121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655497-0MDY/orca E -5892.827434682369
  N      -3.363440     -3.225774      1.899195
  C      -3.649581     -4.018722      0.720454
  C      -3.226211     -5.465824      0.934945
  N      -3.713777     -5.933829      2.221647
  C      -5.122773     -6.297195      2.159370
  C      -5.751694     -6.072371      3.531705
  N      -5.438010     -4.742306      4.007665
  Mo     -3.527277     -4.282073      3.624135
  N      -2.265727     -5.590302      4.555478
  C      -1.719286     -6.410156      3.506808
  C      -2.879275     -7.027996      2.708442
  H      -1.055012     -7.208046      3.867146
  H      -1.114765     -5.789248      2.828145
  H      -3.469416     -7.643542      3.388454
  H      -2.525537     -7.661104      1.879394
  H      -6.829274     -6.256464      3.438141
  H      -5.366085     -6.831583      4.236386
  H      -5.615559     -5.624560      1.454019
  H      -5.258282     -7.334924      1.814804
  H      -3.117015     -3.663908     -0.173057
  H      -4.727443     -3.980748      0.470645
  H      -2.134640     -5.492113      0.956717
  H      -3.575789     -6.112139      0.112413
  C      -3.823443     -1.195686      0.533771
  C      -2.892292     -1.898323      1.551414
  C      -2.861420     -0.995813      2.786880
  C      -1.449994     -1.940490      0.957220
  C      -0.461349     -2.659796      1.873272
  C       0.787748     -3.182231      1.154164
  C       0.519660     -4.402796      0.275433
  C       1.737548     -4.712047     -0.604009
  C       3.049423     -4.376577      0.117043
  C       2.886540     -4.558245      1.622172
  C       1.871113     -3.552450      2.181101
  C      -6.111361     -2.743044      5.235648
  C      -6.571836     -4.053301      4.589616
  C      -7.256123     -4.888247      5.698501
  C      -7.647482     -3.702636      3.517382
  C      -7.101925     -2.778745      2.431853
  C      -7.954789     -2.688401      1.158111
  C      -9.408398     -2.317609      1.456457
  C     -10.146260     -1.938558      0.166374
  C      -9.654792     -2.767654     -1.027989
  C      -9.161690     -4.131935     -0.558427
  C      -7.913625     -3.975558      0.318446
  C      -3.103485     -5.376946      6.834777
  C      -2.167555     -6.146585      5.887857
  C      -2.627532     -7.625837      5.971910
  C      -0.705737     -6.089407      6.427896
  C      -0.077237     -4.701012      6.324879
  C       1.448090     -4.691262      6.472635
  C       1.897224     -5.211447      7.840084
  C       3.417613     -5.169502      7.973529
  C       3.940341     -3.751587      7.765889
  C       3.504309     -3.228150      6.401217
  C       1.984494     -3.270548      6.274553
  H      -4.843653     -1.211893      0.910570
  H      -3.809191     -1.673767     -0.442362
  H      -3.516264     -0.160414      0.400316
  H      -2.586575      0.017003      2.498792
  H      -2.127049     -1.366632      3.491884
  H      -3.850788     -0.975329      3.238420
  H      -1.480938     -2.443810     -0.010499
  H      -1.115409     -0.917149      0.772670
  H      -0.991749     -3.489094      2.365170
  H      -0.130187     -1.969865      2.653053
  H       1.163555     -2.378043      0.510745
  H      -0.353394     -4.242650     -0.359084
  H       0.302780     -5.255782      0.923291
  H       1.722523     -5.770224     -0.875483
  H       1.678987     -4.137529     -1.531270
  H       3.334705     -3.341803     -0.083531
  H       3.852707     -5.015296     -0.256161
  H       2.552775     -5.579397      1.819091
  H       3.849482     -4.428417      2.120378
  H       1.391282     -3.983294      3.063046
  H       2.387357     -2.643412      2.497766
  H      -5.634926     -2.945566      6.191147
  H      -5.407486     -2.255391      4.567333
  H      -6.964238     -2.091787      5.412217
  H      -7.959622     -4.267508      6.249262
  H      -6.506506     -5.264683      6.391770
  H      -7.803189     -5.736398      5.293561
  H      -8.495743     -3.235006      4.021798
  H      -8.012925     -4.625807      3.064789
  H      -7.010561     -1.770228      2.840895
  H      -6.092733     -3.122713      2.176377
  H      -7.530922     -1.876658      0.554047
  H      -9.443281     -1.481124      2.157220
  H      -9.902879     -3.165618      1.931989
  H      -9.996710     -0.877882     -0.046970
  H     -11.217987     -2.093780      0.309771
  H     -10.460134     -2.886465     -1.755885
  H      -8.833076     -2.252768     -1.530578
  H      -9.959220     -4.621677      0.004293
  H      -8.931308     -4.766361     -1.417488
  H      -7.023408     -3.953807     -0.315872
  H      -7.827559     -4.846686      0.970188
  H      -3.377135     -5.999191      7.684791
  H      -2.626642     -4.483125      7.223871
  H      -4.001810     -5.114466      6.273891
  H      -2.055441     -8.282115      5.320741
  H      -2.505683     -7.988545      6.991249
  H      -3.680951     -7.698224      5.707006
  H      -0.709104     -6.428973      7.465152
  H      -0.096261     -6.790635      5.851517
  H      -0.497847     -4.046697      7.092426
  H      -0.340512     -4.292967      5.341354
  H       1.879229     -5.336606      5.697706
  H       1.447371     -4.595846      8.623519
  H       1.552446     -6.237350      7.980449
  H       3.711982     -5.535545      8.960281
  H       3.863714     -5.831010      7.226192
  H       5.030285     -3.740072      7.840859
  H       3.544102     -3.100292      8.548989
  H       3.859542     -2.204239      6.262232
  H       3.951272     -3.846197      5.618906
  H       1.686214     -2.898133      5.292285
  H       1.543778     -2.614113      7.029686
  N      -3.304350     -2.667054      4.994871
  H      -3.197701     -1.894423      5.650637
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655497-0MDY/orca E -5892.864463200091
  N      -3.338565     -3.184960      1.919092
  C      -3.630038     -3.975725      0.712623
  C      -3.217374     -5.427286      0.916256
  N      -3.719201     -5.904446      2.219233
  C      -5.150741     -6.267684      2.148856
  C      -5.778386     -6.049373      3.525007
  N      -5.449762     -4.703644      4.023298
  Mo     -3.526594     -4.232757      3.658586
  N      -2.275316     -5.566646      4.571030
  C      -1.719258     -6.402951      3.514696
  C      -2.878958     -7.019328      2.709674
  H      -1.064155     -7.208701      3.875732
  H      -1.103911     -5.784634      2.839649
  H      -3.476414     -7.636462      3.387098
  H      -2.525566     -7.651846      1.879190
  H      -6.858467     -6.222506      3.430286
  H      -5.400688     -6.817275      4.225601
  H      -5.638916     -5.586323      1.443533
  H      -5.289919     -7.302198      1.795948
  H      -3.088356     -3.616789     -0.173850
  H      -4.706063     -3.920799      0.457215
  H      -2.122518     -5.461463      0.942647
  H      -3.566838     -6.069058      0.090064
  C      -3.774344     -1.164158      0.522081
  C      -2.842761     -1.848113      1.552177
  C      -2.792566     -0.901445      2.758205
  C      -1.399289     -1.930344      0.956327
  C      -0.395735     -2.636966      1.872522
  C       0.838880     -3.186952      1.146542
  C       0.546650     -4.425806      0.296679
  C       1.752313     -4.767758     -0.595691
  C       3.082948     -4.427943      0.099553
  C       2.942128     -4.573423      1.614445
  C       1.939306     -3.544162      2.166058
  C      -6.248400     -2.717609      5.299686
  C      -6.625449     -4.037717      4.610453
  C      -7.287695     -4.926505      5.690077
  C      -7.689635     -3.707821      3.517371
  C      -7.176859     -2.739796      2.448793
  C      -8.022652     -2.674480      1.166896
  C      -9.498874     -2.378248      1.451839
  C     -10.242246     -2.021359      0.153314
  C      -9.696008     -2.813801     -1.048882
  C      -9.138473     -4.160483     -0.589002
  C      -7.907622     -3.950784      0.308661
  C      -3.098669     -5.372984      6.890994
  C      -2.178316     -6.138068      5.914623
  C      -2.647462     -7.615016      5.977168
  C      -0.709529     -6.087561      6.434104
  C      -0.072909     -4.697863      6.342870
  C       1.455362     -4.696304      6.473123
  C       1.923869     -5.242370      7.827861
  C       3.449932     -5.208129      7.942980
  C       3.978434     -3.786614      7.747969
  C       3.523789     -3.236945      6.395593
  C       1.998482     -3.272898      6.288290
  H      -4.799332     -1.156649      0.904169
  H      -3.770770     -1.669592     -0.446925
  H      -3.452801     -0.132594      0.361622
  H      -2.502639      0.099093      2.425756
  H      -2.058652     -1.250491      3.483335
  H      -3.781095     -0.844629      3.218985
  H      -1.445351     -2.458267     -0.003981
  H      -1.058177     -0.910792      0.744479
  H      -0.918253     -3.456054      2.392686
  H      -0.046649     -1.930877      2.636477
  H       1.212529     -2.397584      0.476840
  H      -0.339646     -4.272001     -0.330305
  H       0.330218     -5.266066      0.970749
  H       1.723794     -5.835721     -0.844814
  H       1.683563     -4.212322     -1.538945
  H       3.375950     -3.396157     -0.130736
  H       3.878334     -5.083281     -0.273493
  H       2.602062     -5.591802      1.841650
  H       3.916768     -4.441278      2.098328
  H       1.466751     -3.951830      3.069130
  H       2.468698     -2.628374      2.456624
  H      -5.781794     -2.916679      6.267595
  H      -5.556882     -2.161168      4.669637
  H      -7.146616     -2.118505      5.469881
  H      -8.028456     -4.343678      6.242573
  H      -6.530742     -5.286933      6.393187
  H      -7.794686     -5.793459      5.257473
  H      -8.567023     -3.286291      4.019843
  H      -8.009485     -4.642920      3.042011
  H      -7.135977     -1.729889      2.875151
  H      -6.147541     -3.028776      2.194361
  H      -7.631836     -1.832184      0.575721
  H      -9.584189     -1.550275      2.166177
  H      -9.958631     -3.259390      1.914800
  H     -10.143875     -0.947526     -0.046509
  H     -11.310888     -2.231281      0.282555
  H     -10.488443     -2.963320     -1.791097
  H      -8.892340     -2.249684     -1.538992
  H      -9.919628     -4.700140     -0.039215
  H      -8.866397     -4.775570     -1.455164
  H      -7.008000     -3.876916     -0.317055
  H      -7.783736     -4.829088      0.954421
  H      -3.359724     -6.010546      7.739703
  H      -2.611591     -4.480316      7.286078
  H      -4.013566     -5.091985      6.362328
  H      -2.082306     -8.269882      5.308306
  H      -2.516431     -7.991364      6.994738
  H      -3.709733     -7.680720      5.720334
  H      -0.704332     -6.443531      7.469983
  H      -0.107117     -6.788664      5.839911
  H      -0.483994     -4.048850      7.126759
  H      -0.344668     -4.269850      5.367037
  H       1.874777     -5.334504      5.678859
  H       1.484129     -4.634139      8.630699
  H       1.573952     -6.273440      7.958888
  H       3.757677     -5.593240      8.923277
  H       3.885166     -5.863738      7.176521
  H       5.073748     -3.780154      7.809310
  H       3.594766     -3.142534      8.550666
  H       3.883373     -2.208383      6.266255
  H       3.959407     -3.846483      5.592404
  H       1.685701     -2.881084      5.312521
  H       1.567437     -2.623753      7.063121
  N      -3.295054     -2.706818      4.984151
  H      -3.177400     -1.939679      5.652006
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655497-0MDY/orca E -5892.900087365260
  N      -3.339063     -3.198541      1.924065
  C      -3.628852     -3.980872      0.701957
  C      -3.213251     -5.426548      0.894594
  N      -3.719117     -5.913063      2.203052
  C      -5.159138     -6.279419      2.134436
  C      -5.776159     -6.068415      3.512287
  N      -5.444077     -4.716354      4.019935
  Mo     -3.533028     -4.235468      3.658945
  N      -2.284494     -5.562847      4.549685
  C      -1.717457     -6.406154      3.493417
  C      -2.869052     -7.031281      2.693470
  H      -1.061329     -7.209964      3.856656
  H      -1.101466     -5.785975      2.819072
  H      -3.466170     -7.652687      3.371297
  H      -2.513802     -7.661792      1.862072
  H      -6.857063     -6.237467      3.423779
  H      -5.396659     -6.837632      4.210042
  H      -5.649295     -5.594446      1.430088
  H      -5.296995     -7.312315      1.777189
  H      -3.083833     -3.611947     -0.177595
  H      -4.703521     -3.918307      0.445297
  H      -2.115733     -5.460242      0.924874
  H      -3.558915     -6.067160      0.066418
  C      -3.757041     -1.152296      0.552391
  C      -2.831191     -1.846964      1.579863
  C      -2.784231     -0.911466      2.797424
  C      -1.383555     -1.938596      0.996179
  C      -0.379439     -2.661446      1.902936
  C       0.852388     -3.209825      1.169547
  C       0.551982     -4.436557      0.301041
  C       1.758715     -4.776554     -0.597497
  C       3.095890     -4.454434      0.103468
  C       2.954683     -4.617945      1.619494
  C       1.954450     -3.587729      2.184713
  C      -6.248237     -2.724661      5.320342
  C      -6.624543     -4.042095      4.621131
  C      -7.276753     -4.941203      5.696909
  C      -7.683501     -3.706285      3.525590
  C      -7.177232     -2.728959      2.457870
  C      -8.026985     -2.662385      1.177446
  C      -9.507459     -2.375030      1.461975
  C     -10.253789     -2.018768      0.160524
  C      -9.700810     -2.805968     -1.047802
  C      -9.132797     -4.153296     -0.592694
  C      -7.902693     -3.936811      0.310701
  C      -3.114174     -5.351600      6.880777
  C      -2.193698     -6.126775      5.907688
  C      -2.663639     -7.601491      5.970421
  C      -0.725302     -6.065805      6.422529
  C      -0.087844     -4.673664      6.325972
  C       1.441108     -4.669167      6.456784
  C       1.915555     -5.214387      7.813046
  C       3.444863     -5.176861      7.927307
  C       3.972835     -3.752709      7.726813
  C       3.512993     -3.203174      6.372682
  C       1.984535     -3.243613      6.267294
  H      -4.789841     -1.142731      0.928167
  H      -3.750909     -1.648536     -0.426328
  H      -3.427659     -0.117413      0.405624
  H      -2.484888      0.091959      2.469554
  H      -2.056768     -1.264289      3.535281
  H      -3.776684     -0.847847      3.259087
  H      -1.428946     -2.457152      0.025744
  H      -1.038449     -0.914621      0.797135
  H      -0.900667     -3.489610      2.414334
  H      -0.026776     -1.966170      2.680684
  H       1.231783     -2.411584      0.507774
  H      -0.337566     -4.268985     -0.325428
  H       0.328259     -5.287204      0.967537
  H       1.723240     -5.844243     -0.862127
  H       1.692448     -4.207471     -1.536878
  H       3.397169     -3.418158     -0.115276
  H       3.889801     -5.110730     -0.280270
  H       2.607609     -5.640980      1.835382
  H       3.932391     -4.498834      2.108086
  H       1.476834     -4.004760      3.085842
  H       2.489913     -2.675575      2.489364
  H      -5.776506     -2.927246      6.290700
  H      -5.557623     -2.146744      4.701427
  H      -7.154487     -2.131766      5.495319
  H      -8.018727     -4.359765      6.256987
  H      -6.513475     -5.304783      6.398806
  H      -7.786562     -5.811271      5.262306
  H      -8.562960     -3.289581      4.034647
  H      -8.003929     -4.643134      3.044345
  H      -7.138122     -1.717674      2.891376
  H      -6.144653     -3.009545      2.194979
  H      -7.640256     -1.812878      0.588239
  H      -9.599539     -1.548229      2.183060
  H      -9.964386     -3.263835      1.923997
  H     -10.162691     -0.939939     -0.035495
  H     -11.324779     -2.235792      0.288146
  H     -10.493204     -2.957245     -1.794356
  H      -8.898106     -2.232088     -1.537554
  H      -9.912805     -4.704203     -0.044098
  H      -8.855229     -4.765861     -1.463028
  H      -6.998863     -3.853430     -0.315107
  H      -7.771616     -4.820511      0.955471
  H      -3.372145     -5.987306      7.736574
  H      -2.627612     -4.450033      7.269303
  H      -4.037648     -5.067754      6.363099
  H      -2.095410     -8.263164      5.303003
  H      -2.532235     -7.971683      6.993829
  H      -3.730236     -7.671825      5.711806
  H      -0.721465     -6.419391      7.462759
  H      -0.119701     -6.773114      5.830740
  H      -0.502171     -4.019344      7.109382
  H      -0.358684     -4.244524      5.347781
  H       1.861595     -5.310990      5.660068
  H       1.473247     -4.602849      8.618546
  H       1.565243     -6.249304      7.948372
  H       3.756141     -5.561867      8.910433
  H       3.881738     -5.836566      7.159076
