.306065
  H      -1.678958     -3.757480      0.687773
  H      -3.181743     -4.324004     -0.067990
  H      -1.377578     -5.689275      1.972899
  H      -2.277118     -6.432273      0.629362
  C      -3.828483     -2.275812      1.832331
  C      -2.884941     -1.239655      1.614821
  C      -3.270106      0.086791      1.713775
  C      -4.581395      0.389437      2.090531
  F      -4.914185      1.691651      2.221336
  C      -5.545997     -0.595374      2.305310
  C      -6.964229     -0.302831      2.692703
  O      -7.871500     -1.030685      2.336575
  C      -7.261067      0.957563      3.532432
  O      -8.123036      1.737042      3.182358
  C      -6.402072      1.119941      4.760092
  O      -5.597428      0.290555      5.147643
  Cl     -6.633761      2.646669      5.617890
  C      -5.163757     -1.934547      2.119092
  C      -6.896387     -4.500135      4.062953
  C      -8.109277     -5.226318      4.095699
  C      -9.223617     -4.700071      4.750848
  C      -9.142351     -3.472861      5.396745
  F     -10.220650     -3.015370      6.075595
  C      -7.958250     -2.732596      5.400126
  C      -7.798340     -1.429340      6.123512
  O      -8.470667     -0.436887      5.837898
  C      -6.702554     -1.429062      7.147200
  O      -5.895229     -2.378763      7.265876
  C      -6.638184     -0.236223      8.071847
  O      -7.484280      0.580893      8.309240
  Cl     -5.012821     -0.177456      8.967950
  C      -6.879532     -3.257549      4.705369
  C      -3.519886     -5.495970      6.346939
  C      -2.487103     -5.346469      7.301411
  C      -2.783170     -5.103203      8.636519
  C      -4.115330     -5.002173      9.025445
  F      -4.380117     -4.701317     10.314103
  C      -5.166371     -5.191199      8.120392
  C      -6.587140     -5.148475      8.505934
  O      -7.520232     -5.270296      7.729539
  C      -7.039701     -5.158554      9.962684
  O      -6.859518     -6.137474     10.663149
  C      -7.844862     -3.919467     10.387800
  O      -7.866082     -2.920808      9.785761
  Cl     -8.653457     -4.135070     11.913697
  C      -4.848288     -5.433697      6.773994
  H      -1.851000     -1.489596      1.374476
  H      -2.566933      0.900559      1.534622
  H      -5.923166     -2.710598      2.213077
  H      -8.199395     -6.209139      3.637251
  H     -10.159818     -5.256912      4.791686
  H      -5.951569     -2.707379      4.643148
  H      -1.445786     -5.395689      6.979053
  H      -1.996981     -4.962014      9.378009
  H      -5.667890     -5.561145      6.069466
  N      -3.867679     -2.503683      5.276948
  H      -4.551431     -2.473866      6.064027
  H      -4.001499     -1.617573      4.772171
  H      -2.937852     -2.431582      5.703771
  N      -1.746540     -3.759152      3.860388
  N      -0.640498     -3.558083      3.902110
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.035648771832
  N      -3.439780     -3.617130      1.876468
  C      -2.618460     -4.279910      0.893122
  C      -2.325583     -5.676408      1.447163
  N      -3.383254     -6.055222      2.420112
  C      -4.676351     -6.349070      1.748416
  C      -5.810648     -6.206020      2.739699
  N      -5.704258     -4.937352      3.463391
  Mo     -3.793548     -4.222099      3.718307
  N      -3.208990     -5.633573      4.982600
  C      -2.293598     -6.657987      4.527541
  C      -2.933488     -7.205696      3.257288
  H      -2.188576     -7.455345      5.279243
  H      -1.285185     -6.258674      4.319329
  H      -3.817870     -7.791762      3.532274
  H      -2.253481     -7.850926      2.681909
  H      -6.752660     -6.259854      2.170967
  H      -5.826776     -7.057598      3.449792
  H      -4.803068     -5.617124      0.941235
  H      -4.656111     -7.357767      1.304306
  H      -1.668083     -3.751934      0.699256
  H      -3.161969     -4.321608     -0.067481
  H      -1.373743     -5.679829      1.990397
  H      -2.260402     -6.426569      0.642515
  C      -3.821216     -2.270513      1.826051
  C      -2.874128     -1.236294      1.614166
  C      -3.255915      0.090983      1.716913
  C      -4.568022      0.395242      2.091648
  F      -4.898816      1.698143      2.222143
  C      -5.535989     -0.589304      2.298215
  C      -6.959505     -0.298891      2.673115
  O      -7.869373     -1.019044      2.300545
  C      -7.258071      0.953099      3.521030
  O      -8.093195      1.747871      3.160326
  C      -6.400522      1.099661      4.744949
  O      -5.612943      0.274441      5.107791
  Cl     -6.583507      2.657093      5.561179
  C      -5.156126     -1.928689      2.109805
  C      -6.905475     -4.501304      4.035057
  C      -8.117920     -5.228837      4.061324
  C      -9.236604     -4.703135      4.713298
  C      -9.160113     -3.475185      5.362639
  F     -10.243107     -3.019598      6.038197
  C      -7.975247     -2.733364      5.373478
  C      -7.820908     -1.429684      6.103040
  O      -8.492913     -0.433593      5.799743
  C      -6.722257     -1.428779      7.133085
  O      -5.912187     -2.375388      7.256740
  C      -6.643955     -0.243920      8.058062
  O      -7.461415      0.577948      8.307775
  Cl     -5.017207     -0.202267      8.921252
  C      -6.893529     -3.258886      4.680175
  C      -3.540056     -5.492042      6.344587
  C      -2.503232     -5.358728      7.298183
  C      -2.792058     -5.131551      8.637154
  C      -4.121650     -5.027321      9.031543
  F      -4.379384     -4.739628     10.324894
  C      -5.180088     -5.190946      8.127356
  C      -6.597275     -5.131212      8.537453
  O      -7.561225     -5.207839      7.767420
  C      -6.988913     -5.173646     10.034309
  O      -6.834070     -6.193800     10.708839
  C      -7.784651     -3.938265     10.526424
  O      -7.844207     -2.886972      9.890395
  Cl     -8.530881     -4.204834     12.180799
  C      -4.870485     -5.419980      6.773751
  H      -1.839555     -1.488358      1.377096
  H      -2.550072      0.903631      1.542249
  H      -5.916342     -2.703329      2.198156
  H      -8.204286     -6.213594      3.602241
  H     -10.172937     -5.261633      4.749708
  H      -5.964626     -2.709857      4.622598
  H      -1.463073     -5.415597      6.972463
  H      -2.001887     -5.007091      9.378398
  H      -5.696684     -5.533311      6.067541
  N      -3.899409     -2.498926      5.260458
  H      -4.590078     -2.477485      6.035907
  H      -4.034734     -1.615691      4.751949
  H      -2.980796     -2.418504      5.700550
  N      -1.761755     -3.743365      3.867946
  N      -0.662940     -3.529330      3.921235
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.041078552337
  N      -3.453330     -3.623889      1.870348
  C      -2.640873     -4.287971      0.879408
  C      -2.338514     -5.681941      1.433768
  N      -3.384953     -6.060263      2.420760
  C      -4.686582     -6.359523      1.763100
  C      -5.812336     -6.213626      2.766782
  N      -5.700022     -4.941154      3.484802
  Mo     -3.786502     -4.224017      3.719125
  N      -3.187240     -5.628617      4.982041
  C      -2.271261     -6.650323      4.520983
  C      -2.923126     -7.205559      3.257520
  H      -2.156037     -7.444427      5.274509
  H      -1.265590     -6.247666      4.301079
  H      -3.803442     -7.793613      3.543776
  H      -2.246774     -7.851172      2.676107
  H      -6.760725     -6.271631      2.207354
  H      -5.820209     -7.061944      3.481066
  H      -4.822787     -5.631424      0.954333
  H      -4.669471     -7.370214      1.321292
  H      -1.693420     -3.757738      0.674111
  H      -3.194214     -4.334692     -0.075834
  H      -1.379871     -5.680807      1.966175
  H      -2.281133     -6.434622      0.629659
  C      -3.834589     -2.277291      1.822312
  C      -2.887952     -1.244938      1.599610
  C      -3.266825      0.083132      1.703379
  C      -4.574391      0.391079      2.088610
  F      -4.901057      1.695085      2.219025
  C      -5.542282     -0.590096      2.307431
  C      -6.959833     -0.293934      2.694570
  O      -7.874830     -1.016058      2.333642
  C      -7.260247      0.967668      3.539014
  O      -8.117198      1.766481      3.173003
  C      -6.393203      1.125618      4.763788
  O      -5.590709      0.283687      5.145980
  Cl     -6.590895      2.696564      5.566042
  C      -5.166311     -1.930613      2.119581
  C      -6.896057     -4.501204      4.066275
  C      -8.109066     -5.227822      4.105059
  C      -9.220935     -4.701822      4.764286
  C      -9.137765     -3.474305      5.409867
  F     -10.213803     -3.018641      6.093345
  C      -7.953434     -2.732766      5.408536
  C      -7.791007     -1.430539      6.135153
  O      -8.461398     -0.436686      5.848549
  C      -6.689194     -1.430516      7.150508
  O      -5.884208     -2.377068      7.265243
  C      -6.607635     -0.242448      8.072960
  O      -7.430554      0.581021      8.316519
  Cl     -4.980378     -0.196009      8.938876
  C      -6.878104     -3.257185      4.707238
  C      -3.516477     -5.488436      6.344926
  C      -2.486930     -5.335976      7.301765
  C      -2.787526     -5.099635      8.636608
  C      -4.120857     -5.006900      9.022768
  F      -4.388681     -4.707206     10.310757
  C      -5.169358     -5.197956      8.114915
  C      -6.591675     -5.160060      8.496378
  O      -7.523629     -5.283633      7.713295
  C      -7.046818     -5.176933      9.961936
  O      -6.895224     -6.167116     10.647281
  C      -7.891933     -3.938608     10.406998
  O      -7.935969     -2.896765      9.810742
  Cl     -8.736109     -4.209053     11.949624
  C      -4.846159     -5.434921      6.768972
  H      -1.856593     -1.498964      1.352552
  H      -2.561562      0.894183      1.520342
  H      -5.929263     -2.703467      2.217641
  H      -8.200548     -6.212713      3.650230
  H     -10.156726     -5.260224      4.809828
  H      -5.951937     -2.704849      4.641406
  H      -1.444974     -5.378216      6.981706
  H      -2.004069     -4.956219      9.380181
  H      -5.663419     -5.564293      6.061117
  N      -3.876254     -2.508028      5.273794
  H      -4.559636     -2.487774      6.058139
  H      -4.015371     -1.622216      4.770875
  H      -2.951154     -2.429569      5.703726
  N      -1.749486     -3.743754      3.843655
  N      -0.642784     -3.535113      3.878377
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.037719946878
  N      -3.450208     -3.623841      1.873853
  C      -2.634365     -4.286609      0.884987
  C      -2.334711     -5.682510      1.437419
  N      -3.383917     -6.060776      2.420616
  C      -4.683553     -6.355821      1.759213
  C      -5.809867     -6.209033      2.759815
  N      -5.698458     -4.938837      3.480869
  Mo     -3.786035     -4.224480      3.719630
  N      -3.192270     -5.633198      4.984374
  C      -2.277585     -6.658156      4.522541
  C      -2.927467     -7.209530      3.256400
  H      -2.165318     -7.454193      5.274420
  H      -1.270284     -6.257824      4.305009
  H      -3.811633     -7.795339      3.539955
  H      -2.251203     -7.857622      2.675730
  H      -6.756367     -6.263397      2.198312
  H      -5.821099     -7.058745      3.471421
  H      -4.816271     -5.624566      0.952051
  H      -4.668304     -7.366540      1.316465
  H      -1.685167     -3.757249      0.683831
  H      -3.184704     -4.329845     -0.072156
  H      -1.376564     -5.685407      1.971314
  H      -2.276519     -6.433565      0.632328
  C      -3.829666     -2.275490      1.831183
  C      -2.882680     -1.241320      1.616917
  C      -3.263588      0.085938      1.720506
  C      -4.574376      0.391723      2.097912
  F      -4.902834      1.694598      2.232907
  C      -5.542786     -0.590283      2.308462
  C      -6.962584     -0.293364      2.692935
  O      -7.871337     -1.015340      2.328483
  C      -7.252448      0.960383      3.540506
  O      -8.110116      1.739263      3.200034
  C      -6.392659      1.112385      4.767066
  O      -5.599618      0.278125      5.156976
  Cl     -6.616596      2.620064      5.650587
  C      -5.164083     -1.930494      2.119092
  C      -6.898217     -4.499274      4.053499
  C      -8.110657     -5.227757      4.077394
  C      -9.232615     -4.704716      4.724026
  C      -9.159968     -3.476753      5.371402
  F     -10.245005     -3.020393      6.041845
  C      -7.976908     -2.735038      5.384079
  C      -7.820594     -1.431574      6.109315
  O      -8.489149     -0.436254      5.816188
  C      -6.727450     -1.435710      7.142661
  O      -5.926273     -2.392484      7.271511
  C      -6.659584     -0.233714      8.061408
  O      -7.505146      0.594855      8.284023
  Cl     -5.038671     -0.189911      8.984053
  C      -6.890100     -3.257118      4.697928
  C      -3.524781     -5.497726      6.347539
  C      -2.494363     -5.353592      7.305630
  C      -2.793124     -5.119673      8.641888
  C      -4.126030     -5.020205      9.028398
  F      -4.392653     -4.722387     10.317623
  C      -5.176128     -5.200108      8.118945
  C      -6.597390     -5.140844      8.501705
  O      -7.533468     -5.224005      7.713285
  C      -7.038621     -5.138278      9.958990
  O      -6.890488     -6.091695     10.657999
  C      -7.776871     -3.913321     10.396399
  O      -7.838108     -2.948269      9.732028
  Cl     -8.456578     -4.081094     12.041502
  C      -4.855206     -5.436054      6.771060
  H      -1.849372     -1.493665      1.375569
  H      -2.557611      0.898246      1.544417
  H      -5.925089     -2.703887      2.209023
  H      -8.194495     -6.211282      3.618343
  H     -10.167576     -5.264376      4.756773
  H      -5.969222     -2.694490      4.649063
  H      -1.452184     -5.402755      6.985494
  H      -2.008269     -4.983792      9.386205
  H      -5.674333     -5.556982      6.062570
  N      -3.874631     -2.520228      5.286655
  H      -4.559021     -2.501465      6.072106
  H      -4.010747     -1.633657      4.783975
  H      -2.946587     -2.448293      5.715704
  N      -1.752612     -3.744869      3.846871
  N      -0.650257     -3.535371      3.884141
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.041871462869
  N      -3.458131     -3.626370      1.864232
  C      -2.645509     -4.292766      0.874547
  C      -2.341650     -5.685909      1.432381
  N      -3.384984     -6.062133      2.424024
  C      -4.687702     -6.364143      1.770608
  C      -5.810719     -6.213772      2.775784
  N      -5.697452     -4.938300      3.488377
  Mo     -3.784294     -4.219743      3.715778
  N      -3.180674     -5.619834      4.982720
  C      -2.264699     -6.642985      4.522548
  C      -2.920174     -7.204346      3.263256
  H      -2.145697     -7.433982      5.278725
  H      -1.260263     -6.239720      4.297223
  H      -3.799907     -7.792002      3.554925
  H      -2.244856     -7.852332      2.682096
  H      -6.759777     -6.274327      2.218388
  H      -5.817038     -7.058891      3.493634
  H      -4.825180     -5.638625      0.959616
  H      -4.672183     -7.376997      1.333163
  H      -1.698147     -3.762658      0.666951
  H      -3.199502     -4.341998     -0.080156
  H      -1.380960     -5.683727      1.961348
  H      -2.286595     -6.441093      0.630378
  C      -3.835455     -2.278073      1.820272
  C      -2.888159     -1.245896      1.598306
  C      -3.266341      0.082065      1.702635
  C      -4.573991      0.390219      2.088323
  F      -4.899966      1.694059      2.221008
  C      -5.542440     -0.590461      2.306212
  C      -6.960290     -0.292215      2.693929
  O      -7.874786     -1.010176      2.328429
  C      -7.251363      0.965627      3.540556
  O      -8.105101      1.757406      3.187235
  C      -6.387994      1.114715      4.767487
  O      -5.593028      0.278121      5.148334
  Cl     -6.593912      2.652462      5.614669
  C      -5.167318     -1.931273      2.116719
  C      -6.894291     -4.495424      4.064713
  C      -8.107386     -5.222310      4.098228
  C      -9.223848     -4.697092      4.750654
  C      -9.145302     -3.469089      5.396072
  F     -10.224887     -3.012934      6.074033
  C      -7.961533     -2.727983      5.399937
  C      -7.799792     -1.426396      6.127712
  O      -8.468892     -0.431395      5.842439
  C      -6.699629     -1.431697      7.147429
  O      -5.901063     -2.386210      7.266908
  C      -6.612578     -0.240008      8.066556
  O      -7.433423      0.587022      8.312202
  Cl     -4.985914     -0.204288      8.941011
  C      -6.880810     -3.251452      4.705340
  C      -3.514074     -5.483700      6.345310
  C      -2.486515     -5.331516      7.304624
  C      -2.789765     -5.097755      8.639683
  C      -4.123929     -5.007091      9.023851
  F      -4.394663     -4.710808     10.312126
  C      -5.170505     -5.195357      8.112818
  C      -6.593973     -5.153072      8.489106
  O      -7.523545     -5.258440      7.697891
  C      -7.052188     -5.178660      9.955820
  O      -6.912557     -6.167370     10.633389
  C      -7.877393     -3.943442     10.409538
  O      -7.927334     -2.920170      9.803377
  Cl     -8.681488     -4.191545     11.975102
  C      -4.844752     -5.430186      6.766708
  H      -1.856911     -1.500261      1.350738
  H      -2.560608      0.892994      1.520303
  H      -5.930011     -2.703510      2.212076
  H      -8.195523     -6.207370      3.643466
  H     -10.159025     -5.256266      4.791117
  H      -5.959266     -2.690088      4.648650
  H      -1.443717     -5.373521      6.986538
  H      -2.007524     -4.955624      9.385148
  H      -5.661295     -5.558066      6.056972
  N      -3.872962     -2.518293      5.284311
  H      -4.555208     -2.503205      6.070279
  H      -4.012634     -1.630850      4.784306
  H      -2.945217     -2.443871      5.712183
  N      -1.749495     -3.733481      3.830036
  N      -0.645736     -3.521003      3.857836
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.040921487429
  N      -3.472061     -3.625975      1.855691
  C      -2.659315     -4.295551      0.868696
  C      -2.350692     -5.685805      1.433236
  N      -3.388201     -6.063861      2.431943
  C      -4.690407     -6.374394      1.783038
  C      -5.811400     -6.220804      2.788037
  N      -5.700839     -4.938734      3.489505
  Mo     -3.788934     -4.214406      3.710960
  N      -3.175837     -5.606182      4.982369
  C      -2.254003     -6.622954      4.525691
  C      -2.911576     -7.197211      3.274047
  H      -2.124883     -7.407872      5.286507
  H      -1.254974     -6.212515      4.293063
  H      -3.783897     -7.789871      3.572775
  H      -2.234461     -7.841527      2.693223
  H      -6.760962     -6.290217      2.232538
  H      -5.812656     -7.059966      3.513332
  H      -4.830687     -5.654946      0.967378
  H      -4.672114     -7.389250      1.352130
  H      -1.714139     -3.763872      0.657424
  H      -3.213856     -4.351428     -0.085226
  H      -1.388627     -5.676995      1.958818
  H      -2.295799     -6.444128      0.634528
  C      -3.843718     -2.276245      1.814895
  C      -2.892558     -1.248108      1.589149
  C      -3.263470      0.081721      1.701841
  C      -4.566669      0.395743      2.098220
  F      -4.884829      1.701456      2.234342
  C      -5.539077     -0.580507      2.319784
  C      -6.954984     -0.278145      2.710687
  O      -7.873685     -0.995230      2.348920
  C      -7.244411      0.973960      3.571392
  O      -8.093866      1.787168      3.213590
  C      -6.360133      1.121645      4.777747
  O      -5.567916      0.266460      5.144142
  Cl     -6.501067      2.722807      5.537545
  C      -5.171471     -1.922391      2.124948
  C      -6.899101     -4.494958      4.064821
  C      -8.112111     -5.223140      4.101792
  C      -9.228058     -4.698026      4.755317
  C      -9.149518     -3.469335      5.400381
  F     -10.228973     -3.014458      6.079844
  C      -7.965391     -2.727580      5.403119
  C      -7.801995     -1.426205      6.131429
  O      -8.463734     -0.424705      5.830274
  C      -6.701782     -1.435876      7.154836
  O      -5.905766     -2.391032      7.276111
  C      -6.614043     -0.242449      8.074642
  O      -7.430791      0.608170      8.282908
  Cl     -4.991648     -0.222737      8.985058
  C      -6.886596     -3.249478      4.704703
  C      -3.513319     -5.477475      6.344717
  C      -2.488372     -5.316097      7.305094
  C      -2.794994     -5.087618      8.640036
  C      -4.130046     -5.017316      9.023692
  F      -4.405815     -4.731167     10.313116
  C      -5.172955     -5.225881      8.114128
  C      -6.596636     -5.213265      8.498362
  O      -7.526017     -5.375354      7.724994
  C      -7.053398     -5.181465      9.940577
  O      -6.852698     -6.133071     10.670759
  C      -7.890349     -3.950930     10.323654
  O      -7.965723     -2.950394      9.659174
  Cl     -8.658983     -4.165178     11.918654
  C      -4.843910     -5.448842      6.765930
  H      -1.864320     -1.506727      1.333576
  H      -2.555136      0.889834      1.516997
  H      -5.938979     -2.690598      2.224024
  H      -8.200303     -6.210104      3.649831
  H     -10.163009     -5.258602      4.797645
  H      -5.965464     -2.688533      4.646626
  H      -1.445006     -5.343359      6.987078
  H      -2.015157     -4.935593      9.385924
  H      -5.656087     -5.588667      6.055720
  N      -3.889533     -2.530509      5.294219
  H      -4.574470     -2.524166      6.073049
  H      -4.029409     -1.637807      4.801496
  H      -2.967190     -2.455214      5.728430
  N      -1.756194     -3.718028      3.814972
  N      -0.652244     -3.498792      3.836581
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.042461135483
  N      -3.472933     -3.628675      1.848578
  C      -2.660009     -4.300179      0.862682
  C      -2.350198     -5.689202      1.430460
  N      -3.385815     -6.064742      2.432388
  C      -4.688913     -6.377814      1.787054
  C      -5.807954     -6.220677      2.793205
  N      -5.696795     -4.936308      3.490079
  Mo     -3.785332     -4.210401      3.706185
  N      -3.169884     -5.598563      4.980972
  C      -2.248629     -6.617705      4.526082
  C      -2.907966     -7.196030      3.276921
  H      -2.118311     -7.400289      5.289092
  H      -1.249780     -6.207941      4.290413
  H      -3.780483     -7.787948      3.579083
  H      -2.231384     -7.842717      2.697024
  H      -6.758029     -6.292349      2.239400
  H      -5.807841     -7.057088      3.521457
  H      -4.830329     -5.661057      0.969149
  H      -4.671615     -7.394530      1.360119
  H      -1.715032     -3.768552      0.649456
  H      -3.215009     -4.358627     -0.090761
  H      -1.386854     -5.679283      1.953798
  H      -2.296951     -6.449761      0.633772
  C      -3.842663     -2.278272      1.809510
  C      -2.891711     -1.249867      1.583431
  C      -3.263148      0.079558      1.694212
  C      -4.566940      0.392943      2.089525
  F      -4.885984      1.698215      2.226015
  C      -5.538571     -0.583625      2.311789
  C      -6.953817     -0.280535      2.704312
  O      -7.871771     -0.994775      2.340515
  C      -7.237562      0.974431      3.558986
  O      -8.091501      1.773629      3.213177
  C      -6.360180      1.118465      4.774095
  O      -5.575977      0.263787      5.155248
  Cl     -6.523308      2.685499      5.585539
  C      -5.170677     -1.925612      2.117948
  C      -6.895114     -4.490140      4.062007
  C      -8.108311     -5.218130      4.094846
  C      -9.227321     -4.694131      4.744021
  C      -9.151908     -3.465867      5.389869
  F     -10.233480     -3.011534      6.066506
  C      -7.968567     -2.723985      5.395893
  C      -7.805728     -1.424991      6.128754
  O      -8.469352     -0.425813      5.839985
  C      -6.706204     -1.438207      7.151514
  O      -5.915620     -2.398757      7.272750
  C      -6.610416     -0.245871      8.070591
  O      -7.421399      0.600022      8.296730
  Cl     -4.987181     -0.231608      8.963659
  C      -6.885774     -3.244730      4.701291
  C      -3.511361     -5.472382      6.342702
  C      -2.487034     -5.316906      7.305088
  C      -2.794468     -5.091788      8.640622
  C      -4.129907     -5.014366      9.022511
  F      -4.405694     -4.726109     10.311624
  C      -5.173431     -5.208186      8.108909
  C      -6.597925     -5.174252      8.486860
  O      -7.530476     -5.298205      7.700771
  C      -7.050140     -5.185352      9.951169
  O      -6.892018     -6.162833     10.644601
  C      -7.889928     -3.955619     10.382644
  O      -7.956111     -2.939187      9.759053
  Cl     -8.685537     -4.198861     11.952847
  C      -4.843518     -5.433447      6.761326
  H      -1.863365     -1.508332      1.328030
  H      -2.555080      0.887870      1.509072
  H      -5.937352     -2.694168      2.215676
  H      -8.194178     -6.204900      3.642719
  H     -10.161726     -5.255285      4.782687
  H      -5.968475     -2.675917      4.650326
  H      -1.443208     -5.349667      6.988764
  H      -2.014735     -4.946540      9.388308
  H      -5.657542     -5.564483      6.048651
  N      -3.887364     -2.539779      5.301002
  H      -4.571539     -2.538501      6.081838
  H      -4.027458     -1.646187      4.810666
  H      -2.962290     -2.467632      5.733002
  N      -1.754186     -3.709685      3.802414
  N      -0.651116     -3.489821      3.817982
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.042459806658
  N      -3.483361     -3.634890      1.834737
  C      -2.673642     -4.313142      0.850096
  C      -2.359901     -5.698152      1.425651
  N      -3.388181     -6.068501      2.438933
  C      -4.695771     -6.389466      1.804814
  C      -5.809512     -6.222744      2.816779
  N      -5.694774     -4.931327      3.500798
  Mo     -3.780948     -4.202778      3.699652
  N      -3.154015     -5.578529      4.982290
  C      -2.231687     -6.598188      4.528150
  C      -2.900405     -7.190948      3.289092
  H      -2.091113     -7.373323      5.296848
  H      -1.236460     -6.185998      4.279730
  H      -3.769545     -7.782578      3.604366
  H      -2.226709     -7.841600      2.708544
  H      -6.762732     -6.300892      2.268769
  H      -5.804936     -7.051670      3.553497
  H      -4.842091     -5.680528      0.981071
  H      -4.680625     -7.410639      1.387007
  H      -1.729388     -3.782546      0.629053
  H      -3.232458     -4.379181     -0.100747
  H      -1.392263     -5.683710      1.941596
  H      -2.311967     -6.464748      0.633655
  C      -3.844153     -2.281919      1.799820
  C      -2.890657     -1.256070      1.571513
  C      -3.256887      0.074199      1.688866
  C      -4.558110      0.391332      2.090887
  F      -4.871802      1.697502      2.231541
  C      -5.533164     -0.582014      2.312392
  C      -6.949902     -0.274899      2.702354
  O      -7.873905     -0.975824      2.317783
  C      -7.234469      0.977069      3.560949
  O      -8.076928      1.785864      3.203428
  C      -6.374951      1.102896      4.797107
  O      -5.583528      0.264633      5.165096
  Cl     -6.563071      2.636152      5.655139
  C      -5.170207     -1.924956      2.113784
  C      -6.891273     -4.479545      4.071648
  C      -8.105099     -5.205917      4.108365
  C      -9.222663     -4.680882      4.757294
  C      -9.145496     -3.452729      5.401595
  F     -10.224411     -2.997879      6.080576
  C      -7.962405     -2.711790      5.403570
  C      -7.794269     -1.416221      6.140221
  O      -8.459362     -0.418329      5.870806
  C      -6.691756     -1.435488      7.155786
  O      -5.908958     -2.400989      7.275387
  C      -6.580219     -0.243522      8.068333
  O      -7.378518      0.599435      8.314572
  Cl     -4.952625     -0.230521      8.919697
  C      -6.881113     -3.232865      4.707453
  C      -3.502776     -5.459416      6.342933
  C      -2.487145     -5.293177      7.311364
  C      -2.806369     -5.068055      8.643646
  C      -4.144578     -5.003962      9.016174
  F      -4.431809     -4.715267     10.301994
  C      -5.178401     -5.214509      8.097065
  C      -6.605382     -5.202076      8.462133
  O      -7.524160     -5.354947      7.673147
  C      -7.079386     -5.204662      9.915375
  O      -6.914993     -6.175193     10.615569
  C      -7.923910     -3.977777     10.336583
  O      -7.995894     -2.968565      9.711673
  Cl     -8.711505     -4.215258     11.918412
  C      -4.836177     -5.437133      6.753530
  H      -1.864218     -1.517176      1.310985
  H      -2.546662      0.880654      1.503431