  H       5.071721     -3.743683      7.787456
  H       3.588723     -3.104985      8.532477
  H       3.872147     -2.171060      6.239692
  H       3.949810     -3.814666      5.565169
  H       1.666993     -2.851324      5.288789
  H       1.550414     -2.591836      7.044713
  N      -3.318180     -2.818292      4.899563
  H      -3.197724     -2.054451      5.574006
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655497-0MDY/orca E -5892.921542618893
  N      -3.338603     -3.207693      1.934577
  C      -3.624974     -3.978216      0.700999
  C      -3.209257     -5.421486      0.880566
  N      -3.718486     -5.915634      2.187330
  C      -5.160701     -6.281975      2.119025
  C      -5.770778     -6.077138      3.497838
  N      -5.437661     -4.724711      4.015067
  Mo     -3.541498     -4.229376      3.664596
  N      -2.295439     -5.554303      4.527425
  C      -1.718883     -6.403383      3.474648
  C      -2.863056     -7.034408      2.676073
  H      -1.063218     -7.205413      3.842870
  H      -1.100995     -5.782710      2.803031
  H      -3.461067     -7.658832      3.351261
  H      -2.506045     -7.662154      1.843247
  H      -6.853006     -6.239821      3.414612
  H      -5.391693     -6.847474      4.193453
  H      -5.649796     -5.593866      1.416064
  H      -5.297204     -7.313269      1.756872
  H      -3.074820     -3.596415     -0.169784
  H      -4.697869     -3.905836      0.442603
  H      -2.111393     -5.457227      0.916384
  H      -3.551341     -6.059583      0.049145
  C      -3.737033     -1.145910      0.584222
  C      -2.819433     -1.847613      1.611212
  C      -2.774856     -0.922166      2.835408
  C      -1.371486     -1.949737      1.037279
  C      -0.371765     -2.685626      1.937700
  C       0.856878     -3.235416      1.200292
  C       0.549276     -4.449866      0.316078
  C       1.756511     -4.790580     -0.583482
  C       3.096334     -4.486900      0.123923
  C       2.951324     -4.664276      1.638732
  C       1.955934     -3.632470      2.212673
  C      -6.241873     -2.734344      5.334589
  C      -6.618442     -4.046036      4.626929
  C      -7.262564     -4.955561      5.695675
  C      -7.673095     -3.707826      3.531670
  C      -7.173408     -2.722626      2.467547
  C      -8.025576     -2.654922      1.188941
  C      -9.508605     -2.376660      1.471572
  C     -10.255872     -2.021435      0.168975
  C      -9.696483     -2.801629     -1.042877
  C      -9.118820     -4.147373     -0.593004
  C      -7.891873     -3.925269      0.315126
  C      -3.122759     -5.331022      6.867682
  C      -2.206984     -6.111808      5.895945
  C      -2.675628     -7.583552      5.955759
  C      -0.738545     -6.043046      6.403631
  C      -0.103273     -4.649944      6.305087
  C       1.425423     -4.640910      6.432918
  C       1.908780     -5.188910      7.785698
  C       3.439081     -5.146386      7.895301
  C       3.963765     -3.720420      7.693385
  C       3.495389     -3.167549      6.342683
  C       1.966084     -3.213699      6.242650
  H      -4.773709     -1.132555      0.952503
  H      -3.727827     -1.635433     -0.398948
  H      -3.401429     -0.110587      0.446104
  H      -2.466492      0.080554      2.511046
  H      -2.054937     -1.277135      3.581971
  H      -3.768594     -0.849945      3.296680
  H      -1.416597     -2.459470      0.060844
  H      -1.021184     -0.924580      0.847288
  H      -0.893692     -3.518973      2.441483
  H      -0.016749     -2.001378      2.725838
  H       1.243717     -2.432320      0.546896
  H      -0.339007     -4.269601     -0.310392
  H       0.316325     -5.306629      0.973796
  H       1.713303     -5.855657     -0.860652
  H       1.695991     -4.211342     -1.518006
  H       3.407017     -3.450087     -0.084419
  H       3.886818     -5.144524     -0.266646
  H       2.596294     -5.687943      1.844247
  H       3.928781     -4.558774      2.132586
  H       1.472329     -4.055163      3.109353
  H       2.496576     -2.726541      2.529892
  H      -5.764952     -2.940058      6.303537
  H      -5.555958     -2.137932      4.725286
  H      -7.152785     -2.148873      5.515823
  H      -8.005475     -4.379209      6.262262
  H      -6.496496     -5.321746      6.394727
  H      -7.772619     -5.825286      5.258135
  H      -8.554262     -3.297565      4.045329
  H      -7.992959     -4.644145      3.046576
  H      -7.136675     -1.712547      2.907094
  H      -6.139209     -2.994252      2.198209
  H      -7.643193     -1.800054      0.603070
  H      -9.607858     -1.553367      2.197255
  H      -9.961673     -3.270333      1.931078
  H     -10.172263     -0.940363     -0.022865
  H     -11.326650     -2.245008      0.294117
  H     -10.486829     -2.954041     -1.792433
  H      -8.896899     -2.219510     -1.530501
  H      -9.895836     -4.707894     -0.047636
  H      -8.835922     -4.755981     -1.465304
  H      -6.985943     -3.832811     -0.308227
  H      -7.754576     -4.811729      0.956682
  H      -3.373479     -5.964772      7.728346
  H      -2.636909     -4.424006      7.248302
  H      -4.054343     -5.045970      6.363902
  H      -2.106570     -8.246344      5.288434
  H      -2.541960     -7.951577      6.980929
  H      -3.743323     -7.658348      5.698348
  H      -0.732165     -6.396544      7.445142
  H      -0.132344     -6.752521      5.812883
  H      -0.518875     -3.995001      7.089215
  H      -0.376120     -4.217759      5.328208
  H       1.844968     -5.281258      5.632632
  H       1.466305     -4.579598      8.594779
  H       1.560629     -6.225482      7.922064
  H       3.755973     -5.533542      8.876631
  H       3.875304     -5.805107      7.124088
  H       5.063609     -3.707802      7.750510
  H       3.581784     -3.074148      8.502974
  H       3.851714     -2.133673      6.209132
  H       3.930829     -3.775696      5.530098
  H       1.641827     -2.818791      5.266287
  H       1.531206     -2.564281      7.023617
  N      -3.347527     -2.923353      4.819095
  H      -3.224108     -2.169111      5.500864
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655497-0MDY/orca E -5892.928223318587
  N      -3.328027     -3.229907      1.973698
  C      -3.606085     -3.978237      0.728580
  C      -3.197078     -5.423535      0.886964
  N      -3.722931     -5.931709      2.177530
  C      -5.162898     -6.286103      2.090091
  C      -5.783742     -6.094671      3.462066
  N      -5.456152     -4.752236      4.000610
  Mo     -3.568183     -4.240302      3.692827
  N      -2.332883     -5.576785      4.525734
  C      -1.746105     -6.430233      3.481220
  C      -2.877853     -7.055299      2.669148
  H      -1.098165     -7.231549      3.863811
  H      -1.115651     -5.813227      2.819233
  H      -3.486958     -7.683297      3.330915
  H      -2.514632     -7.675423      1.833021
  H      -6.867010     -6.242644      3.369360
  H      -5.419035     -6.872686      4.155787
  H      -5.638544     -5.589022      1.386773
  H      -5.296895     -7.313365      1.715076
  H      -3.042306     -3.576117     -0.123873
  H      -4.675183     -3.890621      0.461823
  H      -2.100256     -5.468979      0.935998
  H      -3.534172     -6.050624      0.044971
  C      -3.695693     -1.143320      0.666696
  C      -2.792392     -1.864992      1.690236
  C      -2.751894     -0.972280      2.936497
  C      -1.344632     -1.979798      1.125163
  C      -0.356778     -2.743889      2.012988
  C       0.872671     -3.286830      1.272114
  C       0.560987     -4.461665      0.337390
  C       1.777015     -4.791788     -0.554131
  C       3.111876     -4.535923      0.181120
  C       2.944478     -4.759081      1.687036
  C       1.954276     -3.734562      2.282161
  C      -6.248016     -2.778293      5.347419
  C      -6.633891     -4.073914      4.619993
  C      -7.277895     -5.005378      5.667629
  C      -7.677289     -3.725423      3.520550
  C      -7.179531     -2.720011      2.475698
  C      -8.025901     -2.636040      1.194567
  C      -9.512701     -2.369042      1.465598
  C     -10.250789     -2.000918      0.161224
  C      -9.676270     -2.756619     -1.059234
  C      -9.088203     -4.103908     -0.629764
  C      -7.874365     -3.888115      0.297038
  C      -3.125198     -5.294910      6.873214
  C      -2.227202     -6.100934      5.909909
  C      -2.686542     -7.571217      5.995727
  C      -0.749591     -6.009762      6.382563
  C      -0.130485     -4.612476      6.260342
  C       1.399356     -4.582741      6.358715
  C       1.923037     -5.127868      7.697116
  C       3.454359     -5.064983      7.773616
  C       3.961037     -3.635248      7.554221
  C       3.451300     -3.084538      6.217820
  C       1.921384     -3.151305      6.151877
  H      -4.735606     -1.124393      1.024982
  H      -3.681700     -1.616155     -0.324085
  H      -3.350556     -0.108517      0.546209
  H      -2.428191      0.032909      2.636860
  H      -2.044244     -1.346638      3.686166
  H      -3.748319     -0.894014      3.392705
  H      -1.389012     -2.463464      0.135747
  H      -0.982708     -0.954357      0.956902
  H      -0.884181     -3.589146      2.491053
  H      -0.004711     -2.088556      2.826922
  H       1.279766     -2.467168      0.652072
  H      -0.315383     -4.247154     -0.294690
  H       0.302234     -5.337172      0.959933
  H       1.720420     -5.845185     -0.870489
  H       1.739368     -4.181438     -1.469821
  H       3.443347     -3.498595      0.010481
  H       3.898005     -5.190504     -0.222930
  H       2.573002     -5.783897      1.854603
  H       3.915100     -4.687341      2.199884
  H       1.452651     -4.180572      3.157511
  H       2.499927     -2.847669      2.641743
  H      -5.754796     -2.998698      6.305317
  H      -5.577194     -2.156903      4.744629
  H      -7.159534     -2.202577      5.553651
  H      -8.025649     -4.441911      6.241504
  H      -6.514960     -5.379949      6.365397
  H      -7.785096     -5.868470      5.214797
  H      -8.564296     -3.329267      4.036229
  H      -7.995490     -4.654930      3.022001
  H      -7.147004     -1.717196      2.932343
  H      -6.142226     -2.977480      2.203431
  H      -7.643516     -1.769241      0.626296
  H      -9.626140     -1.559478      2.204476
  H      -9.964963     -3.271222      1.909279
  H     -10.176013     -0.916165     -0.012459
  H     -11.321263     -2.232528      0.273257
  H     -10.457969     -2.900272     -1.819430
  H      -8.879345     -2.158579     -1.531785
  H      -9.864633     -4.683332     -0.103491
  H      -8.791961     -4.696293     -1.508648
  H      -6.960895     -3.777677     -0.312122
  H      -7.735071     -4.785651      0.922267
  H      -3.340455     -5.898328      7.764656
  H      -2.644930     -4.364731      7.202317
  H      -4.078674     -5.040307      6.393879
  H      -2.122683     -8.241378      5.332088
  H      -2.534217     -7.922020      7.024789
  H      -3.757401     -7.659065      5.757407
  H      -0.718293     -6.353962      7.427185
  H      -0.147994     -6.723452      5.792373
  H      -0.539348     -3.954086      7.045668
  H      -0.427310     -4.185258      5.288318
  H       1.808180     -5.219131      5.549365
  H       1.490344     -4.524951      8.516542
  H       1.588526     -6.167326      7.844113
  H       3.799298     -5.449158      8.746464
  H       3.880647     -5.721597      6.994883
  H       5.061571     -3.609753      7.585761
  H       3.595171     -2.991590      8.373487
  H       3.792845     -2.047172      6.074145
  H       3.874440     -3.685010      5.392979
  H       1.566466     -2.758363      5.185296
  H       1.495324     -2.506137      6.941556
  N      -3.398059     -2.981388      4.831891
  H      -3.277466     -2.242531      5.529661
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655497-0MDY/orca E -5892.933229654865
  N      -3.316366     -3.247434      2.016421
  C      -3.590592     -3.970180      0.761754
  C      -3.192009     -5.418604      0.895525
  N      -3.733913     -5.942889      2.166541
  C      -5.170596     -6.281923      2.062265
  C      -5.801613     -6.107420      3.427949
  N      -5.480607     -4.777804      3.987502
  Mo     -3.598618     -4.251273      3.722281
  N      -2.372945     -5.604998      4.517560
  C      -1.780054     -6.457995      3.479767
  C      -2.902581     -7.072314      2.656563
  H      -1.141056     -7.259234      3.876357
  H      -1.136348     -5.845126      2.827436
  H      -3.522306     -7.704413      3.304821
  H      -2.535757     -7.683388      1.815134
  H      -6.885703     -6.241274      3.325672
  H      -5.450755     -6.895164      4.117360
  H      -5.634183     -5.574361      1.361735
  H      -5.304221     -7.304173      1.672395
  H      -3.014068     -3.548366     -0.072286
  H      -4.656163     -3.865705      0.488432
  H      -2.096608     -5.476305      0.954779
  H      -3.527017     -6.030394      0.041131
  C      -3.647939     -1.139069      0.746111
  C      -2.760805     -1.880488      1.767982
  C      -2.717893     -1.010368      3.026276
  C      -1.313535     -2.014107      1.211493
  C      -0.344664     -2.803471      2.095495
  C       0.889688     -3.348008      1.364562
  C       0.580469     -4.488924      0.388256
  C       1.810696     -4.818048     -0.482668
  C       3.133537     -4.605956      0.285903
  C       2.932204     -4.861749      1.781460
  C       1.944352     -3.839648      2.382345
  C      -6.269157     -2.823787      5.362947
  C      -6.656716     -4.103195      4.615538
  C      -7.301740     -5.056150      5.641804
  C      -7.688882     -3.743326      3.512269
  C      -7.190093     -2.716776      2.490844
  C      -8.025761     -2.615640      1.204733
  C      -9.516872     -2.361487      1.459199
  C     -10.241100     -1.979799      0.151543
  C      -9.646164     -2.708414     -1.074933
  C      -9.048125     -4.056297     -0.664848
  C      -7.851668     -3.847795      0.284673
  C      -3.122232     -5.287293      6.875502
  C      -2.239709     -6.101394      5.911813
  C      -2.681522     -7.572905      6.014717
  C      -0.751693     -5.983060      6.343223
  C      -0.159937     -4.576919      6.205616
  C       1.369933     -4.516625      6.262422
  C       1.948072     -5.065238      7.575578
  C       3.478541     -4.971186      7.605549
  C       3.953755     -3.532828      7.376574
  C       3.387288     -2.978176      6.065525
  C       1.858984     -3.076015      6.047332
  H      -4.689801     -1.108876      1.096429
  H      -3.631815     -1.599806     -0.249472
  H      -3.290045     -0.106980      0.637589
  H      -2.375235     -0.007248      2.741535
  H      -2.022202     -1.400972      3.778408
  H      -3.715000     -0.917569      3.477601
  H      -1.356420     -2.475873      0.212402
  H      -0.935747     -0.991326      1.059644
  H      -0.883471     -3.654652      2.549704
  H       0.000281     -2.173347      2.931820
  H       1.323476     -2.518917      0.775767
  H      -0.277539     -4.244497     -0.256934
  H       0.289580     -5.376105      0.979471
  H       1.742287     -5.860767     -0.829720
  H       1.803676     -4.185324     -1.383601
  H       3.487295     -3.571387      0.147020
  H       3.917620     -5.261142     -0.120483
  H       2.542896     -5.884640      1.916875
  H       3.891344     -4.821040      2.318244
  H       1.419020     -4.300538      3.235778
  H       2.492440     -2.971306      2.780835
  H      -5.758775     -3.057049      6.308354
  H      -5.618743     -2.175094      4.766376
  H      -7.184191     -2.263916      5.595453
  H      -8.055951     -4.507084      6.221566
  H      -6.542643     -5.437690      6.339268
  H      -7.804123     -5.912608      5.173021
  H      -8.583330     -3.362248      4.027593
  H      -8.004203     -4.664773      2.998495
  H      -7.163514     -1.722327      2.965409
  H      -6.148776     -2.959965      2.219689
  H      -7.642099     -1.736726      0.656324
  H      -9.647907     -1.566845      2.210785
  H      -9.968912     -3.272473      1.884704
  H     -10.175957     -0.891712     -0.002820
  H     -11.311053     -2.220317      0.246285
  H     -10.416042     -2.842881     -1.848425
  H      -8.851224     -2.093482     -1.528400
  H      -9.825141     -4.655197     -0.161928
  H      -8.734665     -4.631089     -1.549070
  H      -6.928653     -3.718610     -0.305562
  H      -7.712083     -4.756244      0.893345
  H      -3.288618     -5.866724      7.792976
  H      -2.657740     -4.333806      7.154801
  H      -4.100915     -5.072150      6.428567
  H      -2.121303     -8.241342      5.347651
  H      -2.506387     -7.914864      7.043481
  H      -3.754983     -7.675780      5.797467
  H      -0.686146     -6.326367      7.386979