  H      -5.939387     -2.690574      2.209582
  H      -8.192581     -6.193079      3.659304
  H     -10.156596     -5.241753      4.798205
  H      -5.967437     -2.658978      4.657373
  H      -1.441676     -5.312386      7.001755
  H      -2.034048     -4.911203      9.395597
  H      -5.642255     -5.577609      6.036690
  N      -3.883885     -2.551990      5.311601
  H      -4.567140     -2.560968      6.095283
  H      -4.028208     -1.655360      4.829485
  H      -2.956916     -2.481161      5.741809
  N      -1.750030     -3.692360      3.774393
  N      -0.647481     -3.467560      3.775764
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.043356621004
  N      -3.502371     -3.641264      1.811850
  C      -2.691601     -4.327223      0.833781
  C      -2.368156     -5.703760      1.424050
  N      -3.389118     -6.071355      2.446952
  C      -4.695772     -6.406994      1.819927
  C      -5.807652     -6.233724      2.832996
  N      -5.696100     -4.933784      3.501265
  Mo     -3.784721     -4.194680      3.685854
  N      -3.141066     -5.548431      4.983429
  C      -2.214412     -6.566945      4.532220
  C      -2.888857     -7.180525      3.306286
  H      -2.058941     -7.331042      5.308976
  H      -1.225846     -6.148644      4.268542
  H      -3.752186     -7.773023      3.635932
  H      -2.215827     -7.834291      2.728307
  H      -6.761389     -6.322385      2.287837
  H      -5.797915     -7.053510      3.579623
  H      -4.847095     -5.708252      0.988419
  H      -4.675894     -7.432605      1.414082
  H      -1.750487     -3.795306      0.603853
  H      -3.251950     -4.407724     -0.115072
  H      -1.398487     -5.677767      1.935330
  H      -2.319376     -6.478331      0.640007
  C      -3.850517     -2.285790      1.780170
  C      -2.894233     -1.264655      1.542698
  C      -3.252417      0.066969      1.667550
  C      -4.546791      0.390039      2.086228
  F      -4.851132      1.697263      2.237177
  C      -5.524230     -0.578691      2.316643
  C      -6.931760     -0.264891      2.724682
  O      -7.858404     -0.967319      2.365126
  C      -7.195382      0.994625      3.577926
  O      -8.024979      1.814512      3.224679
  C      -6.323688      1.116161      4.798640
  O      -5.559454      0.251680      5.178880
  Cl     -6.488854      2.647236      5.664190
  C      -5.171553     -1.922908      2.109565
  C      -6.894431     -4.478227      4.066778
  C      -8.106805     -5.207384      4.110508
  C      -9.224700     -4.682012      4.758509
  C      -9.148956     -3.450939      5.398233
  F     -10.226875     -2.995634      6.078414
  C      -7.966701     -2.708859      5.396211
  C      -7.796837     -1.413425      6.131776
  O      -8.457426     -0.410219      5.854166
  C      -6.693334     -1.438237      7.152209
  O      -5.908308     -2.403596      7.268716
  C      -6.587017     -0.248574      8.073304
  O      -7.396267      0.590970      8.315315
  Cl     -4.961053     -0.245718      8.964986
  C      -6.885554     -3.228891      4.699278
  C      -3.497982     -5.440297      6.342998
  C      -2.487243     -5.268834      7.315721
  C      -2.812707     -5.053166      8.648242
  C      -4.152821     -5.003727      9.016573
  F      -4.447011     -4.722662     10.302882
  C      -5.181709     -5.218159      8.092339
  C      -6.610062     -5.217788      8.450866
  O      -7.523778     -5.360499      7.650847
  C      -7.090253     -5.236286      9.909847
  O      -6.950395     -6.219206     10.595106
  C      -7.931665     -4.003422     10.347981
  O      -7.989297     -2.983235      9.737798
  Cl     -8.746791     -4.251647     11.911541
  C      -4.832887     -5.432090      6.749262
  H      -1.872326     -1.529838      1.269460
  H      -2.540267      0.870200      1.476251
  H      -5.944952     -2.684653      2.209889
  H      -8.193817     -6.196876      3.665862
  H     -10.157065     -5.245426      4.803120
  H      -5.971720     -2.654850      4.646243
  H      -1.440636     -5.275212      7.008819
  H      -2.044205     -4.891598      9.403270
  H      -5.635416     -5.575523      6.028865
  N      -3.905618     -2.561850      5.306442
  H      -4.598840     -2.592923      6.082728
  H      -4.060448     -1.659197      4.837963
  H      -2.986204     -2.484737      5.752113
  N      -1.760571     -3.658883      3.743225
  N      -0.663835     -3.410394      3.737947
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.043865854011
  N      -3.526898     -3.649679      1.787539
  C      -2.707850     -4.335940      0.820064
  C      -2.369070     -5.700424      1.424651
  N      -3.384673     -6.065462      2.450977
  C      -4.689349     -6.415259      1.828902
  C      -5.800840     -6.241587      2.841209
  N      -5.699839     -4.935983      3.498065
  Mo     -3.793710     -4.185982      3.670786
  N      -3.133703     -5.514523      4.987529
  C      -2.201370     -6.530874      4.537095
  C      -2.873987     -7.161811      3.320509
  H      -2.029945     -7.285575      5.319415
  H      -1.221128     -6.104074      4.262442
  H      -3.731131     -7.756747      3.657861
  H      -2.197752     -7.816057      2.749422
  H      -6.753206     -6.341588      2.297731
  H      -5.783045     -7.054344      3.593842
  H      -4.847388     -5.724670      0.991280
  H      -4.661336     -7.443829      1.432894
  H      -1.772576     -3.798190      0.586778
  H      -3.265337     -4.432198     -0.128774
  H      -1.399736     -5.660699      1.935113
  H      -2.314864     -6.481766      0.649765
  C      -3.855740     -2.291400      1.765284
  C      -2.891311     -1.278019      1.526911
  C      -3.235702      0.055362      1.665469
  C      -4.524500      0.388216      2.093856
  F      -4.814798      1.697399      2.253586
  C      -5.511212     -0.571635      2.320377
  C      -6.918786     -0.245500      2.724925
  O      -7.852977     -0.940618      2.365300
  C      -7.169959      1.009101      3.590476
  O      -7.997557      1.836128      3.253596
  C      -6.302501      1.101961      4.818097
  O      -5.555019      0.210805      5.195039
  Cl     -6.392761      2.679265      5.623615
  C      -5.171119     -1.917895      2.105942
  C      -6.902469     -4.477474      4.056099
  C      -8.113519     -5.209497      4.101339
  C      -9.234853     -4.686597      4.746756
  C      -9.164321     -3.453633      5.384871
  F     -10.244858     -2.999864      6.063726
  C      -7.983951     -2.707653      5.381710
  C      -7.814274     -1.412341      6.120519
  O      -8.472747     -0.406301      5.845556
  C      -6.710725     -1.443529      7.144582
  O      -5.926276     -2.410940      7.259782
  C      -6.603460     -0.256452      8.070933
  O      -7.414974      0.588053      8.302908
  Cl     -4.971285     -0.236168      8.930211
  C      -6.899336     -3.225213      4.686591
  C      -3.502372     -5.431132      6.346492
  C      -2.491263     -5.269669      7.322839
  C      -2.815770     -5.076201      8.660221
  C      -4.156905     -5.035857      9.029614
  F      -4.452427     -4.772172     10.320961
  C      -5.188116     -5.232720      8.099977
  C      -6.616755     -5.219900      8.463175
  O      -7.543234     -5.326859      7.656335
  C      -7.071533     -5.248691      9.935353
  O      -6.940804     -6.235535     10.617198
  C      -7.903500     -4.015524     10.376320
  O      -7.955198     -2.998434      9.756630
  Cl     -8.718480     -4.255382     11.927400
  C      -4.840422     -5.430214      6.751730
  H      -1.874317     -1.550026      1.243053
  H      -2.517387      0.853257      1.475187
  H      -5.951389     -2.671769      2.199352
  H      -8.197564     -6.200876      3.659701
  H     -10.165161     -5.254086      4.791346
  H      -5.987789     -2.647407      4.634369
  H      -1.443602     -5.269396      7.014596
  H      -2.045949     -4.924247      9.418024
  H      -5.647040     -5.560112      6.026115
  N      -3.932012     -2.578686      5.300767
  H      -4.636710     -2.634741      6.068355
  H      -4.096299     -1.668675      4.848621
  H      -3.021677     -2.496111      5.762021
  N      -1.779693     -3.621709      3.714998
  N      -0.690303     -3.346279      3.707298
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.044619324884
  N      -3.555860     -3.663596      1.760727
  C      -2.735239     -4.354191      0.797636
  C      -2.380318     -5.706790      1.417475
  N      -3.384677     -6.062989      2.457664
  C      -4.693642     -6.431550      1.853003
  C      -5.798994     -6.250732      2.872809
  N      -5.701760     -4.935461      3.511505
  Mo     -3.797377     -4.175233      3.657425
  N      -3.114658     -5.472497      4.993437
  C      -2.177345     -6.485566      4.540972
  C      -2.857910     -7.141378      3.340577
  H      -1.984350     -7.227169      5.330583
  H      -1.207261     -6.049729      4.246529
  H      -3.707671     -7.736861      3.695947
  H      -2.182482     -7.800401      2.773699
  H      -6.754480     -6.364552      2.337341
  H      -5.770164     -7.052858      3.636334
  H      -4.863876     -5.754979      1.006724
  H      -4.661451     -7.465803      1.471785
  H      -1.805256     -3.812259      0.552362
  H      -3.296811     -4.468146     -0.146967
  H      -1.406755     -5.653156      1.919098
  H      -2.327939     -6.499417      0.653436
  C      -3.865039     -2.301694      1.748175
  C      -2.894819     -1.295428      1.501363
  C      -3.226110      0.039408      1.652021
  C      -4.506852      0.381321      2.098081
  F      -4.783118      1.691970      2.268380
  C      -5.498984     -0.570866      2.331322
  C      -6.899820     -0.234376      2.746645
  O      -7.839266     -0.924068      2.398482
  C      -7.135313      1.033265      3.599169
  O      -7.955478      1.863637      3.263090
  C      -6.259742      1.130505      4.815426
  O      -5.539515      0.218982      5.214173
  Cl     -6.349541      2.693896      5.646979
  C      -5.172910     -1.918923      2.108056
  C      -6.904175     -4.470514      4.065276
  C      -8.114031     -5.203578      4.119489
  C      -9.235029     -4.678955      4.763015
  C      -9.165282     -3.442032      5.393200
  F     -10.243743     -2.986171      6.073209
  C      -7.986657     -2.694269      5.381126
  C      -7.811755     -1.398705      6.118167
  O      -8.465166     -0.389204      5.847508
  C      -6.705261     -1.435797      7.136491
  O      -5.925957     -2.406876      7.249515
  C      -6.588414     -0.251080      8.062303
  O      -7.396703      0.587109      8.309729
  Cl     -4.956680     -0.248999      8.927764
  C      -6.902610     -3.213343      4.686811
  C      -3.494903     -5.411742      6.350864
  C      -2.494306     -5.238779      7.335162
  C      -2.831821     -5.056703      8.670715
  C      -4.175680     -5.042579      9.030078
  F      -4.485710     -4.789225     10.319819
  C      -5.195438     -5.257653      8.092943
  C      -6.626393     -5.273771      8.444380
  O      -7.540661     -5.425811      7.639337
  C      -7.098569     -5.289313      9.903899
  O      -6.955458     -6.267776     10.598550
  C      -7.937470     -4.056808     10.325626
  O      -7.997330     -3.044271      9.695366
  Cl     -8.744265     -4.291086     11.900265
  C      -4.834101     -5.441499      6.746929
  H      -1.884481     -1.573751      1.200992
  H      -2.503783      0.832340      1.456575
  H      -5.959826     -2.666421      2.202493
  H      -8.198016     -6.198281      3.685544
  H     -10.163369     -5.248775      4.813434
  H      -5.995067     -2.630042      4.630185
  H      -1.445348     -5.214660      7.033806
  H      -2.070827     -4.892155      9.434148
  H      -5.631923     -5.580707      6.015252
  N      -3.940745     -2.590073      5.297267
  H      -4.651188     -2.667655      6.062763
  H      -4.115724     -1.674998      4.860155
  H      -3.033701     -2.503064      5.765831
  N      -1.789343     -3.585893      3.672785
  N      -0.703704     -3.289610      3.650969
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.044914369080
  N      -3.582229     -3.679385      1.733841
  C      -2.759826     -4.375284      0.773520
  C      -2.392688     -5.719518      1.407095
  N      -3.387506     -6.062967      2.460988
  C      -4.701774     -6.448908      1.874534
  C      -5.801072     -6.258861      2.902170
  N      -5.704800     -4.934304      3.524102
  Mo     -3.801015     -4.167090      3.643407
  N      -3.096428     -5.433984      4.997874
  C      -2.157266     -6.446391      4.540318
  C      -2.848846     -7.125067      3.357755
  H      -1.944076     -7.176161      5.335616
  H      -1.195989     -6.003708      4.225134
  H      -3.694366     -7.717488      3.732021
  H      -2.176312     -7.792711      2.794985
  H      -6.760210     -6.383832      2.374615
  H      -5.763807     -7.051565      3.675746
  H      -4.884052     -5.786868      1.019906
  H      -4.667037     -7.489709      1.508762
  H      -1.832814     -3.830737      0.516220
  H      -3.326267     -4.504494     -0.166552
  H      -1.414201     -5.655460      1.899597
  H      -2.343916     -6.524685      0.653988
  C      -3.868953     -2.313434      1.732336
  C      -2.892178     -1.313697      1.481956
  C      -3.209040      0.022259      1.648621
  C      -4.481992      0.373810      2.110852
  F      -4.743560      1.686099      2.289680
  C      -5.481896     -0.569788      2.343605
  C      -6.882691     -0.221503      2.755158
  O      -7.831763     -0.894513      2.385608
  C      -7.115673      1.042723      3.614276
  O      -7.900346      1.905612      3.239954
  C      -6.259695      1.121371      4.850403
  O      -5.532170      0.228035      5.227875
  Cl     -6.371480      2.652615      5.726522
  C      -5.170277     -1.919602      2.107188
  C      -6.905616     -4.463680      4.074893
  C      -8.113966     -5.197556      4.140293
  C      -9.233254     -4.669955      4.783279
  C      -9.162424     -3.428414      5.403256
  F     -10.236780     -2.969439      6.086288
  C      -7.985217     -2.679939      5.379495
  C      -7.803013     -1.384447      6.111643
  O      -8.453678     -0.372139      5.848396
  C      -6.693761     -1.426918      7.126391
  O      -5.917156     -2.400087      7.237765
  C      -6.580757     -0.242553      8.056860
  O      -7.400433      0.598359      8.293448
  Cl     -4.948508     -0.248288      8.963718
  C      -6.903626     -3.201812      4.685967
  C      -3.482952     -5.392319      6.354826
  C      -2.490331     -5.210594      7.344937
  C      -2.837915     -5.034029      8.678677
  C      -4.183696     -5.037668      9.030055
  F      -4.504699     -4.789865     10.318093
  C      -5.193941     -5.268365      8.087447
  C      -6.626649     -5.310654      8.424622
  O      -7.523200     -5.486872      7.612682
  C      -7.124673     -5.330641      9.874932
  O      -6.988843     -6.311924     10.566468
  C      -7.966628     -4.095130     10.293794
  O      -8.022568     -3.081508      9.664070
  Cl     -8.788778     -4.329828     11.855212
  C      -4.822003     -5.443498      6.744121
  H      -1.888239     -1.597675      1.166311
  H      -2.481597      0.810001      1.451086
  H      -5.965108     -2.659456      2.195423
  H      -8.198624     -6.195918      3.714807
  H     -10.159697     -5.241443      4.842346
  H      -5.997848     -2.617135      4.621597
  H      -1.440862     -5.168327      7.048947
  H      -2.083968     -4.858737      9.445943
  H      -5.612022     -5.591516      6.009952
  N      -3.943809     -2.596578      5.286244
  H      -4.660753     -2.693910      6.045678
  H      -4.129507     -1.675302      4.866062
  H      -3.041667     -2.505154      5.765378
  N      -1.797786     -3.555156      3.635003
  N      -0.718631     -3.235593      3.605115
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.045339301583
  N      -3.607015     -3.688375      1.713746
  C      -2.778502     -4.385078      0.758868
  C      -2.400876     -5.721611      1.404952
  N      -3.387896     -6.060438      2.468384
  C      -4.701713     -6.464155      1.894823
  C      -5.797023     -6.268885      2.924420
  N      -5.706259     -4.936576      3.530797
  Mo     -3.807400     -4.158450      3.632576
  N      -3.085181     -5.399943      5.001876
  C      -2.140403     -6.407074      4.544126
  C      -2.836419     -7.106539      3.376031
  H      -1.910197     -7.126214      5.344365
  H      -1.188391     -5.955959      4.214163
  H      -3.674990     -7.699380      3.764231
  H      -2.163295     -7.777070      2.817760
  H      -6.756873     -6.405739      2.401380
  H      -5.752736     -7.052957      3.706790
  H      -4.892849     -5.815992      1.031805
  H      -4.661068     -7.509173      1.543936
  H      -1.856815     -3.835201      0.495724
  H      -3.344377     -4.528012     -0.179369
  H      -1.421190     -5.645749      1.892422
  H      -2.350336     -6.535003      0.661138
  C      -3.879024     -2.319166      1.721301
  C      -2.897322     -1.325432      1.463044
  C      -3.203237      0.011988      1.637654
  C      -4.469333      0.372166      2.114098
  F      -4.718547      1.686304      2.297801
  C      -5.473531     -0.564779      2.356047
  C      -6.867502     -0.207463      2.778292
  O      -7.813957     -0.887568      2.435164
  C      -7.083617      1.058595      3.636648
  O      -7.860884      1.928254      3.270273
  C      -6.220177      1.128514      4.860446
  O      -5.512058      0.216017      5.239596
  Cl     -6.283893      2.679811      5.709100
  C      -5.173670     -1.916334      2.113205
  C      -6.908715     -4.464033      4.077818
  C      -8.115634     -5.200697      4.148132
  C      -9.236957     -4.671841      4.787299
  C      -9.169809     -3.426288      5.401083
  F     -10.245532     -2.966943      6.082483
  C      -7.993875     -2.675632      5.374537
  C      -7.809803     -1.379051      6.107924
  O      -8.450559     -0.358423      5.825772
  C      -6.697781     -1.425481      7.122241
  O      -5.924488     -2.400609      7.231229
  C      -6.573703     -0.246922      8.054485
  O      -7.383545      0.581057      8.324031
  Cl     -4.932187     -0.237369      8.893012
  C      -6.911495     -3.197877      4.681930
  C      -3.479384     -5.375677      6.357196
  C      -2.493663     -5.189998      7.352971
  C      -2.848958     -5.025169      8.685949
  C      -4.195822     -5.045785      9.030926
  F      -4.525545     -4.810103     10.318681
  C      -5.198472     -5.282266      8.082529
  C      -6.632345     -5.342471      8.411888
  O      -7.521268     -5.509685      7.587798
  C      -7.142984     -5.360895      9.856104
  O      -7.009023     -6.340343     10.549339
  C      -7.977906     -4.125500     10.269855
  O      -8.030570     -3.120005      9.633268
  Cl     -8.792108     -4.346944     11.829403
  C      -4.818592     -5.443971      6.739939
  H      -1.899741     -1.614875      1.132162
  H      -2.472680      0.795363      1.433851
  H      -5.975192     -2.650454      2.202001
  H      -8.197859     -6.202273      3.728851
  H     -10.161901     -5.245892      4.849010
  H      -6.009895     -2.607675      4.614936
  H      -1.443705     -5.134123      7.062040
  H      -2.100616     -4.846218      9.457428
  H      -5.602594     -5.596017      6.001930
  N      -3.963867     -2.612051      5.286928
  H      -4.684454     -2.729743      6.038200
  H      -4.158527     -1.685438      4.882703
  H      -3.067454     -2.517027      5.775369
  N      -1.812954     -3.522110      3.607935
  N      -0.742678     -3.180732      3.572423
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.045524936904
  N      -3.615528     -3.693657      1.706590
  C      -2.779762     -4.385685      0.755616
  C      -2.400169     -5.720496      1.404332
  N      -3.386596     -6.055967      2.467375
  C      -4.700388     -6.463556      1.897940
  C      -5.795212     -6.267219      2.927189
  N      -5.707953     -4.933275      3.531173
  Mo     -3.810868     -4.154941      3.629824
  N      -3.084524     -5.391232      5.003695
  C      -2.139115     -6.397012      4.543770
  C      -2.834593     -7.098892      3.379082
  H      -1.903876     -7.115484      5.343207
  H      -1.190249     -5.942754      4.210863
  H      -3.672351     -7.690630      3.768575
  H      -2.160944     -7.770810      2.824298
  H      -6.754178     -6.406403      2.404310
  H      -5.750468     -7.050208      3.710348
  H      -4.895267     -5.819699      1.032006
  H      -4.658047     -7.509889      1.552108
  H      -1.861006     -3.831313      0.496205
  H      -3.341780     -4.531294     -0.184068
  H      -1.421289     -5.642173      1.892250
  H      -2.348241     -6.535526      0.663885
  C      -3.877495     -2.323766      1.720831
  C      -2.890853     -1.333963      1.463034
  C      -3.189829      0.004312      1.640100
  C      -4.455600      0.369976      2.114227
  F      -4.698548      1.685251      2.297220
  C      -5.465332     -0.562171      2.351743
  C      -6.861737     -0.196900      2.764302
  O      -7.816790     -0.863756      2.402735
  C      -7.075826      1.074324      3.615463
  O      -7.873938      1.922542      3.270257
  C      -6.225743      1.135211      4.855391
  O      -5.523274      0.212878      5.250572
  Cl     -6.281080      2.698849      5.689269
  C      -5.170467     -1.915704      2.111851
  C      -6.911346     -4.460263      4.075779
  C      -8.118123     -5.197633      4.142427
  C      -9.242167     -4.670400      4.779003
  C      -9.178587     -3.424672      5.392644
  F     -10.257096     -2.966181      6.071236
  C      -8.004570     -2.670709      5.365713
  C      -7.821392     -1.374342      6.100697
  O      -8.470449     -0.362811      5.848009
  C      -6.712607     -1.422279      7.116554
  O      -5.943110     -2.400109      7.225215
  C      -6.590202     -0.246889      8.054287
  O      -7.399173      0.589960      8.311807
  Cl     -4.950091     -0.242542      8.896388
  C      -6.918388     -3.192786      4.677135
  C      -3.480576     -5.377514      6.358834
  C      -2.491416     -5.203294      7.354361
  C      -2.842087     -5.048631      8.690065
  C      -4.188437     -5.067799      9.038495
  F      -4.514576     -4.843014     10.329575
  C      -5.195452     -5.291331      8.090276
  C      -6.629181     -5.344584      8.427616
  O      -7.528191     -5.509477      7.609442
  C      -7.124104     -5.362521      9.875867
  O      -6.982416     -6.339974     10.572165
  C      -7.969143     -4.130551     10.283916
  O      -8.032570     -3.125365      9.643866
  Cl     -8.772960     -4.354020     11.860737
  C      -4.820651     -5.442543      6.743558
  H      -1.895491     -1.627418      1.128495
  H      -2.455411      0.784646      1.437584
  H      -5.975612     -2.645465      2.192792
  H      -8.197252     -6.199643      3.724352
  H     -10.166436     -5.245818      4.838919
  H      -6.019551     -2.597611      4.612535
  H      -1.441254     -5.151268      7.061477
  H      -2.090377     -4.880007      9.461480
  H      -5.609501     -5.584107      6.004649
  N      -3.962847     -2.611862      5.283638
  H      -4.684648     -2.730753      6.031059
  H      -4.154948     -1.682738      4.883850
  H      -3.066427     -2.519459      5.772791
  N      -1.817822     -3.515067      3.599885
  N      -0.747837     -3.170979      3.564458
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.045757213774
  N      -3.615029     -3.694782      1.709214
  C      -2.774535     -4.382381      0.759115
  C      -2.396261     -5.719367      1.404798
  N      -3.385016     -6.054872      2.463890
  C      -4.698698     -6.460452      1.891855
  C      -5.796581     -6.265276      2.919604
  N      -5.710313     -4.933177      3.529353
  Mo     -3.813121     -4.158273      3.632466
  N      -3.086560     -5.397920      5.004793
  C      -2.141961     -6.403729      4.541402
  C      -2.836336     -7.100658      3.375102
  H      -1.907444     -7.125647      5.337985
  H      -1.192574     -5.948922      4.210521
  H      -3.676176     -7.691018      3.761924
  H      -2.163072     -7.773336      2.820688
  H      -6.754298     -6.400655      2.393606
  H      -5.755984     -7.051618      3.699314
  H      -4.893214     -5.815381      1.026350
  H      -4.656226     -7.506896      1.544864
  H      -1.855579     -3.825856      0.504812
  H      -3.333719     -4.525093     -0.182666
  H      -1.417986     -5.643148      1.894996
  H      -2.343154     -6.532951      0.663129
  C      -3.875901     -2.326158      1.726536
  C      -2.890919     -1.334045      1.472216
  C      -3.192199      0.002814      1.654187
  C      -4.458802      0.365236      2.128422
  F      -4.703871      1.679172      2.314444
  C      -5.467355     -0.568698      2.360078
  C      -6.867199     -0.208205      2.765852
  O      -7.818227     -0.879149      2.397825
  C      -7.093973      1.062017      3.616304
  O      -7.883790      1.917932      3.249085
  C      -6.239688      1.141801      4.848713
  O      -5.525243      0.233241      5.241204
  Cl     -6.323418      2.697765      5.693153
  C      -5.169510     -1.920255      2.116025
  C      -6.913726     -4.461340      4.074731
  C      -8.121012     -5.197323      4.140185
  C      -9.244589     -4.668231      4.776111
  C      -9.180217     -3.422482      5.389120
  F     -10.259127     -2.962182      6.065727
  C      -8.005381     -2.670165      5.363696
  C      -7.822084     -1.372517      6.096533
  O      -8.465256     -0.356123      5.827392
  C      -6.713366     -1.418915      7.113535
  O      -5.941818     -2.395371      7.223764
  C      -6.594775     -0.242576      8.049188
  O      -7.406973      0.589035      8.312178
  Cl     -4.954857     -0.237387      8.894433
  C      -6.919960     -3.194447      4.676239
  C      -3.480509     -5.385445      6.360497
  C      -2.488767     -5.220626      7.355596
  C      -2.836743     -5.067668      8.692297
  C      -4.183123     -5.077818      9.042336
  F      -4.506518     -4.854720     10.334560
  C      -5.193302     -5.289666      8.094268
  C      -6.627241     -5.329925      8.432040
  O      -7.528857     -5.494855      7.617262
  C      -7.118149     -5.353094      9.882995
  O      -6.982015     -6.333837     10.575346
  C      -7.953984     -4.118703     10.296221
  O      -8.012124     -3.113920      9.654546
  Cl     -8.757759     -4.338326     11.867214
  C      -4.821243     -5.440618      6.746662
  H      -1.895206     -1.624203      1.137338
  H      -2.458984      0.784849      1.455236
  H      -5.973636     -2.650794      2.191178
  H      -8.200872     -6.198732      3.721714
  H     -10.169757     -5.241688      4.835212
  H      -6.019744     -2.602345      4.609660
  H      -1.438347     -5.175768      7.061950
  H      -2.082716     -4.907122      9.463437
  H      -5.613217     -5.573672      6.007956
  N      -3.953566     -2.600658      5.273060
  H      -4.675689     -2.713424      6.020122
  H      -4.143275     -1.671765      4.871272
  H      -3.057622     -2.507636      5.762376
  N      -1.817569     -3.521969      3.606713
  N      -0.745784     -3.178739      3.578143
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.045835129535
  N      -3.621429     -3.699230      1.697242
  C      -2.778028     -4.389940      0.750088
  C      -2.405163     -5.728348      1.401171
  N      -3.389289     -6.058508      2.470358
  C      -4.706257     -6.469677      1.909779
  C      -5.797808     -6.264115      2.940084
  N      -5.705992     -4.927030      3.537719
  Mo     -3.808500     -4.149887      3.626434
  N      -3.071752     -5.382750      5.001567
  C      -2.126310     -6.387119      4.538681
  C      -2.832590     -7.096252      3.384732
  H      -1.883297     -7.103744      5.337550
  H      -1.180806     -5.930734      4.197006
  H      -3.669624     -7.683271      3.784635
  H      -2.163910     -7.774084      2.829367
  H      -6.758552     -6.403107      2.419361
  H      -5.755815     -7.043826      3.726736
  H      -4.905345     -5.833906      1.038609
  H      -4.667026     -7.520309      1.573324
  H      -1.857912     -3.833800      0.495034
  H      -3.335788     -4.535937     -0.192164
  H      -1.423563     -5.651938      1.885570
  H      -2.358248     -6.547058      0.663523
  C      -3.878045     -2.329434      1.720489
  C      -2.894951     -1.335632      1.462627
  C      -3.196228      0.000359      1.647686
  C      -4.460648      0.361886      2.128967
  F      -4.705041      1.675578      2.316307
  C      -5.466958     -0.572728      2.365539
  C      -6.865729     -0.211942      2.771766
  O      -7.810731     -0.889801      2.412157
  C      -7.091424      1.056175      3.622961
  O      -7.876375      1.916399      3.249313
  C      -6.239907      1.131712      4.858526
  O      -5.520286      0.231097      5.243443
  Cl     -6.322256      2.685595      5.704218
  C      -5.170037     -1.924076      2.117757
  C      -6.907642     -4.453522      4.084117
  C      -8.114803     -5.190102      4.152072
  C      -9.238195     -4.660404      4.786530
  C      -9.174475     -3.413495      5.396336
  F     -10.252817     -2.953990      6.073382
  C      -8.000318     -2.660959      5.368922
  C      -7.814489     -1.365247      6.103890
  O      -8.452942     -0.345997      5.831100
  C      -6.705495     -1.415272      7.120193
  O      -5.940537     -2.395805      7.230215
  C      -6.583978     -0.239148      8.056352
  O      -7.392286      0.600062      8.316010
  Cl     -4.944614     -0.246206      8.913740
  C      -6.915700     -3.185138      4.680481
  C      -3.468735     -5.374558      6.356171
  C      -2.483473     -5.211560      7.356801
  C      -2.840116     -5.060370      8.690783
  C      -4.188163     -5.071088      9.032727
  F      -4.518922     -4.849555     10.322516
  C      -5.191140     -5.283633      8.078979
  C      -6.626840     -5.332710      8.403111
  O      -7.515801     -5.496855      7.578123
  C      -7.139805     -5.364857      9.848298
  O      -7.010386     -6.351424     10.532885
  C      -7.980439     -4.133374     10.268606
  O      -8.044539     -3.127433      9.628876
  Cl     -8.782009     -4.356917     11.836892
  C      -4.809947     -5.431138      6.735046
  H      -1.901227     -1.624099      1.120784
  H      -2.464782      0.783141      1.445505
  H      -5.975219     -2.654916      2.192741
  H      -8.193476     -6.193491      3.738335
  H     -10.162918     -5.234535      4.847865
  H      -6.019736     -2.586813      4.613842
  H      -1.431969     -5.164911      7.070097
  H      -2.091563     -4.900207      9.466206
  H      -5.595598     -5.564647      5.993235
  N      -3.960235     -2.616007      5.287525
  H      -4.682485     -2.740348      6.028466
  H      -4.152030     -1.681682      4.898647
  H      -3.065455     -2.524808      5.780092
  N      -1.813715     -3.506255      3.585968
  N      -0.742764     -3.161199      3.550572
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.045994168956
  N      -3.627449     -3.702243      1.695074
  C      -2.777484     -4.391083      0.751890
  C      -2.403929     -5.728570      1.403606
  N      -3.389008     -6.058050      2.470161
  C      -4.703661     -6.471148      1.907274
  C      -5.798907     -6.266047      2.935748
  N      -5.710288     -4.928921      3.535881
  Mo     -3.814807     -4.151751      3.626745
  N      -3.073944     -5.381924      5.003685
  C      -2.128074     -6.385313      4.538390
  C      -2.833777     -7.094996      3.386590
  H      -1.882381     -7.101705      5.336705
  H      -1.184372     -5.927266      4.194652
  H      -3.671566     -7.679597      3.787736
  H      -2.166336     -7.774793      2.832552
  H      -6.757937     -6.403901      2.411479
  H      -5.760724     -7.046920      3.721543
  H      -4.902380     -5.837327      1.034553
  H      -4.661998     -7.521838      1.572886
  H      -1.857728     -3.832669      0.501533
  H      -3.330620     -4.537713     -0.192967
  H      -1.423474     -5.651148      1.889602
  H      -2.354886     -6.547412      0.666513
  C      -3.878970     -2.332106      1.719254
  C      -2.893722     -1.340979      1.457398
  C      -3.189880     -0.003863      1.644681
  C      -4.452050      0.362324      2.129268
  F      -4.690819      1.677357      2.317288
  C      -5.461987     -0.569005      2.366692
  C      -6.859697     -0.202987      2.772397
  O      -7.808838     -0.876692      2.410808
  C      -7.081952      1.066596      3.620055
  O      -7.863654      1.927037      3.246280
  C      -6.237251      1.137262      4.858957
  O      -5.521171      0.232943      5.247310
  Cl     -6.325015      2.687325      5.708762
  C      -5.169492     -1.921953      2.118896
  C      -6.913336     -4.457717      4.082294
  C      -8.119402     -5.196472      4.151882
  C      -9.242793     -4.666519      4.786858
  C      -9.180016     -3.418100      5.394940
  F     -10.258867     -2.958981      6.071881
  C      -8.006582     -2.663458      5.366159
  C      -7.822301     -1.365468      6.099001
  O      -8.463230     -0.348361      5.827300
  C      -6.713543     -1.410753      7.116837
  O      -5.942196     -2.386178      7.224112
  C      -6.601189     -0.238035      8.059187
  O      -7.417525      0.588534      8.329487
  Cl     -4.958489     -0.229014      8.905938
  C      -6.922153     -3.188273      4.677485
  C      -3.467946     -5.374321      6.358815
  C      -2.480210     -5.220327      7.358788
  C      -2.833734     -5.074172      8.694244
  C      -4.181251     -5.082022      9.038940
  F      -4.508704     -4.869547     10.331294
  C      -5.186755     -5.285613      8.085964
  C      -6.622043     -5.338286      8.413886
  O      -7.512382     -5.490445      7.587089
  C      -7.135131     -5.369955      9.856317
  O      -7.009614     -6.357915     10.539365
  C      -7.971470     -4.132955     10.273605
  O      -8.024707     -3.124004      9.640405
  Cl     -8.783427     -4.356497     11.838707
  C      -4.808853     -5.425776      6.739994
  H      -1.902002     -1.632097      1.110781
  H      -2.456189      0.776660      1.440569
  H      -5.977660     -2.650407      2.193567
  H      -8.197017     -6.200977      3.739521
  H     -10.167241     -5.241613      4.850206
  H      -6.024383     -2.593548      4.605477
  H      -1.428723     -5.177615      7.070770
  H      -2.082910     -4.921702      9.469204
  H      -5.595883     -5.553841      5.999446
  N      -3.955817     -2.599013      5.269582
  H      -4.679474     -2.720298      6.009196
  H      -4.148143     -1.664692      4.881890
  H      -3.063229     -2.505809      5.765179
  N      -1.821290     -3.505184      3.590365
  N      -0.755355     -3.151014      3.564796
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.046096441914
  N      -3.635023     -3.707858      1.685161
  C      -2.773257     -4.392959      0.751185
  C      -2.403716     -5.730351      1.405368
  N      -3.388989     -6.058363      2.471699
  C      -4.702483     -6.473516      1.910674
  C      -5.797664     -6.264913      2.936920
  N      -5.710544     -4.926380      3.533858
  Mo     -3.817566     -4.148487      3.621145
  N      -3.070171     -5.374492      5.001824
  C      -2.123012     -6.376333      4.536338
  C      -2.831705     -7.091440      3.390636
  H      -1.871385     -7.089977      5.335274
  H      -1.183080     -5.916160      4.187333
  H      -3.668175     -7.672949      3.797117
  H      -2.166568     -7.773995      2.838560
  H      -6.755531     -6.403410      2.411632
  H      -5.761493     -7.043508      3.724566
  H      -4.901897     -5.844498      1.034293
  H      -4.660582     -7.525591      1.582192
  H      -1.853360     -3.831708      0.511620
  H      -3.316063     -4.539725     -0.199338
  H      -1.424018     -5.653376      1.892216
  H      -2.355062     -6.549595      0.670064
  C      -3.878736     -2.336824      1.717740
  C      -2.891819     -1.346246      1.457691
  C      -3.183994     -0.009802      1.654454
  C      -4.444543      0.357318      2.143277
  F      -4.678732      1.672012      2.338343
  C      -5.457437     -0.572055      2.374730
  C      -6.857245     -0.204959      2.773905
  O      -7.809682     -0.870594      2.394027
  C      -7.086548      1.067305      3.616476
  O      -7.877765      1.918588      3.245043
  C      -6.242068      1.148852      4.853061
  O      -5.524345      0.243047      5.251779
  Cl     -6.345570      2.701333      5.700997
  C      -5.167594     -1.924264      2.120986
  C      -6.915483     -4.455519      4.078286
  C      -8.121413     -5.195344      4.143887
  C      -9.247403     -4.666240      4.775152
  C      -9.188528     -3.417596      5.383612
  F     -10.270935     -2.959624      6.056238
  C      -8.016480     -2.660868      5.357779
  C      -7.834455     -1.361433      6.090642
  O      -8.472731     -0.343831      5.816007
  C      -6.728969     -1.408275      7.113607
  O      -5.960477     -2.385901      7.222433
  C      -6.616274     -0.237608      8.057623
  O      -7.428970      0.590223      8.330403
  Cl     -4.975505     -0.237718      8.903566
  C      -6.929196     -3.185007      4.671525
  C      -3.465033     -5.374402      6.356353
  C      -2.474333     -5.242420      7.357603
  C      -2.824515     -5.106547      8.695385
  C      -4.171997     -5.102225      9.042203
  F      -4.495434     -4.899311     10.337731
  C      -5.182018     -5.281605      8.087686
  C      -6.617967     -5.316416      8.419369
  O      -7.516955     -5.460459      7.596902
  C      -7.119077     -5.358058      9.867568
  O      -6.996639     -6.350125     10.545367
  C      -7.953890     -4.123846     10.290486
  O      -8.012282     -3.115233      9.655391
  Cl     -8.756427     -4.348289     11.860466
  C      -4.807583     -5.412167      6.738672
  H      -1.901878     -1.637166      1.105924
  H      -2.448787      0.770131      1.453473
  H      -5.978050     -2.649509      2.188154
  H      -8.195979     -6.200394      3.733224
  H     -10.171626     -5.241721      4.835379
  H      -6.034986     -2.584929      4.600958
  H      -1.421906     -5.210997      7.069392
  H      -2.070431     -4.971889      9.471373
  H      -5.599133     -5.521252      5.996470
  N      -3.960359     -2.603797      5.268008
  H      -4.686678     -2.730536      6.002215
  H      -4.150764     -1.665023      4.889137
  H      -3.069824     -2.513167      5.767297
  N      -1.825493     -3.497690      3.578843
  N      -0.759113     -3.141201      3.556559
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.046169995455
  N      -3.637201     -3.710307      1.682177
  C      -2.767131     -4.393297      0.754116
  C      -2.402567     -5.732447      1.407161
  N      -3.389241     -6.058784      2.472175
  C      -4.702989     -6.472475      1.910463
  C      -5.799951     -6.261174      2.935746
  N      -5.711756     -4.922947      3.534709
  Mo     -3.818874     -4.147598      3.620953
  N      -3.066359     -5.373595      5.001767
  C      -2.120110     -6.375776      4.533866
  C      -2.832926     -7.091734      3.391731
  H      -1.865774     -7.088909      5.332390
  H      -1.181415     -5.915849      4.181075
  H      -3.670531     -7.668971      3.802300
  H      -2.171691     -7.778147      2.839427
  H      -6.757142     -6.396322      2.408196
  H      -5.768120     -7.040351      3.722787
  H      -4.901203     -5.844663      1.032830
  H      -4.662634     -7.525455      1.583545
  H      -1.844926     -3.831477      0.524133
  H      -3.301936     -4.537244     -0.201374
  H      -1.422620     -5.659206      1.894556
  H      -2.356004     -6.551171      0.671022
  C      -3.877796     -2.339827      1.718789
  C      -2.892778     -1.347708      1.457500
  C      -3.186459     -0.012229      1.656497
  C      -4.446695      0.352987      2.147505
  F      -4.682012      1.667066      2.344203
  C      -5.457595     -0.577982      2.379842
  C      -6.858147     -0.213047      2.775440
  O      -7.800061     -0.894227      2.413939
  C      -7.092516      1.063899      3.608386
  O      -7.881442      1.913071      3.226822
  C      -6.255872      1.151454      4.850631
  O      -5.534337      0.251363      5.252197
  Cl     -6.361050      2.712071      5.684749
  C      -5.166278     -1.929189      2.124205
  C      -6.917174     -4.452776      4.079442
  C      -8.122911     -5.192624      4.143856
  C      -9.248603     -4.663714      4.775082
  C      -9.189934     -3.415946      5.384502
  F     -10.272589     -2.959220      6.056965
  C      -8.018667     -2.658523      5.358987
  C      -7.837889     -1.358924      6.092012
  O      -8.478466     -0.344483      5.823236
  C      -6.733872     -1.402484      7.115861
  O      -5.962670     -2.377421      7.223969
  C      -6.628221     -0.232598      8.061587
  O      -7.445819      0.591924      8.334120
  Cl     -4.986449     -0.223795      8.904980
  C      -6.931670     -3.182553      4.672209
  C      -3.459724     -5.375314      6.356137
  C      -2.469344     -5.260289      7.359808
  C      -2.820361     -5.130234      8.697825
  C      -4.168077     -5.115515      9.043254
  F      -4.491121     -4.919638     10.339830
  C      -5.178212     -5.278192      8.086261
  C      -6.614764     -5.306109      8.414823
  O      -7.512489     -5.442161      7.590684
  C      -7.120687     -5.356754      9.861887
  O      -7.007546     -6.355671     10.531414
  C      -7.946423     -4.120241     10.294728
  O      -7.999061     -3.107991      9.664690
  Cl     -8.746876     -4.346692     11.867625
  C      -4.802880     -5.402191      6.737235
  H      -1.903660     -1.636230      1.102018
  H      -2.452992      0.768868      1.454473
  H      -5.976228     -2.655006      2.188365
  H      -8.197161     -6.197143      3.733190
  H     -10.173013     -5.238465      4.834852
  H      -6.037908     -2.582161      4.599182
  H      -1.416242     -5.237241      7.073952
  H      -2.066230     -5.008413      9.475684
  H      -5.594359     -5.499099      5.993526
  N      -3.952092     -2.592749      5.259618
  H      -4.679362     -2.718521      5.993439
  H      -4.141271     -1.652179      4.884615
  H      -3.061942     -2.502781      5.760507
  N      -1.824936     -3.498012      3.577268
  N      -0.757359     -3.141398      3.561047
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.046253038173
  N      -3.642779     -3.713497      1.674503
  C      -2.766119     -4.397934      0.752723
  C      -2.407491     -5.738424      1.407025
  N      -3.392740     -6.061932      2.476106
  C      -4.707702     -6.477013      1.918103
  C      -5.802607     -6.260742      2.944401
  N      -5.711370     -4.920521      3.539001
  Mo     -3.819005     -4.143905      3.617221
  N      -3.057960     -5.365931      4.999356
  C      -2.112069     -6.368017      4.530980
  C      -2.833110     -7.090963      3.396815
  H      -1.852334     -7.076964      5.331394
  H      -1.175876     -5.908633      4.170139
  H      -3.669668     -7.663806      3.816807
  H      -2.177047     -7.782066      2.843405
  H      -6.760948     -6.396166      2.418167
  H      -5.771148     -7.036870      3.734621
  H      -4.906169     -5.853046      1.038067
  H      -4.669654     -7.531617      1.595206
  H      -1.840586     -3.837286      0.530160
  H      -3.293361     -4.540847     -0.207264
  H      -1.425619     -5.668697      1.891529
  H      -2.366398     -6.558589      0.671096
  C      -3.878994     -2.342012      1.714959
  C      -2.893422     -1.350709      1.450758
  C      -3.183412     -0.015143      1.654058
  C      -4.441289      0.351902      2.149766
  F      -4.673400      1.666578      2.348053
  C      -5.454308     -0.577154      2.381872
  C      -6.856144     -0.206959      2.771707
  O      -7.800410     -0.882834      2.401526
  C      -7.089188      1.067073      3.606825
  O      -7.872153      1.919999      3.220889
  C      -6.261521      1.145643      4.857871
  O      -5.538302      0.248307      5.256454
  Cl     -6.377382      2.693849      5.707775
  C      -5.166170     -1.929499      2.124582
  C      -6.916938     -4.451043      4.084585
  C      -8.121750     -5.192848      4.150400
  C      -9.247308     -4.665293      4.782047
  C      -9.189675     -3.417233      5.391000
  F     -10.272081     -2.963127      6.064828
  C      -8.019591     -2.658257      5.364695
  C      -7.841043     -1.357910      6.097066
  O      -8.476934     -0.340193      5.811911
  C      -6.737410     -1.398616      7.121632
  O      -5.964754     -2.371464      7.230706
  C      -6.636177     -0.227193      8.066642
  O      -7.456403      0.596954      8.336864
  Cl     -4.994356     -0.215889      8.917567
  C      -6.933270     -3.180307      4.675476
  C      -3.449337     -5.368671      6.353768
  C      -2.460461     -5.267178      7.360037
  C      -2.813751     -5.141384      8.697738
  C      -4.161662     -5.119857      9.041105
  F      -4.485295     -4.930500     10.338272
  C      -5.170188     -5.272576      8.081713
  C      -6.607342     -5.304691      8.405763
  O      -7.499524     -5.429797      7.575465
  C      -7.125475     -5.357126      9.846031
  O      -7.016529     -6.358654     10.512283
  C      -7.955800     -4.119629     10.277154
  O      -8.005387     -3.102872      9.655389
  Cl     -8.765804     -4.353566     11.843785
  C      -4.792391     -5.389642      6.733384
  H      -1.906213     -1.639978      1.090025
  H      -2.449181      0.764997      1.450241
  H      -5.978244     -2.653573      2.187369
  H      -8.194831     -6.198394      3.741674
  H     -10.171100     -5.241414      4.843336
  H      -6.042390     -2.576205      4.599664
  H      -1.406758     -5.249337      7.077099
  H      -2.060678     -5.028810      9.477549
  H      -5.581389     -5.479802      5.988833
  N      -3.955084     -2.594136      5.260803
  H      -4.682465     -2.726334      5.992691
  H      -4.146010     -1.650945      4.893673
  H      -3.066825     -2.504352      5.764435
  N      -1.826375     -3.489821      3.567338
  N      -0.761359     -3.129759      3.552503
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.046280338349
  N      -3.644818     -3.714723      1.668737
  C      -2.764283     -4.400097      0.751544
  C      -2.408223     -5.740439      1.407562
  N      -3.393343     -6.063246      2.477915
  C      -4.707386     -6.479621      1.920000
  C      -5.802045     -6.262404      2.945292
  N      -5.711010     -4.921041      3.537333
  Mo     -3.819754     -4.142083      3.612491
  N      -3.056269     -5.360400      4.997315
  C      -2.109994     -6.362591      4.531530
  C      -2.832466     -7.089588      3.400094
  H      -1.848892     -7.068310      5.334259
  H      -1.174768     -5.903888      4.167996
  H      -3.667965     -7.661097      3.823616
  H      -2.177653     -7.781984      2.847392
  H      -6.760023     -6.399306      2.419019
  H      -5.769672     -7.036637      3.737408
  H      -4.904412     -5.856728      1.039149
  H      -4.669195     -7.534169      1.598312
  H      -1.837101     -3.840320      0.533874
  H      -3.285993     -4.542968     -0.211408
  H      -1.426207     -5.672340      1.891296
  H      -2.369109     -6.560977      0.671816
  C      -3.880317     -2.342643      1.710117
  C      -2.894310     -1.352166      1.444736
  C      -3.182229     -0.016563      1.652271
  C      -4.437971      0.351067      2.153324
  F      -4.667425      1.665689      2.356027
  C      -5.452117     -0.576980      2.385667
  C      -6.852406     -0.206804      2.779718
  O      -7.800059     -0.876650      2.401907
  C      -7.084657      1.065066      3.618412
  O      -7.860018      1.925316      3.229307
  C      -6.249948      1.146976      4.858861
  O      -5.532691      0.244432      5.256226
  Cl     -6.359278      2.697278      5.704683
  C      -5.166243     -1.928925      2.124072
  C      -6.917738     -4.451928      4.081899
  C      -8.121597     -5.195833      4.147255
  C      -9.247923     -4.670880      4.779806
  C      -9.191936     -3.423093      5.390414
  F     -10.274595     -2.972252      6.066173
  C      -8.023314     -2.661295      5.363315
  C      -7.846513     -1.360932      6.096625
  O      -8.488349     -0.347794      5.823784
  C      -6.744070     -1.399687      7.121789
  O      -5.970148     -2.371344      7.231326
  C      -6.643624     -0.227859      8.067252
  O      -7.464524      0.593848      8.339233
  Cl     -5.002794     -0.215536      8.921292
  C      -6.936282     -3.180695      4.672789
  C      -3.447581     -5.363018      6.351480
  C      -2.459243     -5.268869      7.358905
  C      -2.813114     -5.144898      8.696622
  C      -4.160940     -5.118806      9.039423
  F      -4.484241     -4.930848     10.336852
  C      -5.169387     -5.265367      8.079060
  C      -6.606771     -5.294347      8.401952
  O      -7.498560     -5.413396      7.570235
  C      -7.126980     -5.352829      9.842829
  O      -7.022955     -6.358031     10.504435
  C      -7.951227     -4.116138     10.282288
  O      -7.999510     -3.097825      9.662360
  Cl     -8.759744     -4.353196     11.846698
  C      -4.790885     -5.380322      6.730846
  H      -1.908337     -1.641902      1.080958
  H      -2.447643      0.763113      1.447920
  H      -5.979653     -2.652131      2.188350
  H      -8.193233     -6.201869      3.738420
  H     -10.170779     -5.249194      4.841368
  H      -6.047480     -2.573247      4.596909
  H      -1.405227     -5.254358      7.077133
  H      -2.060139     -5.037341      9.477169
  H      -5.579296     -5.466412      5.985791
  N      -3.961930     -2.598388      5.260243
  H      -4.689482     -2.736405      5.991323
  H      -4.154904     -1.654273      4.896660
  H      -3.074198     -2.508813      5.765512
  N      -1.829721     -3.484700      3.561382
  N      -0.766579     -3.121902      3.547255
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.046349159938
  N      -3.641125     -3.713924      1.669112
  C      -2.757701     -4.398268      0.754843
  C      -2.405002     -5.740159      1.408896
  N      -3.392535     -6.062863      2.476556
  C      -4.706198     -6.475924      1.915123
  C      -5.802464     -6.260260      2.938973
  N      -5.711605     -4.920159      3.534280
  Mo     -3.819726     -4.142810      3.611677
  N      -3.058463     -5.363144      4.996687
  C      -2.113620     -6.367137      4.531897
  C      -2.834909     -7.091348      3.398213
  H      -1.855129     -7.073358      5.334928
  H      -1.176841     -5.910580      4.170153
  H      -3.671717     -7.662040      3.819854
  H      -2.180443     -7.784026      2.845912
  H      -6.759311     -6.395261      2.410944
  H      -5.770844     -7.036021      3.729354
  H      -4.900014     -5.849433      1.036040
  H      -4.668706     -7.529337      1.589895
  H      -1.828536     -3.839609      0.543753
  H      -3.274313     -4.537714     -0.211222
  H      -1.423498     -5.676514      1.893911
  H      -2.367360     -6.558781      0.671331
  C      -3.878303     -2.342570      1.710306
  C      -2.893106     -1.351251      1.446666
  C      -3.183091     -0.016127      1.653965
  C      -4.439692      0.349461      2.153917
  F      -4.671156      1.663400      2.357811
  C      -5.452357     -0.580042      2.385771
  C      -6.852679     -0.212740      2.780995
  O      -7.798443     -0.885427      2.405891
  C      -7.089131      1.064177      3.613881
  O      -7.873057      1.916506      3.226327
  C      -6.260095      1.149910      4.861183
  O      -5.538333      0.250503      5.261238
  Cl     -6.378277      2.702325      5.704903
  C      -5.164795     -1.931126      2.123466
  C      -6.919003     -4.450444      4.077465
  C      -8.123194     -5.193489      4.139840
  C      -9.250150     -4.669240      4.771788
  C      -9.194300     -3.422621      5.384856
  F     -10.277528     -2.971956      6.059848
  C      -8.025565     -2.661508      5.359992
  C      -7.850773     -1.360411      6.091880
  O      -8.491174     -0.346302      5.811808
  C      -6.750758     -1.399616      7.121383
  O      -5.975947     -2.370815      7.234209
  C      -6.651023     -0.226721      8.065615
  O      -7.471737      0.595590      8.333697
  Cl     -5.012244     -0.212828      8.920397
  C      -6.937726     -3.179995      4.670196
  C      -3.448389     -5.365302      6.351228
  C      -2.457696     -5.280592      7.357636
  C      -2.808425     -5.158253      8.696594
  C      -4.155515     -5.125293      9.042140
  F      -4.475304     -4.938745     10.340954
  C      -5.167092     -5.263194      8.082981
  C      -6.604010     -5.283078      8.410269
  O      -7.500832     -5.404591      7.584277
  C      -7.117353     -5.343316      9.853841
  O      -7.014641     -6.349287     10.514711
  C      -7.939183     -4.107185     10.296478
  O      -7.986468     -3.087141      9.678783
  Cl     -8.747615     -4.348397     11.861313
  C      -4.791868     -5.376580      6.733174
  H      -1.906570     -1.639827      1.084053
  H      -2.449471      0.764478      1.450304
  H      -5.977031     -2.655251      2.187323
  H      -8.195181     -6.198365      3.728617
  H     -10.173189     -5.246832      4.830578
  H      -6.049506     -2.571196      4.596160
  H      -1.403736     -5.271980      7.074263
  H      -2.053097     -5.057711      9.476255
  H      -5.582784     -5.456344      5.988483
  N      -3.960639     -2.597481      5.258999
  H      -4.688363     -2.734599      5.991081
  H      -4.151633     -1.653297      4.893464
  H      -3.072573     -2.509802      5.764209
  N      -1.828729     -3.488946      3.562990
  N      -0.762804     -3.130719      3.549637
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.046387262354
  N      -3.640490     -3.713033      1.668438
  C      -2.753093     -4.396094      0.757367
  C      -2.403867     -5.739846      1.409520
  N      -3.392604     -6.061622      2.476099
  C      -4.706603     -6.472714      1.912837
  C      -5.803770     -6.258180      2.936383
  N      -5.712805     -4.918853      3.534189
  Mo     -3.820282     -4.142271      3.610980
  N      -3.058403     -5.362588      4.996536
  C      -2.114607     -6.367637      4.531542
  C      -2.836648     -7.090909      3.397667
  H      -1.856675     -7.073694      5.334800
  H      -1.177138     -5.912557      4.169534
  H      -3.674179     -7.660458      3.819470
  H      -2.183188     -7.784584      2.845334
  H      -6.760249     -6.391997      2.407480
  H      -5.772130     -7.035022      3.725523
  H      -4.898511     -5.843514      1.035206
  H      -4.669721     -7.525457      1.584724
  H      -1.821876     -3.838070      0.553486
  H      -3.263932     -4.532366     -0.212155
  H      -1.422047     -5.680813      1.894485
  H      -2.369020     -6.557196      0.670478
  C      -3.877517     -2.341941      1.710804
  C      -2.892073     -1.350564      1.448562
  C      -3.181996     -0.015728      1.657063
  C      -4.439443      0.349087      2.155153
  F      -4.672036      1.662814      2.358834
  C      -5.452767     -0.580465      2.383391
  C      -6.855856     -0.211983      2.771695
  O      -7.799750     -0.886370      2.396470
  C      -7.093225      1.063196      3.606261
  O      -7.874396      1.916707      3.216865
  C      -6.266258      1.147009      4.855869
  O      -5.547779      0.245111      5.258266
  Cl     -6.380552      2.698710      5.700337
  C      -5.164617     -1.931783      2.122317
  C      -6.920273     -4.449523      4.077734
  C      -8.124243     -5.192797      4.138770
  C      -9.251189     -4.670691      4.772131
  C      -9.195293     -3.425815      5.388192
  F     -10.278163     -2.977150      6.064805
  C      -8.027195     -2.663981      5.363589
  C      -7.854667     -1.363167      6.096039
  O      -8.495314     -0.349734      5.812303
  C      -6.755597     -1.398905      7.125103
  O      -5.978174     -2.367507      7.241110
  C      -6.658873     -0.221746      8.063909
  O      -7.481748      0.600905      8.325823
  Cl     -5.021610     -0.199960      8.917673
  C      -6.939392     -3.179948      4.672117
  C      -3.446720     -5.365959      6.351424
  C      -2.455125     -5.291397      7.357764
  C      -2.804440     -5.173426      8.697504
  C      -4.150961     -5.135248      9.044262
  F      -4.468990     -4.953368     10.344108
  C      -5.163903     -5.263314      8.085089
  C      -6.600422     -5.278129      8.414383
  O      -7.499756     -5.389630      7.588405
  C      -7.111487     -5.337354      9.857393
  O      -7.009798     -6.343797     10.518390
  C      -7.934073     -4.100575     10.299537
  O      -7.977751     -3.077214      9.687900
  Cl     -8.747143     -4.348587     11.862998
  C      -4.790152     -5.372453      6.734566
  H      -1.905361     -1.639010      1.086404
  H      -2.448133      0.765067      1.454804
  H      -5.976466     -2.655409      2.182414
  H      -8.196570     -6.196261      3.724948
  H     -10.173925     -5.248550      4.829534
  H      -6.053102     -2.568190      4.598316
  H      -1.401201     -5.287204      7.074226
  H      -2.048031     -5.080860      9.477115
  H      -5.581968     -5.446057      5.989567
  N      -3.959578     -2.596283      5.258830
  H      -4.685460     -2.734641      5.993023
  H      -4.150880     -1.652798      4.892611
  H      -3.070880     -2.509042      5.762820
  N      -1.828646     -3.490077      3.562857
  N      -0.760638     -3.135401      3.548895
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.046428294915
  N      -3.639920     -3.713356      1.664815