  H      -0.153435     -6.691665      5.744546
  H      -0.560489     -3.924321      7.000112
  H      -0.490431     -4.148591      5.245165
  H       1.765600     -5.138951      5.435406
  H       1.528612     -4.479211      8.414041
  H       1.636526     -6.110732      7.726556
  H       3.862789     -5.357040      8.562440
  H       3.892448     -5.616306      6.810661
  H       5.053687     -3.486663      7.372547
  H       3.607792     -2.900893      8.213408
  H       3.704832     -1.934127      5.918013
  H       3.793964     -3.560796      5.219803
  H       1.461835     -2.680561      5.098354
  H       1.444784     -2.444666      6.854497
  N      -3.441275     -3.003331      4.886352
  H      -3.320089     -2.283470      5.602856
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655497-0MDY/orca E -5892.936803747557
  N      -3.304071     -3.280314      2.049178
  C      -3.583807     -3.995200      0.796886
  C      -3.198568     -5.446120      0.926472
  N      -3.754129     -5.966850      2.186784
  C      -5.189410     -6.287146      2.076834
  C      -5.827272     -6.106866      3.435584
  N      -5.507608     -4.781195      3.991586
  Mo     -3.629763     -4.248931      3.758487
  N      -2.420493     -5.615444      4.530533
  C      -1.823122     -6.485677      3.515199
  C      -2.940670     -7.096816      2.691283
  H      -1.198473     -7.281589      3.942389
  H      -1.160763     -5.892199      2.863860
  H      -3.572653     -7.719976      3.337040
  H      -2.573434     -7.714989      1.854866
  H      -6.912513     -6.227661      3.327835
  H      -5.490085     -6.894634      4.132011
  H      -5.642302     -5.579048      1.370374
  H      -5.329421     -7.309939      1.688455
  H      -2.999940     -3.568565     -0.029385
  H      -4.647347     -3.877760      0.521245
  H      -2.104686     -5.517189      0.990543
  H      -3.536343     -6.052640      0.068779
  C      -3.645703     -1.172033      0.788273
  C      -2.744367     -1.907621      1.801241
  C      -2.687564     -1.033389      3.051285
  C      -1.307735     -2.039093      1.217793
  C      -0.299302     -2.799441      2.077260
  C       0.925575     -3.312750      1.308167
  C       0.618177     -4.462096      0.341535
  C       1.829054     -4.763081     -0.564120
  C       3.168915     -4.513060      0.159444
  C       3.023831     -4.764301      1.660938
  C       2.027018     -3.769883      2.289071
  C      -6.301385     -2.820227      5.360759
  C      -6.684607     -4.098160      4.618268
  C      -7.331817     -5.049761      5.643841
  C      -7.707721     -3.743631      3.506666
  C      -7.205238     -2.718756      2.488009
  C      -8.032954     -2.622784      1.197311
  C      -9.525569     -2.368557      1.435881
  C     -10.238323     -1.996518      0.120210
  C      -9.631270     -2.727433     -1.097694
  C      -9.031026     -4.070447     -0.679144
  C      -7.847170     -3.856404      0.282957
  C      -3.136158     -5.238707      6.894958
  C      -2.270901     -6.073662      5.942920
  C      -2.726804     -7.536816      6.067231
  C      -0.778268     -5.961002      6.363870
  C      -0.163406     -4.567542      6.218987
  C       1.365553     -4.534651      6.286925
  C       1.926907     -5.089799      7.603366
  C       3.457186     -5.024365      7.642562
  C       3.963697     -3.599786      7.403123
  C       3.412800     -3.039704      6.088909
  C       1.884612     -3.107734      6.062479
  H      -4.682207     -1.138412      1.152666
  H      -3.642652     -1.635119     -0.205406
  H      -3.291077     -0.139783      0.668414
  H      -2.346237     -0.033688      2.752281
  H      -1.983614     -1.413660      3.799878
  H      -3.677313     -0.930371      3.514553
  H      -1.367950     -2.502697      0.221293
  H      -0.947858     -1.012297      1.046651
  H      -0.798523     -3.663662      2.551628
  H       0.051959     -2.161317      2.904561
  H       1.319173     -2.473225      0.705721
  H      -0.264999     -4.245290     -0.278139
  H       0.366147     -5.354932      0.942426
  H       1.776587     -5.808007     -0.906671
  H       1.776881     -4.136506     -1.467766
  H       3.490729     -3.470704      0.002802
  H       3.957644     -5.146508     -0.271170
  H       2.670345     -5.797441      1.816251
  H       3.997241     -4.695097      2.168019
  H       1.545971     -4.238452      3.163109
  H       2.560517     -2.884368      2.667466
  H      -5.775306     -3.045424      6.298627
  H      -5.674291     -2.154215      4.759001
  H      -7.222817     -2.276367      5.607810
  H      -8.091941     -4.502984      6.218348
  H      -6.576619     -5.424577      6.348496
  H      -7.830086     -5.908754      5.176763
  H      -8.607974     -3.363939      4.014304
  H      -8.024525     -4.665397      2.995583
  H      -7.178894     -1.723491      2.960144
  H      -6.161939     -2.959011      2.220593
  H      -7.645199     -1.745899      0.648497
  H      -9.666690     -1.572057      2.183186
  H      -9.980922     -3.276732      1.864219
  H     -10.177008     -0.908975     -0.038510
  H     -11.308630     -2.237822      0.206623
  H     -10.392918     -2.864793     -1.878516
  H      -8.836080     -2.110482     -1.547814
  H      -9.810618     -4.672113     -0.183559
  H      -8.707320     -4.649040     -1.556881
  H      -6.916160     -3.727907     -0.294324
  H      -7.711249     -4.762576      0.895545
  H      -3.269580     -5.790587      7.834853
  H      -2.678951     -4.270935      7.129140
  H      -4.130850     -5.050585      6.471466
  H      -2.176289     -8.219358      5.408101
  H      -2.550733     -7.868930      7.099472
  H      -3.801757     -7.631575      5.856676
  H      -0.711570     -6.297086      7.410523
  H      -0.189771     -6.686287      5.776844
  H      -0.556859     -3.900941      7.005399
  H      -0.479834     -4.133994      5.256025
  H       1.753537     -5.169615      5.465799
  H       1.513341     -4.492856      8.437294
  H       1.592044     -6.126655      7.760126
  H       3.829725     -5.412280      8.602805
  H       3.863062     -5.685358      6.856368
  H       5.063968     -3.575834      7.404097
  H       3.631079     -2.954165      8.235006
  H       3.753414     -2.004223      5.934942
  H       3.811113     -3.633446      5.246990
  H       1.497399     -2.711263      5.110431
  H       1.477144     -2.461350      6.861497
  N      -3.474595     -2.992403      4.931006
  H      -3.344831     -2.284125      5.656306
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655497-0MDY/orca E -5892.939278666713
  N      -3.283643     -3.300767      2.095310
  C      -3.559356     -3.991029      0.828695
  C      -3.183885     -5.446274      0.937598
  N      -3.756836     -5.986406      2.180443
  C      -5.191647     -6.299555      2.053064
  C      -5.846879     -6.135424      3.405518
  N      -5.536421     -4.815646      3.977181
  Mo     -3.660563     -4.265705      3.789442
  N      -2.455548     -5.644499      4.528783
  C      -1.844535     -6.512446      3.523119
  C      -2.952522     -7.119520      2.685980
  H      -1.226811     -7.302485      3.969599
  H      -1.168325     -5.922208      2.881702
  H      -3.591477     -7.748269      3.319519
  H      -2.576267     -7.731535      1.848639
  H      -6.931222     -6.253951      3.283133
  H      -5.520110     -6.931211      4.098317
  H      -5.637020     -5.584388      1.349154
  H      -5.331690     -7.317970      1.651332
  H      -2.966053     -3.551179      0.016357
  H      -4.619743     -3.862625      0.545320
  H      -2.090937     -5.524571      1.010271
  H      -3.515670     -6.034510      0.064389
  C      -3.594888     -1.157055      0.871256
  C      -2.706551     -1.924455      1.874105
  C      -2.637757     -1.073666      3.136721
  C      -1.271824     -2.073077      1.297508
  C      -0.288589     -2.862529      2.157441
  C       0.938348     -3.381383      1.397783
  C       0.623936     -4.505601      0.404938
  C       1.842149     -4.813117     -0.487606
  C       3.175609     -4.599733      0.257954
  C       3.006384     -4.873709      1.752301
  C       2.017313     -3.875501      2.385051
  C      -6.360100     -2.881214      5.377814
  C      -6.725389     -4.145098      4.607845
  C      -7.379902     -5.118107      5.608321
  C      -7.734933     -3.769468      3.490170
  C      -7.224270     -2.716287      2.506174
  C      -8.033544     -2.589614      1.206792
  C      -9.530404     -2.349352      1.428167
  C     -10.224243     -1.946762      0.111981
  C      -9.593049     -2.638919     -1.115490
  C      -8.990163     -3.988782     -0.725982
  C      -7.825480     -3.796183      0.262489
  C      -3.121974     -5.262730      6.917995
  C      -2.264040     -6.080511      5.949763
  C      -2.690766     -7.551032      6.097904
  C      -0.765674     -5.932385      6.328158
  C      -0.190524     -4.526306      6.164327
  C       1.338723     -4.458952      6.187235
  C       1.952010     -5.004756      7.483517
  C       3.480201     -4.905791      7.476024
  C       3.949827     -3.472073      7.220403
  C       3.345081     -2.921659      5.926629
  C       1.819545     -3.022266      5.948067
  H      -4.631328     -1.112653      1.234974
  H      -3.597247     -1.602047     -0.130521
  H      -3.225425     -0.128076      0.767912
  H      -2.273023     -0.077537      2.852118
  H      -1.945240     -1.477514      3.883968
  H      -3.625936     -0.952531      3.597517
  H      -1.331641     -2.517209      0.292403
  H      -0.890492     -1.050866      1.142457
  H      -0.804009     -3.728696      2.612362
  H       0.058632     -2.244430      3.001510
  H       1.356787     -2.537420      0.818283
  H      -0.245558     -4.262049     -0.224114
  H       0.343135     -5.404244      0.984957
  H       1.775092     -5.850591     -0.850049
  H       1.814332     -4.171186     -1.381704
  H       3.518493     -3.560771      0.122881
  H       3.959447     -5.238358     -0.174144
  H       2.635209     -5.903845      1.885773
  H       3.973390     -4.830442      2.274519
  H       1.517897     -4.351736      3.245240
  H       2.558507     -3.005682      2.788906
  H      -5.822913     -3.116824      6.306237
  H      -5.755705     -2.183736      4.788957
  H      -7.292282     -2.365225      5.646434
  H      -8.152531     -4.588077      6.182044
  H      -6.632099     -5.498483      6.317904
  H      -7.865972     -5.972462      5.120288
  H      -8.645659     -3.407005      3.992615
  H      -8.043777     -4.678966      2.952973
  H      -7.207084     -1.733756      3.004382
  H      -6.176224     -2.943753      2.245466
  H      -7.641743     -1.696439      0.687640
  H      -9.688602     -1.574187      2.194328
  H      -9.988154     -3.270111      1.826840
  H     -10.169146     -0.854721     -0.016075
  H     -11.294428     -2.196243      0.174693
  H     -10.340975     -2.757889     -1.912532
  H      -8.795924     -2.003706     -1.536325
  H      -9.774145     -4.610130     -0.262121
  H      -8.647941     -4.541334     -1.613513
  H      -6.883381     -3.647494     -0.292010
  H      -7.695345     -4.718445      0.852079
  H      -3.184091     -5.799600      7.874290
  H      -2.701312     -4.270249      7.111163
  H      -4.144038     -5.131772      6.540432
  H      -2.142903     -8.230634      5.434060
  H      -2.488255     -7.873573      7.128654
  H      -3.768010     -7.665174      5.910958
  H      -0.659921     -6.266921      7.372427
  H      -0.175298     -6.645043      5.727716
  H      -0.577223     -3.865737      6.959498
  H      -0.545201     -4.099127      5.211165
  H       1.715902     -5.083887      5.352745
  H       1.550571     -4.419700      8.332205
  H       1.643694     -6.048391      7.649013
  H       3.890896     -5.285947      8.423745
  H       3.876530     -5.559861      6.678801
  H       5.048842     -3.425908      7.185678
  H       3.634180     -2.832516      8.063876
  H       3.659330     -1.879298      5.763314
  H       3.729239     -3.504188      5.070035
  H       1.392314     -2.633980      5.009394
  H       1.422858     -2.383892      6.759322
  N      -3.516160     -3.018489      4.977539
  H      -3.383889     -2.326881      5.717780
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655497-0MDY/orca E -5892.941196934701
  N      -3.258717     -3.325338      2.135820
  C      -3.540673     -4.007721      0.864486
  C      -3.170172     -5.465874      0.969768
  N      -3.756604     -6.010413      2.205026
  C      -5.191784     -6.319652      2.060379
  C      -5.866905     -6.152227      3.403491
  N      -5.561201     -4.829948      3.974356
  Mo     -3.682980     -4.272774      3.826843
  N      -2.489451     -5.658892      4.563913
  C      -1.862143     -6.536041      3.574875
  C      -2.960884     -7.143791      2.724360
  H      -1.254895     -7.319143      4.045977
  H      -1.169287     -5.956137      2.940574
  H      -3.607889     -7.771029      3.351311
  H      -2.574282     -7.758882      1.893823
  H      -6.949471     -6.270228      3.264307
  H      -5.552159     -6.947678      4.102654
  H      -5.627390     -5.605248      1.349538
  H      -5.332481     -7.337922      1.657773
  H      -2.947960     -3.566320      0.052727
  H      -4.600938     -3.876245      0.582278
  H      -2.077716     -5.548196      1.047508
  H      -3.498634     -6.046051      0.089795
  C      -3.607890     -1.171162      0.936732
  C      -2.692941     -1.942013      1.913237
  C      -2.597175     -1.101707      3.181184
  C      -1.274882     -2.083885      1.298098
  C      -0.260716     -2.862333      2.130679
  C       0.950071     -3.361061      1.332579
  C       0.619505     -4.492198      0.352906
  C       1.811677     -4.786327     -0.578848
  C       3.166547     -4.549984      0.119669
  C       3.052854     -4.819978      1.619813
  C       2.069994     -3.835285      2.282989
  C      -6.394947     -2.902707      5.380168
  C      -6.757120     -4.161727      4.599266
  C      -7.422617     -5.138557      5.588071
  C      -7.754005     -3.778028      3.472072
  C      -7.233214     -2.717819      2.500564
  C      -8.027578     -2.583036      1.192646
  C      -9.526646     -2.343405      1.398827
  C     -10.206029     -1.933927      0.077060
  C      -9.560428     -2.618183     -1.147391
  C      -8.961601     -3.970344     -0.759577
  C      -7.809203     -3.784792      0.244589
  C      -3.120726     -5.225974      6.959826
  C      -2.276171     -6.062748      5.996014
  C      -2.716561     -7.528025      6.176429
  C      -0.776424     -5.920374      6.360713
  C      -0.191836     -4.520483      6.182943
  C       1.338883     -4.465947      6.213897
  C       1.938019     -5.000823      7.521673
  C       3.467145     -4.917308      7.524896
  C       3.954221     -3.492756      7.251687
  C       3.364367     -2.953184      5.946629
  C       1.837479     -3.037825      5.957258
  H      -4.634996     -1.131186      1.327245
  H      -3.634417     -1.611533     -0.067328
  H      -3.243869     -0.140761      0.828814
  H      -2.233084     -0.105258      2.896152
  H      -1.892350     -1.513740      3.913386
  H      -3.576191     -0.977873      3.660684
  H      -1.359300     -2.529792      0.295356
  H      -0.904410     -1.059944      1.127817
  H      -0.749410     -3.736022      2.600322
  H       0.100505     -2.239909      2.965249
  H       1.335833     -2.510773      0.739682
  H      -0.273560     -4.262993     -0.248382
  H       0.368317     -5.392660      0.944092
  H       1.747263     -5.826451     -0.934749
  H       1.744288     -4.149652     -1.474830
  H       3.489749     -3.506695     -0.031565
  H       3.944770     -5.178665     -0.336918
  H       2.703923     -5.855686      1.770012
  H       4.036507     -4.759302      2.108591
  H       1.609562     -4.315078      3.162792
  H       2.610608     -2.955175      2.665499
  H      -5.841893     -3.142579      6.298324
  H      -5.808584     -2.189156      4.791394
  H      -7.330073     -2.403293      5.669823
  H      -8.204105     -4.612326      6.153094
  H      -6.683115     -5.519146      6.306605
  H      -7.900405     -5.992727      5.090865
  H      -8.671477     -3.419396      3.964885
  H      -8.057934     -4.684077      2.925165
  H      -7.221066     -1.738281      3.004768
  H      -6.182491     -2.943601      2.249061
  H      -7.629375     -1.687085      0.683073
  H      -9.693080     -1.571753      2.167145
  H      -9.989581     -3.265502      1.788717
  H     -10.151123     -0.840911     -0.044206
  H     -11.276871     -2.184365      0.126396
  H     -10.299494     -2.732358     -1.953607
  H      -8.759187     -1.979931     -1.556133
  H      -9.751419     -4.594872     -0.309656
  H      -8.608793     -4.517707     -1.646424
  H      -6.858995     -3.634953     -0.296249
  H      -7.688053     -4.710365      0.831474
  H      -3.139555     -5.730203      7.935494
  H      -2.715127     -4.219319      7.106596
  H      -4.157747     -5.130521      6.611459
  H      -2.181105     -8.228248      5.523512
  H      -2.512876     -7.834497      7.211763
  H      -3.796372     -7.632414      5.996962
  H      -0.666284     -6.246686      7.407023
  H      -0.192490     -6.643001      5.765326
  H      -0.576947     -3.847581      6.968739
  H      -0.539846     -4.101010      5.223925
  H       1.715106     -5.106233      5.390694
  H       1.536051     -4.402028      8.360727
  H       1.617832     -6.039237      7.698326
  H       3.866616     -5.286964      8.481804
  H       3.863713     -5.588500      6.741935
  H       5.054125     -3.459831      7.222861
  H       3.642463     -2.837319      8.084561
  H       3.690944     -1.916103      5.772601
  H       3.750138     -3.549395      5.100088
  H       1.421793     -2.660459      5.008989
  H       1.440964     -2.381819      6.754523
  N      -3.553601     -3.024962      5.014503
  H      -3.424905     -2.338361      5.760255
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655497-0MDY/orca E -5892.942602172155
  N      -3.243732     -3.339173      2.173216
  C      -3.548199     -4.010958      0.897912
  C      -3.188350     -5.474389      0.992258
  N      -3.781339     -6.024292      2.223250
  C      -5.217201     -6.329803      2.067215
  C      -5.905441     -6.157705      3.404489
  N      -5.598232     -4.833432      3.974820
  Mo     -3.713358     -4.277103      3.858377
  N      -2.528000     -5.675566      4.587823
  C      -1.894901     -6.559253      3.604374
  C      -2.992621     -7.161163      2.746602
  H      -1.297808     -7.341614      4.088516
  H      -1.190242     -5.988653      2.974284
  H      -3.644189     -7.787017      3.370727
  H      -2.602774     -7.777777      1.918889
  H      -6.986390     -6.274246      3.251841
  H      -5.600369     -6.953356      4.107828
  H      -5.644731     -5.614767      1.352090
  H      -5.361464     -7.347098      1.663724
  H      -2.964803     -3.570866      0.079391
  H      -4.610896     -3.872326      0.629913
  H      -2.096411     -5.564970      1.067270
  H      -3.522180     -6.041801      0.106148
  C      -3.600554     -1.175832      0.990841
  C      -2.675574     -1.955862      1.949290
  C      -2.557672     -1.126742      3.223469
  C      -1.263460     -2.097578      1.317523
  C      -0.240820     -2.880117      2.138592
  C       0.970944     -3.361303      1.331259
  C       0.644024     -4.487728      0.344836
  C       1.833908     -4.767766     -0.594848
  C       3.190553     -4.525131      0.098682
  C       3.086556     -4.806956      1.597722
  C       2.098774     -3.834810      2.273357
  C      -6.445040     -2.914701      5.391024
  C      -6.799493     -4.168940      4.595520
  C      -7.477822     -5.150849      5.569405
  C      -7.783380     -3.777890      3.459430
  C      -7.255440     -2.708231      2.501170
  C      -8.031582     -2.572343      1.182181
  C      -9.535118     -2.343698      1.369750
  C     -10.200180     -1.933744      0.040304
  C      -9.532617     -2.608281     -1.178143
  C      -8.930363     -3.958497     -0.787407
  C      -7.792908     -3.770090      0.233832
  C      -3.100233     -5.213281      6.996569
  C      -2.273628     -6.055686      6.020393
  C      -2.715841     -7.519568      6.224155
  C      -0.768498     -5.912441      6.353050
  C      -0.186736     -4.511275      6.167035
  C       1.345272     -4.456836      6.185477
  C       1.950858     -4.992145      7.490709
  C       3.480432     -4.910392      7.487388
  C       3.968014     -3.486398      7.210686
  C       3.372240     -2.946201      5.908253
  C       1.844757     -3.028886      5.925831
  H      -4.621728     -1.133723      1.396719
  H      -3.643405     -1.613808     -0.014314
  H      -3.232536     -0.146925      0.882152
  H      -2.173693     -0.135899      2.944503
  H      -1.859944     -1.560906      3.950370
  H      -3.533405     -0.985885      3.704868
  H      -1.356188     -2.539254      0.313860
  H      -0.891870     -1.074349      1.145928
  H      -0.721078     -3.760605      2.602605
  H       0.118773     -2.260911      2.976250
  H       1.347448     -2.502655      0.744704
  H      -0.252803     -4.259367     -0.251778
  H       0.399890     -5.393702      0.930438
  H       1.775597     -5.806614     -0.955987
  H       1.757415     -4.126708     -1.487040
  H       3.505351     -3.478387     -0.046969
  H       3.971072     -5.145461     -0.365707
  H       2.747220     -5.846826      1.741656
  H       4.072549     -4.741087      2.081380
  H       1.646686     -4.325101      3.152062
  H       2.634546     -2.953249      2.660071
  H      -5.875863     -3.160396      6.297828
  H      -5.877109     -2.184832      4.803888
  H      -7.383531     -2.434972      5.702451
  H      -8.269491     -4.628588      6.123608
  H      -6.748319     -5.533268      6.297668
  H      -7.944852     -6.004150      5.060164
  H      -8.709203     -3.426889      3.941796
  H      -8.074861     -4.681847      2.901190
  H      -7.257428     -1.730917      3.009869
  H      -6.200076     -2.927078      2.263349
  H      -7.632131     -1.671566      0.682200
  H      -9.715998     -1.574976      2.138041
  H      -9.997219     -3.270042      1.750407
  H     -10.152403     -0.839726     -0.075954
  H     -11.269590     -2.193246      0.074174
  H     -10.260409     -2.724972     -1.994416
  H      -8.730211     -1.963147     -1.573831
  H      -9.722788     -4.589584     -0.351223
  H      -8.561664     -4.499401     -1.671936
  H      -6.835697     -3.614207     -0.293091
  H      -7.676041     -4.696458      0.820963
  H      -3.057399     -5.688652      7.985935
  H      -2.718845     -4.191852      7.098018
  H      -4.154761     -5.162169      6.692265
  H      -2.194395     -8.230184      5.570107
  H      -2.499685     -7.817745      7.259242
  H      -3.798857     -7.618762      6.059384
  H      -0.637973     -6.240887      7.396083
  H      -0.193555     -6.632185      5.745360
  H      -0.564616     -3.837578      6.955539
  H      -0.544190     -4.094372      5.210256
  H       1.715641     -5.097476      5.359800
  H       1.553314     -4.394562      8.332726
  H       1.631395     -6.031032      7.667154
  H       3.882851     -5.277600      8.444276
  H       3.873933     -5.583950      6.704962
  H       5.068029     -3.456477      7.174143
  H       3.663696     -2.829874      8.045447
  H       3.698533     -1.908682      5.734792
  H       3.755089     -3.541084      5.059594
  H       1.426516     -2.652780      4.978000
  H       1.453400     -2.370468      6.723541
  N      -3.587382     -3.031934      5.045733
  H      -3.458544     -2.348369      5.794417
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655497-0MDY/orca E -5892.943534542938
  N      -3.225710     -3.347605      2.212025
  C      -3.532603     -4.012588      0.931020
  C      -3.167822     -5.476384      1.015290
  N      -3.771863     -6.038481      2.236463
  C      -5.202211     -6.358653      2.056241
  C      -5.915004     -6.189552      3.381812
  N      -5.625432     -4.861172      3.957462
  Mo     -3.738498     -4.288662      3.885515
  N      -2.550535     -5.687094      4.619749
  C      -1.896735     -6.565402      3.638991
  C      -2.980078     -7.170708      2.765482
  H      -1.304410     -7.345731      4.130853
  H      -1.185203     -5.991194      3.019952
  H      -3.633203     -7.804106      3.380676
  H      -2.574360     -7.781366      1.941170
  H      -6.991467     -6.316004      3.208639
  H      -5.615194     -6.982181      4.090447
  H      -5.623461     -5.647972      1.333147
  H      -5.332300     -7.376922      1.650943
  H      -2.954850     -3.566287      0.111727
  H      -4.596830     -3.878232      0.668561
  H      -2.076126     -5.563445      1.099037
  H      -3.492351     -6.034469      0.120024
  C      -3.591480     -1.169561      1.057143
  C      -2.656675     -1.965581      1.991046
  C      -2.507110     -1.152435      3.273323
  C      -1.256393     -2.113414      1.334237
  C      -0.227514     -2.908742      2.137368
  C       0.974113     -3.387928      1.314866
  C       0.632030     -4.511184      0.329942
  C       1.810306     -4.794866     -0.623804
  C       3.175642     -4.557264      0.055045
  C       3.087811     -4.841886      1.555169
  C       2.110816     -3.867338      2.243995
  C      -6.500401     -2.971923      5.395805
  C      -6.838716     -4.214525      4.573767
  C      -7.526326     -5.213317      5.523806
  C      -7.810454     -3.805315      3.433414
  C      -7.279749     -2.709132      2.505879
  C      -8.041011     -2.547532      1.180656
  C      -9.548248     -2.332797      1.357930
  C     -10.202670     -1.895307      0.031449
  C      -9.517222     -2.535958     -1.195665
  C      -8.911057     -3.892099     -0.830785
  C      -7.785549     -3.721630      0.207432
  C      -3.076555     -5.186951      7.029056
  C      -2.263942     -6.042050      6.051475
  C      -2.705804     -7.502944      6.287349
  C      -0.755315     -5.893717      6.358076
  C      -0.178445     -4.491835      6.154757
  C       1.353671     -4.432709      6.172802
  C       1.957508     -4.948218      7.487312
  C       3.487120     -4.860564      7.489069
  C       3.970251     -3.438365      7.194088
  C       3.376464     -2.918292      5.882167
  C       1.848829     -3.006637      5.895057
  H      -4.605313     -1.123238      1.480948
  H      -3.655286     -1.600517      0.050035
  H      -3.215370     -0.143171      0.951075
  H      -2.095263     -0.170172      3.003595
  H      -1.820579     -1.617937      3.991192
  H      -3.477231     -0.988799      3.758940
  H      -1.367930     -2.551938      0.330625
  H      -0.878629     -1.092972      1.160161
  H      -0.707661     -3.790586      2.597968
  H       0.142755     -2.295630      2.975236
  H       1.345672     -2.527886      0.727320
  H      -0.270130     -4.276483     -0.256540
  H       0.389793     -5.417033      0.916429
  H       1.744835     -5.833746     -0.983787
  H       1.725959     -4.153186     -1.514850
  H       3.492414     -3.511305     -0.092119
  H       3.948498     -5.180475     -0.418464
  H       2.746834     -5.881073      1.700446
  H       4.079887     -4.778921      2.026751
  H       1.666643     -4.357748      3.126827
  H       2.654616     -2.988426      2.625616
  H      -5.918134     -3.229758      6.290852
  H      -5.949527     -2.220699      4.819402
  H      -7.444189     -2.517030      5.727511
  H      -8.331241     -4.702836      6.069779
  H      -6.806522     -5.600501      6.259858
  H      -7.977410     -6.063485      4.995531
  H      -8.745771     -3.472435      3.910238
  H      -8.084165     -4.699597      2.851155
  H      -7.298307     -1.743722      3.036611
  H      -6.219516     -2.914016      2.276651
  H      -7.642215     -1.632347      0.707066
  H      -9.740837     -1.582588      2.141628
  H     -10.008254     -3.270796      1.711445
  H     -10.161863     -0.798457     -0.057991
  H     -11.270217     -2.164238      0.047502
  H     -10.235908     -2.638495     -2.021942
  H      -8.714395     -1.876985     -1.567060
  H      -9.704556     -4.537861     -0.418623
  H      -8.529217     -4.408197     -1.724584
  H      -6.823671     -3.549335     -0.305890
  H      -7.671381     -4.660327      0.775149
  H      -2.977778     -5.622447      8.032942
  H      -2.722203     -4.152211      7.077227
  H      -4.143192     -5.182103      6.764537
  H      -2.191308     -8.227332      5.642955
  H      -2.484236     -7.782608      7.326543
  H      -3.789953     -7.601353      6.129543
  H      -0.609219     -6.215953      7.400807
  H      -0.186407     -6.613497      5.744880
  H      -0.557868     -3.810558      6.935862
  H      -0.537664     -4.089063      5.192353
  H       1.727400     -5.082844      5.356176
  H       1.554464     -4.342267      8.320611
  H       1.642952     -5.986853      7.674450
  H       3.885826     -5.210360      8.454149
  H       3.887262     -5.544381      6.719119
  H       5.070382     -3.406294      7.158418
  H       3.662326     -2.771577      8.019276
  H       3.697941     -1.880951      5.698125
  H       3.766167     -3.521640      5.042766
  H       1.434849     -2.647000      4.938841
  H       1.452483     -2.337423      6.681146
  N      -3.641830     -3.046364      5.078103
  H      -3.532340     -2.361632      5.829014
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655497-0MDY/orca E -5892.944130815526
  N      -3.228271     -3.344929      2.265804
  C      -3.558020     -4.000021      0.984107
  C      -3.195056     -5.465094      1.052933
  N      -3.801867     -6.034363      2.270190
  C      -5.229413     -6.358925      2.079440
  C      -5.953331     -6.185219      3.398374
  N      -5.664844     -4.856560      3.975802
  Mo     -3.772852     -4.285624      3.930853
  N      -2.585815     -5.692054      4.662689
  C      -1.930037     -6.568173      3.676456
  C      -3.010955     -7.167094      2.797336
  H      -1.345777     -7.355432      4.166963
  H      -1.213042     -5.994268      3.063615
  H      -3.665615     -7.802589      3.408968
  H      -2.602131     -7.774665      1.972325
  H      -7.028390     -6.307803      3.213432
  H      -5.662876     -6.977085      4.111256
  H      -5.644938     -5.650935      1.350017
  H      -5.354748     -7.378311      1.676002
  H      -2.995786     -3.548320      0.157350
  H      -4.627180     -3.864456      0.743767
  H      -2.103603     -5.555979      1.134932
  H      -3.523024     -6.012898      0.152718
  C      -3.607639     -1.144890      1.155371
  C      -2.658813     -1.964176      2.052593
  C      -2.475808     -1.181891      3.350471
  C      -1.271803     -2.106759      1.364838
  C      -0.231420     -2.918698      2.136880
  C       0.960375     -3.380187      1.290725
  C       0.607115     -4.488097      0.292418
  C       1.773905     -4.757279     -0.679792
  C       3.147292     -4.527852     -0.014283
  C       3.078537     -4.835884      1.482515
  C       2.109255     -3.872873      2.198321
  C      -6.556682     -2.967008      5.406438
  C      -6.883527     -4.208331      4.577381
  C      -7.592254     -5.204574      5.515329
  C      -7.832438     -3.798448      3.418863
  C      -7.286150     -2.699614      2.503696
  C      -8.010364     -2.552941      1.156175
  C      -9.524435     -2.353212      1.289765
  C     -10.146119     -1.930783     -0.057447
  C      -9.419394     -2.571234     -1.260784
  C      -8.809751     -3.919036     -0.870512
  C      -7.715618     -3.730608      0.198163
  C      -3.036183     -5.169647      7.084214
  C      -2.258864     -6.034348      6.087415
  C      -2.703468     -7.491434      6.342213
  C      -0.742070     -5.896446      6.353790
  C      -0.161665     -4.495891      6.147490
  C       1.370656     -4.441679      6.156668
  C       1.979227     -4.956836      7.469281
  C       3.509116     -4.870862      7.466705
  C       3.993410     -3.449781      7.167322
  C       3.395160     -2.930353      5.857037
  C       1.867314     -3.017039      5.874618
  H      -4.611447     -1.098613      1.602181
  H      -3.697393     -1.559224      0.143218
  H      -3.224588     -0.119969      1.059167
  H      -2.032262     -0.208315      3.100792
  H      -1.804903     -1.688612      4.054765
  H      -3.439236     -0.997480      3.842376
  H      -1.403376     -2.531315      0.357706
  H      -0.893011     -1.085461      1.198727
  H      -0.707650     -3.809645      2.583080
  H       0.148402     -2.321879      2.982184
  H       1.322271     -2.509620      0.712791
  H      -0.301706     -4.243177     -0.279550
  H       0.371697     -5.402946      0.867581
  H       1.705564     -5.791484     -1.052385
  H       1.677994     -4.103526     -1.560756
  H       3.460997     -3.479354     -0.149000
  H       3.914643     -5.143532     -0.506240
  H       2.740368     -5.877584      1.615507
  H       4.076606     -4.777997      1.941816
  H       1.675754     -4.377295      3.078534
  H       2.657659     -2.999629      2.586123
  H      -5.969088     -3.225844      6.297580
  H      -6.013414     -2.208912      4.832163
  H      -7.503810     -2.523369      5.743206
  H      -8.409590     -4.691723      6.040033
  H      -6.889799     -5.589679      6.269307
  H      -8.030282     -6.056653      4.979677
  H      -8.779554     -3.470600      3.875340
  H      -8.085126     -4.693670      2.828599
  H      -7.331516     -1.732230      3.029058
  H      -6.217362     -2.894408      2.306342
  H      -7.607611     -1.635871      0.689535