  C      -2.746777     -4.395690      0.758561
  C      -2.402656     -5.741561      1.409899
  N      -3.392812     -6.061008      2.476018
  C      -4.706510     -6.471256      1.910571
  C      -5.805184     -6.257577      2.933198
  N      -5.714462     -4.918287      3.532480
  Mo     -3.821658     -4.141695      3.607973
  N      -3.058647     -5.359800      4.996015
  C      -2.115801     -6.366085      4.531590
  C      -2.839010     -7.089925      3.398941
  H      -1.858114     -7.071144      5.335715
  H      -1.177822     -5.912678      4.168461
  H      -3.677484     -7.657375      3.821871
  H      -2.186926     -7.785658      2.847363
  H      -6.761076     -6.390885      2.402908
  H      -5.773999     -7.034962      3.721869
  H      -4.896027     -5.839949      1.034024
  H      -4.669533     -7.523332      1.580257
  H      -1.812990     -3.838402      0.563538
  H      -3.249806     -4.529149     -0.215387
  H      -1.420411     -5.687787      1.894400
  H      -2.371571     -6.558398      0.669926
  C      -3.876876     -2.342434      1.707433
  C      -2.891357     -1.351346      1.444298
  C      -3.180490     -0.016527      1.654344
  C      -4.437214      0.348305      2.154431
  F      -4.669199      1.662079      2.359054
  C      -5.450794     -0.581033      2.382947
  C      -6.853763     -0.211943      2.771417
  O      -7.798141     -0.885838      2.396430
  C      -7.090467      1.063746      3.605446
  O      -7.869641      1.918208      3.214775
  C      -6.267838      1.143996      4.858206
  O      -5.551699      0.240442      5.260241
  Cl     -6.380146      2.695253      5.702878
  C      -5.163671     -1.932630      2.121043
  C      -6.922024     -4.449673      4.076438
  C      -8.125093     -5.194444      4.137649
  C      -9.251928     -4.674930      4.773281
  C      -9.196184     -3.431031      5.391585
  F     -10.278134     -2.984946      6.071197
  C      -8.029143     -2.667440      5.365696
  C      -7.859200     -1.366140      6.097417
  O      -8.500975     -0.353835      5.809526
  C      -6.762161     -1.397949      7.128447
  O      -5.980296     -2.362265      7.247844
  C      -6.671917     -0.217889      8.065268
  O      -7.500318      0.600658      8.322903
  Cl     -5.036925     -0.184107      8.921611
  C      -6.941693     -3.180257      4.671763
  C      -3.444695     -5.363419      6.351353
  C      -2.452717     -5.300283      7.357786
  C      -2.801088     -5.186047      8.697972
  C      -4.146999     -5.140997      9.045507
  F      -4.463427     -4.963231     10.346100
  C      -5.160755     -5.258824      8.086174
  C      -6.597001     -5.268700      8.415229
  O      -7.495917     -5.374654      7.589647
  C      -7.111897     -5.332966      9.857189
  O      -7.018891     -6.344216     10.512362
  C      -7.926289     -4.094303     10.308876
  O      -7.960866     -3.065044      9.706282
  Cl     -8.745697     -4.351159     11.866957
  C      -4.787810     -5.363810      6.735540
  H      -1.905486     -1.640084      1.080040
  H      -2.446632      0.764129      1.451333
  H      -5.976155     -2.655974      2.180772
  H      -8.197372     -6.197226      3.721717
  H     -10.173897     -5.254223      4.830740
  H      -6.057369     -2.565675      4.596522
  H      -1.398840     -5.301169      7.074658
  H      -2.043917     -5.102046      9.477553
  H      -5.579610     -5.431259      5.990524
  N      -3.960629     -2.593356      5.254556
  H      -4.684919     -2.734000      5.989419
  H      -4.152833     -1.650261      4.888318
  H      -3.071977     -2.506838      5.758951
  N      -1.830489     -3.489589      3.562085
  N      -0.762739     -3.135700      3.548462
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.046465543164
  N      -3.638265     -3.714646      1.658075
  C      -2.737984     -4.396045      0.757843
  C      -2.401235     -5.744622      1.409650
  N      -3.393152     -6.059714      2.475964
  C      -4.706401     -6.469840      1.908770
  C      -5.806510     -6.256116      2.929717
  N      -5.715950     -4.916294      3.528922
  Mo     -3.822825     -4.139778      3.602233
  N      -3.060068     -5.353951      4.995444
  C      -2.117964     -6.361769      4.532301
  C      -2.842181     -7.087346      3.401817
  H      -1.860411     -7.065671      5.337451
  H      -1.179570     -5.909944      4.168079
  H      -3.681961     -7.652309      3.825697
  H      -2.190982     -7.785787      2.852352
  H      -6.761607     -6.389525      2.398058
  H      -5.776347     -7.033402      3.718552
  H      -4.893536     -5.837056      1.032871
  H      -4.668959     -7.521556      1.577449
  H      -1.801684     -3.839206      0.572954
  H      -3.231885     -4.526946     -0.221003
  H      -1.418512     -5.696677      1.893510
  H      -2.374887     -6.561817      0.669913
  C      -3.875107     -2.343844      1.701051
  C      -2.890062     -1.352201      1.437889
  C      -3.179440     -0.017848      1.650416
  C      -4.435375      0.345963      2.153757
  F      -4.666869      1.659322      2.361141
  C      -5.448003     -0.583978      2.383261
  C      -6.849768     -0.217156      2.775489
  O      -7.793340     -0.892322      2.402083
  C      -7.088475      1.061296      3.606166
  O      -7.867564      1.915594      3.211413
  C      -6.268798      1.143671      4.859828
  O      -5.553185      0.241170      5.262806
  Cl     -6.386365      2.693686      5.706292
  C      -5.161398     -1.935007      2.118179
  C      -6.922957     -4.447552      4.073291
  C      -8.124986     -5.193862      4.135026
  C      -9.251918     -4.677037      4.772839
  C      -9.196543     -3.433914      5.393012
  F     -10.277374     -2.989974      6.075846
  C      -8.030857     -2.668369      5.364924
  C      -7.862879     -1.366172      6.094907
  O      -8.506416     -0.355880      5.806060
  C      -6.769517     -1.395383      7.130972
  O      -5.984293     -2.356150      7.256096
  C      -6.686398     -0.212377      8.066673
  O      -7.520756      0.600474      8.320717
  Cl     -5.055851     -0.168572      8.931992
  C      -6.943428     -3.177772      4.668898
  C      -3.444124     -5.359239      6.351236
  C      -2.450774     -5.309535      7.356883
  C      -2.796650     -5.201948      8.698234
  C      -4.141654     -5.151030      9.048108
  F      -4.455337     -4.982335     10.350486
  C      -5.157360     -5.255552      8.089229
  C      -6.593039     -5.261739      8.421177
  O      -7.493919     -5.352238      7.595314
  C      -7.108344     -5.329195      9.861860
  O      -7.022123     -6.344057     10.512747
  C      -7.917934     -4.088467     10.319045
  O      -7.943059     -3.052546      9.728762
  Cl     -8.750293     -4.358678     11.868514
  C      -4.786877     -5.352595      6.737379
  H      -1.905058     -1.640356      1.071192
  H      -2.446203      0.763252      1.447227
  H      -5.974406     -2.658602      2.177739
  H      -8.196932     -6.196082      3.717030
  H     -10.172788     -5.258099      4.830334
  H      -6.062394     -2.558614      4.592845
  H      -1.397079     -5.316001      7.073120
  H      -2.037692     -5.129039      9.477168
  H      -5.579505     -5.412296      5.992783
  N      -3.964073     -2.592817      5.250474
  H      -4.686656     -2.736944      5.984798
  H      -4.156752     -1.649724      4.884124
  H      -3.075275     -2.508616      5.755247
  N      -1.832121     -3.487726      3.558367
  N      -0.764174     -3.135827      3.542134
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.046501229074
  N      -3.636962     -3.714898      1.654282
  C      -2.733005     -4.395169      0.756545
  C      -2.400470     -5.745299      1.408862
  N      -3.393322     -6.057636      2.475313
  C      -4.705930     -6.468614      1.906974
  C      -5.807149     -6.254964      2.926670
  N      -5.717066     -4.914843      3.525473
  Mo     -3.824025     -4.138425      3.598968
  N      -3.063193     -5.350340      4.995854
  C      -2.120357     -6.357927      4.532948
  C      -2.843660     -7.084346      3.403114
  H      -1.862697     -7.062170      5.337832
  H      -1.182066     -5.905503      4.169384
  H      -3.683994     -7.649016      3.825880
  H      -2.191577     -7.783187      2.855280
  H      -6.761785     -6.388678      2.394060
  H      -5.778494     -7.032297      3.715586
  H      -4.892617     -5.835619      1.031160
  H      -4.667200     -7.520290      1.575869
  H      -1.796284     -3.837625      0.576301
  H      -3.223137     -4.525035     -0.224277
  H      -1.417644     -5.699363      1.892709
  H      -2.376035     -6.563120      0.669956
  C      -3.873379     -2.344015      1.697323
  C      -2.888154     -1.351975      1.434968
  C      -3.177190     -0.017857      1.649181
  C      -4.433308      0.345800      2.152660
  F      -4.664379      1.659165      2.360458
  C      -5.446499     -0.584038      2.380089
  C      -6.849315     -0.217029      2.770160
  O      -7.794030     -0.890448      2.392795
  C      -7.086636      1.057391      3.605392
  O      -7.863373      1.914003      3.212649
  C      -6.264848      1.136000      4.855756
  O      -5.553737      0.229646      5.259004
  Cl     -6.372930      2.687627      5.700270
  C      -5.159943     -1.935285      2.114587
  C      -6.922886     -4.446762      4.072028
  C      -8.123801     -5.194907      4.135986
  C      -9.250433     -4.680345      4.776526
  C      -9.195347     -3.437572      5.397259
  F     -10.275014     -2.995314      6.083311
  C      -8.030840     -2.670058      5.366450
  C      -7.863732     -1.367418      6.096080
  O      -8.507491     -0.357934      5.805596
  C      -6.772314     -1.394168      7.133970
  O      -5.984297     -2.352070      7.261875
  C      -6.696222     -0.210039      8.069977
  O      -7.536474      0.597291      8.322523
  Cl     -5.068445     -0.155547      8.936464
  C      -6.943614     -3.176705      4.667974
  C      -3.446723     -5.357376      6.351801
  C      -2.452557     -5.312056      7.356713
  C      -2.797057     -5.208041      8.698635
  C      -4.141737     -5.155443      9.049625
  F      -4.454430     -4.990936     10.352724
  C      -5.158287     -5.253840      8.091042
  C      -6.593624     -5.255516      8.423620
  O      -7.495244     -5.341820      7.599360
  C      -7.110129     -5.330262      9.864862
  O      -7.032887     -6.350362     10.508518
  C      -7.910484     -4.087472     10.332496
  O      -7.925541     -3.046295      9.751205
  Cl     -8.749030     -4.365321     11.876131
  C      -4.789138     -5.347577      6.738741
  H      -1.903201     -1.640056      1.067845
  H      -2.443641      0.763364      1.447234
  H      -5.973327     -2.658534      2.171884
  H      -8.195138     -6.196890      3.716948
  H     -10.170219     -5.263308      4.835417
  H      -6.064304     -2.555177      4.590309
  H      -1.399073     -5.319631      7.072347
  H      -2.037202     -5.139090      9.476970
  H      -5.582330     -5.403221      5.994551
  N      -3.967069     -2.591353      5.247618
  H      -4.688494     -2.736599      5.981426
  H      -4.160248     -1.648795      4.880484
  H      -3.077676     -2.508642      5.751617
  N      -1.832898     -3.486827      3.557365
  N      -0.764408     -3.136853      3.537657
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.046541925496
  N      -3.635639     -3.716154      1.651217
  C      -2.730114     -4.395571      0.754098
  C      -2.399885     -5.745906      1.407479
  N      -3.392996     -6.055687      2.474478
  C      -4.705149     -6.468455      1.906174
  C      -5.806925     -6.253951      2.925106
  N      -5.716995     -4.913434      3.522287
  Mo     -3.824698     -4.137134      3.596587
  N      -3.067159     -5.347270      4.997073
  C      -2.122410     -6.353580      4.533979
  C      -2.843589     -7.081205      3.404206
  H      -1.864266     -7.058671      5.338089
  H      -1.184676     -5.899166      4.171755
  H      -3.684218     -7.646527      3.825204
  H      -2.189664     -7.779625      2.858079
  H      -6.761509     -6.388071      2.392089
  H      -5.780335     -7.030815      3.714617
  H      -4.892916     -5.837114      1.029391
  H      -4.664949     -7.520694      1.577209
  H      -1.794206     -3.836659      0.575003
  H      -3.219795     -4.525697     -0.226911
  H      -1.417098     -5.699303      1.891493
  H      -2.376037     -6.564962      0.670201
  C      -3.871218     -2.345073      1.694048
  C      -2.885862     -1.352841      1.431208
  C      -3.174574     -0.018738      1.645787
  C      -4.430669      0.345683      2.149569
  F      -4.660779      1.659429      2.356298
  C      -5.444037     -0.583924      2.377664
  C      -6.847158     -0.217072      2.767346
  O      -7.791536     -0.891611      2.390496
  C      -7.085712      1.058625      3.599950
  O      -7.865860      1.912891      3.207529
  C      -6.263429      1.138995      4.849308
  O      -5.551090      0.234122      5.254523
  Cl     -6.375295      2.690498      5.695146
  C      -5.157497     -1.935471      2.112480
  C      -6.920876     -4.445998      4.072769
  C      -8.120627     -5.195940      4.141063
  C      -9.246209     -4.682848      4.784752
  C      -9.191148     -3.439685      5.404174
  F     -10.269304     -2.998062      6.093247
  C      -8.027918     -2.670258      5.369163
  C      -7.860418     -1.366513      6.097581
  O      -8.502528     -0.356829      5.804563
  C      -6.770471     -1.391220      7.136323
  O      -5.981149     -2.347137      7.266397
  C      -6.701134     -0.207098      8.073376
  O      -7.546513      0.595499      8.325207
  Cl     -5.076397     -0.146133      8.941197
  C      -6.941453     -3.175261      4.668090
  C      -3.451766     -5.356900      6.352634
  C      -2.457509     -5.311698      7.357381
  C      -2.801867     -5.212180      8.699532
  C      -4.146677     -5.161989      9.050359
  F      -4.460129     -5.002551     10.353837
  C      -5.162898     -5.256458      8.091316
  C      -6.597964     -5.255446      8.423771
  O      -7.500174     -5.331837      7.598952
  C      -7.114715     -5.337945      9.865513
  O      -7.044700     -6.363256     10.501886
  C      -7.904761     -4.093231     10.343241
  O      -7.910493     -3.047643      9.768576
  Cl     -8.746338     -4.376160     11.883888
  C      -4.793988     -5.346817      6.738875
  H      -1.901121     -1.641053      1.063214
  H      -2.440946      0.762456      1.443703
  H      -5.971408     -2.658446      2.169264
  H      -8.191256     -6.198144      3.722638
  H     -10.164828     -5.267523      4.846640
  H      -6.063701     -2.552133      4.587628
  H      -1.404219     -5.317255      7.072871
  H      -2.042056     -5.144355      9.477816
  H      -5.587216     -5.399536      5.994635
  N      -3.969220     -2.589388      5.244983
  H      -4.689752     -2.733491      5.978879
  H      -4.162210     -1.647869      4.876241
  H      -3.078764     -2.508110      5.746305
  N      -1.832701     -3.486203      3.556613
  N      -0.763927     -3.138073      3.531853
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.046584577652
  N      -3.631906     -3.717652      1.645508
  C      -2.724627     -4.397255      0.750326
  C      -2.398586     -5.747530      1.406293
  N      -3.393255     -6.053429      2.473317
  C      -4.704997     -6.467905      1.905271
  C      -5.807298     -6.249649      2.922701
  N      -5.715707     -4.908506      3.516392
  Mo     -3.824587     -4.133387      3.591881
  N      -3.073240     -5.341550      4.998278
  C      -2.126166     -6.347195      4.535590
  C      -2.844819     -7.077412      3.406231
  H      -1.867463     -7.052552      5.339444
  H      -1.189059     -5.890691      4.174310
  H      -3.686546     -7.642482      3.825906
  H      -2.189027     -7.776526      2.862872
  H      -6.761834     -6.383005      2.389148
  H      -5.784824     -7.025081      3.713703
  H      -4.893568     -5.840146      1.025981
  H      -4.664106     -7.521736      1.581071
  H      -1.788884     -3.837859      0.572562
  H      -3.213720     -4.527493     -0.230933
  H      -1.416363     -5.700036      1.891828
  H      -2.374869     -6.568532      0.671580
  C      -3.866541     -2.346583      1.687903
  C      -2.882978     -1.352095      1.426273
  C      -3.174248     -0.019115      1.642057
  C      -4.430998      0.343182      2.145790
  F      -4.662273      1.656187      2.353843
  C      -5.442784     -0.587986      2.372404
  C      -6.846675     -0.224417      2.761499
  O      -7.789124     -0.901604      2.383529
  C      -7.087454      1.048589      3.595665
  O      -7.871085      1.900587      3.205817
  C      -6.262371      1.131019      4.842481
  O      -5.546941      0.229111      5.248959
  Cl     -6.376300      2.684181      5.687301
  C      -5.153421     -1.938451      2.105468
  C      -6.916553     -4.440624      4.072499
  C      -8.114485     -5.192551      4.148159
  C      -9.238110     -4.680611      4.795926
  C      -9.182891     -3.436426      5.412211
  F     -10.258671     -2.994676      6.105116
  C      -8.021585     -2.665138      5.370723
  C      -7.852982     -1.359097      6.095611
  O      -8.490998     -0.348351      5.796932
  C      -6.766433     -1.383182      7.139155
  O      -5.975911     -2.337752      7.271495
  C      -6.707889     -0.203053      8.082859
  O      -7.560904      0.590564      8.337351
  Cl     -5.086809     -0.135072      8.955239
  C      -6.936405     -3.169006      4.666467
  C      -3.460027     -5.354333      6.353170
  C      -2.465072     -5.309466      7.357774
  C      -2.808670     -5.215966      8.700647
  C      -4.153734     -5.170286      9.051842
  F      -4.467933     -5.019559     10.356552
  C      -5.170065     -5.259974      8.092519
  C      -6.604699     -5.257857      8.426991
  O      -7.509114     -5.323024      7.603635
  C      -7.119275     -5.351712      9.868442
  O      -7.058032     -6.383614     10.494570
  C      -7.897686     -4.103087     10.356239
  O      -7.888605     -3.051170      9.794130
  Cl     -8.749429     -4.393641     11.890364
  C      -4.802269     -5.344450      6.738963
  H      -1.897503     -1.637756      1.058638
  H      -2.442085      0.763667      1.441388
  H      -5.966138     -2.662376      2.159937
  H      -8.183975     -6.195427      3.731839
  H     -10.154945     -5.267047      4.863038
  H      -6.059877     -2.544605      4.581378
  H      -1.411946     -5.311884      7.072307
  H      -2.048463     -5.149226      9.478827
  H      -5.596326     -5.392656      5.995080
  N      -3.971641     -2.584433      5.239930
  H      -4.693599     -2.726131      5.973209
  H      -4.163011     -1.642753      4.870006
  H      -3.079494     -2.506721      5.738404
  N      -1.830366     -3.484870      3.552659
  N      -0.760142     -3.140523      3.520728
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.046610478095
  N      -3.631073     -3.718252      1.643706
  C      -2.723446     -4.398640      0.749800
  C      -2.397568     -5.747844      1.406560
  N      -3.392988     -6.053346      2.472868
  C      -4.704282     -6.468228      1.904592
  C      -5.806832     -6.248592      2.921267
  N      -5.714392     -4.907427      3.513981
  Mo     -3.824903     -4.131929      3.590262
  N      -3.076286     -5.340259      4.998282
  C      -2.127942     -6.345294      4.536917
  C      -2.844540     -7.076581      3.406626
  H      -1.869551     -7.049835      5.341543
  H      -1.191026     -5.888244      4.176277
  H      -3.686090     -7.641839      3.826048
  H      -2.188046     -7.775335      2.864163
  H      -6.761275     -6.381165      2.387342
  H      -5.785241     -7.023393      3.712876
  H      -4.892361     -5.842128      1.024005
  H      -4.663533     -7.522467      1.582172
  H      -1.787214     -3.839849      0.572865
  H      -3.211621     -4.528726     -0.231932
  H      -1.415974     -5.699995      1.893139
  H      -2.373350     -6.569039      0.672077
  C      -3.865209     -2.347084      1.685839
  C      -2.881458     -1.353333      1.421996
  C      -3.171979     -0.019987      1.637221
  C      -4.428132      0.343582      2.141825
  F      -4.658545      1.657121      2.348488
  C      -5.440455     -0.586894      2.370446
  C      -6.844613     -0.221889      2.758758
  O      -7.786406     -0.899967      2.382080
  C      -7.086658      1.053153      3.589821
  O      -7.872450      1.903351      3.199226
  C      -6.262971      1.137516      4.838659
  O      -5.544263      0.238541      5.245391
  Cl     -6.384792      2.688493      5.686530
  C      -5.151556     -1.937852      2.104553
  C      -6.914484     -4.440104      4.073132
  C      -8.111063     -5.193902      4.152541
  C      -9.233683     -4.683477      4.802951
  C      -9.178861     -3.438763      5.418253
  F     -10.253662     -2.998404      6.113647
  C      -8.019006     -2.665552      5.373338
  C      -7.851198     -1.358095      6.096373
  O      -8.487602     -0.347376      5.794130
  C      -6.766193     -1.379791      7.141098
  O      -5.973908     -2.332704      7.274019
  C      -6.713264     -0.201182      8.086936
  O      -7.569387      0.588907      8.342323
  Cl     -5.093413     -0.129493      8.960196
  C      -6.934660     -3.168281      4.666737
  C      -3.464126     -5.353464      6.352756
  C      -2.469312     -5.310937      7.358018
  C      -2.813054     -5.220191      8.701110
  C      -4.158198     -5.175044      9.052029
  F      -4.472955     -5.027754     10.357263
  C      -5.174316     -5.261421      8.092270
  C      -6.608681     -5.258485      8.427793
  O      -7.514222     -5.315474      7.604649
  C      -7.121778     -5.359332      9.868846
  O      -7.064303     -6.395119     10.489001
  C      -7.892471     -4.109271     10.363605
  O      -7.875721     -3.054211      9.807005
  Cl     -8.746416     -4.402439     11.896054
  C      -4.806557     -5.343389      6.738309
  H      -1.896504     -1.639486      1.052893
  H      -2.439896      0.762485      1.434516
  H      -5.964704     -2.661356      2.159966
  H      -8.179455     -6.197336      3.737415
  H     -10.149365     -5.271433      4.873403
  H      -6.059188     -2.542568      4.578661
  H      -1.416143     -5.313009      7.072520
  H      -2.053004     -5.155207      9.479716
  H      -5.600837     -5.389063      5.994500
  N      -3.973431     -2.581607      5.237106
  H      -4.695395     -2.721533      5.971685
  H      -4.164195     -1.640315      4.866452
  H      -3.080016     -2.504778      5.732782
  N      -1.830315     -3.484829      3.551154
  N      -0.759437     -3.142414      3.517781
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.046634152473
  N      -3.630218     -3.718689      1.641262
  C      -2.721968     -4.400602      0.749654
  C      -2.395606     -5.748519      1.407517
  N      -3.392354     -6.053746      2.472546
  C      -4.703716     -6.468496      1.904287
  C      -5.806534     -6.246970      2.920625
  N      -5.712644     -4.905629      3.512604
  Mo     -3.824839     -4.129541      3.588170
  N      -3.078221     -5.337564      4.997932
  C      -2.129481     -6.343255      4.538702
  C      -2.844733     -7.076033      3.407723
  H      -1.871830     -7.045785      5.345178
  H      -1.192133     -5.887161      4.177647
  H      -3.686577     -7.640399      3.828200
  H      -2.188378     -7.775795      2.866330
  H      -6.761093     -6.378337      2.386628
  H      -5.784664     -7.021028      3.712898
  H      -4.890527     -5.844008      1.022253
  H      -4.664116     -7.523281      1.583277
  H      -1.784355     -3.843452      0.573892
  H      -3.208173     -4.530635     -0.233051
  H      -1.414662     -5.701117      1.895379
  H      -2.370707     -6.569820      0.672836
  C      -3.864246     -2.347760      1.683061
  C      -2.881290     -1.354047      1.417440
  C      -3.172357     -0.020837      1.632612
  C      -4.427854      0.342161      2.138771
  F      -4.658677      1.655396      2.346404
  C      -5.439718     -0.588451      2.368389
  C      -6.843651     -0.223350      2.757074
  O      -7.785255     -0.900723      2.378882
  C      -7.086516      1.051809      3.588229
  O      -7.873303      1.901403      3.198288
  C      -6.262511      1.138114      4.837698
  O      -5.540405      0.241242      5.242771
  Cl     -6.389855      2.687854      5.686915
  C      -5.150475     -1.939080      2.102076
  C      -6.912287     -4.438198      4.074035
  C      -8.107426     -5.193432      4.157772
  C      -9.228565     -4.683867      4.810704
  C      -9.173456     -3.438633      5.424907
  F     -10.246846     -2.999344      6.122838
  C      -8.015111     -2.663934      5.375872
  C      -7.848349     -1.354963      6.096193
  O      -8.482784     -0.344324      5.788863
  C      -6.765774     -1.374203      7.143140
  O      -5.970586     -2.324815      7.276445
  C      -6.719177     -0.197793      8.091189
  O      -7.578451      0.588933      8.346818
  Cl     -5.100179     -0.121730      8.965332
  C      -6.932404     -3.166216      4.666645
  C      -3.467468     -5.350625      6.351903
  C      -2.473863     -5.311983      7.358840
  C      -2.818806     -5.224065      8.701787
  C      -4.164101     -5.178889      9.051355
  F      -4.480485     -5.034862     10.356747
  C      -5.179111     -5.261842      8.090452
  C      -6.613189     -5.259806      8.426210
  O      -7.518913     -5.307632      7.602441
  C      -7.126005     -5.368929      9.865986
  O      -7.072973     -6.409550     10.478496
  C      -7.886758     -4.117073     10.370148
  O      -7.859577     -3.058125      9.820910
  Cl     -8.743163     -4.412771     11.900952
  C      -4.810262     -5.340931      6.736609
  H      -1.896695     -1.639478      1.047186
  H      -2.441144      0.761995      1.428417
  H      -5.963251     -2.662770      2.157706
  H      -8.175361     -6.197227      3.743967
  H     -10.143192     -5.272528      4.884975
  H      -6.057964     -2.539279      4.574536
  H      -1.420487     -5.314097      7.074288
  H      -2.059693     -5.161682      9.481493
  H      -5.604131     -5.384843      5.992478
  N      -3.974010     -2.576772      5.232414
  H      -4.696070     -2.714620      5.968858
  H      -4.163915     -1.635407      4.861427
  H      -3.079035     -2.500525      5.725420
  N      -1.830141     -3.484220      3.548142
  N      -0.758595     -3.143669      3.515203
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.046645497129
  N      -3.631688     -3.718915      1.639103
  C      -2.722940     -4.401817      0.749036
  C      -2.394979     -5.748642      1.408348
  N      -3.392063     -6.054165      2.472744
  C      -4.703129     -6.469302      1.904622
  C      -5.806052     -6.247339      2.920652
  N      -5.712195     -4.905653      3.512206
  Mo     -3.825706     -4.128082      3.586390
  N      -3.079266     -5.334895      4.997425
  C      -2.130326     -6.341006      4.539970
  C      -2.844778     -7.075181      3.409109
  H      -1.872761     -7.041803      5.347873
  H      -1.192907     -5.885609      4.178345
  H      -3.686359     -7.639191      3.830430
  H      -2.188300     -7.775448      2.868723
  H      -6.760554     -6.378795      2.386858
  H      -5.782716     -7.020920      3.713297
  H      -4.889178     -5.845577      1.021865
  H      -4.663843     -7.524184      1.584142
  H      -1.784916     -3.845342      0.573025
  H      -3.208027     -4.533103     -0.234030
  H      -1.414406     -5.700784      1.896681
  H      -2.368901     -6.570213      0.673862
  C      -3.864472     -2.347720      1.681345
  C      -2.880538     -1.355305      1.414574
  C      -3.169894     -0.021632      1.629926
  C      -4.424646      0.342648      2.137010
  F      -4.654302      1.656200      2.344756
  C      -5.437676     -0.586758      2.366983
  C      -6.841600     -0.219031      2.754365
  O      -7.783736     -0.894590      2.375281
  C      -7.082861      1.055547      3.586844
  O      -7.867114      1.907263      3.196719
  C      -6.259883      1.139201      4.837822
  O      -5.538714      0.241126      5.241298
  Cl     -6.386963      2.686354      5.689953
  C      -5.150275     -1.937918      2.100893
  C      -6.912208     -4.438373      4.073505
  C      -8.106384     -5.194879      4.159138
  C      -9.227343     -4.685991      4.812929
  C      -9.172548     -3.440298      5.426746
  F     -10.245560     -3.002088      6.126003
  C      -8.015029     -2.664375      5.375765
  C      -7.849324     -1.354989      6.095263
  O      -8.483396     -0.344888      5.786031
  C      -6.768328     -1.372610      7.143799
  O      -5.970457     -2.321304      7.276967
  C      -6.725426     -0.196875      8.092796
  O      -7.586667      0.587294      8.349468
  Cl     -5.106219     -0.116421      8.967612