  H      -9.746046     -1.599846      2.062654
  H      -9.984080     -3.294163      1.635518
  H     -10.115404     -0.834113     -0.152393
  H     -11.210277     -2.212939     -0.069905
  H     -10.113632     -2.687067     -2.105993
  H      -8.613027     -1.906427     -1.613647
  H      -9.607871     -4.570695     -0.476987
  H      -8.397108     -4.435089     -1.750478
  H      -6.741784     -3.552972     -0.289745
  H      -7.609164     -4.664233      0.775982
  H      -2.874386     -5.575040      8.092616
  H      -2.699989     -4.128242      7.085108
  H      -4.114586     -5.194838      6.875071
  H      -2.203028     -8.222174      5.693662
  H      -2.467323     -7.765148      7.379849
  H      -3.789942     -7.584408      6.200422
  H      -0.572024     -6.227754      7.389874
  H      -0.192233     -6.612549      5.719659
  H      -0.534155     -3.814560      6.931774
  H      -0.524731     -4.091991      5.186918
  H       1.738403     -5.093524      5.338827
  H       1.579283     -4.350576      8.303795
  H       1.665598     -5.995650      7.656626
  H       3.908829     -5.217372      8.432540
  H       3.906844     -5.557316      6.697997
  H       5.093403     -3.420658      7.125553
  H       3.690739     -2.781407      7.993078
  H       3.715747     -1.892758      5.672821
  H       3.782294     -3.533802      5.016541
  H       1.453052     -2.659729      4.917846
  H       1.474256     -2.344984      6.659850
  N      -3.685912     -3.043762      5.123489
  H      -3.587349     -2.352988      5.870400
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655497-0MDY/orca E -5892.944457352868
  N      -3.212202     -3.360307      2.290017
  C      -3.550208     -4.008618      1.007376
  C      -3.183514     -5.472980      1.067104
  N      -3.800466     -6.049005      2.276683
  C      -5.222352     -6.384282      2.067292
  C      -5.963903     -6.207522      3.375000
  N      -5.686981     -4.876450      3.951672
  Mo     -3.794390     -4.300818      3.943084
  N      -2.606579     -5.703208      4.687694
  C      -1.941468     -6.578124      3.703872
  C      -3.010462     -7.177494      2.812508
  H      -1.366701     -7.370474      4.197547
  H      -1.217234     -6.002838      3.101290
  H      -3.669920     -7.815314      3.416739
  H      -2.590140     -7.783605      1.992101
  H      -7.036479     -6.332255      3.177005
  H      -5.680150     -6.995429      4.094708
  H      -5.631989     -5.683994      1.327206
  H      -5.334117     -7.407073      1.668754
  H      -2.998158     -3.548709      0.178298
  H      -4.622369     -3.876195      0.780043
  H      -2.092780     -5.563643      1.157004
  H      -3.504736     -6.015200      0.161187
  C      -3.585819     -1.153237      1.199012
  C      -2.634694     -1.983667      2.081832
  C      -2.429419     -1.212852      3.383521
  C      -1.255001     -2.129254      1.378344
  C      -0.211809     -2.949047      2.138130
  C       0.979388     -3.401137      1.286545
  C       0.625873     -4.500061      0.278528
  C       1.792537     -4.761869     -0.695782
  C       3.165869     -4.536327     -0.029141
  C       3.098521     -4.857441      1.465047
  C       2.129031     -3.901202      2.189482
  C      -6.591752     -3.005969      5.397226
  C      -6.911107     -4.237627      4.551785
  C      -7.623629     -5.244920      5.475515
  C      -7.856948     -3.816966      3.393591
  C      -7.315966     -2.699725      2.497798
  C      -8.039011     -2.534263      1.151499
  C      -9.553372     -2.337425      1.287660
  C     -10.175355     -1.893882     -0.052509
  C      -9.448416     -2.514508     -1.265723
  C      -8.838305     -3.868139     -0.897113
  C      -7.744536     -3.696324      0.174803
  C      -3.004097     -5.137060      7.107760
  C      -2.252063     -6.021382      6.110329
  C      -2.695794     -7.472933      6.395067
  C      -0.729134     -5.884602      6.347369
  C      -0.151485     -4.484216      6.133146
  C       1.380667     -4.425803      6.146093
  C       1.987075     -4.928658      7.464322
  C       3.516486     -4.834901      7.468147
  C       3.996016     -3.414342      7.158897
  C       3.400110     -2.907306      5.842852
  C       1.872721     -3.001538      5.854463
  H      -4.583447     -1.096791      1.658078
  H      -3.693194     -1.566947      0.187795
  H      -3.192595     -0.132467      1.099184
  H      -1.943600     -0.257647      3.141841
  H      -1.788358     -1.751207      4.091880
  H      -3.389076     -0.990425      3.866724
  H      -1.397881     -2.549759      0.371394
  H      -0.873709     -1.108799      1.213286
  H      -0.689132     -3.844949      2.572769
  H       0.167761     -2.361756      2.989757
  H       1.339793     -2.525251      0.715754
  H      -0.282657     -4.248905     -0.291190
  H       0.390177     -5.419876      0.845463
  H       1.725158     -5.793802     -1.074663
  H       1.695928     -4.102429     -1.572345
  H       3.478001     -3.486286     -0.154758
  H       3.933555     -5.147086     -0.526586
  H       2.761387     -5.900508      1.589291
  H       4.096972     -4.802047      1.923647
  H       1.695133     -4.413314      3.065187
  H       2.677551     -3.031228      2.584205
  H      -5.994098     -3.273085      6.279112
  H      -6.059903     -2.234331      4.830200
  H      -7.540662     -2.577108      5.747379
  H      -8.449561     -4.740239      5.994451
  H      -6.927477     -5.631202      6.234483
  H      -8.050500     -6.096024      4.929736
  H      -8.808898     -3.503738      3.850111
  H      -8.097334     -4.705189      2.788300
  H      -7.370680     -1.741447      3.038577
  H      -6.245098     -2.883267      2.300473
  H      -7.636926     -1.609399      0.699741
  H      -9.775040     -1.596553      2.072365
  H     -10.012312     -3.284168      1.618025
  H     -10.146002     -0.795859     -0.129823
  H     -11.239007     -2.177614     -0.069518
  H     -10.142553     -2.617321     -2.112642
  H      -8.642042     -1.844149     -1.607911
  H      -9.635896     -4.526889     -0.514552
  H      -8.424823     -4.368829     -1.785466
  H      -6.770793     -3.511868     -0.310389
  H      -7.639155     -4.638906      0.737833
  H      -2.796010     -5.505330      8.121708
  H      -2.684118     -4.091837      7.059589
  H      -4.089148     -5.185274      6.941390
  H      -2.197777     -8.214177      5.756488
  H      -2.454946     -7.727770      7.436398
  H      -3.782583     -7.568168      6.259090
  H      -0.540468     -6.217389      7.379618
  H      -0.191454     -6.598835      5.701465
  H      -0.528241     -3.798918      6.911791
  H      -0.511877     -4.087221      5.168518
  H       1.752751     -5.082600      5.334190
  H       1.580063     -4.319090      8.293007
  H       1.679012     -5.968083      7.656788
  H       3.912361     -5.170392      8.439363
  H       3.921360     -5.526296      6.707711
  H       5.095937     -3.381609      7.119774
  H       3.688172     -2.740831      7.978505
  H       3.715389     -1.869051      5.653502
  H       3.793869     -3.514170      5.007878
  H       1.462408     -2.654178      4.892525
  H       1.472749     -2.324550      6.631930
  N      -3.738102     -3.059930      5.137189
  H      -3.664687     -2.361399      5.879692
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655497-0MDY/orca E -5892.944655821530
  N      -3.208630     -3.345323      2.331823
  C      -3.553484     -3.975069      1.042630
  C      -3.191530     -5.441031      1.083295
  N      -3.813607     -6.029277      2.284917
  C      -5.234480     -6.362910      2.068748
  C      -5.978471     -6.195735      3.375483
  N      -5.701291     -4.869827      3.960848
  Mo     -3.807602     -4.299771      3.969140
  N      -2.621820     -5.707119      4.706364
  C      -1.960795     -6.575983      3.714849
  C      -3.027620     -7.163011      2.814308
  H      -1.393910     -7.379200      4.200098
  H      -1.231779     -5.997625      3.121329
  H      -3.691624     -7.804330      3.409824
  H      -2.605883     -7.763431      1.990359
  H      -7.051178     -6.314821      3.174534
  H      -5.698765     -6.989233      4.090719
  H      -5.643069     -5.658913      1.331441
  H      -5.343052     -7.383823      1.664473
  H      -3.004799     -3.503521      0.217741
  H      -4.626712     -3.837488      0.823613
  H      -2.101449     -5.537994      1.174441
  H      -3.513089     -5.971615      0.170643
  C      -3.565302     -1.111560      1.293431
  C      -2.614181     -1.973699      2.145106
  C      -2.379286     -1.234524      3.460067
  C      -1.247496     -2.124003      1.418221
  C      -0.205582     -2.969476      2.150120
  C       0.974778     -3.413598      1.280108
  C       0.603137     -4.486092      0.250458
  C       1.760293     -4.738231     -0.737441
  C       3.140330     -4.539268     -0.076688
  C       3.081684     -4.892212      1.410595
  C       2.126587     -3.943422      2.163097
  C      -6.616653     -2.994663      5.396203
  C      -6.928539     -4.228281      4.552356
  C      -7.648759     -5.232425      5.473891
  C      -7.865027     -3.814125      3.384276
  C      -7.313569     -2.708010      2.481984
  C      -8.023765     -2.556997      1.127218
  C      -9.538886     -2.355625      1.246761
  C     -10.147494     -1.926201     -0.103841
  C      -9.410580     -2.561011     -1.303358
  C      -8.805736     -3.911242     -0.914855
  C      -7.722224     -3.729850      0.165665
  C      -2.989629     -5.131976      7.127390
  C      -2.251833     -6.021970      6.125720
  C      -2.692538     -7.471919      6.420787
  C      -0.724524     -5.884700      6.342194
  C      -0.151475     -4.483120      6.127443
  C       1.380672     -4.420623      6.137345
  C       1.992280     -4.920620      7.454003
  C       3.521169     -4.821167      7.454426
  C       3.995928     -3.399898      7.141916
  C       3.394666     -2.895661      5.827481
  C       1.867875     -2.995446      5.842727
  H      -4.553806     -1.046159      1.770462
  H      -3.697240     -1.504937      0.277045
  H      -3.156709     -0.095721      1.204909
  H      -1.860631     -0.292629      3.235088
  H      -1.757030     -1.807735      4.158020
  H      -3.329484     -0.987180      3.950013
  H      -1.410712     -2.525408      0.406633
  H      -0.856558     -1.105317      1.265543
  H      -0.688591     -3.871229      2.566396
  H       0.184806     -2.406676      3.013072
  H       1.338988     -2.528963      0.725388
  H      -0.306822     -4.213267     -0.306681
  H       0.362196     -5.416033      0.798131
  H       1.680603     -5.761470     -1.136843
  H       1.663550     -4.060273     -1.599723
  H       3.460496     -3.489400     -0.181713
  H       3.898975     -5.145118     -0.593529
  H       2.736342     -5.934708      1.515233
  H       4.084038     -4.855777      1.862435
  H       1.694274     -4.469973      3.031134
  H       2.686023     -3.087186      2.572128
  H      -6.023581     -3.258559      6.281917
  H      -6.083883     -2.222250      4.830906
  H      -7.568633     -2.566975      5.739451
  H      -8.481210     -4.726867      5.981392
  H      -6.960054     -5.612573      6.242468
  H      -8.068299     -6.087572      4.929044
  H      -8.819282     -3.494772      3.831516
  H      -8.102722     -4.706666      2.784703
  H      -7.371415     -1.743525      3.011241
  H      -6.241027     -2.895704      2.296826
  H      -7.615409     -1.638094      0.668941
  H      -9.766689     -1.605992      2.021254
  H     -10.002611     -3.297770      1.583560
  H     -10.116040     -0.829172     -0.192928
  H     -11.211357     -2.208592     -0.127503
  H     -10.096759     -2.671474     -2.155734
  H      -8.600110     -1.895536     -1.645331
  H      -9.607480     -4.565620     -0.533574
  H      -8.384120     -4.421525     -1.793826
  H      -6.743502     -3.552485     -0.311784
  H      -7.623809     -4.666862      0.738996
  H      -2.758677     -5.486686      8.141160
  H      -2.678267     -4.085156      7.060177
  H      -4.077842     -5.187935      6.984563
  H      -2.191945     -8.214991      5.786551
  H      -2.450142     -7.719144      7.463543
  H      -3.779155     -7.571527      6.286346
  H      -0.520395     -6.223606      7.369444
  H      -0.196202     -6.594585      5.684446
  H      -0.529214     -3.798636      6.906160
  H      -0.513897     -4.085797      5.163337
  H       1.752455     -5.077160      5.325019
  H       1.584560     -4.312232      8.283244
  H       1.688835     -5.961021      7.648035
  H       3.920073     -5.154166      8.425187
  H       3.926704     -5.512468      6.694248
  H       5.095566     -3.364093      7.099723
  H       3.688694     -2.726234      7.961640
  H       3.705712     -1.856514      5.636423
  H       3.787977     -3.501549      4.991571
  H       1.454258     -2.650364      4.881417
  H       1.466696     -2.318888      6.619989
  N      -3.760654     -3.070272      5.175266
  H      -3.698586     -2.372446      5.919396
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655497-0MDY/orca E -5892.944811148158
  N      -3.197373     -3.353836      2.355949
  C      -3.551867     -3.968560      1.062724
  C      -3.200949     -5.437335      1.091570
  N      -3.830429     -6.028334      2.288652
  C      -5.250935     -6.359284      2.066844
  C      -5.996199     -6.192567      3.372170
  N      -5.716707     -4.867543      3.955773
  Mo     -3.820476     -4.310635      3.979934
  N      -2.640090     -5.718426      4.722244
  C      -1.986680     -6.589484      3.729484
  C      -3.052059     -7.165502      2.821192
  H      -1.432059     -7.403861      4.211026
  H      -1.248948     -6.015058      3.142935
  H      -3.724105     -7.804168      3.410486
  H      -2.629146     -7.767639      1.999031
  H      -7.069319     -6.307866      3.171855
  H      -5.719169     -6.986856      4.087720
  H      -5.658027     -5.656686      1.327613
  H      -5.357025     -7.381143      1.664016
  H      -3.006580     -3.490516      0.239613
  H      -4.625962     -3.824039      0.852260
  H      -2.112097     -5.545752      1.183214
  H      -3.525804     -5.960302      0.175718
  C      -3.530183     -1.096933      1.367044
  C      -2.582155     -1.990205      2.189285
  C      -2.323415     -1.284960      3.518593
  C      -1.225174     -2.142807      1.444634
  C      -0.181762     -3.000383      2.158494
  C       0.999027     -3.425638      1.280001
  C       0.628971     -4.480273      0.231519
  C       1.785698     -4.712717     -0.761609
  C       3.165810     -4.518434     -0.100308
  C       3.112399     -4.897026      1.380715
  C       2.154894     -3.965655      2.151457
  C      -6.633441     -2.984133      5.381525
  C      -6.944205     -4.220442      4.542960
  C      -7.666265     -5.220263      5.467984
  C      -7.879792     -3.810118      3.372230
  C      -7.326307     -2.709899      2.464286
  C      -8.037931     -2.563077      1.109807
  C      -9.552068     -2.355560      1.230464
  C     -10.161151     -1.929510     -0.120680
  C      -9.428258     -2.570806     -1.318925
  C      -8.826665     -3.921233     -0.927028
  C      -7.741700     -3.740046      0.151878
  C      -2.982663     -5.131912      7.146511
  C      -2.255624     -6.024153      6.140605
  C      -2.686499     -7.473948      6.446768
  C      -0.724569     -5.882058      6.336404
  C      -0.157235     -4.479903      6.114662
  C       1.374954     -4.412361      6.125785
  C       1.988653     -4.899749      7.445992
  C       3.516967     -4.794889      7.445375
  C       3.987942     -3.375434      7.120364
  C       3.384208     -2.883193      5.802779
  C       1.857998     -2.988220      5.819349
  H      -4.509025     -1.021544      1.862100
  H      -3.686678     -1.470829      0.346731
  H      -3.105474     -0.086811      1.288104
  H      -1.768043     -0.359656      3.313248
  H      -1.727020     -1.893720      4.209712
  H      -3.264658     -1.009616      4.011177
  H      -1.401849     -2.533027      0.431253
  H      -0.830671     -1.124540      1.298890
  H      -0.663734     -3.911387      2.555399
  H       0.206282     -2.456532      3.034243
  H       1.359493     -2.530452      0.739806
  H      -0.282370     -4.199647     -0.319243
  H       0.390947     -5.420727      0.762033
  H       1.709310     -5.730124     -1.176225
  H       1.685072     -4.022684     -1.613833
  H       3.480162     -3.465229     -0.187842
  H       3.926631     -5.110690     -0.629502
  H       2.772815     -5.942908      1.469098
  H       4.115657     -4.863790      1.830782
  H       1.726960     -4.507465      3.012397
  H       2.711595     -3.113977      2.573192
  H      -6.046749     -3.244774      6.272087
  H      -6.096471     -2.214469      4.815885
  H      -7.586439     -2.552191      5.716642
  H      -8.502947     -4.714054      5.967877
  H      -6.980040     -5.591662      6.243027
  H      -8.080557     -6.081114      4.928236
  H      -8.832832     -3.486897      3.819003
  H      -8.120446     -4.704506      2.777013
  H      -7.380733     -1.742525      2.988721
  H      -6.254409     -2.900729      2.279135
  H      -7.626775     -1.647772      0.646904
  H      -9.776462     -1.602567      2.002667
  H     -10.018565     -3.294639      1.572148
  H     -10.126707     -0.832929     -0.213961
  H     -11.226003     -2.208396     -0.141506
  H     -10.115751     -2.681421     -2.170202
  H      -8.616416     -1.908881     -1.664544
  H      -9.629437     -4.572963     -0.543494
  H      -8.407067     -4.435415     -1.804690
  H      -6.762420     -3.567914     -0.326381
  H      -7.645873     -4.676012      0.727151
  H      -2.729534     -5.474200      8.159352
  H      -2.683516     -4.082909      7.063589
  H      -4.073299     -5.197846      7.026579
  H      -2.175225     -8.216820      5.820819
  H      -2.446098     -7.709952      7.492464
  H      -3.771663     -7.584874      6.309020
  H      -0.504030     -6.222674      7.359642
  H      -0.205484     -6.590366      5.670085
  H      -0.538875     -3.791629      6.887938
  H      -0.518412     -4.087740      5.147450
  H       1.748764     -5.074380      5.318916
  H       1.578551     -4.286407      8.270446
  H       1.689336     -5.939565      7.648941
  H       3.917065     -5.118722      8.418703
  H       3.924487     -5.491705      6.691262
  H       5.087415     -3.337089      7.077362
  H       3.679861     -2.695539      7.934655
  H       3.691852     -1.844729      5.602981
  H       3.778339     -3.494176      4.970953
  H       1.442564     -2.651886      4.855770
  H       1.453808     -2.306779      6.590836
  N      -3.784844     -3.082858      5.189423
  H      -3.738872     -2.376522      5.926621
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655497-0MDY/orca E -5892.944865352458
  N      -3.188612     -3.332636      2.369241
  C      -3.551089     -3.929625      1.070090
  C      -3.202814     -5.399512      1.082316
  N      -3.830893     -6.001366      2.274328
  C      -5.250384     -6.333718      2.049632
  C      -5.994733     -6.178970      3.356984
  N      -5.717285     -4.856431      3.946557
  Mo     -3.821152     -4.301709      3.980742
  N      -2.638710     -5.710944      4.712876
  C      -1.987258     -6.574010      3.713792
  C      -3.052025     -7.141418      2.799642
  H      -1.434496     -7.393951      4.188321
  H      -1.247180     -5.996689      3.132603
  H      -3.725029     -7.784921      3.382567
  H      -2.627709     -7.737782      1.974029
  H      -7.067800     -6.296865      3.158181
  H      -5.714132     -6.977050      4.066804
  H      -5.659846     -5.627410      1.315570
  H      -5.353481     -7.353072      1.639543
  H      -3.009563     -3.442790      0.249878
  H      -4.626023     -3.781173      0.866010
  H      -2.113969     -5.512017      1.169690
  H      -3.531246     -5.912806      0.162325
  C      -3.489360     -1.057630      1.414996
  C      -2.550919     -1.977417      2.218146
  C      -2.268021     -1.294540      3.554157
  C      -1.202337     -2.144595      1.463014
  C      -0.169388     -3.020471      2.168692
  C       1.007553     -3.450746      1.287876
  C       0.626824     -4.495668      0.233520
  C       1.780779     -4.734658     -0.761376
  C       3.162825     -4.555913     -0.100043
  C       3.107324     -4.941640      1.379009
  C       2.159251     -4.005446      2.155546
  C      -6.641293     -2.970521      5.365201
  C      -6.947185     -4.212596      4.533590
  C      -7.661281     -5.212383      5.464455
  C      -7.887839     -3.811747      3.363673
  C      -7.342135     -2.715029      2.446665
  C      -8.063059     -2.578245      1.096153
  C      -9.576391     -2.371020      1.226247
  C     -10.195678     -1.955519     -0.123464
  C      -9.471008     -2.605121     -1.322172
  C      -8.865364     -3.951957     -0.924612
  C      -7.772779     -3.762229      0.145108
  C      -2.976358     -5.143295      7.142482
  C      -2.246770     -6.023244      6.128464
  C      -2.667328     -7.477728      6.426991
  C      -0.715914     -5.874545      6.318810
  C      -0.154028     -4.468895      6.108282
  C       1.378146     -4.396209      6.125807
  C       1.988982     -4.891298      7.444456
  C       3.516931     -4.782269      7.449091
  C       3.985125     -3.359348      7.136070
  C       3.383895     -2.858720      5.820564
  C       1.858022     -2.968327      5.831917
  H      -4.460616     -0.968938      1.922622
  H      -3.664244     -1.418499      0.392862
  H      -3.046825     -0.054761      1.341175
  H      -1.687990     -0.382519      3.356889
  H      -1.685924     -1.926135      4.236809
  H      -3.198750     -0.997990      4.053599
  H      -1.389890     -2.527112      0.448977
  H      -0.794158     -1.131197      1.320557
  H      -0.661340     -3.930200      2.556575
  H       0.222182     -2.490257      3.051046
  H       1.376175     -2.555756      0.752823
  H      -0.282062     -4.202851     -0.314955
  H       0.379323     -5.436698      0.758632
  H       1.694583     -5.749659     -1.179962
  H       1.686309     -4.040702     -1.611124
  H       3.486313     -3.505045     -0.182369
  H       3.918190     -5.151660     -0.633123
  H       2.758707     -5.984922      1.462731
  H       4.111308     -4.920044      1.828202
  H       1.728038     -4.546283      3.015534
  H       2.724116     -3.160650      2.580204
  H      -6.060006     -3.223950      6.261243
  H      -6.102832     -2.203425      4.797364
  H      -7.596610     -2.537423      5.692305
  H      -8.501676     -4.710176      5.962253
  H      -6.971350     -5.573516      6.241176
  H      -8.069161     -6.079646      4.930082
  H      -8.839649     -3.488642      3.813077
  H      -8.130223     -4.709959      2.774680
  H      -7.395149     -1.744614      2.965606
  H      -6.271067     -2.904091      2.255961
  H      -7.655874     -1.666212      0.623515
  H      -9.795984     -1.612670      1.994607
  H     -10.039681     -3.307754      1.578627
  H     -10.162860     -0.859631     -0.225265
  H     -11.260523     -2.234986     -0.134332
  H     -10.164567     -2.722403     -2.167622
  H      -8.662457     -1.945017     -1.678830
  H      -9.664779     -4.601534     -0.530576
  H      -8.451720     -4.472663     -1.801270
  H      -6.796729     -3.593589     -0.341020
  H      -7.672351     -4.694028      0.726477
  H      -2.715855     -5.489786      8.152036
  H      -2.687380     -4.091060      7.065523
  H      -4.067038     -5.217754      7.027675
  H      -2.146335     -8.213982      5.801246
  H      -2.430057     -7.715705      7.472876
  H      -3.750789     -7.597279      6.283781
  H      -0.489114     -6.224305      7.337598
  H      -0.197187     -6.575105      5.643884
  H      -0.541429     -3.786509      6.883963
  H      -0.512075     -4.071222      5.142311
  H       1.756875     -5.051066      5.315353
  H       1.574588     -4.285245      8.272144
  H       1.692150     -5.933326      7.639405
  H       3.915344     -5.112555      8.420945
  H       3.928468     -5.472496      6.691100
  H       5.084624     -3.317766      7.096812
  H       3.673178     -2.686214      7.954493
  H       3.689369     -1.818015      5.629331
  H       3.781997     -3.462030      4.985106
  H       1.443553     -2.625685      4.870097
  H       1.449375     -2.294072      6.607368
  N      -3.794384     -3.084327      5.200875
  H      -3.758920     -2.378735      5.939268
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655497-0MDY/orca E -5892.891373825741
  N      -3.191926     -3.330216      2.365874
  C      -3.559920     -3.924837      1.066701
  C      -3.213192     -5.395413      1.077267
  N      -3.837389     -5.996607      2.271536
  C      -5.257555     -6.329199      2.049857
  C      -5.998487     -6.175201      3.359744
  N      -5.719133     -4.851561      3.947337
  Mo     -3.821635     -4.299977      3.978335
  N      -2.637961     -5.708772      4.707237
  C      -1.989302     -6.571276      3.706168
  C      -3.057386     -7.137304      2.794571
  H      -1.434510     -7.390949      4.178598
  H      -1.250185     -5.995189      3.122085
  H      -3.728849     -7.780857      3.379199
  H      -2.635283     -7.733936      1.968023
  H      -7.071856     -6.296115      3.164638
  H      -5.714188     -6.972885      4.068417
  H      -5.668839     -5.621980      1.317796
  H      -5.362224     -7.347894      1.638545
  H      -3.021544     -3.438467      0.244185
  H      -4.635497     -3.776185      0.865708
  H      -2.124086     -5.509278      1.159302
  H      -3.546566     -5.908044      0.158686
  C      -3.491981     -1.056194      1.409124
  C      -2.554162     -1.975077      2.213654
  C      -2.273062     -1.290428      3.549362
  C      -1.204542     -2.143130      1.460561
  C      -0.166986     -3.006827      2.174325
  C       1.013300     -3.435101      1.296709
  C       0.640573     -4.494951      0.254421
  C       1.794846     -4.734188     -0.740269
  C       3.176271     -4.534443     -0.083614
  C       3.127218     -4.904985      1.399526
  C       2.171896     -3.969450      2.167960
  C      -6.641288     -2.957691      5.355774
  C      -6.948656     -4.205296      4.532222
  C      -7.661436     -5.199881      5.469182
  C      -7.890166     -3.808844      3.361734
  C      -7.341898     -2.720918      2.435465
  C      -8.068981     -2.588514      1.087726
  C      -9.579897     -2.368714      1.225393
  C     -10.204029     -1.958248     -0.123711
  C      -9.491500     -2.622793     -1.321631
  C      -8.894717     -3.971529     -0.916990
  C      -7.793780     -3.782502      0.144421
  C      -2.973880     -5.138872      7.134726
  C      -2.245414     -6.022540      6.122727
  C      -2.672442     -7.475298      6.424076
  C      -0.715177     -5.880072      6.315334
  C      -0.145262     -4.478241      6.100871
  C       1.387317     -4.413171      6.122569
  C       1.992063     -4.904570      7.445546
  C       3.520715     -4.804599      7.452509
  C       3.997370     -3.385678      7.133957
  C       3.401900     -2.888126      5.814588
  C       1.875329     -2.988828      5.823674
  H      -4.463273     -0.967856      1.916977
  H      -3.665897     -1.418529      0.387385
  H      -3.050027     -0.053155      1.334448
  H      -1.693816     -0.377866      3.351831
  H      -1.690512     -1.920581      4.232513
  H      -3.204372     -0.994352      4.047747
  H      -1.389342     -2.536905      0.450331
  H      -0.800934     -1.129271      1.308393
  H      -0.652351     -3.916480      2.570495
  H       0.220024     -2.466495      3.052512
  H       1.372628     -2.542239      0.751931
  H      -0.271968     -4.216050     -0.295324
  H       0.402473     -5.432376      0.790277
  H       1.717663     -5.754780     -1.146910
  H       1.692197     -4.051080     -1.597824
  H       3.489148     -3.481344     -0.177785
  H       3.936572     -5.128396     -0.611704
  H       2.788723     -5.950605      1.494933
  H       4.131891     -4.869044      1.846331
  H       1.748388     -4.504632      3.035097
  H       2.729644     -3.114529      2.581824
  H      -6.067887     -3.206395      6.258265
  H      -6.095081     -2.198448      4.784860
  H      -7.596421     -2.516977      5.673286
  H      -8.501891     -4.695686      5.964971
  H      -6.970214     -5.556104      6.247101
  H      -8.068750     -6.070487      4.939633
  H      -8.838976     -3.477701      3.811661
  H      -8.139630     -4.709742      2.779682
  H      -7.386462     -1.746972      2.948528
  H      -6.272887     -2.917608      2.241017
  H      -7.657742     -1.683310      0.605735
  H      -9.788888     -1.602829      1.989283
  H     -10.048455     -3.299103      1.587467
  H     -10.162829     -0.863447     -0.234054
  H     -11.271167     -2.229048     -0.126202
  H     -10.191037     -2.741041     -2.162029
  H      -8.679703     -1.972045     -1.687947
  H      -9.697286     -4.610870     -0.512707
  H      -8.491014     -4.502800     -1.791967
  H      -6.819523     -3.626045     -0.349415
  H      -7.697486     -4.710422      0.732671
  H      -2.719451     -5.487674      8.145006
  H      -2.679305     -4.087819      7.060328
  H      -4.064328     -5.208044      7.014980
  H      -2.152766     -8.216362      5.803032
  H      -2.439740     -7.710967      7.471489
  H      -3.755908     -7.590576      6.277779
  H      -0.492328     -6.226567      7.336120
  H      -0.198524     -6.586496      5.644538
  H      -0.531592     -3.790518      6.872484
  H      -0.497957     -4.083511      5.132237
  H       1.765068     -5.073806      5.316464
  H       1.579792     -4.291616      8.269144
  H       1.688845     -5.943838      7.645471
  H       3.915629     -5.132616      8.426602
  H       3.929618     -5.500669      6.698457
  H       5.097209     -3.350408      7.096885
  H       3.687441     -2.706911      7.948469
  H       3.713903     -1.850145      5.618986
  H       3.798174     -3.497836      4.982950
  H       1.464199     -2.647879      4.859763
  H       1.469246     -2.309070      6.595616
  N      -3.792192     -3.083301      5.199750
  H      -3.757638     -2.375769      5.936392
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655497-0MDY/orca E -5892.944717243924
  N      -3.198187     -3.325222      2.359367
  C      -3.576894     -3.915130      1.060171
  C      -3.233254     -5.387066      1.067419
  N      -3.849856     -5.987073      2.266004
  C      -5.271337     -6.320070      2.050227
  C      -6.005553     -6.167617      3.365060
  N      -5.722477     -4.841875      3.948839
  Mo     -3.822351     -4.296428      3.973622
  N      -2.636376     -5.704517      4.696048
  C      -1.993153     -6.565856      3.691089
  C      -3.067689     -7.129102      2.784460
  H      -1.434435     -7.385027      4.159373
  H      -1.255942     -5.992138      3.101418
  H      -3.736141     -7.772798      3.372338
  H      -2.649926     -7.726182      1.956040
  H      -7.079456     -6.294364      3.177167
  H      -5.714076     -6.964574      4.071398
  H      -5.686146     -5.611004      1.322152
  H      -5.379138     -7.337435      1.636464
  H      -3.044612     -3.429631      0.233270
  H      -4.653676     -3.766006      0.865145
  H      -2.143724     -5.503602      1.139039
  H      -3.576243     -5.898305      0.151610
  C      -3.496660     -1.053092      1.397734
  C      -2.560185     -1.970253      2.205053
  C      -2.282712     -1.282166      3.540188
  C      -1.208473     -2.140072      1.456093
  C      -0.162306     -2.979898      2.185372
  C       1.024299     -3.404544      1.313937
  C       0.667309     -4.493015      0.295836
  C       1.822130     -4.733275     -0.698404
  C       3.201807     -4.493036     -0.051620
  C       3.164872     -4.833332      1.439071
  C       2.195682     -3.899066      2.191578
  C      -6.640974     -2.932527      5.337074
  C      -6.951252     -4.190848      4.529493
  C      -7.661405     -5.175103      5.478380
  C      -7.894493     -3.803134      3.357929
  C      -7.341433     -2.732776      2.413520
  C      -8.080513     -2.609067      1.071300
  C      -9.586313     -2.364582      1.223277
  C     -10.219918     -1.964169     -0.124599
  C      -9.531341     -2.657888     -1.320229
  C      -8.951786     -4.009837     -0.901174
  C      -7.834782     -3.822292      0.143903
  C      -2.969082     -5.130497      7.119424
  C      -2.242761     -6.021301      6.111344
  C      -2.682383     -7.470629      6.418037
  C      -0.713830     -5.890915      6.308456
  C      -0.128306     -4.496701      6.086379
  C       1.404919     -4.446437      6.116241
  C       1.997869     -4.930368      7.447569
  C       3.527727     -4.848064      7.459152
  C       4.020858     -3.437182      7.129780
  C       3.436555     -2.945892      5.802932
  C       1.908781     -3.029221      5.807527
  H      -4.468085     -0.965419      1.905901
  H      -3.668560     -1.418246      0.376740
  H      -3.055792     -0.049740      1.321474
  H      -1.705084     -0.368494      3.342174
  H      -1.699243     -1.909464      4.224313
  H      -3.215198     -0.987122      4.036490
  H      -1.387699     -2.555562      0.453577
  H      -0.813618     -1.125693      1.285045
  H      -0.635013     -3.888886      2.597842
  H       0.215803     -2.420005      3.055083
  H       1.365749     -2.516577      0.750111
  H      -0.251942     -4.241241     -0.255989
  H       0.447242     -5.422650      0.852680
  H       1.762432     -5.764178     -1.081416
  H       1.703985     -4.071938     -1.570905
  H       3.494191     -3.436369     -0.169136