  C      -6.932852     -3.166115      4.665301
  C      -3.469213     -5.348192      6.351287
  C      -2.475818     -5.312102      7.358738
  C      -2.820490     -5.225601      8.701914
  C      -4.165715     -5.180223      9.051611
  F      -4.482267     -5.037729     10.357329
  C      -5.180883     -5.261720      8.090566
  C      -6.614670     -5.260708      8.427769
  O      -7.521391     -5.307945      7.605382
  C      -7.125517     -5.374311      9.867368
  O      -7.073975     -6.417126     10.475944
  C      -7.881748     -4.121227     10.375908
  O      -7.848051     -3.060006      9.831629
  Cl     -8.741883     -4.418650     11.903798
  C      -4.812228     -5.338952      6.736431
  H      -1.896601     -1.641826      1.043236
  H      -2.437960      0.760381      1.424814
  H      -5.963940     -2.660615      2.156042
  H      -8.173760     -6.199098      3.745872
  H     -10.141368     -5.275510      4.889200
  H      -6.059378     -2.537889      4.571189
  H      -1.422309     -5.314692      7.074149
  H      -2.061273     -5.165071      9.481821
  H      -5.606532     -5.382517      5.992439
  N      -3.976706     -2.575730      5.229348
  H      -4.698367     -2.713830      5.966221
  H      -4.166952     -1.634108      4.858983
  H      -3.081217     -2.498930      5.721607
  N      -1.832003     -3.482650      3.545768
  N      -0.760773     -3.141785      3.515067
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.046655603123
  N      -3.632035     -3.718822      1.638747
  C      -2.723788     -4.402296      0.748629
  C      -2.394351     -5.748659      1.408651
  N      -3.391416     -6.054567      2.472785
  C      -4.702764     -6.469425      1.905009
  C      -5.805666     -6.247556      2.921390
  N      -5.711880     -4.905655      3.513270
  Mo     -3.825751     -4.127392      3.586122
  N      -3.079581     -5.334284      4.997089
  C      -2.130723     -6.340769      4.540871
  C      -2.844634     -7.074989      3.409669
  H      -1.873873     -7.041092      5.349361
  H      -1.192736     -5.886112      4.179692
  H      -3.686142     -7.639129      3.830829
  H      -2.187785     -7.775350      2.869823
  H      -6.760392     -6.379146      2.388132
  H      -5.780806     -7.021192      3.713961
  H      -4.888523     -5.845561      1.022303
  H      -4.664010     -7.524219      1.584008
  H      -1.785842     -3.846060      0.571035
  H      -3.209308     -4.534993     -0.234043
  H      -1.413731     -5.700306      1.896867
  H      -2.367229     -6.570398      0.674172
  C      -3.864915     -2.347733      1.680938
  C      -2.880753     -1.355523      1.414507
  C      -3.169942     -0.021765      1.629833
  C      -4.424709      0.342333      2.136909
  F      -4.654560      1.655787      2.345141
  C      -5.437849     -0.586969      2.366337
  C      -6.841739     -0.218885      2.753245
  O      -7.784507     -0.892181      2.371000
  C      -7.082794      1.054583      3.587898
  O      -7.867291      1.906419      3.199381
  C      -6.258695      1.138042      4.838004
  O      -5.536848      0.239643      5.239359
  Cl     -6.385140      2.684808      5.690172
  C      -5.150955     -1.938097      2.099945
  C      -6.911996     -4.438180      4.073821
  C      -8.105931     -5.194783      4.160491
  C      -9.226582     -4.685451      4.814437
  C      -9.171235     -3.439496      5.427824
  F     -10.243803     -3.001184      6.127597
  C      -8.013801     -2.663459      5.375557
  C      -7.848321     -1.354056      6.094528
  O      -8.481821     -0.344095      5.783591
  C      -6.768828     -1.371139      7.144448
  O      -5.968948     -2.318353      7.277582
  C      -6.728004     -0.195291      8.093012
  O      -7.590160      0.587859      8.349709
  Cl     -5.108769     -0.111907      8.967988
  C      -6.932341     -3.165596      4.664503
  C      -3.470144     -5.346990      6.350896
  C      -2.477539     -5.311169      7.358945
  C      -2.822666     -5.224601      8.701904
  C      -4.167949     -5.179150      9.050924
  F      -4.485326     -5.036339     10.356336
  C      -5.182582     -5.261055      8.089383
  C      -6.616279     -5.261873      8.426375
  O      -7.522525     -5.306660      7.603374
  C      -7.127182     -5.378889      9.865821
  O      -7.076443     -6.423750     10.470783
  C      -7.878518     -4.125255     10.379823
  O      -7.839382     -3.062244      9.839216
  Cl     -8.740116     -4.423842     11.906305
  C      -4.813263     -5.338059      6.735667
  H      -1.896775     -1.642263      1.043605
  H      -2.437757      0.760066      1.425071
  H      -5.964800     -2.660750      2.154438
  H      -8.173671     -6.199113      3.747459
  H     -10.140657     -5.274738      4.891790
  H      -6.059480     -2.536657      4.568990
  H      -1.423906     -5.313917      7.074975
  H      -2.063872     -5.164408      9.482131
  H      -5.607222     -5.382985      5.991548
  N      -3.976503     -2.574350      5.227358
  H      -4.696960     -2.710924      5.965146
  H      -4.166181     -1.632746      4.856341
  H      -3.080143     -2.496990      5.718296
  N      -1.831846     -3.483701      3.545232
  N      -0.759505     -3.144863      3.516938
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.046664471356
  N      -3.633417     -3.719179      1.637681
  C      -2.725894     -4.403077      0.747071
  C      -2.394538     -5.748744      1.408560
  N      -3.390955     -6.054906      2.473028
  C      -4.702533     -6.470021      1.905936
  C      -5.805135     -6.248464      2.922860
  N      -5.712174     -4.906130      3.514414
  Mo     -3.826096     -4.126950      3.585357
  N      -3.079670     -5.332692      4.996926
  C      -2.130627     -6.339451      4.541411
  C      -2.844200     -7.074373      3.410649
  H      -1.873709     -7.039522      5.350123
  H      -1.192456     -5.884952      4.180408
  H      -3.685612     -7.638945      3.831537
  H      -2.186570     -7.774835      2.871599
  H      -6.760131     -6.381102      2.390510
  H      -5.778749     -7.021870      3.715592
  H      -4.888886     -5.846080      1.023411
  H      -4.663778     -7.524809      1.584681
  H      -1.788908     -3.846273      0.566477
  H      -3.213098     -4.538378     -0.234437
  H      -1.413723     -5.698487      1.896346
  H      -2.365841     -6.571169      0.674894
  C      -3.865189     -2.347828      1.680553
  C      -2.880057     -1.355991      1.416239
  C      -3.168398     -0.022240      1.632471
  C      -4.423480      0.342019      2.138631
  F      -4.652811      1.655323      2.348184
  C      -5.437275     -0.586832      2.366041
  C      -6.841209     -0.218166      2.751742
  O      -7.784182     -0.889585      2.366973
  C      -7.081985      1.054373      3.588196
  O      -7.866115      1.906806      3.200374
  C      -6.257422      1.136872      4.837842
  O      -5.536133      0.237366      5.238376
  Cl     -6.382770      2.682692      5.691220
  C      -5.151410     -1.937867      2.098613
  C      -6.912490     -4.438254      4.073297
  C      -8.106537     -5.194508      4.160557
  C      -9.227131     -4.684291      4.814076
  C      -9.171167     -3.438213      5.427005
  F     -10.243460     -2.999165      6.126763
  C      -8.013531     -2.662428      5.373921
  C      -7.847723     -1.353361      6.093141
  O      -8.480532     -0.343215      5.781586
  C      -6.769599     -1.370802      7.144365
  O      -5.967865     -2.316543      7.277265
  C      -6.730266     -0.194430      8.092262
  O      -7.593592      0.587666      8.348809
  Cl     -5.110708     -0.107268      8.966055
  C      -6.932481     -3.165050      4.662643
  C      -3.471122     -5.345911      6.350640
  C      -2.478879     -5.308754      7.358796
  C      -2.824025     -5.222343      8.701724
  C      -4.169404     -5.178075      9.050459
  F      -4.487390     -5.035103     10.355655
  C      -5.183845     -5.261115      8.088649
  C      -6.617481     -5.263284      8.425791
  O      -7.523898     -5.308410      7.603075
  C      -7.126721     -5.383135      9.866015
  O      -7.075886     -6.429468     10.468083
  C      -7.874058     -4.128865     10.384352
  O      -7.829301     -3.064122      9.847338
  Cl     -8.738179     -4.428832     11.908838
  C      -4.814311     -5.337869      6.735144
  H      -1.895858     -1.643289      1.046542
  H      -2.435222      0.759094      1.429648
  H      -5.965741     -2.660042      2.151293
  H      -8.174886     -6.198837      3.747731
  H     -10.141508     -5.272972      4.891721
  H      -6.060208     -2.535555      4.566094
  H      -1.425180     -5.310735      7.075073
  H      -2.065316     -5.161441      9.481919
  H      -5.608245     -5.384117      5.990891
  N      -3.977291     -2.574893      5.225430
  H      -4.696777     -2.710852      5.963533
  H      -4.166868     -1.633174      4.854354
  H      -3.080661     -2.496594      5.715933
  N      -1.832489     -3.483804      3.544722
  N      -0.760426     -3.145027      3.519518
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.046671612686
  N      -3.634537     -3.719687      1.637215
  C      -2.728306     -4.404038      0.745410
  C      -2.395453     -5.748961      1.408086
  N      -3.390918     -6.055319      2.473290
  C      -4.702612     -6.470841      1.906927
  C      -5.804765     -6.249546      2.924389
  N      -5.712752     -4.906725      3.515171
  Mo     -3.826424     -4.127157      3.585011
  N      -3.080023     -5.332325      4.996859
  C      -2.130385     -6.338655      4.541562
  C      -2.843362     -7.074083      3.411051
  H      -1.873205     -7.039004      5.350022
  H      -1.192373     -5.883529      4.181143
  H      -3.684306     -7.639725      3.831245
  H      -2.184660     -7.773814      2.872366
  H      -6.759997     -6.383525      2.392821
  H      -5.777757     -7.022537      3.717561
  H      -4.889960     -5.846868      1.024697
  H      -4.663580     -7.525591      1.585705
  H      -1.792574     -3.846395      0.561492
  H      -3.218065     -4.541686     -0.234541
  H      -1.414444     -5.696356      1.895347
  H      -2.365423     -6.572087      0.675336
  C      -3.865218     -2.347974      1.680693
  C      -2.878766     -1.356684      1.418823
  C      -3.165978     -0.022829      1.635898
  C      -4.421559      0.342227      2.140542
  F      -4.649935      1.655692      2.350449
  C      -5.436431     -0.585953      2.366060
  C      -6.840685     -0.216525      2.750177
  O      -7.783655     -0.886678      2.363272
  C      -7.081857      1.055467      3.587422
  O      -7.866682      1.907460      3.200182
  C      -6.257529      1.137407      4.836983
  O      -5.536084      0.237857      5.237282
  Cl     -6.382758      2.682833      5.690927
  C      -5.151549     -1.937112      2.097868
  C      -6.913178     -4.438471      4.072511
  C      -8.107545     -5.194304      4.159822
  C      -9.228243     -4.683379      4.812846
  C      -9.171892     -3.437090      5.425226
  F     -10.244038     -2.997342      6.124951
  C      -8.013923     -2.661552      5.371851
  C      -7.847692     -1.352743      6.091610
  O      -8.479851     -0.342172      5.779999
  C      -6.770643     -1.370891      7.143900
  O      -5.967611     -2.315491      7.276513
  C      -6.732516     -0.194252      8.092040
  O      -7.597321      0.585755      8.349690
  Cl     -5.112790     -0.104055      8.965391
  C      -6.932829     -3.164507      4.660728
  C      -3.471863     -5.345610      6.350554
  C      -2.479536     -5.306124      7.358408
  C      -2.824511     -5.219342      8.701376
  C      -4.169962     -5.176629      9.050149
  F      -4.488141     -5.033438     10.355260
  C      -5.184405     -5.261183      8.088386
  C      -6.618105     -5.264554      8.425731
  O      -7.524652     -5.308934      7.603085
  C      -7.125779     -5.386738      9.866791
  O      -7.074322     -6.434249     10.466475
  C      -7.869728     -4.132114     10.388828
  O      -7.820104     -3.065798      9.855251
  Cl     -8.737147     -4.434064     11.910829
  C      -4.814983     -5.338091      6.734908
  H      -1.894241     -1.644883      1.050520
  H      -2.431560      0.757860      1.435050
  H      -5.966540     -2.658778      2.149274
  H      -8.176220     -6.198913      3.747443
  H     -10.142953     -5.271805      4.890451
  H      -6.060854     -2.534654      4.563527
  H      -1.425852     -5.307113      7.074649
  H      -2.065671     -5.156848      9.481291
  H      -5.608858     -5.385304      5.990677
  N      -3.977513     -2.575553      5.224064
  H      -4.696348     -2.710188      5.962633
  H      -4.166607     -1.633879      4.852515
  H      -3.080741     -2.496763      5.714145
  N      -1.832202     -3.485416      3.544948
  N      -0.759358     -3.147988      3.522158
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.046676451518
  N      -3.634468     -3.719890      1.637332
  C      -2.729636     -4.404849      0.744428
  C      -2.396158     -5.749257      1.407695
  N      -3.391122     -6.055795      2.473396
  C      -4.703026     -6.471256      1.907482
  C      -5.804677     -6.249843      2.925312
  N      -5.713079     -4.906751      3.515263
  Mo     -3.826231     -4.127537      3.584895
  N      -3.080204     -5.333158      4.996599
  C      -2.130228     -6.339250      4.541306
  C      -2.842821     -7.074667      3.410667
  H      -1.873199     -7.040084      5.349447
  H      -1.192182     -5.883708      4.181511
  H      -3.683543     -7.641181      3.830241
  H      -2.183447     -7.773689      2.871811
  H      -6.760075     -6.384661      2.394221
  H      -5.777872     -7.022393      3.718930
  H      -4.891110     -5.847115      1.025544
  H      -4.664080     -7.526059      1.586346
  H      -1.794657     -3.846845      0.558174
  H      -3.221635     -4.543613     -0.234268
  H      -1.415119     -5.695059      1.894867
  H      -2.365393     -6.572774      0.675493
  C      -3.864706     -2.348053      1.681283
  C      -2.877448     -1.356876      1.422096
  C      -3.164469     -0.023172      1.639823
  C      -4.420828      0.342015      2.142508
  F      -4.648914      1.655402      2.352860
  C      -5.436321     -0.585970      2.365940
  C      -6.840987     -0.216605      2.748641
  O      -7.783337     -0.886616      2.360200
  C      -7.083397      1.055177      3.585796
  O      -7.869343      1.906254      3.198430
  C      -6.259451      1.137850      4.835463
  O      -5.537120      0.239209      5.236425
  Cl     -6.386364      2.683262      5.689677
  C      -5.151355     -1.936964      2.096987
  C      -6.913553     -4.438088      4.071695
  C      -8.108367     -5.193275      4.158609
  C      -9.229052     -4.681922      4.811354
  C      -9.172295     -3.435818      5.423740
  F     -10.244301     -2.995469      6.123412
  C      -8.014071     -2.660655      5.370458
  C      -7.847620     -1.352039      6.090805
  O      -8.479157     -0.340954      5.779341
  C      -6.771443     -1.370945      7.143903
  O      -5.967650     -2.314772      7.276326
  C      -6.734311     -0.194456      8.092790
  O      -7.600558      0.583713      8.351228
  Cl     -5.114338     -0.101534      8.964224
  C      -6.932893     -3.163658      4.659370
  C      -3.472043     -5.345977      6.350299
  C      -2.479440     -5.305041      7.357865
  C      -2.824352     -5.217753      8.700870
  C      -4.169851     -5.175715      9.049713
  F      -4.488005     -5.032402     10.354865
  C      -5.184357     -5.260797      8.088091
  C      -6.618159     -5.264001      8.425604
  O      -7.524924     -5.306935      7.603120
  C      -7.124360     -5.388150      9.867221
  O      -7.072272     -6.436666     10.464966
  C      -7.865783     -4.133435     10.392165
  O      -7.811641     -3.065499      9.862085
  Cl     -8.736652     -4.437911     11.911683
  C      -4.815130     -5.338143      6.734526
  H      -1.892358     -1.645317      1.055496
  H      -2.429344      0.757353      1.441072
  H      -5.966422     -2.658596      2.147325
  H      -8.177329     -6.197916      3.746493
  H     -10.144072     -5.269903      4.888369
  H      -6.061001     -2.533658      4.561741
  H      -1.425789     -5.305668      7.074024
  H      -2.065369     -5.154138      9.480572
  H      -5.609004     -5.385052      5.990251
  N      -3.977073     -2.576145      5.223516
  H      -4.695817     -2.709082      5.962672
  H      -4.165331     -1.634462      4.851471
  H      -3.080252     -2.497479      5.713382
  N      -1.831329     -3.487234      3.546158
  N      -0.758326     -3.150740      3.525502
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.046682082967
  N      -3.635119     -3.720505      1.636816
  C      -2.731733     -4.406504      0.743125
  C      -2.397146     -5.749822      1.407370
  N      -3.391614     -6.056341      2.473683
  C      -4.703594     -6.472476      1.908532
  C      -5.804725     -6.250475      2.926678
  N      -5.713615     -4.906782      3.514926
  Mo     -3.826358     -4.127891      3.584224
  N      -3.080114     -5.333073      4.996439
  C      -2.129766     -6.338893      4.541146
  C      -2.842013     -7.075006      3.410675
  H      -1.872434     -7.039513      5.349396
  H      -1.192024     -5.882866      4.181176
  H      -3.682196     -7.642322      3.830382
  H      -2.182155     -7.773331      2.871516
  H      -6.760195     -6.386524      2.395946
  H      -5.778121     -7.022071      3.721245
  H      -4.892481     -5.848840      1.026420
  H      -4.664514     -7.527494      1.588269
  H      -1.797331     -3.848381      0.554629
  H      -3.225804     -4.546338     -0.234386
  H      -1.416258     -5.693825      1.894658
  H      -2.365750     -6.573947      0.675943
  C      -3.864308     -2.348396      1.681440
  C      -2.875789     -1.357880      1.424525
  C      -3.161975     -0.024195      1.643118
  C      -4.418770      0.341811      2.144228
  F      -4.645759      1.655273      2.355033
  C      -5.435467     -0.585409      2.365848
  C      -6.840347     -0.215184      2.747248
  O      -7.782432     -0.884827      2.357625
  C      -7.083263      1.056489      3.584151
  O      -7.869406      1.907430      3.196436
  C      -6.260538      1.138764      4.834601
  O      -5.538026      0.240634      5.236309
  Cl     -6.389289      2.683809      5.689832
  C      -5.150985     -1.936424      2.096053
  C      -6.914273     -4.437535      4.070569
  C      -8.109383     -5.192361      4.157228
  C      -9.230120     -4.680885      4.809757
  C      -9.173233     -3.434766      5.422000
  F     -10.245055     -2.994130      6.121886
  C      -8.014973     -2.659650      5.368582
  C      -7.848648     -1.351105      6.089421
  O      -8.479688     -0.339462      5.778259
  C      -6.773202     -1.370529      7.143185
  O      -5.968529     -2.313464      7.275319
  C      -6.737667     -0.194893      8.093938
  O      -7.606259      0.579906      8.354374
  Cl     -5.117212     -0.098723      8.963370
  C      -6.933611     -3.162489      4.657544
  C      -3.471675     -5.345388      6.350158
  C      -2.478804     -5.303370      7.357547
  C      -2.823859     -5.216045      8.700576
  C      -4.169395     -5.175124      9.049443
  F      -4.487552     -5.032287     10.354750
  C      -5.183875     -5.260475      8.087972
  C      -6.617806     -5.263761      8.425645
  O      -7.524711     -5.304261      7.603183
  C      -7.122786     -5.390552      9.867576
  O      -7.070645     -6.440461     10.462843
  C      -7.861169     -4.135864     10.396234
  O      -7.801347     -3.065859      9.870824
  Cl     -8.737217     -4.443849     11.912169
  C      -4.814745     -5.337800      6.734273
  H      -1.890429     -1.646935      1.059039
  H      -2.425925      0.755921      1.446127
  H      -5.966499     -2.657636      2.145547
  H      -8.178299     -6.197288      3.745758
  H     -10.145208     -5.268885      4.886386
  H      -6.061767     -2.532348      4.559083
  H      -1.425184     -5.303339      7.073643
  H      -2.064842     -5.151423      9.480194
  H      -5.608460     -5.384221      5.989921
  N      -3.977171     -2.576688      5.222436
  H      -4.696523     -2.708296      5.961963
  H      -4.164793     -1.634924      4.850362
  H      -3.080761     -2.498252      5.712903
  N      -1.830916     -3.488191      3.546382
  N      -0.757766     -3.151845      3.527572
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.046686699656
  N      -3.634448     -3.720455      1.637391
  C      -2.732798     -4.407467      0.742699
  C      -2.397520     -5.750103      1.407239
  N      -3.392019     -6.056752      2.473734
  C      -4.704169     -6.472956      1.908955
  C      -5.804957     -6.250289      2.927165
  N      -5.713771     -4.906297      3.514285
  Mo     -3.825974     -4.128331      3.584173
  N      -3.079967     -5.334588      4.996081
  C      -2.129738     -6.340402      4.540924
  C      -2.841765     -7.076062      3.409913
  H      -1.873012     -7.041178      5.349214
  H      -1.191775     -5.884511      4.181267
  H      -3.681699     -7.643944      3.829475
  H      -2.181803     -7.773659      2.869982
  H      -6.760414     -6.386830      2.396455
  H      -5.778638     -7.021326      3.722277
  H      -4.893311     -5.849549      1.026699
  H      -4.665348     -7.528137      1.589215
  H      -1.798463     -3.849764      0.552518
  H      -3.228589     -4.547368     -0.233921
  H      -1.416893     -5.693399      1.894949
  H      -2.365933     -6.574434      0.676055
  C      -3.863814     -2.348433      1.682221
  C      -2.874597     -1.358221      1.426942
  C      -3.160855     -0.024590      1.645474
  C      -4.418241      0.341636      2.144896
  F      -4.645030      1.655086      2.355532
  C      -5.435567     -0.585289      2.365178
  C      -6.840729     -0.214652      2.745324
  O      -7.782437     -0.884241      2.354546
  C      -7.084218      1.056692      3.582181
  O      -7.870680      1.907452      3.194395
  C      -6.262243      1.138889      4.833138
  O      -5.539380      0.241446      5.235327
  Cl     -6.392931      2.683806      5.689086
  C      -5.150804     -1.936270      2.095260
  C      -6.914474     -4.436625      4.069853
  C      -8.109798     -5.191215      4.155924
  C      -9.230626     -4.679911      4.808357
  C      -9.173693     -3.433952      5.420878
  F     -10.245406     -2.993362      6.120999
  C      -8.015489     -2.658790      5.367495
  C      -7.849667     -1.350430      6.088827
  O      -8.480487     -0.338450      5.778066
  C      -6.774854     -1.370129      7.143152
  O      -5.969671     -2.312529      7.275182
  C      -6.740913     -0.195566      8.095841
  O      -7.611645      0.575998      8.358520
  Cl     -5.119773     -0.096276      8.962558
  C      -6.933988     -3.161306      4.656439
  C      -3.470804     -5.345487      6.349934
  C      -2.477654     -5.303514      7.357188
  C      -2.822791     -5.215758      8.700209
  C      -4.168294     -5.174504      9.049162
  F      -4.486237     -5.031732     10.354635
  C      -5.182891     -5.259324      8.087924
  C      -6.616880     -5.261582      8.425855
  O      -7.523976     -5.299335      7.603587
  C      -7.121062     -5.390741      9.867637
  O      -7.068783     -6.441846     10.460800
  C      -7.857553     -4.136416     10.399289
  O      -7.792234     -3.064230      9.878927
  Cl     -8.739801     -4.448594     11.910706
  C      -4.813913     -5.337145      6.734130
  H      -1.888827     -1.647447      1.062694
  H      -2.424476      0.755534      1.449716
  H      -5.966325     -2.657496      2.144249
  H      -8.178520     -6.196260      3.744772
  H     -10.145699     -5.267993      4.884441
  H      -6.062219     -2.530991      4.557379
  H      -1.424067     -5.303960      7.073170
  H      -2.063728     -5.151117      9.479826
  H      -5.607611     -5.382782      5.989714
  N      -3.976707     -2.577057      5.222544
  H      -4.696684     -2.706627      5.962251
  H      -4.163149     -1.635240      4.849976
  H      -3.080620     -2.499344      5.713661
  N      -1.830031     -3.489422      3.547859
  N      -0.756846     -3.153415      3.530631
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.046691630359
  N      -3.634631     -3.720811      1.637267
  C      -2.734670     -4.408940      0.741808
  C      -2.397875     -5.750440      1.407256
  N      -3.392360     -6.056961      2.473991
  C      -4.704545     -6.473956      1.909760
  C      -5.805234     -6.250357      2.927914
  N      -5.714084     -4.905831      3.513539
  Mo     -3.825979     -4.128568      3.583601
  N      -3.079530     -5.334577      4.996078
  C      -2.129496     -6.340519      4.541083
  C      -2.841488     -7.076374      3.410005
  H      -1.872870     -7.040821      5.349777
  H      -1.191529     -5.884908      4.180962
  H      -3.681088     -7.644476      3.830048
  H      -2.181630     -7.773621      2.869512
  H      -6.760577     -6.387576      2.397143
  H      -5.778668     -7.020646      3.723721
  H      -4.893911     -5.851491      1.026836
  H      -4.665637     -7.529446      1.591141
  H      -1.800416     -3.851744      0.549545
  H      -3.232015     -4.549457     -0.233920
  H      -1.417544     -5.692800      1.895360
  H      -2.365946     -6.575306      0.676670
  C      -3.863665     -2.348715      1.682335
  C      -2.873522     -1.359199      1.427833
  C      -3.159264     -0.025464      1.646301
  C      -4.416778      0.341436      2.144856
  F      -4.642771      1.654975      2.355511
  C      -5.434976     -0.584780      2.364351
  C      -6.840042     -0.212966      2.743665
  O      -7.782010     -0.881868      2.352079
  C      -7.082864      1.058043      3.580877
  O      -7.868392      1.909870      3.193216
  C      -6.261878      1.138554      4.832562
  O      -5.540036      0.240494      5.234898
  Cl     -6.393502      2.682703      5.690392
  C      -5.150691     -1.935889      2.094361
  C      -6.914823     -4.435600      4.069170
  C      -8.110063     -5.190372      4.155212
  C      -9.231070     -4.679261      4.807408
  C      -9.174349     -3.433132      5.419743
  F     -10.245951     -2.992688      6.120102
  C      -8.016441     -2.657592      5.365855
  C      -7.851305     -1.349372      6.087388
  O      -8.482024     -0.337139      5.777001
  C      -6.776972     -1.369124      7.142237
  O      -5.971218     -2.310969      7.274183
  C      -6.745224     -0.196047      8.097159
  O      -7.618790      0.571261      8.362908
  Cl     -5.123006     -0.092690      8.960640
  C      -6.934852     -3.159850      4.654838
  C      -3.469665     -5.344493      6.350040
  C      -2.476456     -5.302965      7.357313
  C      -2.821735     -5.215493      8.700334
  C      -4.167199     -5.174317      9.049291
  F      -4.485109     -5.032153     10.354931
  C      -5.181841     -5.258458      8.088141
  C      -6.615806     -5.260228      8.426347
  O      -7.523056     -5.294753      7.604165
  C      -7.119665     -5.392586      9.867816
  O      -7.068121     -6.445293     10.458294
  C      -7.853883     -4.138763     10.403297
  O      -7.781686     -3.064017      9.889102
  Cl     -8.744118     -4.455825     11.909057
  C      -4.812853     -5.336125      6.734335
  H      -1.887689     -1.648913      1.064179
  H      -2.422446      0.754442      1.451239
  H      -5.966604     -2.656714      2.142890
  H      -8.178398     -6.195686      3.744667
  H     -10.145879     -5.267721      4.883420
  H      -6.063317     -2.529304      4.554702
  H      -1.422895     -5.303564      7.073201
  H      -2.062756     -5.151247      9.480092
  H      -5.606454     -5.381519      5.989827
  N      -3.977167     -2.577630      5.222272
  H      -4.698347     -2.705861      5.961389
  H      -4.162673     -1.635689      4.849590
  H      -3.081967     -2.500515      5.715102
  N      -1.830125     -3.488842      3.548124
  N      -0.757283     -3.151618      3.531860
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.046697308564
  N      -3.633797     -3.720611      1.638259
  C      -2.735914     -4.409526      0.741503
  C      -2.397735     -5.750333      1.407395
  N      -3.392377     -6.056908      2.474110
  C      -4.704651     -6.474061      1.909934
  C      -5.805532     -6.249789      2.927847
  N      -5.714051     -4.905097      3.512951
  Mo     -3.825618     -4.128912      3.583821
  N      -3.079174     -5.335760      4.996168
  C      -2.129578     -6.341874      4.541281
  C      -2.841670     -7.076928      3.409694
  H      -1.873593     -7.042305      5.350036
  H      -1.191207     -5.886878      4.181325
  H      -3.681287     -7.645027      3.829690
  H      -2.182111     -7.773904      2.868514
  H      -6.760746     -6.386957      2.396828
  H      -5.778581     -7.019943      3.723758