  H       3.971510     -5.083543     -0.569960
  H       2.845930     -5.882753      1.557516
  H       4.170509     -4.769680      1.880739
  H       1.786928     -4.422435      3.072537
  H       2.739470     -3.025024      2.583918
  H      -6.082956     -3.171513      6.251880
  H      -6.079847     -2.188768      4.760409
  H      -7.595535     -2.477307      5.635653
  H      -8.501938     -4.667006      5.970246
  H      -6.967623     -5.521685      6.258526
  H      -8.067655     -6.052187      4.958390
  H      -8.837325     -3.456253      3.808622
  H      -8.157758     -4.709112      2.789689
  H      -7.369547     -1.752085      2.914717
  H      -6.276609     -2.944431      2.212033
  H      -7.661647     -1.717603      0.570949
  H      -9.774576     -1.584141      1.977884
  H     -10.064865     -3.282166      1.604428
  H     -10.162530     -0.871907     -0.252018
  H     -11.291183     -2.217822     -0.110896
  H     -10.242435     -2.777996     -2.150649
  H      -8.713572     -2.025784     -1.705365
  H      -9.760090     -4.628775     -0.476961
  H      -8.567657     -4.561675     -1.772275
  H      -6.864438     -3.689873     -0.364634
  H      -7.746365     -4.742225      0.745810
  H      -2.726675     -5.483816      8.131037
  H      -2.663620     -4.081835      7.050224
  H      -4.058926     -5.189326      6.989914
  H      -2.165436     -8.220948      5.806093
  H      -2.458500     -7.701811      7.468330
  H      -3.765786     -7.577593      6.265750
  H      -0.498680     -6.230931      7.333090
  H      -0.201304     -6.608702      5.645813
  H      -0.512396     -3.798603      6.849992
  H      -0.470652     -4.107860      5.112652
  H       1.780599     -5.118342      5.318729
  H       1.589923     -4.303986      8.263066
  H       1.682199     -5.964047      7.657215
  H       3.915868     -5.171501      8.437575
  H       3.931347     -5.555493      6.712888
  H       5.121243     -3.414209      7.097023
  H       3.715012     -2.747438      7.936548
  H       3.761280     -1.913420      5.598778
  H       3.829099     -3.568083      4.978870
  H       1.504126     -2.691730      4.839551
  H       1.507838     -2.338743      6.572527
  N      -3.787602     -3.081356      5.197733
  H      -3.754623     -2.370569      5.931145
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655497-0MDY/orca E -5892.944877598091
  N      -3.191647     -3.329607      2.351230
  C      -3.563753     -3.925280      1.053226
  C      -3.217571     -5.396140      1.065774
  N      -3.835485     -5.993708      2.264789
  C      -5.256639     -6.327627      2.049051
  C      -5.992129     -6.172574      3.362676
  N      -5.711773     -4.845832      3.945097
  Mo     -3.813156     -4.296309      3.969138
  N      -2.626944     -5.703790      4.693091
  C      -1.979513     -6.565493      3.690949
  C      -3.052017     -7.133479      2.785174
  H      -1.419681     -7.381920      4.162954
  H      -1.243215     -5.991060      3.101126
  H      -3.719462     -7.777348      3.374011
  H      -2.632959     -7.730713      1.957486
  H      -7.065844     -6.299984      3.174170
  H      -5.700657     -6.967712      4.071126
  H      -5.670959     -5.619732      1.319398
  H      -5.363812     -7.345740      1.637000
  H      -3.027830     -3.441671      0.227473
  H      -4.639703     -3.777802      0.853296
  H      -2.127972     -5.509865      1.140965
  H      -3.556999     -5.910704      0.150442
  C      -3.494516     -1.058642      1.384530
  C      -2.557328     -1.972959      2.194901
  C      -2.283957     -1.283183      3.529660
  C      -1.204372     -2.142744      1.448314
  C      -0.165208     -2.996328      2.172237
  C       1.017792     -3.426638      1.298874
  C       0.649777     -4.498677      0.267412
  C       1.804425     -4.742264     -0.726038
  C       3.185245     -4.528730     -0.072245
  C       3.138690     -4.885438      1.414323
  C       2.179707     -3.946835      2.174357
  C      -6.629741     -2.943988      5.343628
  C      -6.940187     -4.198225      4.530121
  C      -7.647402     -5.187979      5.475330
  C      -7.886151     -3.806335      3.362107
  C      -7.337573     -2.728088      2.424285
  C      -8.077534     -2.596334      1.083270
  C      -9.584398     -2.359464      1.236668
  C     -10.219264     -1.950246     -0.107974
  C      -9.527147     -2.630148     -1.309479
  C      -8.941522     -3.983146     -0.902465
  C      -7.826021     -3.799753      0.144831
  C      -2.974665     -5.145575      7.120793
  C      -2.239993     -6.025167      6.108736
  C      -2.671211     -7.479331      6.401546
  C      -0.712625     -5.886076      6.311213
  C      -0.138841     -4.484872      6.102779
  C       1.393711     -4.421159      6.133899
  C       1.990289     -4.914772      7.459908
  C       3.519264     -4.817683      7.474150
  C       3.999165     -3.398537      7.160952
  C       3.411250     -2.898181      5.839135
  C       1.884442     -2.996309      5.841127
  H      -4.468497     -0.974293      1.888222
  H      -3.661123     -1.423295      0.362573
  H      -3.056508     -0.053873      1.310665
  H      -1.713056     -0.365511      3.331055
  H      -1.695506     -1.906622      4.213317
  H      -3.218457     -0.995035      4.026640
  H      -1.383728     -2.547965      0.441504
  H      -0.803191     -1.129271      1.286660
  H      -0.646431     -3.904087      2.577743
  H       0.218197     -2.445780      3.045768
  H       1.372148     -2.537010      0.745769
  H      -0.264344     -4.228891     -0.284399
  H       0.415883     -5.431591      0.813031
  H       1.732102     -5.767417     -1.122049
  H       1.697891     -4.068582     -1.590530
  H       3.492729     -3.474975     -0.176725
  H       3.948331     -5.123944     -0.594945
  H       2.804649     -5.931581      1.519417
  H       4.143476     -4.840906      1.860169
  H       1.760515     -4.475611      3.047248
  H       2.733690     -3.084928      2.579224
  H      -6.064642     -3.186766      6.253130
  H      -6.074918     -2.194480      4.768397
  H      -7.584095     -2.494294      5.651109
  H      -8.486973     -4.682854      5.971885
  H      -6.951911     -5.538652      6.251959
  H      -8.054590     -6.062286      4.951488
  H      -8.829610     -3.465087      3.815941
  H      -8.147343     -4.709582      2.788925
  H      -7.368447     -1.751214      2.932757
  H      -6.272228     -2.934743      2.220511
  H      -7.662448     -1.698706      0.590776
  H      -9.776274     -1.586405      1.997878
  H     -10.059201     -3.282321      1.609667
  H     -10.166869     -0.856667     -0.225706
  H     -11.289348     -2.208921     -0.097012
  H     -10.237262     -2.745982     -2.141317
  H      -8.712122     -1.990841     -1.688443
  H      -9.747106     -4.609634     -0.484233
  H      -8.554503     -4.525320     -1.778308
  H      -6.856186     -3.657793     -0.362086
  H      -7.733271     -4.724568      0.738245
  H      -2.734011     -5.505291      8.130623
  H      -2.673648     -4.095190      7.060197
  H      -4.063669     -5.208566      6.987074
  H      -2.151009     -8.220286      5.780778
  H      -2.444455     -7.719864      7.449197
  H      -3.754228     -7.590784      6.249510
  H      -0.498085     -6.233121      7.333653
  H      -0.192163     -6.593757      5.644106
  H      -0.529206     -3.797933      6.873236
  H      -0.485133     -4.089202      5.132819
  H       1.776068     -5.080557      5.329001
  H       1.575453     -4.301654      8.282015
  H       1.684152     -5.953691      7.657436
  H       3.909478     -5.148377      8.449285
  H       3.930488     -5.512708      6.720422
  H       5.099278     -3.364458      7.129624
  H       3.685816     -2.720875      7.975050
  H       3.726088     -1.860427      5.646711
  H       3.810705     -3.507363      5.008639
  H       1.477810     -2.652178      4.876388
  H       1.476250     -2.318091      6.613261
  N      -3.776868     -3.078319      5.189271
  H      -3.739966     -2.369007      5.923241
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655497-0MDY/orca E -5892.944898939798
  N      -3.184227     -3.326822      2.381302
  C      -3.552279     -3.915198      1.079776
  C      -3.208496     -5.386641      1.084504
  N      -3.835567     -5.990613      2.276115
  C      -5.255393     -6.321935      2.050626
  C      -5.998351     -6.169747      3.359444
  N      -5.720127     -4.846761      3.949119
  Mo     -3.821799     -4.298138      3.989757
  N      -2.639312     -5.710280      4.712427
  C      -1.989094     -6.569932      3.709156
  C      -3.056757     -7.133399      2.795657
  H      -1.435337     -7.390774      4.180841
  H      -1.249163     -5.993576      3.126703
  H      -3.728417     -7.778726      3.378165
  H      -2.634392     -7.727345      1.967216
  H      -7.071490     -6.291122      3.163535
  H      -5.714155     -6.968108      4.067473
  H      -5.664557     -5.611719      1.319981
  H      -5.360242     -7.339079      1.635737
  H      -3.012126     -3.426270      0.259783
  H      -4.627384     -3.764025      0.878536
  H      -2.119710     -5.502665      1.167325
  H      -3.542142     -5.894840      0.163552
  C      -3.475875     -1.044967      1.439206
  C      -2.540679     -1.973402      2.235676
  C      -2.254157     -1.299181      3.575437
  C      -1.193625     -2.143956      1.478357
  C      -0.161777     -3.026705      2.177857
  C       1.014474     -3.450633      1.292865
  C       0.631988     -4.487874      0.231515
  C       1.784597     -4.721434     -0.766313
  C       3.167385     -4.547082     -0.105321
  C       3.113172     -4.943593      1.370908
  C       2.167008     -4.012009      2.155105
  C      -6.642715     -2.952665      5.355527
  C      -6.949903     -4.201038      4.532849
  C      -7.662334     -5.195172      5.469944
  C      -7.890836     -3.806338      3.361436
  C      -7.343074     -2.718652      2.434728
  C      -8.066769     -2.589803      1.084847
  C      -9.579110     -2.376674      1.217876
  C     -10.201249     -1.970025     -0.133379
  C      -9.481654     -2.631481     -1.328842
  C      -8.879941     -3.977342     -0.921815
  C      -7.782831     -3.782397      0.142458
  C      -2.976730     -5.152093      7.143520
  C      -2.246279     -6.028629      6.126342
  C      -2.668871     -7.484255      6.418940
  C      -0.716634     -5.881548      6.316982
  C      -0.153361     -4.476810      6.102383
  C       1.378619     -4.403670      6.123947
  C       1.985971     -4.885898      7.448960
  C       3.514141     -4.777718      7.455108
  C       3.983154     -3.357685      7.129703
  C       3.384613     -2.869735      5.808140
  C       1.858663     -2.978246      5.818407
  H      -4.447274     -0.958909      1.947122
  H      -3.650020     -1.397510      0.414094
  H      -3.031056     -0.042581      1.374045
  H      -1.670359     -0.388431      3.383150
  H      -1.674259     -1.937493      4.253492
  H      -3.183728     -1.001504      4.076478
  H      -1.384530     -2.524221      0.463903
  H      -0.780678     -1.132360      1.336456
  H      -0.654271     -3.938532      2.559831
  H       0.230488     -2.503029      3.063947
  H       1.382565     -2.551721      0.764248
  H      -0.276732     -4.189285     -0.314168
  H       0.383097     -5.431960      0.750453
  H       1.697673     -5.734070     -1.190453
  H       1.689562     -4.022608     -1.611963
  H       3.490765     -3.495630     -0.180429
  H       3.922160     -5.139169     -0.643334
  H       2.763217     -5.987042      1.447017
  H       4.117685     -4.926349      1.819084
  H       1.737306     -4.558624      3.012008
  H       2.733047     -3.170293      2.584550
  H      -6.070158     -3.200754      6.258839
  H      -6.095212     -2.194697      4.784237
  H      -7.597802     -2.511201      5.672175
  H      -8.504422     -4.691794      5.963835
  H      -6.971762     -5.549431      6.249151
  H      -8.067122     -6.067033      4.940595
  H      -8.840004     -3.474901      3.810569
  H      -8.140280     -4.707941      2.780644
  H      -7.391693     -1.744285      2.946664
  H      -6.273042     -2.912305      2.243507
  H      -7.658215     -1.682855      0.603889
  H      -9.793639     -1.611084      1.980473
  H     -10.044706     -3.308884      1.579013
  H     -10.165159     -0.875099     -0.244108
  H     -11.266953     -2.246281     -0.139105
  H     -10.177829     -2.753360     -2.171484
  H      -8.671709     -1.976897     -1.692275
  H      -9.680837     -4.619759     -0.519181
  H      -8.471474     -4.507300     -1.795321
  H      -6.808488     -3.620794     -0.349531
  H      -7.682859     -4.709390      0.731180
  H      -2.720104     -5.505045      8.151839
  H      -2.685344     -4.099984      7.073804
  H      -4.066965     -5.224531      7.023954
  H      -2.148182     -8.219893      5.792171
  H      -2.434441     -7.726159      7.464605
  H      -3.752202     -7.601013      6.272762
  H      -0.491258     -6.228058      7.337275
  H      -0.197731     -6.584784      5.644804
  H      -0.543470     -3.790922      6.873552
  H      -0.508455     -4.084431      5.133265
  H       1.760164     -5.065480      5.320700
  H       1.570771     -4.271057      8.269644
  H       1.688205     -5.925792      7.653763
  H       3.910961     -5.099021      8.430636
  H       3.926602     -5.475003      6.704155
  H       5.082757     -3.316723      7.091941
  H       3.669850     -2.676729      7.941073
  H       3.691139     -1.831112      5.607365
  H       3.783747     -3.481630      4.979456
  H       1.445712     -2.643770      4.852919
  H       1.449510     -2.297194      6.587561
  N      -3.793424     -3.085982      5.214815
  H      -3.761046     -2.379774      5.952549
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655497-0MDY/orca E -5892.944918274348
  N      -3.186740     -3.326443      2.366259
  C      -3.557148     -3.918122      1.066724
  C      -3.212456     -5.389277      1.074483
  N      -3.834945     -5.990336      2.269765
  C      -5.255461     -6.322698      2.049392
  C      -5.994252     -6.168799      3.360651
  N      -5.715207     -4.843945      3.946369
  Mo     -3.816560     -4.295379      3.979567
  N      -2.631908     -5.705814      4.701439
  C      -1.983170     -6.565739      3.697896
  C      -3.053552     -7.131739      2.788753
  H      -1.426230     -7.384478      4.169416
  H      -1.245590     -5.989681      3.111930
  H      -3.722638     -7.776567      3.374700
  H      -2.633358     -7.726862      1.960098
  H      -7.067815     -6.292950      3.168986
  H      -5.706122     -6.965299      4.069113
  H      -5.667166     -5.613334      1.319459
  H      -5.361622     -7.340250      1.635862
  H      -3.019110     -3.431446      0.244080
  H      -4.632722     -3.768471      0.866694
  H      -2.123286     -5.504289      1.153451
  H      -3.549225     -5.900163      0.156175
  C      -3.483935     -1.050171      1.411339
  C      -2.547791     -1.971461      2.215118
  C      -2.267045     -1.289243      3.552124
  C      -1.198434     -2.142432      1.462549
  C      -0.163227     -3.011677      2.173659
  C       1.015210     -3.440906      1.293950
  C       0.637862     -4.495203      0.247616
  C       1.790885     -4.736006     -0.748133
  C       3.173265     -4.544199     -0.091026
  C       3.122658     -4.920523      1.390620
  C       2.171884     -3.983541      2.162800
  C      -6.634928     -2.946147      5.349356
  C      -6.943869     -4.197564      4.531597
  C      -7.652687     -5.189545      5.473536
  C      -7.888638     -3.805373      3.362519
  C      -7.342423     -2.721636      2.430081
  C      -8.074134     -2.592868      1.084458
  C      -9.584386     -2.371283      1.227044
  C     -10.213355     -1.964921     -0.121187
  C      -9.505358     -2.633824     -1.319495
  C      -8.908655     -3.981919     -0.912374
  C      -7.803127     -3.789985      0.143776
  C      -2.974125     -5.151980      7.132821
  C      -2.241942     -6.027570      6.115749
  C      -2.668081     -7.483100      6.405231
  C      -0.713041     -5.884167      6.311882
  C      -0.145895     -4.479917      6.104423
  C       1.386223     -4.410064      6.131108
  C       1.988245     -4.902027      7.455043
  C       3.516714     -4.797900      7.466292
  C       3.989972     -3.376771      7.152011
  C       3.396711     -2.878568      5.831832
  C       1.870410     -2.983471      5.836903
  H      -4.457186     -0.965630      1.916067
  H      -3.653285     -1.408194      0.387391
  H      -3.042813     -0.046382      1.342851
  H      -1.688922     -0.375629      3.356283
  H      -1.683468     -1.920654      4.233242
  H      -3.198947     -0.995410      4.050895
  H      -1.384821     -2.535033      0.451991
  H      -0.790540     -1.130223      1.310598