  H      -4.893821     -5.852241      1.026460
  H      -4.665825     -7.529739      1.591893
  H      -1.801707     -3.852972      0.546869
  H      -3.234969     -4.550499     -0.233283
  H      -1.417596     -5.692297      1.895783
  H      -2.365500     -6.575467      0.677071
  C      -3.863569     -2.348643      1.682922
  C      -2.873077     -1.359457      1.428378
  C      -3.158912     -0.025566      1.645785
  C      -4.416639      0.341563      2.143539
  F      -4.642639      1.655194      2.353514
  C      -5.435072     -0.584396      2.362944
  C      -6.840076     -0.211871      2.741536
  O      -7.782330     -0.880136      2.349231
  C      -7.082198      1.058648      3.579505
  O      -7.867045      1.911442      3.192548
  C      -6.261546      1.137470      4.831480
  O      -5.540790      0.238532      5.233415
  Cl     -6.393269      2.680925      5.691002
  C      -5.150850     -1.935664      2.093737
  C      -6.914595     -4.434577      4.069147
  C      -8.109558     -5.189827      4.155271
  C      -9.230821     -4.678981      4.807208
  C      -9.174501     -3.432585      5.419202
  F     -10.246136     -2.992478      6.119664
  C      -8.016987     -2.656480      5.364742
  C      -7.852631     -1.348488      6.086409
  O      -8.483420     -0.336242      5.776338
  C      -6.778642     -1.368140      7.141665
  O      -5.972725     -2.309800      7.273716
  C      -6.748931     -0.196377      8.098194
  O      -7.624946      0.567011      8.367244
  Cl     -5.125332     -0.088901      8.958169
  C      -6.935316     -3.158553      4.653809
  C      -3.468497     -5.344418      6.350280
  C      -2.475291     -5.304081      7.357539
  C      -2.820458     -5.216683      8.700589
  C      -4.165822     -5.174400      9.049627
  F      -4.483616     -5.032477     10.355343
  C      -5.180658     -5.257216      8.088535
  C      -6.614441     -5.257523      8.427149
  O      -7.522044     -5.288786      7.605289
  C      -7.118304     -5.392895      9.868061
  O      -7.067241     -6.446890     10.456326
  C      -7.851570     -4.139858     10.406369
  O      -7.772587     -3.062527      9.898602
  Cl     -8.751268     -4.462225     11.905232
  C      -4.811758     -5.335076      6.734819
  H      -1.887071     -1.649437      1.065499
  H      -2.422094      0.754354      1.450767
  H      -5.966853     -2.656409      2.142190
  H      -8.177388     -6.195369      3.745202
  H     -10.145292     -5.267935      4.883429
  H      -6.064184     -2.527637      4.552781
  H      -1.421773     -5.305733      7.073263
  H      -2.061508     -5.153673      9.480472
  H      -5.605454     -5.380299      5.990265
  N      -3.977296     -2.578272      5.223233
  H      -4.699628     -2.704564      5.961307
  H      -4.161230     -1.636344      4.849706
  H      -3.082973     -2.501982      5.717845
  N      -1.829970     -3.488285      3.549538
  N      -0.757534     -3.149808      3.533720
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.046702733096
  N      -3.633325     -3.720534      1.639143
  C      -2.737407     -4.409963      0.741068
  C      -2.397592     -5.750076      1.407654
  N      -3.392169     -6.056658      2.474393
  C      -4.704439     -6.474011      1.910099
  C      -5.805733     -6.249281      2.927695
  N      -5.713999     -4.904500      3.512723
  Mo     -3.825485     -4.129148      3.584113
  N      -3.078859     -5.336067      4.996682
  C      -2.129500     -6.342191      4.541649
  C      -2.841859     -7.076836      3.410003
  H      -1.873558     -7.042707      5.350336
  H      -1.190974     -5.887564      4.181621
  H      -3.681592     -7.644645      3.830061
  H      -2.182646     -7.773938      2.868564
  H      -6.760815     -6.386217      2.396445
  H      -5.778231     -7.019498      3.723512
  H      -4.893326     -5.852981      1.025991
  H      -4.665465     -7.529852      1.592587
  H      -1.803537     -3.853816      0.543591
  H      -3.238283     -4.552082     -0.232642
  H      -1.417497     -5.691291      1.896010
  H      -2.364705     -6.575590      0.677769
  C      -3.863632     -2.348527      1.683088
  C      -2.872963     -1.359678      1.427814
  C      -3.158594     -0.025523      1.644033
  C      -4.416285      0.341970      2.141555
  F      -4.642207      1.655744      2.350907
  C      -5.434805     -0.583717      2.361382
  C      -6.839617     -0.210452      2.739616
  O      -7.782417     -0.877819      2.346957
  C      -7.080679      1.059729      3.578528
  O      -7.864454      1.913869      3.192354
  C      -6.260222      1.136346      4.830701
  O      -5.541106      0.235779      5.231953
  Cl     -6.390906      2.678754      5.692289
  C      -5.151013     -1.935228      2.093179
  C      -6.914299     -4.433774      4.069381
  C      -8.108732     -5.189824      4.156280
  C      -9.230287     -4.679044      4.807755
  C      -9.174625     -3.432045      5.418695
  F     -10.246420     -2.992132      6.118960
  C      -8.017659     -2.655204      5.363288
  C      -7.853906     -1.347272      6.084710
  O      -8.484742     -0.335111      5.774690
  C      -6.780135     -1.366844      7.140406
  O      -5.974246     -2.308503      7.272675
  C      -6.752273     -0.196106      8.097808
  O      -7.630500      0.563750      8.369953
  Cl     -5.127006     -0.084125      8.953967
  C      -6.935873     -3.157301      4.652580
  C      -3.467669     -5.344392      6.350857
  C      -2.474499     -5.305727      7.358069
  C      -2.819264     -5.218841      8.701261
  C      -4.164489     -5.175364      9.050521
  F      -4.482139     -5.033977     10.356305
  C      -5.179618     -5.256526      8.089399
  C      -6.613107     -5.255662      8.428578
  O      -7.521178     -5.283615      7.607060
  C      -7.117380     -5.394282      9.868952
  O      -7.067091     -6.449535     10.455076
  C      -7.849991     -4.142105     10.409794
  O      -7.763892     -3.062295      9.908428
  Cl     -8.759854     -4.469492     11.901412
  C      -4.810948     -5.334005      6.735739
  H      -1.886917     -1.650097      1.065442
  H      -2.421733      0.754242      1.448561
  H      -5.967205     -2.655745      2.141767
  H      -8.175999     -6.195714      3.746998
  H     -10.144323     -5.268506      4.884721
  H      -6.065313     -2.525865      4.550542
  H      -1.421032     -5.308440      7.073549
  H      -2.060224     -5.157448      9.481171
  H      -5.604848     -5.379130      5.991248
  N      -3.978008     -2.579217      5.224351
  H      -4.701896     -2.704073      5.960729
  H      -4.160224     -1.637319      4.849879
  H      -3.084894     -2.503581      5.721301
  N      -1.830400     -3.486612      3.550480
  N      -0.758662     -3.145797      3.534437
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.046708224771
  N      -3.632182     -3.719992      1.640865
  C      -2.738324     -4.409645      0.741161
  C      -2.397299     -5.749483      1.408026
  N      -3.391732     -6.056305      2.474675
  C      -4.704038     -6.473198      1.909877
  C      -5.805796     -6.248436      2.927171
  N      -5.713649     -4.903882      3.513015
  Mo     -3.825130     -4.129432      3.585162
  N      -3.078708     -5.336999      4.997391
  C      -2.129381     -6.342843      4.541843
  C      -2.842100     -7.076772      3.410121
  H      -1.873334     -7.043951      5.350011
  H      -1.190740     -5.888264      4.182105
  H      -3.682158     -7.644183      3.829916
  H      -2.183267     -7.774150      2.868577
  H      -6.760843     -6.384631      2.395711
  H      -5.778051     -7.019144      3.722509
  H      -4.892441     -5.852466      1.025480
  H      -4.665061     -7.529039      1.592271
  H      -1.804953     -3.853753      0.540737
  H      -3.241276     -4.552932     -0.231361
  H      -1.417096     -5.689967      1.896137
  H      -2.363586     -6.575130      0.678313
  C      -3.863562     -2.347988      1.683426
  C      -2.873250     -1.359122      1.427022
  C      -3.159079     -0.024695      1.641503
  C      -4.416849      0.342869      2.138724
  F      -4.643312      1.656768      2.347015
  C      -5.434960     -0.582958      2.359395
  C      -6.839718     -0.209619      2.737456
  O      -7.782827     -0.876381      2.344608
  C      -7.080287      1.060336      3.577245
  O      -7.863602      1.915202      3.191903
  C      -6.259670      1.135419      4.829316
  O      -5.541629      0.233494      5.229624
  Cl     -6.388842      2.676967      5.692355
  C      -5.151164     -1.934692      2.092739
  C      -6.913670     -4.433235      4.070088
  C      -8.107385     -5.190338      4.158262
  C      -9.229183     -4.679645      4.809373
  C      -9.174394     -3.431848      5.418763
  F     -10.246435     -2.992202      6.118772
  C      -8.018102     -2.654083      5.362182
  C      -7.854782     -1.346054      6.083201
  O      -8.485608     -0.334085      5.772900
  C      -6.781165     -1.365469      7.139193
  O      -5.975537     -2.307289      7.271861
  C      -6.754581     -0.195108      8.096438
  O      -7.634355      0.562109      8.371113
  Cl     -5.127487     -0.078753      8.948969
  C      -6.936141     -3.156238      4.651689
  C      -3.467200     -5.345624      6.351558
  C      -2.473984     -5.309685      7.358656
  C      -2.818070     -5.223521      8.702070
  C      -4.163093     -5.177813      9.051693
  F      -4.480463     -5.037121     10.357521
  C      -5.178611     -5.256125      8.090492
  C      -6.611711     -5.252996      8.430288
  O      -7.520440     -5.277231      7.609262
  C      -7.116597     -5.394684      9.870060
  O      -7.066785     -6.450882     10.454499
  C      -7.849420     -4.143388     10.412347
  O      -7.756084     -3.061212      9.917354
  Cl     -8.770593     -4.475571     11.895886
  C      -4.810399     -5.333041      6.736837
  H      -1.887036     -1.649832      1.065370
  H      -2.422384      0.754980      1.445149
  H      -5.967227     -2.655312      2.141985
  H      -8.173994     -6.196703      3.750031
  H     -10.142750     -5.269702      4.887627
  H      -6.066303     -2.524037      4.548742
  H      -1.420589     -5.314208      7.073906
  H      -2.058763     -5.164546      9.481863
  H      -5.604665     -5.377105      5.992488
  N      -3.978482     -2.580202      5.226256
  H      -4.704110     -2.703329      5.960716
  H      -4.158287     -1.638487      4.850177
  H      -3.086587     -2.505257      5.725512
  N      -1.830517     -3.485107      3.552273
  N      -0.759532     -3.141875      3.535729
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.045962947030
  N      -3.631022     -3.710868      1.652841
  C      -2.733727     -4.391891      0.749599
  C      -2.394400     -5.737825      1.404381
  N      -3.389598     -6.055295      2.467379
  C      -4.700722     -6.470236      1.899112
  C      -5.802186     -6.256086      2.918555
  N      -5.714111     -4.914661      3.511601
  Mo     -3.826736     -4.137554      3.593678
  N      -3.081673     -5.356047      4.996262
  C      -2.129730     -6.356757      4.534135
  C      -2.838673     -7.082632      3.394812
  H      -1.873856     -7.064202      5.336837
  H      -1.191487     -5.896941      4.179970
  H      -3.678265     -7.655522      3.808268
  H      -2.177289     -7.774061      2.848801
  H      -6.756964     -6.391985      2.386383
  H      -5.773815     -7.031230      3.709580
  H      -4.890725     -5.842159      1.020314
  H      -4.659701     -7.523361      1.573036
  H      -1.800331     -3.833033      0.557983
  H      -3.234071     -4.525850     -0.225585
  H      -1.414902     -5.681733      1.894367
  H      -2.359334     -6.556604      0.667044
  C      -3.864616     -2.339731      1.706729
  C      -2.876302     -1.346180      1.461599
  C      -3.166442     -0.014395      1.686496
  C      -4.426719      0.346087      2.182680
  F      -4.657354      1.657711      2.400184
  C      -5.442916     -0.584286      2.393672
  C      -6.850142     -0.218451      2.770921
  O      -7.789194     -0.887621      2.372772
  C      -7.098911      1.048359      3.612875
  O      -7.886216      1.899417      3.227241
  C      -6.280280      1.126290      4.866127
  O      -5.555427      0.229206      5.265057
  Cl     -6.417558      2.666612      5.730018
  C      -5.154055     -1.932984      2.116845
  C      -6.916737     -4.448024      4.066190
  C      -8.103072     -5.214412      4.171535
  C      -9.223017     -4.708391      4.829482
  C      -9.174682     -3.453808      5.425125
  F     -10.244170     -3.016866      6.130901
  C      -8.028023     -2.663946      5.345730
  C      -7.871858     -1.342588      6.044560
  O      -8.528211     -0.346789      5.734419
  C      -6.761903     -1.322626      7.061805
  O      -5.924186     -2.238985      7.171741
  C      -6.721732     -0.133080      7.995693
  O      -7.604661      0.613395      8.288223
  Cl     -5.064435      0.034769      8.778868
  C      -6.947358     -3.163590      4.631686
  C      -3.470298     -5.372059      6.350320
  C      -2.476296     -5.346780      7.357305
  C      -2.819773     -5.259848      8.700841
  C      -4.164302     -5.200641      9.050569
  F      -4.479846     -5.056981     10.356559
  C      -5.180375     -5.266876      8.089472
  C      -6.613781     -5.244421      8.428272
  O      -7.522167     -5.255765      7.606718
  C      -7.121381     -5.368257      9.868788
  O      -7.091910     -6.421889     10.459231
  C      -7.830006     -4.099550     10.402717
  O      -7.715798     -3.022710      9.900423
  Cl     -8.756942     -4.403469     11.888933
  C      -4.813083     -5.347523      6.735532
  H      -1.888488     -1.631225      1.099637
  H      -2.431245      0.768682      1.498179
  H      -5.968018     -2.656385      2.158872
  H      -8.163040     -6.226403      3.776432
  H     -10.129727     -5.306790      4.923509
  H      -6.086671     -2.521956      4.510079
  H      -1.422959     -5.359027      7.072701
  H      -2.059667     -5.208122      9.480402
  H      -5.607480     -5.378042      5.991172
  N      -3.984702     -2.603311      5.247662
  H      -4.717054     -2.731299      5.976085
  H      -4.156695     -1.656784      4.880279
  H      -3.095655     -2.538409      5.753518
  N      -1.831888     -3.492933      3.569644
  N      -0.760649     -3.150641      3.558819
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.046531939360
  N      -3.621674     -3.707627      1.661223
  C      -2.730225     -4.389135      0.753339
  C      -2.393829     -5.737679      1.404632
  N      -3.391189     -6.054632      2.465567
  C      -4.704006     -6.461285      1.894645
  C      -5.805680     -6.246220      2.914377
  N      -5.711231     -4.908039      3.514634
  Mo     -3.820713     -4.140521      3.599400
  N      -3.079244     -5.367356      4.997604
  C      -2.132683     -6.370517      4.530609
  C      -2.846512     -7.088105      3.389372
  H      -1.879289     -7.082349      5.330212
  H      -1.192292     -5.914513      4.177244
  H      -3.689113     -7.657429      3.801210
  H      -2.189565     -7.781314      2.840316
  H      -6.760901     -6.374608      2.381290
  H      -5.778944     -7.025794      3.701088
  H      -4.890237     -5.830069      1.017276
  H      -4.667280     -7.513377      1.564651
  H      -1.795360     -3.833921      0.558223
  H      -3.234084     -4.520346     -0.220498
  H      -1.414449     -5.686339      1.895310
  H      -2.360236     -6.554555      0.665056
  C      -3.855064     -2.336157      1.714761
  C      -2.865833     -1.343230      1.470793
  C      -3.158653     -0.010141      1.684841
  C      -4.424514      0.352270      2.165060
  F      -4.660601      1.665617      2.366415
  C      -5.441299     -0.577842      2.373504
  C      -6.855546     -0.209009      2.720161
  O      -7.786543     -0.886000      2.316088
  C      -7.122433      1.082583      3.518526
  O      -7.898080      1.923340      3.089370
  C      -6.331251      1.198128      4.785887
  O      -5.620719      0.310443      5.229339
  Cl     -6.481818      2.765133      5.597663
  C      -5.147901     -1.928920      2.113747
  C      -6.911197     -4.440039      4.074268
  C      -8.098601     -5.205282      4.176277
  C      -9.219096     -4.699013      4.833021
  C      -9.169701     -3.446313      5.432598
  F     -10.239993     -3.010063      6.137364
  C      -8.020779     -2.659149      5.359979
  C      -7.864002     -1.342715      6.067064
  O      -8.507392     -0.339941      5.753221
  C      -6.780000     -1.340698      7.112637
  O      -5.957100     -2.267996      7.239791
  C      -6.761116     -0.164894      8.062928
  O      -7.650529      0.577874      8.345916
  Cl     -5.124564     -0.014640      8.892330
  C      -6.940005     -3.158410      4.645449
  C      -3.464293     -5.386895      6.352435
  C      -2.467963     -5.378463      7.356964
  C      -2.806244     -5.299018      8.702248
  C      -4.148994     -5.230016      9.056421
  F      -4.459963     -5.092658     10.364041
  C      -5.168496     -5.279755      8.097360
  C      -6.599945     -5.243794      8.440950
  O      -7.511130     -5.233378      7.622371
  C      -7.107918     -5.372636      9.880668
  O      -7.095438     -6.431179     10.463041
  C      -7.795834     -4.097182     10.424358
  O      -7.647312     -3.015742      9.940984
  Cl     -8.753049     -4.401533     11.891255
  C      -4.805819     -5.353589      6.742153
  H      -1.875774     -1.629504      1.116117
  H      -2.423296      0.772664      1.496079
  H      -5.962259     -2.652152      2.149609
  H      -8.160185     -6.215260      3.776366
  H     -10.127143     -5.295730      4.923441
  H      -6.079699     -2.516471      4.524980
  H      -1.415614     -5.398723      7.069020
  H      -2.043621     -5.261063      9.480066
  H      -5.602876     -5.374290      5.999921
  N      -3.973632     -2.613241      5.260251
  H      -4.712799     -2.735067      5.981529
  H      -4.133475     -1.664560      4.893001
  H      -3.088440     -2.558033      5.774322
  N      -1.824921     -3.498544      3.578307
  N      -0.754196     -3.154253      3.567163
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.041046610576
  N      -3.627988     -3.730052      1.629641
  C      -2.745291     -4.423849      0.722752
  C      -2.407411     -5.766029      1.389047
  N      -3.394704     -6.065631      2.463508
  C      -4.712900     -6.473610      1.906639
  C      -5.806384     -6.243347      2.931227
  N      -5.703420     -4.899983      3.519944
  Mo     -3.810742     -4.134744      3.576381
  N      -3.061535     -5.344520      4.983572
  C      -2.119638     -6.354652      4.521485
  C      -2.845609     -7.086316      3.397581
  H      -1.859739     -7.057567      5.327014
  H      -1.181553     -5.904477      4.155132
  H      -3.686445     -7.647365      3.823489
  H      -2.194590     -7.789549      2.854198
  H      -6.766729     -6.372712      2.407643
  H      -5.775843     -7.015737      3.724862
  H      -4.902569     -5.851586      1.023637
  H      -4.682392     -7.529431      1.587598
  H      -1.811695     -3.872307      0.512142
  H      -3.257352     -4.568283     -0.245034
  H      -1.422061     -5.711109      1.867635
  H      -2.382657     -6.592716      0.660177
  C      -3.857836     -2.357367      1.665464
  C      -2.870784     -1.369720      1.393342
  C      -3.152550     -0.033968      1.608200
  C      -4.400426      0.334487      2.129873
  F      -4.619837      1.647877      2.349882
  C      -5.414302     -0.591720      2.367535
  C      -6.806655     -0.226633      2.794845
  O      -7.759025     -0.902367      2.442357
  C      -7.017025      0.997801      3.707733
  O      -7.847700      1.846096      3.421296
  C      -6.114489      1.031285      4.903891
  O      -5.324193      0.143781      5.183260
  Cl     -6.224601      2.518115      5.858903
  C      -5.139079     -1.941693      2.089501
  C      -6.904972     -4.427002      4.071252
  C      -8.099678     -5.184970      4.135376
  C      -9.243656     -4.665934      4.738706
  C      -9.211965     -3.408343      5.327162
  F     -10.312038     -2.956291      5.973647
  C      -8.051098     -2.635623      5.312321
  C      -7.927871     -1.311337      6.012501
  O      -8.519293     -0.302260      5.626675
  C      -7.003402     -1.330767      7.201980
  O      -6.271343     -2.301356      7.478352
  C      -7.074568     -0.138065      8.126005
  O      -7.953302      0.659250      8.249681
  Cl     -5.592324     -0.059777      9.216621
  C      -6.940985     -3.148311      4.650287
  C      -3.438536     -5.348456      6.340885
  C      -2.435137     -5.330461      7.337859
  C      -2.762411     -5.243838      8.685385
  C      -4.102757     -5.178991      9.049825
  F      -4.404744     -5.038464     10.358837
  C      -5.129540     -5.239732      8.098310
  C      -6.558054     -5.213453      8.453407
  O      -7.475898     -5.226647      7.642077
  C      -7.054383     -5.339320      9.897907
  O      -7.021510     -6.392121     10.489657
  C      -7.753315     -4.067759     10.437317
  O      -7.631632     -2.989853      9.938641
  Cl     -8.679823     -4.369244     11.923819
  C      -4.777160     -5.316908      6.740694
  H      -1.888837     -1.662691      1.021878
  H      -2.417176      0.744063      1.401156
  H      -5.954156     -2.661853      2.155564
  H      -8.155568     -6.192384      3.727913
  H     -10.161346     -5.252607      4.789897
  H      -6.070533     -2.513047      4.566696
  H      -1.384878     -5.350968      7.042363
  H      -1.993693     -5.199766      9.456734
  H      -5.580649     -5.350045      6.005158
  N      -3.947113     -2.578743      5.208761
  H      -4.684558     -2.682197      5.932626
  H      -4.101307     -1.637058      4.822175
  H      -3.058399     -2.518629      5.715820
  N      -1.813893     -3.499527      3.526302
  N      -0.742149     -3.159773      3.496617
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.045970640294
  N      -3.629780     -3.726644      1.631269
  C      -2.739854     -4.431659      0.739949
  C      -2.403867     -5.763199      1.424842
  N      -3.398585     -6.051034      2.495828
  C      -4.713410     -6.468686      1.936709
  C      -5.813377     -6.227304      2.952325
  N      -5.715665     -4.876131      3.523085
  Mo     -3.825190     -4.108103      3.581369
  N      -3.083723     -5.300572      5.009508
  C      -2.134160     -6.311040      4.564697
  C      -2.850438     -7.059207      3.444569
  H      -1.877502     -7.003200      5.380384
  H      -1.195683     -5.860975      4.198919
  H      -3.691302     -7.618676      3.873173
  H      -2.193891     -7.765902      2.912412
  H      -6.770534     -6.366656      2.425450
  H      -5.785725     -6.988523      3.756695
  H      -4.899542     -5.857739      1.045115
  H      -4.679228     -7.528388      1.631571
  H      -1.804999     -3.881808      0.530186
  H      -3.244926     -4.587190     -0.229696
  H      -1.422880     -5.700250      1.911149
  H      -2.373098     -6.598956      0.706609
  C      -3.857739     -2.353306      1.648488
  C      -2.864057     -1.372673      1.375202
  C      -3.145233     -0.033375      1.564003
  C      -4.401615      0.347555      2.053899
  F      -4.622577      1.665721      2.239604
  C      -5.423488     -0.570724      2.289013
  C      -6.825807     -0.187061      2.665374
  O      -7.771870     -0.858603      2.287958
  C      -7.057021      1.068607      3.528517
  O      -7.855675      1.922857      3.174498
  C      -6.214544      1.124413      4.767325
  O      -5.473369      0.224669      5.127891
  Cl     -6.358299      2.636260      5.679103
  C      -5.144785     -1.927719      2.045765
  C      -6.909807     -4.399109      4.086857
  C      -8.102436     -5.155897      4.191077
  C      -9.219029     -4.641164      4.847368
  C      -9.159357     -3.389904      5.448494
  F     -10.227007     -2.945295      6.152148
  C      -8.002477     -2.613935      5.382119
  C      -7.839557     -1.300206      6.093778
  O      -8.465707     -0.289625      5.770311
  C      -6.782200     -1.315857      7.165434
  O      -5.989303     -2.263843      7.321888
  C      -6.758575     -0.133580      8.107753
  O      -7.633113      0.638813      8.355851
  Cl     -5.144551     -0.022637      8.986389
  C      -6.924544     -3.120356      4.666880
  C      -3.476216     -5.306454      6.362795
  C      -2.484254     -5.269542      7.371275
  C      -2.829356     -5.207118      8.715719
  C      -4.174792     -5.194151      9.066447
  F      -4.494374     -5.090460     10.375035
  C      -5.188986     -5.275412      8.103889
  C      -6.621109     -5.326839      8.446313
  O      -7.528793     -5.372033      7.625158
  C      -7.117560     -5.550635      9.879409
  O      -7.018136     -6.626504     10.420324
  C      -7.907142     -4.358938     10.472925
  O      -7.860039     -3.252363     10.027822
  Cl     -8.821463     -4.798490     11.932904
  C      -4.819950     -5.317018      6.748279
  H      -1.877981     -1.673819      1.021621
  H      -2.404948      0.739528      1.354928
  H      -5.963183     -2.644518      2.108020
  H      -8.172573     -6.164306      3.788551
  H     -10.132452     -5.230040      4.936152
  H      -6.053729     -2.488503      4.557443
  H      -1.430639     -5.258938      7.087575
  H      -2.070715     -5.150214      9.496299
  H      -5.613601     -5.373274      6.003891
  N      -3.977539     -2.533898      5.195461
  H      -4.722693     -2.628614      5.913390
  H      -4.128334     -1.595795      4.798916
  H      -3.094751     -2.469092      5.711943
  N      -1.829092     -3.468795      3.536871
  N      -0.757898     -3.126804      3.512736
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.044858299979
  N      -3.627029     -3.697341      1.678445
  C      -2.731057     -4.365557      0.764298
  C      -2.387634     -5.719308      1.400518
  N      -3.382594     -6.052591      2.458475
  C      -4.693206     -6.460971      1.885083
  C      -5.794055     -6.263713      2.908740
  N      -5.707482     -4.930386      3.519981
  Mo     -3.821658     -4.151378      3.612578
  N      -3.075025     -5.387705      4.997247
  C      -2.124836     -6.384322      4.521866
  C      -2.833982     -7.093507      3.372457
  H      -1.868935     -7.102499      5.314948
  H      -1.186459     -5.920991      4.173087
  H      -3.674849     -7.670178      3.777998
  H      -2.173662     -7.779096      2.817804
  H      -6.749051     -6.393036      2.375428
  H      -5.763121     -7.050212      3.688458
  H      -4.884578     -5.821196      1.015077
  H      -4.650716     -7.509248      1.544104
  H      -1.799153     -3.802962      0.576584
  H      -3.233748     -4.488158     -0.211248
  H      -1.408265     -5.668041      1.891138
  H      -2.350638     -6.527960      0.652128
  C      -3.866129     -2.327120      1.742051
  C      -2.879553     -1.330554      1.502762
  C      -3.175769      0.001093      1.720363
  C      -4.443221      0.359448      2.198202
  F      -4.683930      1.671865      2.400519
  C      -5.457819     -0.572978      2.406034
  C      -6.873327     -0.200281      2.747182
  O      -7.804160     -0.867703      2.326770
  C      -7.143978      1.107281      3.519245
  O      -7.902637      1.946970      3.058096
  C      -6.379931      1.244824      4.801742
  O      -5.700428      0.358159      5.292452
  Cl     -6.530649      2.833712      5.568762
  C      -5.160432     -1.923628      2.144180
  C      -6.908935     -4.472492      4.082735
  C      -8.087409     -5.248203      4.206442
  C      -9.202185     -4.748428      4.878250
  C      -9.154921     -3.490928      5.468626
  F     -10.216162     -3.059839      6.190371
  C      -8.017216     -2.691238      5.364279
  C      -7.854071     -1.367602      6.054210
  O      -8.510005     -0.371090      5.745741
  C      -6.735898     -1.353213      7.061813
  O      -5.906355     -2.278338      7.164026
  C      -6.682135     -0.167130      7.999810
  O      -7.561111      0.577278      8.309565
  Cl     -5.017849     -0.013029      8.771382
  C      -6.944945     -3.184592      4.636542
  C      -3.467449     -5.415444      6.349323
  C      -2.477905     -5.421067      7.360938
  C      -2.825440     -5.338078      8.703707
  C      -4.169588     -5.245047      9.047203
  F      -4.488580     -5.099719     10.352117
  C      -5.181772     -5.275351      8.080167
  C      -6.614889     -5.207935      8.410778
  O      -7.518170     -5.169685      7.584162
  C      -7.137953     -5.308944      9.847032
  O      -7.153395     -6.360487     10.441552
  C      -7.797056     -4.010184     10.369822
  O      -7.622271     -2.940648      9.868900
  Cl     -8.760392     -4.267618     11.841995
  C      -4.810459     -5.359530      6.728353
  H      -1.889015     -1.612898      1.146200
  H      -2.442222      0.786080      1.533399
  H      -5.973116     -2.648986      2.178086
  H      -8.143395     -6.263057      3.818464
  H     -10.101508     -5.354546      4.990338
  H      -6.096206     -2.532889      4.493579
  H      -1.423756     -5.454302      7.080902
  H      -2.068080     -5.311277      9.487177
  H      -5.601523     -5.360371      5.980028
  N      -3.976601     -2.648440      5.295556
  H      -4.715113     -2.783295      6.015690
  H      -4.135348     -1.693660      4.943419
  H      -3.091508     -2.602777      5.810808
  N      -1.828585     -3.500519      3.596252
  N      -0.759207     -3.152070      3.587903
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.046441823409
  N      -3.624266     -3.712824      1.659707
  C      -2.735575     -4.399913      0.753058
  C      -2.399865     -5.746051      1.409359
  N      -3.395388     -6.056670      2.473554
  C      -4.709714     -6.462964      1.906610
  C      -5.809106     -6.242316      2.927193
  N      -5.712397     -4.901969      3.522584
  Mo     -3.820472     -4.136690      3.600420
  N      -3.078817     -5.358488      5.002523
  C      -2.133532     -6.363994      4.537355
  C      -2.850462     -7.086486      3.401192
  H      -1.878091     -7.072599      5.339176
  H      -1.194182     -5.909395      4.179665
  H      -3.692973     -7.652789      3.817448
  H      -2.195279     -7.783332      2.854602
  H      -6.765516     -6.371017      2.396226
  H      -5.783027     -7.019051      3.716735
  H      -4.896171     -5.834185      1.027575
  H      -4.675613     -7.516258      1.580178
  H      -1.800463     -3.846572      0.553970
  H      -3.241599     -4.534383     -0.219236
  H      -1.419287     -5.693847      1.897640
  H      -2.368987     -6.566167      0.673270
  C      -3.855730     -2.340519      1.702887
  C      -2.864714     -1.352381      1.447617
  C      -3.152824     -0.016661      1.651758
  C      -4.414242      0.352765      2.137457
  F      -4.644092      1.667814      2.335252
  C      -5.432167     -0.572972      2.359574
  C      -6.839264     -0.197140      2.726539
  O      -7.779946     -0.862174      2.324669
  C      -7.087768      1.092016      3.533758
  O      -7.867100      1.937948      3.121305
  C      -6.269719      1.201748      4.785335
  O      -5.540870      0.317333      5.203865
  Cl     -6.395265      2.768967      5.600753
  C      -5.145408     -1.925954      2.103831
  C      -6.915043     -4.430221      4.073783
  C      -8.102512     -5.196322      4.168936
  C      -9.231850     -4.686852      4.807169
  C      -9.191509     -3.429543      5.396994
  F     -10.270970     -2.989063      6.085146
  C      -8.042670     -2.641750      5.333427
  C      -7.899709     -1.320435      6.035090
  O      -8.522014     -0.315113      5.688740
  C      -6.846555     -1.318510      7.110657
  O      -6.037450     -2.253040      7.267174
  C      -6.831742     -0.126871      8.041821
  O      -7.716259      0.633009      8.293089
  Cl     -5.208502      0.020533      8.897760
  C      -6.951489     -3.144021      4.635937
  C      -3.459008     -5.373065      6.359004
  C      -2.457137     -5.363128      7.358268
  C      -2.787734     -5.285875      8.705528
  C      -4.128579     -5.223280      9.067764
  F      -4.432795     -5.096770     10.378050
  C      -5.153386     -5.272505      8.114477
  C      -6.582806     -5.262239      8.469493
  O      -7.499955     -5.256264      7.657652
  C      -7.077327     -5.434474      9.909867
  O      -7.029889     -6.504262     10.469470
  C      -7.802614     -4.193652     10.483472
  O      -7.694528     -3.098716     10.020326
  Cl     -8.734926     -4.557693     11.952955
  C      -4.798567     -5.339374      6.756443
  H      -1.876633     -1.644462      1.092111
  H      -2.415628      0.762251      1.454263
  H      -5.961016     -2.647041      2.152783
  H      -8.158087     -6.208917      3.774826
  H     -10.140087     -5.284260      4.891271
  H      -6.090997     -2.500090      4.521410
  H      -1.406320     -5.381787      7.064718
  H      -2.020544     -5.248483      9.478892
  H      -5.600081     -5.363270      6.019222
  N      -3.965692     -2.604208      5.254162
  H      -4.704929     -2.720069      5.975087
  H      -4.120083     -1.656345      4.882756
  H      -3.080094     -2.552382      5.767692
  N      -1.823506     -3.498748      3.571970
  N      -0.752286     -3.156376      3.556139
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.045582641897
  N      -3.612398     -3.715457      1.635341
  C      -2.719058     -4.411468      0.740225
  C      -2.389569     -5.751621      1.411002
  N      -3.390498     -6.050373      2.473193
  C      -4.703907     -6.457764      1.903327
  C      -5.806612     -6.227636      2.918468
  N      -5.709615     -4.883301      3.505706
  Mo     -3.818726     -4.119479      3.579975
  N      -3.083966     -5.328966      4.997109
  C      -2.136348     -6.337971      4.543879
  C      -2.849694     -7.071125      3.412352
  H      -1.884634     -7.040322      5.352380
  H      -1.195294     -5.886315      4.186793
  H      -3.694123     -7.633131      3.830518
  H      -2.192592     -7.773534      2.875277
  H      -6.762587     -6.359790      2.387557
  H      -5.782560     -6.998399      3.713786
  H      -4.885577     -5.834566      1.019388
  H      -4.670855     -7.513476      1.584597
  H      -1.782540     -3.860491      0.541499
  H      -3.220047     -4.554770     -0.233455
  H      -1.411214     -5.695606      1.903497
  H      -2.356024     -6.578753      0.683026
  C      -3.842869     -2.342636      1.662913
  C      -2.850115     -1.356302      1.408895
  C      -3.138971     -0.019736      1.606630
  C      -4.402983      0.351672      2.084402
  F      -4.632651      1.667556      2.276026
  C      -5.424404     -0.573119      2.296914
  C      -6.835281     -0.200318      2.650952
  O      -7.770780     -0.869536      2.244252
  C      -7.086644      1.031698      3.540762
  O      -7.868480      1.901259      3.186980
  C      -6.291464      1.037745      4.811851
  O      -5.612900      0.098192      5.192838
  Cl     -6.480259      2.506828      5.783965
  C      -5.135933     -1.926084      2.047249
  C      -6.903769     -4.414320      4.076594
  C      -8.089727     -5.180952      4.185109
  C      -9.204324     -4.681309      4.855666
  C      -9.149794     -3.434116      5.465084
  F     -10.215451     -3.003095      6.180382
  C      -8.001131     -2.646696      5.393653
  C      -7.850234     -1.333957      6.112895
  O      -8.508781     -0.336508      5.813470
  C      -6.789005     -1.338988      7.181105
  O      -5.972258     -2.268945      7.321524
  C      -6.792452     -0.170287      8.140349
  O      -7.687594      0.572743      8.404401
  Cl     -5.186397     -0.042669      9.031403
  C      -6.923323     -3.138726      4.666309
  C      -3.475990     -5.345296      6.349894
  C      -2.482921     -5.340807      7.358266
  C      -2.825602     -5.271654      8.703067
  C      -4.169817     -5.212520      9.053734
  F      -4.485888     -5.089615     10.361512
  C      -5.185800     -5.258979      8.090762
  C      -6.618848     -5.239092      8.431098
  O      -7.527836     -5.224659      7.610212
  C      -7.129046     -5.387269      9.868689
  O      -7.098440     -6.449219     10.444357
  C      -7.827600     -4.123291     10.424649
  O      -7.696292     -3.037343      9.946204
  Cl     -8.774872     -4.448384     11.893651
  C      -4.818952     -5.317369      6.735443
  H      -1.858596     -1.650724      1.064890
  H      -2.399437      0.757869      1.412915
  H      -5.951367     -2.647387      2.093930
  H      -8.154287     -6.187594      3.777327
  H     -10.111930     -5.278563      4.948281
  H      -6.058195     -2.497761      4.555210
  H      -1.429444     -5.357829      7.074437
  H      -2.065124     -5.236756      9.483167
  H      -5.614030     -5.336937      5.990851
  N      -3.983309     -2.565939      5.211277
  H      -4.737565     -2.667689      5.919342
  H      -4.126574     -1.622917      4.824051
  H      -3.106093     -2.510536      5.738185
  N      -1.822043     -3.480408      3.551780
  N      -0.751092     -3.137267      3.536004
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.046332968534
  N      -3.617522     -3.709119      1.650546
  C      -2.721248     -4.396288      0.751474
  C      -2.384568     -5.738318      1.414786
  N      -3.385659     -6.048811      2.473841
  C      -4.696128     -6.460509      1.900277
  C      -5.801969     -6.240625      2.914412
  N      -5.711507     -4.898489      3.506776
  Mo     -3.824270     -4.126878      3.591423
  N      -3.085593     -5.341310      5.002433
  C      -2.133569     -6.344282      4.545178
  C      -2.841629     -7.073435      3.407605
  H      -1.880134     -7.049584      5.350473
  H      -1.193963     -5.887019      4.191382
  H      -3.684126     -7.641689      3.821328
  H      -2.180796     -7.769452      2.866802
  H      -6.755758     -6.374261      2.379911
  H      -5.776516     -7.014873      3.706297
  H      -4.879485     -5.834109      1.018881
  H      -4.657206     -7.514479      1.576634
  H      -1.787038     -3.840202      0.555802
  H      -3.221534     -4.535896     -0.223076
  H      -1.407514     -5.680296      1.909417
  H      -2.345978     -6.560990      0.681974
  C      -3.856737     -2.337824      1.685861
  C      -2.869516     -1.344780      1.435808
  C      -3.167829     -0.010208      1.633529
  C      -4.434904      0.352778      2.109623
  F      -4.673317      1.666798      2.303374
  C      -5.449142     -0.578860      2.325536
  C      -6.860886     -0.214151      2.685902
  O      -7.792797     -0.903447      2.304796
  C      -7.118697      1.046107      3.533742
  O      -7.927427      1.884343      3.164295
  C      -6.275682      1.136079      4.769769
  O      -5.514492      0.257271      5.140386
  Cl     -6.396329      2.685178      5.621356
  C      -5.151974     -1.929954      2.073896
  C      -6.908583     -4.429690      4.070666
  C      -8.095631     -5.194345      4.180898
  C      -9.210011     -4.689303      4.848420
  C      -9.152631     -3.439760      5.453788
  F     -10.214701     -3.005981      6.172675
  C      -8.002974     -2.654320      5.375820
  C      -7.838172     -1.346478      6.098181
  O      -8.484686     -0.339675      5.804355
  C      -6.751393     -1.363621      7.140553
  O      -5.931878     -2.295496      7.249204
  C      -6.740186     -0.214939      8.124561
  O      -7.635194      0.513074      8.427530
  Cl     -5.110148     -0.086123      8.969448
  C      -6.928901     -3.150106      4.648467
  C      -3.477944     -5.360596      6.354868
  C      -2.486142     -5.358430      7.364530
  C      -2.830621     -5.286030      8.708667
  C      -4.175007     -5.219792      9.057199
  F      -4.492234     -5.091726     10.364323
  C      -5.189820     -5.263310      8.093006
  C      -6.623094     -5.231783      8.430887
  O      -7.530279     -5.220028      7.608077
  C      -7.136452     -5.377292      9.867198
  O      -7.118156     -6.440514     10.441143
  C      -7.826993     -4.108398     10.421355
  O      -7.676795     -3.022061      9.949274
  Cl     -8.787203     -4.427307     11.883363
  C      -4.821313     -5.327821      6.738592
  H      -1.876334     -1.631974      1.090612
  H      -2.433738      0.772686      1.440235
  H      -5.962812     -2.656534      2.120322
  H      -8.160792     -6.203345      3.779157
  H     -10.117875     -5.285399      4.944833
  H      -6.064836     -2.510166      4.530963
  H      -1.432369     -5.378463      7.081987
  H      -2.071232     -5.252599      9.489919
  H      -5.615275     -5.344627      5.992821
  N      -3.999788     -2.587570      5.236538
  H      -4.756800     -2.696329      5.940966
  H      -4.143230     -1.641226      4.857322
  H      -3.125678     -2.535624      5.769126
  N      -1.830589     -3.477765      3.573388
  N      -0.761465     -3.128481      3.563510
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.045590313213
  N      -3.628741     -3.711808      1.666401
  C      -2.740356     -4.394211      0.755315
  C      -2.403016     -5.744015      1.404061
  N      -3.395895     -6.061598      2.468716
  C      -4.709101     -6.468203      1.901390
  C      -5.807326     -6.254211      2.923364
  N      -5.713311     -4.915459      3.521537
  Mo     -3.821900     -4.146000      3.605302
  N      -3.078377     -5.373247      5.000468
  C      -2.131527     -6.375350      4.530054
  C      -2.848043     -7.094478      3.391595
  H      -1.873026     -7.086697      5.328422
  H      -1.194028     -5.916775      4.172658
  H      -3.689234     -7.664157      3.806003
  H      -2.191787     -7.788020      2.842049
  H      -6.763722     -6.382957      2.392058
  H      -5.781033     -7.032994      3.710908
  H      -4.897503     -5.835207      1.025883
  H      -4.673288     -7.519923      1.570116
  H      -1.805909     -3.838668      0.559149
  H      -3.247180     -4.523347     -0.217281
  H      -1.421492     -5.692928      1.890579
  H      -2.372618     -6.560269      0.663670
  C      -3.860949     -2.339615      1.715791
  C      -2.870207     -1.351142      1.461169
  C      -3.155419     -0.016039      1.673768
  C      -4.412520      0.352606      2.170557
  F      -4.639258      1.666659      2.378733
  C      -5.429416     -0.572699      2.398113
  C      -6.830913     -0.194168      2.785703
  O      -7.780015     -0.838056      2.369651
  C      -7.066440      1.110913      3.573234
  O      -7.825521      1.963784      3.137880
  C      -6.277476      1.221649      4.843761
  O      -5.601575      0.319358      5.311135
  Cl     -6.393774      2.801653      5.634754
  C      -5.147587     -1.924709      2.129182
  C      -6.921343     -4.447763      4.062366
  C      -8.107217     -5.216966      4.151307
  C      -9.245473     -4.705424      4.772467
  C      -9.214474     -3.443641      5.353085
  F     -10.300320     -3.001915      6.030401
  C      -8.066294     -2.654492      5.294536
  C      -7.925165     -1.332885      5.992835
  O      -8.527872     -0.322351      5.628357
  C      -6.876592     -1.335385      7.072979
  O      -6.084627     -2.282318      7.247346
  C      -6.844797     -0.131491      7.988477
  O      -7.709755      0.659296      8.209574
  Cl     -5.213220      0.016470      8.827142
  C      -6.968975     -3.156844      4.609238
  C      -3.453849     -5.385555      6.358319
  C      -2.447150     -5.374787      7.352970
  C      -2.770944     -5.282109      8.700759
  C      -4.109543     -5.204446      9.068447
  F      -4.406218     -5.064047     10.379105
  C      -5.139060     -5.254990      8.120561
  C      -6.566684     -5.230657      8.482351
  O      -7.486910     -5.253559      7.674413
  C      -7.052867     -5.392902      9.926685
  O      -7.006972     -6.459555     10.492317
  C      -7.777905     -4.148226     10.492525
  O      -7.674388     -3.057102     10.019355
  Cl     -8.702153     -4.500763     11.969549
  C      -4.791252     -5.339057      6.761476
  H      -1.884258     -1.642580      1.099229
  H      -2.418184      0.762677      1.475703
  H      -5.963201     -2.645502      2.183698
  H      -8.155539     -6.232268      3.762999
  H     -10.152895     -5.304756      4.851828
  H      -6.114058     -2.508230      4.491393
  H      -1.397755     -5.401895      7.055181
  H      -1.999659     -5.243082      9.469960
  H      -5.596414     -5.363451      6.028515
  N      -3.965117     -2.623754      5.267733
  H      -4.707549     -2.740289      5.987140
  H      -4.109820     -1.671694      4.902646
  H      -3.080539     -2.582862      5.784069
  N      -1.824354     -3.509847      3.580176
  N      -0.752551     -3.169523      3.566135
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.046693531115
  N      -3.618797     -3.709964      1.655894
  C      -2.727834     -4.397211      0.751449
  C      -2.394132     -5.743262      1.408534
  N      -3.391846     -6.054031      2.470581
  C      -4.705068     -6.460414      1.900935
  C      -5.806053     -6.240749      2.919904
  N      -5.711258     -4.899958      3.514642
  Mo     -3.820330     -4.133688      3.596404
  N      -3.081448     -5.355473      5.000345
  C      -2.133495     -6.359372      4.536621
  C      -2.847579     -7.082910      3.399407
  H      -1.878667     -7.068039      5.338536
  H      -1.194183     -5.903139      4.180888
  H      -3.690351     -7.650016      3.814047
  H      -2.190483     -7.779311      2.854549
  H      -6.762083     -6.370940      2.388468
  H      -5.780040     -7.016821      3.710030
  H      -4.890145     -5.830654      1.022334
  H      -4.670136     -7.513484      1.573831
  H      -1.792310     -3.843582      0.555099
  H      -3.231604     -4.531397     -0.222065
  H      -1.414683     -5.690536      1.899064
  H      -2.361381     -6.563390      0.672573
  C      -3.852384     -2.337825      1.695126
  C      -2.861586     -1.348575      1.444250
  C      -3.152349     -0.013183      1.647364
  C      -4.416452      0.354600      2.127162
  F      -4.648977      1.669350      2.323675
  C      -5.434943     -0.572411      2.342183
  C      -6.844462     -0.199648      2.703247
  O      -7.782623     -0.864556      2.295513
  C      -7.095884      1.071003      3.538661
  O      -7.877012      1.923969      3.144980
  C      -6.285044      1.149434      4.797103
  O      -5.573696      0.246724      5.207122
  Cl     -6.423543      2.691493      5.657904
  C      -5.144895     -1.924807      2.087873
  C      -6.912207     -4.430795      4.070810
  C      -8.096957     -5.199859      4.174961
  C      -9.221246     -4.694869      4.825640
  C      -9.177190     -3.439684      5.419734
  F     -10.249880     -3.004301      6.121707
  C      -8.030840     -2.649096      5.346764
  C      -7.881941     -1.332804      6.056896
  O      -8.522052     -0.330066      5.736756
  C      -6.817591     -1.336669      7.122245
  O      -5.996732     -2.264504      7.257788
  C      -6.808370     -0.160669      8.073053
  O      -7.702771      0.578247      8.350217
  Cl     -5.197594     -0.040639      8.955333
  C      -6.946018     -3.145702      4.635590
  C      -3.465360     -5.373023      6.355370
  C      -2.466341     -5.369722      7.357863
  C      -2.800803     -5.291898      8.704117
  C      -4.142500     -5.222083      9.062208
  F      -4.449953     -5.092249     10.371479
  C      -5.164405     -5.267290      8.105692
  C      -6.595133     -5.242301      8.455148
  O      -7.509372     -5.236736      7.640065
  C      -7.096410     -5.384584      9.896359
  O      -7.067136     -6.445318     10.474090
  C      -7.798842     -4.120758     10.447646
  O      -7.670060     -3.036393      9.964974
  Cl     -8.747411     -4.442725     11.916341
  C      -4.805867     -5.335864      6.748744
  H      -1.870802     -1.639624      1.095412
  H      -2.414821      0.766492      1.454215
  H      -5.959138     -2.647584      2.134149
  H      -8.153267     -6.211892      3.779438
  H     -10.127360     -5.294479      4.916890
  H      -6.087639     -2.499702      4.516233
  H      -1.414627     -5.392484      7.067988
  H      -2.035611     -5.258190      9.479636
  H      -5.605431     -5.355849      6.009143
  N      -3.976799     -2.600376      5.247733
  H      -4.725825     -2.711104      5.960869
  H      -4.120170     -1.651879      4.873607
  H      -3.096753     -2.553714      5.771109
  N      -1.823680     -3.494339      3.573063
  N      -0.752732     -3.151007      3.559891
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.045953162286
  N      -3.617070     -3.706162      1.654762
  C      -2.724255     -4.392293      0.751567
  C      -2.384783     -5.734726      1.412076
  N      -3.384011     -6.047859      2.472207
  C      -4.695502     -6.459364      1.900389
  C      -5.799389     -6.241916      2.917433
  N      -5.709019     -4.900101      3.510725
  Mo     -3.821963     -4.128652      3.594309
  N      -3.081820     -5.346701      5.002200
  C      -2.129407     -6.347775      4.542009
  C      -2.837660     -7.074228      3.402709
  H      -1.875783     -7.055157      5.345387
  H      -1.189973     -5.889387      4.189207
  H      -3.679078     -7.644485      3.815858
  H      -2.176775     -7.768033      2.859165
  H      -6.754458     -6.376410      2.385397
  H      -5.770132     -7.016920      3.708416
  H      -4.881031     -5.831452      1.020454
  H      -4.656561     -7.512742      1.574773
  H      -1.790567     -3.836131      0.553365
  H      -3.227849     -4.530288     -0.221507
  H      -1.407116     -5.676685      1.905465
  H      -2.346743     -6.556160      0.677813
  C      -3.857326     -2.334944      1.690879
  C      -2.869423     -1.342160      1.442857
  C      -3.167220     -0.007691      1.642417
  C      -4.434542      0.355045      2.117739
  F      -4.672670      1.668817      2.313498
  C      -5.449697     -0.576392      2.330350
  C      -6.861575     -0.211495      2.689296
  O      -7.793967     -0.896417      2.301553
  C      -7.119218      1.048896      3.537136
  O      -7.924968      1.889204      3.166205
  C      -6.287136      1.130360      4.780934
  O      -5.545306      0.240287      5.163187
  Cl     -6.435342      2.663009      5.658188
  C      -5.152818     -1.927201      2.077378
  C      -6.904630     -4.432862      4.079557
  C      -8.088393     -5.201528      4.197149
  C      -9.201905     -4.698821      4.867807
  C      -9.147235     -3.446436      5.467678
  F     -10.209173     -3.012974      6.186901
  C      -8.001127     -2.656597      5.382138
  C      -7.842489     -1.342900      6.095413
  O      -8.485375     -0.338157      5.787245
  C      -6.758246     -1.346483      7.140722
  O      -5.947160     -2.282526      7.273734
  C      -6.747726     -0.181719      8.105624
  O      -7.622172      0.594823      8.341268
  Cl     -5.086104      0.030331      8.867362
  C      -6.926932     -3.151474      4.653655
  C      -3.475390     -5.370812      6.353877
  C      -2.486045     -5.377477      7.365974
  C      -2.833833     -5.311572      8.709622
  C      -4.178874     -5.242465      9.055282
  F      -4.498691     -5.119731     10.362319
  C      -5.191449     -5.277078      8.088341
  C      -6.625696     -5.240726      8.422034
  O      -7.530301     -5.217617      7.596628
  C      -7.145287     -5.384124      9.856262
  O      -7.139528     -6.448379     10.428477
  C      -7.825894     -4.109573     10.409372
  O      -7.647175     -3.021773      9.950671
  Cl     -8.786198     -4.419498     11.872971
  C      -4.819588     -5.335857      6.734737
  H      -1.875806     -1.629411      1.099033
  H      -2.432530      0.775213      1.451440
  H      -5.963694     -2.653818      2.122541
  H      -8.151185     -6.212004      3.798756
  H     -10.107275     -5.297893      4.969157
  H      -6.065878     -2.508195      4.529285
  H      -1.431623     -5.399971      7.086104
  H      -2.076322     -5.285649      9.492972
  H      -5.611879     -5.346961      5.986857
  N      -3.999291     -2.592548      5.241152
  H      -4.763236     -2.694843      5.939687
  H      -4.131073     -1.644781      4.861535
  H      -3.129389     -2.548535      5.781317
  N      -1.828941     -3.477280      3.576353
  N      -0.760508     -3.125865      3.566389
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.046766209569
  N      -3.619585     -3.708671      1.656933
  C      -2.727536     -4.394496      0.752489
  C      -2.390309     -5.739212      1.410361
  N      -3.388132     -6.052514      2.471640
  C      -4.700083     -6.462155      1.900806
  C      -5.802581     -6.244845      2.918764
  N      -5.710807     -4.903574      3.512661
  Mo     -3.822366     -4.133171      3.596709
  N      -3.082303     -5.353188      5.001969
  C      -2.131372     -6.354828      4.539305
  C      -2.842025     -7.080055      3.400927
  H      -1.876158     -7.063003      5.341526
  H      -1.192582     -5.896417      4.184974
  H      -3.683683     -7.649599      3.814556
  H      -2.182402     -7.774517      2.856645
  H      -6.758047     -6.377592      2.386915
  H      -5.774919     -7.020411      3.709310
  H      -4.885811     -5.832861      1.021986
  H      -4.662422     -7.515167      1.573865
  H      -1.793301     -3.838879      0.555536
  H      -3.231384     -4.530172     -0.220788
  H      -1.411556     -5.683442      1.901936
  H      -2.354588     -6.559490      0.674713
  C      -3.857443     -2.337053      1.695116
  C      -2.868739     -1.345574      1.445145
  C      -3.163037     -0.010774      1.647580
  C      -4.427572      0.353881      2.128598
  F      -4.662525      1.667833      2.327415
  C      -5.443234     -0.575820      2.345647
  C      -6.852206     -0.207362      2.713170
  O      -7.789715     -0.880689      2.317909
  C      -7.103448      1.064810      3.546220
  O      -7.895229      1.910438      3.157843
  C      -6.283885      1.151408      4.798388
  O      -5.561445      0.255351      5.203533
  Cl     -6.416867      2.699077      5.650195
  C      -5.150625     -1.926988      2.088425
  C      -6.910517     -4.434464      4.070574
  C      -8.095651     -5.202182      4.179606
  C      -9.216966     -4.694928      4.833749
  C      -9.168945     -3.439085      5.426497
  F     -10.238377     -3.001504      6.132055
  C      -8.021512     -2.650395      5.349033
  C      -7.867487     -1.333894      6.057283
  O      -8.500857     -0.328088      5.733472
  C      -6.794081     -1.337491      7.113690
  O      -5.986497     -2.275605      7.257051
  C      -6.775517     -0.159143      8.061781
  O      -7.660079      0.595801      8.327365
  Cl     -5.152088     -0.026942      8.918577
  C      -6.939904     -3.149255      4.634870
  C      -3.468896     -5.372856      6.356081
  C      -2.472314     -5.375171      7.361066
  C      -2.809987     -5.301331      8.706784
  C      -4.152343     -5.229204      9.061968
  F      -4.462379     -5.102045     10.370890
  C      -5.172026     -5.267819      8.102734
  C      -6.603658     -5.235744      8.447953
  O      -7.514858     -5.229693      7.629529
  C      -7.110385     -5.386053      9.886388
  O      -7.088482     -6.450756     10.457270
  C      -7.803359     -4.120650     10.445746
  O      -7.662923     -3.033522      9.972442
  Cl     -8.765873     -4.447299     11.904240
  C      -4.810279     -5.333439      6.746441
  H      -1.876983     -1.634280      1.097112
  H      -2.427394      0.770711      1.454543
  H      -5.962741     -2.652039      2.136802
  H      -8.154411     -6.214612      3.785448
  H     -10.123628     -5.293130      4.928623
  H      -6.079687     -2.505332      4.513297
  H      -1.419931     -5.399942      7.073811
  H      -2.046574     -5.272308      9.484260
  H      -5.608074     -5.348260      6.004792
  N      -3.990894     -2.599511      5.246147
  H      -4.751767     -2.702882      5.948151
  H      -4.121128     -1.650280      4.869352
  H      -3.118306     -2.559233      5.782306
  N      -1.827694     -3.487340      3.576874
  N      -0.758023     -3.139938      3.565621
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.046617780026
  N      -3.615345     -3.706129      1.660635
  C      -2.726430     -4.391992      0.753239
  C      -2.391771     -5.739063      1.407487
  N      -3.389641     -6.052761      2.468666
  C      -4.702934     -6.458148      1.898245
  C      -5.803574     -6.241065      2.918228
  N      -5.709082     -4.901005      3.514283
  Mo     -3.818263     -4.135365      3.599193
  N      -3.080330     -5.361120      5.000556
  C      -2.132105     -6.363753      4.534724
  C      -2.845300     -7.084079      3.394854
  H      -1.878064     -7.074708      5.334846
  H      -1.192438     -5.906701      4.180960
  H      -3.688002     -7.652738      3.807529
  H      -2.187746     -7.778633      2.848210
  H      -6.760074     -6.371263      2.387531
  H      -5.775857     -7.018180      3.707259
  H      -4.888406     -5.826424      1.021115
  H      -4.667801     -7.510452      1.568749
  H      -1.791065     -3.838338      0.556031
  H      -3.232046     -4.524224     -0.219601
  H      -1.412613     -5.686724      1.898627
  H      -2.358248     -6.557575      0.669742
  C      -3.851802     -2.334337      1.700722
  C      -2.862044     -1.343267      1.453373
  C      -3.156054     -0.008400      1.655936
  C      -4.422323      0.356808      2.131897
  F      -4.658331      1.671099      2.327196
  C      -5.439520     -0.572298      2.344360
  C      -6.850925     -0.202676      2.701240
  O      -7.786097     -0.873310      2.296174
  C      -7.107760      1.067802      3.535489
  O      -7.888198      1.919514      3.137914
  C      -6.297985      1.151277      4.794316
  O      -5.583850      0.251830      5.206627
  Cl     -6.437619      2.697043      5.648363
  C      -5.146020     -1.923937      2.090302
  C      -6.909553     -4.433225      4.072364
  C      -8.091506     -5.205508      4.183003
  C      -9.214730     -4.702071      4.836758
  C      -9.171906     -3.444975      5.427119
  F     -10.242662     -3.010910      6.132849
  C      -8.028644     -2.650773      5.346078
  C      -7.879939     -1.332090      6.051496
  O      -8.525797     -0.332072      5.733979
  C      -6.816368     -1.333083      7.117493
  O      -5.988906     -2.255709      7.249634
  C      -6.809518     -0.156153      8.067099
  O      -7.703533      0.585155      8.339193
  Cl     -5.186844     -0.008792      8.922453
  C      -6.945423     -3.146137      4.631867
  C      -3.466169     -5.381827      6.354793
  C      -2.469259     -5.390121      7.359390
  C      -2.806011     -5.315643      8.705285
  C      -4.147818     -5.236820      9.061063
  F      -4.456903     -5.110639     10.370340
  C      -5.168067     -5.269526      8.102257
  C      -6.599310     -5.233247      8.448608
  O      -7.511496     -5.215842      7.631376
  C      -7.105811     -5.374082      9.888073
  O      -7.093104     -6.437268     10.461905
  C      -7.799550     -4.105106     10.438176
  O      -7.626123     -3.015872      9.981040
  Cl     -8.725168     -4.415566     11.923726
  C      -4.807211     -5.335726      6.745862
  H      -1.869644     -1.632327      1.107500
  H      -2.419570      0.772820      1.465054
  H      -5.958827     -2.648476      2.134691
  H      -8.145724     -6.219077      3.790992
  H     -10.118488     -5.304329      4.933683
  H      -6.090198     -2.497468      4.505029
  H      -1.417108     -5.419536      7.071744
  H      -2.042174     -5.291498      9.482497
  H      -5.605461     -5.346625      6.004638
  N      -3.977172     -2.606671      5.253800
  H      -4.734658     -2.710126      5.959609
  H      -4.105764     -1.656026      4.879828
  H      -3.102253     -2.570295      5.786594
  N      -1.821880     -3.494700      3.579375
  N      -0.751486     -3.149602      3.567867
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.046746505146
  N      -3.616286     -3.705566      1.661062
  C      -2.727278     -4.390838      0.753299
  C      -2.391902     -5.737924      1.407134
  N      -3.389293     -6.052252      2.468553
  C      -4.702661     -6.457989      1.898422
  C      -5.803026     -6.241756      2.918929
  N      -5.708859     -4.901782      3.515272
  Mo     -3.818518     -4.135247      3.599612
  N      -3.079736     -5.361031      5.000563
  C      -2.131120     -6.363073      4.534249
  C      -2.844212     -7.083474      3.394369
  H      -1.876611     -7.074160      5.334102
  H      -1.191737     -5.905475      4.180459
  H      -3.686516     -7.652687      3.807081
  H      -2.186402     -7.777559      2.847442
  H      -6.759772     -6.372360      2.388781
  H      -5.774413     -7.019041      3.707758
  H      -4.888714     -5.825933      1.021651
  H      -4.667203     -7.510141      1.568466
  H      -1.792197     -3.836702      0.556081
  H      -3.233038     -4.523006     -0.219475
  H      -1.412597     -5.685313      1.897957
  H      -2.358311     -6.556244      0.669186
  C      -3.853492     -2.333882      1.701075
  C      -2.864230     -1.342369      1.453558
  C      -3.158857     -0.007603      1.655993
  C      -4.425169      0.357035      2.132262
  F      -4.661646      1.671190      2.327833
  C      -5.441805     -0.572604      2.345172
  C      -6.853055     -0.204063      2.703619
  O      -7.788068     -0.876562      2.301322
  C      -7.109894      1.066981      3.536976
  O      -7.894530      1.915764      3.141449
  C      -6.296669      1.153552      4.793357
  O      -5.577853      0.256804      5.203379
  Cl     -6.439621      2.698813      5.647829
  C      -5.147760     -1.924058      2.090920
  C      -6.908750     -4.434366      4.074791
  C      -8.090485     -5.206730      4.187027
  C      -9.212703     -4.703461      4.842645
  C      -9.169006     -3.446473      5.433212
  F     -10.238775     -3.012521      6.140508
  C      -8.025859     -2.652244      5.350746
  C      -7.876279     -1.333518      6.055967
  O      -8.520461     -0.332793      5.737237
  C      -6.808711     -1.333408      7.117874
  O      -5.984208     -2.258482      7.251286
  C      -6.799565     -0.156392      8.067316
  O      -7.690064      0.591052      8.334154
  Cl     -5.171375     -0.001587      8.910650
  C      -6.943581     -3.147522      4.634992
  C      -3.465513     -5.382738      6.354764
  C      -2.468639     -5.392688      7.359409
  C      -2.805416     -5.319565      8.705377
  C      -4.147192     -5.240315      9.061208
  F      -4.456234     -5.115154     10.370587
  C      -5.167401     -5.271368      8.102296
  C      -6.598652     -5.233691      8.448420
  O      -7.510719     -5.214292      7.631139
  C      -7.105790     -5.372030      9.887895
  O      -7.090330     -6.433277     10.465208
  C      -7.793282     -4.099780     10.438364
  O      -7.650191     -3.017208      9.955503
  Cl     -8.765897     -4.413087     11.893043
  C      -4.806526     -5.336362      6.745855
  H      -1.871723     -1.630996      1.107621
  H      -2.422745      0.773933      1.464980
  H      -5.960151     -2.649028      2.135800
  H      -8.145231     -6.220193      3.794821
  H     -10.116334     -5.305718      4.940737
  H      -6.088144     -2.499051      4.507556
  H      -1.416483     -5.422414      7.071825
  H      -2.041579     -5.296706      9.482628
  H      -5.604790     -5.345913      6.004596
  N      -3.978812     -2.606652      5.254012
  H      -4.737553     -2.709148      5.958637
  H      -4.105747     -1.655944      4.879722
  H      -3.104648     -2.571123      5.788092
  N      -1.822518     -3.493477      3.579379
  N      -0.752283     -3.147870      3.567623
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.046601666673
  N      -3.621104     -3.708555      1.656624
  C      -2.725867     -4.393283      0.754316
  C      -2.387730     -5.737259      1.413128
  N      -3.386148     -6.051695      2.473427
  C      -4.696756     -6.463793      1.900977
  C      -5.800875     -6.248299      2.917539
  N      -5.712023     -4.906507      3.510698
  Mo     -3.825767     -4.132058      3.596629
  N      -3.085684     -5.349903      5.003918
  C      -2.131639     -6.349466      4.542909
  C      -2.838913     -7.077286      3.404093
  H      -1.875813     -7.056688      5.345778
  H      -1.193578     -5.888783      4.189677
  H      -3.679743     -7.648735      3.816825
  H      -2.176653     -7.770485      2.861398
  H      -6.755719     -6.383361      2.385166
  H      -5.772622     -7.023261      3.708657
  H      -4.882497     -5.834365      1.022253
  H      -4.656892     -7.516683      1.573909
  H      -1.792199     -3.835863      0.559756
  H      -3.227358     -4.529712     -0.220065
  H      -1.409604     -5.679713      1.905778
  H      -2.350053     -6.557740      0.677843
  C      -3.860912     -2.337160      1.692994
  C      -2.872767     -1.345016      1.443676
  C      -3.168185     -0.010359      1.645615
  C      -4.432540      0.353414      2.127646
  F      -4.667446      1.666953      2.328866
  C      -5.447153     -0.577221      2.346059
  C      -6.854575     -0.211325      2.721691
  O      -7.793033     -0.886947      2.332755
  C      -7.103297      1.064166      3.550256
  O      -7.905457      1.902176      3.166680
  C      -6.279448      1.156423      4.799344
  O      -5.549515      0.265258      5.201628
  Cl     -6.417223      2.704588      5.649726
  C      -5.154138     -1.927763      2.086405
  C      -6.911664     -4.436546      4.067386
  C      -8.098296     -5.201846      4.176645
  C      -9.218589     -4.691822      4.830386
  C      -9.167861     -3.435857      5.422692
  F     -10.236627     -2.995443      6.127522
  C      -8.018345     -2.650067      5.346126
  C      -7.861925     -1.333224      6.053406
  O      -8.483872     -0.323628      5.719305
  C      -6.778203     -1.334366      7.099029
  O      -5.988052     -2.285129      7.255687
  C      -6.750309     -0.152794      8.042948
  O      -7.628835      0.610509      8.304594
  Cl     -5.134228     -0.043826      8.916190
  C      -6.937267     -3.151637      4.632928
  C      -3.473055     -5.370686      6.357765
  C      -2.476571     -5.374980      7.363016
  C      -2.814563     -5.304299      8.708820
  C      -4.156996     -5.233747      9.064079
  F      -4.466918     -5.109049     10.373278
  C      -5.176478     -5.270489      8.104572
  C      -6.608509     -5.238364      8.448848
  O      -7.518582     -5.238030      7.629235
  C      -7.115861     -5.393372      9.886713
  O      -7.095202     -6.460061     10.454029
  C      -7.803999     -4.127801     10.451896
  O      -7.660133     -3.039082      9.983192
  Cl     -8.745214     -4.453306     11.924457
  C      -4.814489     -5.332512      6.748020
  H      -1.880492     -1.633101      1.096531
  H      -2.432848      0.771521      1.453007
  H      -5.965324     -2.653694      2.136940
  H      -8.159121     -6.214126      3.782473
  H     -10.126779     -5.287773      4.924853
  H      -6.073682     -2.510752      4.513925
  H      -1.424079     -5.399061      7.076149
  H      -2.051150     -5.276581      9.486361
  H      -5.612259     -5.345565      6.006330
  N      -4.004558     -2.596230      5.242076
  H      -4.772876     -2.694795      5.937078
  H      -4.126740     -1.647080      4.862732
  H      -3.136613     -2.559019      5.785832
  N      -1.832325     -3.482670      3.579554
  N      -0.762980     -3.134168      3.570021
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.046786877863
  N      -3.616895     -3.706245      1.659958
  C      -2.725859     -4.391295      0.753898
  C      -2.390317     -5.737816      1.408795
  N      -3.388310     -6.052275      2.469583
  C      -4.700846     -6.459381      1.898401
  C      -5.802335     -6.243615      2.917744
  N      -5.709702     -4.903209      3.513350
  Mo     -3.820482     -4.134612      3.598761
  N      -3.081985     -5.358593      5.001515
  C      -2.131804     -6.359935      4.536651
  C      -2.842955     -7.082153      3.396696
  H      -1.877178     -7.070178      5.337220
  H      -1.192688     -5.901423      4.183374
  H      -3.684979     -7.652109      3.809001
  H      -2.183696     -7.775887      2.851057
  H      -6.758559     -6.375438      2.386985
  H      -5.773889     -7.020350      3.707121
  H      -4.886575     -5.827513      1.021428
  H      -4.664258     -7.511584      1.568751
  H      -1.790975     -3.836305      0.558162
  H      -3.230009     -4.524131     -0.219615
  H      -1.411453     -5.684194      1.900405
  H      -2.355620     -6.556513      0.671338
  C      -3.855031     -2.334628      1.698637
  C      -2.865928     -1.342882      1.451590
  C      -3.161038     -0.008175      1.653803
  C      -4.427165      0.356105      2.130788
  F      -4.663368      1.670044      2.327979
  C      -5.443359     -0.573903      2.344428
  C      -6.853795     -0.206501      2.707220
  O      -7.789487     -0.879859      2.307942
  C      -7.108973      1.065153      3.540046
  O      -7.896185      1.912444      3.146375
  C      -6.295760      1.151257      4.796588
  O      -5.575117      0.255291      5.204955
  Cl     -6.431873      2.699593      5.646727
  C      -5.149298     -1.924982      2.088471
  C      -6.909717     -4.434652      4.071302
  C      -8.092871     -5.204952      4.182835
  C      -9.214704     -4.699425      4.837350
  C      -9.169038     -3.442495      5.427894
  F     -10.238540     -3.006442      6.134327
  C      -8.024072     -2.650697      5.346975
  C      -7.872547     -1.332375      6.052669
  O      -8.511748     -0.329500      5.730655
  C      -6.802409     -1.333121      7.111984
  O      -5.986354     -2.264767      7.251461
  C      -6.790263     -0.155994      8.061436
  O      -7.678445      0.594859      8.326461
  Cl     -5.167694     -0.015654      8.917815
  C      -6.942013     -3.147959      4.632231
  C      -3.467890     -5.379868      6.355683
  C      -2.470770     -5.390065      7.360182
  C      -2.807307     -5.317338      8.706229
  C      -4.149000     -5.238415      9.062454
  F      -4.457476     -5.113194     10.371963
  C      -5.169410     -5.269017      8.103731
  C      -6.600810     -5.230870      8.449698
  O      -7.512313     -5.218771      7.631700
  C      -7.107774     -5.376451      9.888615
  O      -7.093686     -6.440922     10.460114
  C      -7.794126     -4.106507     10.445895
  O      -7.645913     -3.020591      9.972134
  Cl     -8.748218     -4.423521     11.911980
  C      -4.808810     -5.333480      6.747074
  H      -1.873124     -1.631278      1.106271
  H      -2.424988      0.773501      1.463113
  H      -5.961235     -2.650376      2.134714
  H      -8.149143     -6.218302      3.790618
  H     -10.119647     -5.299857      4.934538
  H      -6.084139     -2.501721      4.507000
  H      -1.418643     -5.419814      7.072519
  H      -2.043222     -5.294525      9.483251
  H      -5.607262     -5.342388      6.006044
  N      -3.986604     -2.604171      5.250368
  H      -4.749244     -2.704020      5.951380
  H      -4.109627     -1.653697      4.874346
  H      -3.114862     -2.569830      5.788406
  N      -1.825062     -3.491191      3.580179
  N      -0.754929     -3.145204      3.569473
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.046777601267
  N      -3.616701     -3.704750      1.662466
  C      -2.726911     -4.389142      0.754760
  C      -2.390141     -5.735854      1.408539
  N      -3.387655     -6.051626      2.469387
  C      -4.700290     -6.458684      1.898324
  C      -5.801502     -6.244062      2.918273
  N      -5.709129     -4.903953      3.514564
  Mo     -3.820035     -4.135290      3.600550
  N      -3.081174     -5.360754      5.002037
  C      -2.130657     -6.361165      4.536002
  C      -2.841694     -7.082287      3.395280
  H      -1.875793     -7.072267      5.335724
  H      -1.191669     -5.902013      4.183188
  H      -3.683386     -7.653054      3.807113
  H      -2.182282     -7.775125      2.848692
  H      -6.757926     -6.375967      2.387897
  H      -5.772058     -7.021294      3.707119
  H      -4.886506     -5.826238      1.021864
  H      -4.663454     -7.510610      1.567815
  H      -1.792357     -3.833965      0.557908
  H      -3.232341     -4.521569     -0.218155
  H      -1.411172     -5.682047      1.899911
  H      -2.355184     -6.553994      0.670461
  C      -3.855821     -2.333233      1.701343
  C      -2.866959     -1.341168      1.454607
  C      -3.162741     -0.006456      1.655971
  C      -4.429352      0.357465      2.131868
  F      -4.666296      1.671332      2.328581
  C      -5.445169     -0.572923      2.345514
  C      -6.855627     -0.206066      2.708538
  O      -7.790982     -0.882115      2.313041
  C      -7.111315      1.067324      3.538688
  O      -7.903514      1.910494      3.146234
  C      -6.290033      1.161750      4.789323
  O      -5.566915      0.268464      5.199137
  Cl     -6.442721      2.705344      5.645375
  C      -5.150396     -1.924038      2.090501
  C      -6.909206     -4.436114      4.073064
  C      -8.091397     -5.207730      4.185725
  C      -9.213631     -4.702888      4.840101
  C      -9.169256     -3.445250      5.429303
  F     -10.239034     -3.009735      6.135643
  C      -8.025281     -2.652186      5.347099
  C      -7.874816     -1.333287      6.051697
  O      -8.510762     -0.329679      5.725500
  C      -6.803601     -1.332546      7.109808
  O      -5.987428     -2.264070      7.249864
  C      -6.787178     -0.151635      8.054334
  O      -7.674310      0.600148      8.320322
  Cl     -5.162013     -0.010063      8.905257
  C      -6.942919     -3.148884      4.632469
  C      -3.467448     -5.383681      6.355961
  C      -2.470958     -5.397139      7.361047
  C      -2.808148     -5.326125      8.707027
  C      -4.149896     -5.245534      9.062623
  F      -4.459102     -5.122460     10.372186
  C      -5.169790     -5.272938      8.103261
  C      -6.601239     -5.233769      8.448767
  O      -7.512679     -5.213742      7.630843
  C      -7.109237     -5.374478      9.887766
  O      -7.096974     -6.437241     10.462428
  C      -7.791698     -4.101162     10.441905
  O      -7.638700     -3.016755      9.966210
  Cl     -8.747961     -4.411653     11.907917
  C      -4.808540     -5.335821      6.746778
  H      -1.873852     -1.629291      1.109953
  H      -2.426934      0.775475      1.465398
  H      -5.962009     -2.649793      2.136854
  H      -8.146513     -6.221521      3.794465
  H     -10.117817     -5.304307      4.938215
  H      -6.086163     -2.501581      4.505633
  H      -1.418702     -5.428028      7.073986
  H      -2.044492     -5.306032      9.484544
  H      -5.606665     -5.342766      6.005328
  N      -3.986467     -2.606795      5.253714
  H      -4.750245     -2.705292      5.953752
  H      -4.106910     -1.655943      4.877819
  H      -3.115555     -2.574373      5.793269
  N      -1.824908     -3.490850      3.582717
  N      -0.755107     -3.143807      3.572205
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.046790376447
  N      -3.616625     -3.705254      1.661411
  C      -2.726524     -4.390104      0.754312
  C      -2.390231     -5.736662      1.408629
  N      -3.387872     -6.051816      2.469526
  C      -4.700511     -6.458917      1.898503
  C      -5.801729     -6.243822      2.918313
  N      -5.709319     -4.903457      3.514019
  Mo     -3.820229     -4.134827      3.599758
  N      -3.081695     -5.359726      5.001919
  C      -2.131100     -6.360321      4.536371
  C      -2.842025     -7.082035      3.395955
  H      -1.876267     -7.071072      5.336417
  H      -1.192123     -5.901262      4.183425
  H      -3.683757     -7.652635      3.807956
  H      -2.182513     -7.775133      2.849817
  H      -6.758178     -6.375965      2.388039
  H      -5.772399     -7.020683      3.707530
  H      -4.886600     -5.826635      1.021899
  H      -4.663793     -7.510943      1.568308
  H      -1.791825     -3.835067      0.557774
  H      -3.231569     -4.522715     -0.218775
  H      -1.411286     -5.682868      1.900059
  H      -2.355415     -6.555084      0.670865
  C      -3.855398     -2.333659      1.699597
  C      -2.866174     -1.341978      1.452856
  C      -3.161495     -0.007156      1.654123
  C      -4.427946      0.357242      2.130047
  F      -4.664390      1.671227      2.326546
  C      -5.444168     -0.572763      2.343615
  C      -6.854505     -0.205482      2.706723
  O      -7.790300     -0.878934      2.307860
  C      -7.109551      1.067034      3.538354
  O      -7.898194      1.913024      3.144820
  C      -6.295100      1.155146      4.794022
  O      -5.573266      0.260284      5.202566
  Cl     -6.436245      2.702257      5.645692
  C      -5.149888     -1.923937      2.088419
  C      -6.909262     -4.435271      4.072458
  C      -8.091613     -5.206590      4.185400
  C      -9.213511     -4.701545      4.840155
  C      -9.168616     -3.443996      5.429467
  F     -10.238112     -3.008218      6.136093
  C      -8.024495     -2.651171      5.347021
  C      -7.873862     -1.332126      6.051469
  O      -8.512230     -0.329400      5.727258
  C      -6.803378     -1.331250      7.110285
  O      -5.987092     -2.262627      7.250721
  C      -6.790689     -0.152651      8.057785
  O      -7.679064      0.598084      8.322619
  Cl     -5.167627     -0.010683      8.912649
  C      -6.942369     -3.148060      4.632104
  C      -3.467764     -5.382191      6.355924
  C      -2.470946     -5.395438      7.360720
  C      -2.807731     -5.324314      8.706792
  C      -4.149381     -5.244031      9.062832
  F      -4.458104     -5.120834     10.372499
  C      -5.169574     -5.271707      8.103799
  C      -6.600992     -5.232935      8.449652
  O      -7.512514     -5.215958      7.631768
  C      -7.108406     -5.376079      9.888650
  O      -7.096006     -6.439871     10.461427
  C      -7.791778     -4.104089     10.444774
  O      -7.641370     -3.019105      9.969575
  Cl     -8.746239     -4.417354     11.911365
  C      -4.808741     -5.334478      6.747155
  H      -1.873077     -1.630499      1.108491
  H      -2.425356      0.774479      1.463610
  H      -5.961706     -2.649450      2.135001
  H      -8.147047     -6.220357      3.794125
  H     -10.117829     -5.302734      4.938458
  H      -6.085194     -2.501131      4.505502
  H      -1.418764     -5.426256      7.073384
  H      -2.043802     -5.303967      9.484038
  H      -5.607110     -5.341558      6.005991
  N      -3.987132     -2.605257      5.251700
  H      -4.751258     -2.703036      5.951533
  H      -4.107073     -1.654611      4.875144
  H      -3.116354     -2.572787      5.791449
  N      -1.824988     -3.490836      3.581805
  N      -0.755034     -3.144267      3.571281
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.046789982427
  N      -3.615936     -3.704760      1.662499
  C      -2.725548     -4.389211      0.755341
  C      -2.389860     -5.736291      1.408930
  N      -3.387810     -6.051889      2.469394
  C      -4.700405     -6.458400      1.897846
  C      -5.801780     -6.243848      2.917596
  N      -5.709349     -4.903772      3.513953
  Mo     -3.820289     -4.135339      3.600570
  N      -3.082316     -5.361066      5.002313
  C      -2.131655     -6.361463      4.536354
  C      -2.842347     -7.082593      3.395458
  H      -1.876952     -7.072708      5.336009
  H      -1.192627     -5.902200      4.183848
  H      -3.684232     -7.653372      3.806897
  H      -2.182675     -7.775485      2.849248
  H      -6.758192     -6.375667      2.387180
  H      -5.772678     -7.021094      3.706447
  H      -4.886227     -5.825378      1.021726
  H      -4.663791     -7.510183      1.566867
  H      -1.790713     -3.834139      0.559582
  H      -3.230239     -4.521131     -0.218026
  H      -1.411009     -5.682961      1.900616
  H      -2.354996     -6.554260      0.670672
  C      -3.855159     -2.333207      1.700581
  C      -2.866066     -1.341182      1.454825
  C      -3.162081     -0.006434      1.655684
  C      -4.429152      0.357538      2.130272
  F      -4.666330      1.671450      2.326380
  C      -5.445174     -0.572878      2.343069
  C      -6.856014     -0.206321      2.704951
  O      -7.790966     -0.882002      2.307937
  C      -7.112473      1.065843      3.536729
  O      -7.901345      1.911348      3.142690
  C      -6.296461      1.155902      4.791277
  O      -5.574603      0.261445      5.200616
  Cl     -6.437844      2.703750      5.641544
  C      -5.150086     -1.923931      2.088297
  C      -6.909488     -4.434828      4.071206
  C      -8.092259     -5.205505      4.184045
  C      -9.214251     -4.699445      4.837849
  C      -9.168978     -3.441564      5.426404
  F     -10.238538     -3.004851      6.132380
  C      -8.024435     -2.649350      5.344026
  C      -7.873263     -1.330098      6.048076
  O      -8.511682     -0.327381      5.723902
  C      -6.803877     -1.329757      7.107944
  O      -5.987743     -2.261271      7.248655
  C      -6.792734     -0.152179      8.056718
  O      -7.681239      0.598929      8.320098
  Cl     -5.171312     -0.011237      8.914806
  C      -6.942215     -3.147167      4.629896
  C      -3.467820     -5.383795      6.356458
  C      -2.470397     -5.398847      7.360660
  C      -2.806208     -5.327719      8.706966
  C      -4.147497     -5.245584      9.063923
  F      -4.455106     -5.122111     10.373821
  C      -5.168330     -5.271329      8.105495
  C      -6.599526     -5.230343      8.452106
  O      -7.511296     -5.215444      7.634477
  C      -7.106274     -5.375918      9.891123
  O      -7.095909     -6.441149     10.461294
  C      -7.787739     -4.104152     10.450161
  O      -7.637658     -3.018607      9.976126
  Cl     -8.740270     -4.418969     11.917657
  C      -4.808463     -5.334179      6.748572
  H      -1.872506     -1.629374      1.111508
  H      -2.426015      0.775427      1.465832
  H      -5.961598     -2.649816      2.134484
  H      -8.147912     -6.219516      3.793438
  H     -10.118920     -5.300112      4.936156
  H      -6.084540     -2.500795      4.503472
  H      -1.418421     -5.431022      7.072739
  H      -2.041704     -5.308679      9.483679
  H      -5.607351     -5.339597      6.007971
  N      -3.987941     -2.606406      5.252746
  H      -4.752299     -2.703942      5.952444
  H      -4.107215     -1.655700      4.876147
  H      -3.117245     -2.574351      5.792655
  N      -1.824954     -3.491727      3.583515
  N      -0.754883     -3.145510      3.573398
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5670604-shq2/orca E -8107.046792557162
  N      -3.615625     -3.704204      1.662937
  C      -2.725884     -4.388727      0.755203
  C      -2.389729     -5.735714      1.408629
  N      -3.387472     -6.051563      2.469216
  C      -4.700152     -6.458051      1.897847
  C      -5.801244     -6.243795      2.917952
  N      -5.708949     -4.903688      3.514224
  Mo     -3.819907     -4.135259      3.600778
  N      -3.081954     -5.361358      5.002358
  C      -2.131181     -6.361521      4.536128
  C      -2.841750     -7.082417      3.394981
  H      -1.876491     -7.072994      5.335578
  H      -1.192164     -5.902105      4.183789
  H      -3.683487     -7.653515      3.806291
  H      -2.181951     -7.775004      2.848540
  H      -6.757837     -6.375915      2.387936
  H      -5.771532     -7.021024      3.706793
  H      -4.886226     -5.824810      1.021932
  H      -4.663527     -7.509752      1.566619
  H      -1.791147     -3.833690      0.558842
  H      -3.231185     -4.520606     -0.217856
  H      -1.410841     -5.682218      1.900219
  H      -2.354832     -6.553622      0.670302
  C      -3.855178     -2.332638      1.700538
  C      -2.865913     -1.340738      1.455030
  C      -3.161975     -0.005905      1.655343
  C      -4.429208      0.358211      2.129319
  F      -4.666400      1.672153      2.325137
  C      -5.445346     -0.572125      2.341995
  C      -6.856059     -0.205548      2.704267
  O      -7.791257     -0.880227      2.306125
  C      -7.112175      1.066603      3.536184
  O      -7.900820      1.912356      3.142232
  C      -6.297301      1.155618      4.791619
  O      -5.575214      0.261189      5.200502
  Cl     -6.439010      2.703127      5.642549
  C      -5.150234     -1.923213      2.087492
  C      -6.909030     -4.435374      4.072238
  C      -8.091048     -5.207087      4.185858
  C      -9.213121     -4.702003      4.840253
  C      -9.168618     -3.444000      5.428604
  F     -10.238175     -3.008108      6.135101
  C      -8.024859     -2.650764      5.345453
  C      -7.874695     -1.331290      6.049281
  O      -8.512954     -0.328763      5.724119
  C      -6.805011     -1.329915      7.108768
  O      -5.988091     -2.260788      7.249445
  C      -6.793196     -0.151224      8.056140
  O      -7.681864      0.599611      8.319826
  Cl     -5.171047     -0.008845      8.912373
  C      -6.942556     -3.147645      4.630763
  C      -3.467866     -5.384706      6.356307
  C      -2.470921     -5.401928      7.360979
  C      -2.807275     -5.331534      8.707192
  C      -4.148604     -5.247911      9.063636
  F      -4.456666     -5.125342     10.373536
  C      -5.169028     -5.271385      8.104722
  C      -6.600351     -5.229094      8.450759
  O      -7.511755     -5.211372      7.632791
  C      -7.107899     -5.374016      9.889569
  O      -7.099367     -6.439303     10.459673
  C      -7.786405     -4.100867     10.448989
  O      -7.634122     -3.015631      9.974931
  Cl     -8.738640     -4.413651     11.917104
  C      -4.808630     -5.333579      6.747923
  H      -1.872153     -1.629080      1.112419
  H      -2.425777      0.775887      1.465705
  H      -5.961695     -2.649138      2.133979
  H      -8.145923     -6.221207      3.795413
  H     -10.117182     -5.303484      4.939121
  H      -6.085561     -2.500512      4.503606
  H      -1.418842     -5.435212      7.073575
  H      -2.043090     -5.314254      9.484264
  H      -5.607234     -5.337387      6.006995
  N      -3.987827     -2.606610      5.252884
  H      -4.753148     -2.702546      5.951852
  H      -4.105018     -1.655828      4.875837
  H      -3.117729     -2.575803      5.793853
  N      -1.824633     -3.491465      3.583924
  N      -0.754630     -3.145016      3.573865