  H      -0.651117     -3.920788      2.567831
  H       0.226167     -2.474725      3.052983
  H       1.377582     -2.547173      0.752761
  H      -0.273134     -4.209440     -0.301173
  H       0.394916     -5.433258      0.780136
  H       1.709520     -5.755025     -1.157872
  H       1.690952     -4.049742     -1.603450
  H       3.490368     -3.492006     -0.181070
  H       3.931055     -5.139277     -0.621463
  H       2.778729     -5.964785      1.481390
  H       4.127479     -4.891339      1.837526
  H       1.746639     -4.520577      3.027935
  H       2.733523     -3.132566      2.579657
  H      -6.063675     -3.191368      6.254273
  H      -6.085671     -2.191712      4.775124
  H      -7.589428     -2.501715      5.663694
  H      -8.493558     -4.685546      5.968911
  H      -6.959181     -5.541374      6.251295
  H      -8.058428     -6.063054      4.947495
  H      -8.835080     -3.470204      3.814637
  H      -8.143107     -4.708206      2.785779
  H      -7.384221     -1.746035      2.940271
  H      -6.274258     -2.919718      2.232865
  H      -7.664133     -1.689493      0.598107
  H      -9.789592     -1.602332      1.988844
  H     -10.052644     -3.299909      1.593906
  H     -10.171807     -0.870530     -0.235324
  H     -11.280610     -2.235170     -0.119016
  H     -10.207831     -2.754291     -2.157101
  H      -8.694147     -1.984872     -1.690131
  H      -9.710593     -4.618247     -0.502178
  H      -8.509308     -4.517036     -1.786967
  H      -6.831354     -3.635420     -0.355556
  H      -7.704402     -4.715757      0.734663
  H      -2.724523     -5.510352      8.140972
  H      -2.678126     -4.100636      7.069373
  H      -4.063861     -5.219699      7.006856
  H      -2.148219     -8.219345      5.778568
  H      -2.436010     -7.727091      7.450936
  H      -3.751436     -7.597099      6.257172
  H      -0.492255     -6.233861      7.332102
  H      -0.193020     -6.586923      5.639823
  H      -0.536853     -3.796479      6.877444
  H      -0.497185     -4.083166      5.136061
  H       1.768977     -5.067595      5.324845
  H       1.572271     -4.291235      8.278337
  H       1.687168     -5.942420      7.652442
  H       3.910057     -5.126810      8.440711
  H       3.929559     -5.491043      6.711737
  H       5.089799     -3.338086      7.117974
  H       3.675647     -2.700616      7.966976
  H       3.706405     -1.839371      5.639002
  H       3.796955     -3.485841      5.000310
  H       1.460871     -2.641276      4.872781
  H       1.460774     -2.306858      6.609693
  N      -3.783615     -3.080813      5.202623
  H      -3.748776     -2.373379      5.938662
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655497-0MDY/orca E -5892.944920328054
  N      -3.185811     -3.327239      2.366384
  C      -3.556913     -3.918043      1.066618
  C      -3.212877     -5.389396      1.073499
  N      -3.835168     -5.990705      2.268853
  C      -5.255849     -6.322732      2.048670
  C      -5.994208     -6.168902      3.360209
  N      -5.714968     -4.843912      3.945666
  Mo     -3.816003     -4.296432      3.979375
  N      -2.631305     -5.707118      4.700172
  C      -1.982927     -6.566690      3.696107
  C      -3.053710     -7.132465      2.787232
  H      -1.425656     -7.385430      4.167229
  H      -1.245682     -5.990394      3.109960
  H      -3.722587     -7.777392      3.373318
  H      -2.633924     -7.727411      1.958245
  H      -7.067871     -6.293247      3.169242
  H      -5.705610     -6.965336      4.068549
  H      -5.667564     -5.612994      1.319118
  H      -5.362311     -7.340123      1.634831
  H      -3.018966     -3.431178      0.244059
  H      -4.632504     -3.767939      0.866948
  H      -2.123715     -5.504921      1.151923
  H      -3.550320     -5.899757      0.155155
  C      -3.481282     -1.049772      1.413267
  C      -2.545855     -1.972525      2.216269
  C      -2.265083     -1.291799      3.554018
  C      -1.196328     -2.143555      1.464033
  C      -0.161749     -3.013812      2.174813
  C       1.016971     -3.442487      1.295192
  C       0.639663     -4.495266      0.247312
  C       1.793130     -4.735545     -0.748067
  C       3.175248     -4.544987     -0.090064
  C       3.123746     -4.923109      1.391096
  C       2.173008     -3.986633      2.163937
  C      -6.633911     -2.945616      5.348334
  C      -6.943360     -4.197251      4.531100
  C      -7.652001     -5.188925      5.473487
  C      -7.888543     -3.804849      3.362401
  C      -7.341774     -2.722214      2.428992
  C      -8.074585     -2.593121      1.084034
  C      -9.584265     -2.368597      1.228062
  C     -10.213969     -1.962231     -0.119835
  C      -9.508471     -2.633443     -1.318333
  C      -8.913962     -3.982342     -0.910652
  C      -7.806828     -3.791522      0.144017
  C      -2.974762     -5.154101      7.131245
  C      -2.241639     -6.029283      6.114483
  C      -2.667135     -7.485068      6.403772
  C      -0.712907     -5.884790      6.311140
  C      -0.146830     -4.480130      6.103375
  C       1.385181     -4.408727      6.130800
  C       1.987207     -4.898886      7.455409
  C       3.515575     -4.793190      7.467056
  C       3.987473     -3.371834      7.151690
  C       3.394104     -2.875368      5.830892
  C       1.867911     -2.981855      5.835619
  H      -4.454940     -0.965972      1.917366
  H      -3.649846     -1.405963      0.388567
  H      -3.039982     -0.045919      1.346872
  H      -1.686401     -0.378303      3.359249
  H      -1.682030     -1.924232      4.234587
  H      -3.196976     -0.998022      4.052867
  H      -1.382601     -2.535435      0.453193
  H      -0.787827     -1.131460      1.312844
  H      -0.650159     -3.923188      2.567781
  H       0.227405     -2.477929      3.054918
  H       1.379983     -2.548234      0.755286
  H      -0.270816     -4.208208     -0.301667
  H       0.395771     -5.433834      0.778514
  H       1.711575     -5.754135     -1.158846
  H       1.693933     -4.048404     -1.602770
  H       3.492718     -3.492775     -0.178665
  H       3.933105     -5.139662     -0.620862
  H       2.779272     -5.967326      1.480405
  H       4.128354     -4.894951      1.838556
  H       1.747174     -4.524474      3.028246
  H       2.734831     -3.136373      2.582033
  H      -6.063432     -3.190825      6.253738
  H      -6.083624     -2.191957      4.774035
  H      -7.588224     -2.500234      5.661899
  H      -8.492904     -4.684873      5.968773
  H      -6.958357     -5.540394      6.251297
  H      -8.057652     -6.062705      4.947771
  H      -8.834225     -3.468307      3.815094
  H      -8.144669     -4.707704      2.786421
  H      -7.381856     -1.746354      2.938832
  H      -6.274022     -2.921736      2.230957
  H      -7.663456     -1.690873      0.596551
  H      -9.787169     -1.598585      1.989411
  H     -10.053878     -3.296024      1.596245
  H     -10.170572     -0.868012     -0.234960
  H     -11.281705     -2.230569     -0.116275
  H     -10.212015     -2.753243     -2.155135
  H      -8.696364     -1.986348     -1.690262
  H      -9.716714     -4.616632     -0.498875
  H      -8.516701     -4.519127     -1.785176
  H      -6.835403     -3.639120     -0.356690
  H      -7.709050     -4.716991      0.735549
  H      -2.725913     -5.512768      8.139464
  H      -2.678959     -4.102627      7.068277
  H      -4.064381     -5.221971      7.004380
  H      -2.146813     -8.221052      5.777188
  H      -2.435170     -7.729045      7.449506
  H      -3.750410     -7.599565      6.255500
  H      -0.492229     -6.233927      7.331571
  H      -0.192116     -6.587401      5.639498
  H      -0.538905     -3.796674      6.875828
  H      -0.497956     -4.084216      5.134665
  H       1.769037     -5.066505      5.325260
  H       1.570353     -4.287708      8.277975
  H       1.687098     -5.939387      7.653682
  H       3.908967     -5.120876      8.441871
  H       3.929357     -5.486539      6.713195
  H       5.087273     -3.332031      7.117977
  H       3.672169     -2.695305      7.965973
  H       3.702805     -1.836025      5.637250
  H       3.795189     -3.482970      5.000012
  H       1.458213     -2.640793      4.871130
  H       1.457368     -2.305114      6.607824
  N      -3.782401     -3.082443      5.203027
  H      -3.747702     -2.374933      5.939001
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655497-0MDY/orca E -5892.944921383495
  N      -3.184912     -3.325846      2.368588
  C      -3.556902     -3.914982      1.068394
  C      -3.213670     -5.386556      1.073454
  N      -3.835921     -5.988739      2.268518
  C      -5.256744     -6.320232      2.048176
  C      -5.994794     -6.166833      3.359928
  N      -5.715444     -4.841859      3.945438
  Mo     -3.816011     -4.295904      3.980810
  N      -2.631045     -5.707240      4.699505
  C      -1.983033     -6.565707      3.694245
  C      -3.054342     -7.131070      2.785632
  H      -1.425206     -7.384567      4.164534
  H      -1.246467     -5.988568      3.108136
  H      -3.722861     -7.776321      3.371777
  H      -2.635128     -7.725442      1.955957
  H      -7.068565     -6.291197      3.169586
  H      -5.705812     -6.963377      4.067988
  H      -5.668286     -5.609698      1.319280
  H      -5.363532     -7.337273      1.633604
  H      -3.019039     -3.427414      0.246174
  H      -4.632525     -3.764229      0.869353
  H      -2.124537     -5.502744      1.151336
  H      -3.551855     -5.895763      0.154769
  C      -3.478362     -1.047085      1.417889
  C      -2.543638     -1.971615      2.219701
  C      -2.261813     -1.292499      3.558067
  C      -1.194660     -2.143312      1.466758
  C      -0.160016     -3.014104      2.176826
  C       1.018116     -3.442868      1.296441
  C       0.639906     -4.495160      0.248387
  C       1.792846     -4.735840     -0.747524
  C       3.175349     -4.545450     -0.090326
  C       3.124634     -4.923984      1.390764
  C       2.174550     -3.987481      2.164383
  C      -6.633614     -2.942234      5.346379
  C      -6.943524     -4.194769      4.530674
  C      -7.651947     -5.185380      5.474346
  C      -7.889209     -3.803441      3.361972
  C      -7.341941     -2.722904      2.426406
  C      -8.075337     -2.595400      1.081670
  C      -9.584621     -2.368543      1.226306
  C     -10.214862     -1.964265     -0.121985
  C      -9.511004     -2.638781     -1.319592
  C      -8.918093     -3.987661     -0.909477
  C      -7.809746     -3.795946      0.143742
  C      -2.974493     -5.157272      7.131497
  C      -2.241351     -6.031007      6.113438
  C      -2.666425     -7.487214      6.400964
  C      -0.712533     -5.886377      6.309951
  C      -0.146856     -4.481402      6.102703
  C       1.385058     -4.409247      6.130420
  C       1.987199     -4.898364      7.455356
  C       3.515519     -4.791938      7.467014
  C       3.986745     -3.370511      7.150880
  C       3.393143     -2.874968      5.829825
  C       1.866996     -2.982232      5.834586
  H      -4.452503     -0.964317      1.921235
  H      -3.646035     -1.400900      0.392219
  H      -3.036880     -0.043139      1.354199
  H      -1.681813     -0.379676      3.364107
  H      -1.679712     -1.926509      4.237954
  H      -3.193341     -0.997943      4.057164
  H      -1.381959     -2.535296      0.456135
  H      -0.785621     -1.131488      1.315190
  H      -0.648658     -3.923421      2.569678
  H       0.229826     -2.478651      3.056881
  H       1.381015     -2.548518      0.756612
  H      -0.270586     -4.207336     -0.300166
  H       0.395611     -5.433729      0.779402
  H       1.710938     -5.754526     -1.157997
  H       1.693312     -4.048878     -1.602331
  H       3.492729     -3.493203     -0.178829
  H       3.932875     -5.140007     -0.621723
  H       2.779919     -5.968137      1.479952
  H       4.129494     -4.896193      1.837678
  H       1.749161     -4.525398      3.028844
  H       2.736865     -3.137436      2.582247
  H      -6.063537     -3.186746      6.252220
  H      -6.082460     -2.189767      4.771294
  H      -7.587684     -2.495805      5.659140
  H      -8.493141     -4.680997      5.968804
  H      -6.958282     -5.535530      6.252737
  H      -8.057116     -6.060074      4.949753
  H      -8.834128     -3.465090      3.814903
  H      -8.146918     -4.707009      2.787807
  H      -7.380927     -1.746190      2.934706
  H      -6.274453     -2.923707      2.228262
  H      -7.663359     -1.694602      0.592227
  H      -9.785844     -1.596575      1.986115
  H     -10.055216     -3.294536      1.596841
  H     -10.170344     -0.870339     -0.239441
  H     -11.282878     -2.231469     -0.117080
  H     -10.215201     -2.759296     -2.155737
  H      -8.698200     -1.993521     -1.693181
  H      -9.721428     -4.619780     -0.495508
  H      -8.522373     -4.527002     -1.783121
  H      -6.838741     -3.645503     -0.358387
  H      -7.712289     -4.720353      0.736965
  H      -2.725881     -5.517658      8.139153
  H      -2.678488     -4.105780      7.070144
  H      -4.064106     -5.224707      7.004304
  H      -2.146422     -8.222200      5.772939
  H      -2.433755     -7.732682      7.446188
  H      -3.749783     -7.601632      6.253215
  H      -0.491549     -6.235949      7.330161
  H      -0.191735     -6.588473      5.637769
  H      -0.539472     -3.798350      6.875226
  H      -0.497930     -4.085468      5.134015
  H       1.769454     -5.067189      5.325282
  H       1.570048     -4.286799      8.277486
  H       1.687537     -5.938876      7.654224
  H       3.909022     -5.118883      8.442031
  H       3.929649     -5.485471      6.713512
  H       5.086522     -3.330209      7.117133
  H       3.671084     -2.693721      7.964814
  H       3.701344     -1.835571      5.635693
  H       3.794482     -3.482822      4.999253
  H       1.457110     -2.641756      4.869951
  H       1.456121     -2.305415      6.606555
  N      -3.781937     -3.083163      5.205742
  H      -3.747871     -2.375698      5.941806
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655497-0MDY/orca E -5892.944921767374
  N      -3.183830     -3.321860      2.370107
  C      -3.557503     -3.909075      1.069603
  C      -3.215016     -5.380850      1.072368
  N      -3.836603     -5.984174      2.267321
  C      -5.257639     -6.315158      2.047420
  C      -5.994806     -6.162294      3.359712
  N      -5.715324     -4.837157      3.944878
  Mo     -3.815306     -4.292937      3.981736
  N      -2.629785     -5.705098      4.697511
  C      -1.982338     -6.562016      3.690510
  C      -3.054528     -7.127045      2.782607
  H      -1.423447     -7.380868      4.159512
  H      -1.247043     -5.983517      3.104214
  H      -3.722323     -7.772710      3.369120
  H      -2.636255     -7.720699      1.951954
  H      -7.068752     -6.286870      3.170507
  H      -5.704975     -6.958795      4.067464
  H      -5.669333     -5.603684      1.319489
  H      -5.364934     -7.331803      1.632071
  H      -3.020245     -3.420662      0.247489
  H      -4.633272     -3.757666      0.871871
  H      -2.125883     -5.497652      1.149138
  H      -3.554398     -5.888721      0.153408
  C      -3.474652     -1.041872      1.421306
  C      -2.541060     -1.968272      2.222329
  C      -2.258380     -1.290714      3.561324
  C      -1.192475     -2.141102      1.469061
  C      -0.158381     -3.012976      2.178641
  C       1.019300     -3.442197      1.297828
  C       0.640057     -4.493280      0.248925
  C       1.792856     -4.734709     -0.747010
  C       3.175513     -4.545473     -0.089857
  C       3.124622     -4.925139      1.390934
  C       2.175318     -3.988462      2.165308
  C      -6.633073     -2.935285      5.342747
  C      -6.943045     -4.189740      4.529962
  C      -7.650066     -5.178835      5.476217
  C      -7.890340     -3.801412      3.361462
  C      -7.343852     -2.724131      2.421672
  C      -8.079084     -2.600422      1.077626
  C      -9.587954     -2.371733      1.223936
  C     -10.220253     -1.971834     -0.124723
  C      -9.518696     -2.650831     -1.321145
  C      -8.926329     -3.998837     -0.907313
  C      -7.815871     -3.804202      0.143115
  C      -2.972838     -5.158887      7.130595
  C      -2.240276     -6.031311      6.110919
  C      -2.666198     -7.487709      6.396011
  C      -0.711272     -5.887980      6.307815
  C      -0.144552     -4.483097      6.102233
  C       1.387315     -4.411809      6.131586
  C       1.987696     -4.901673      7.457036
  C       3.516075     -4.796346      7.470336
  C       3.988598     -3.375130      7.155150
  C       3.396696     -2.878679      5.833665
  C       1.870456     -2.984940      5.836775
  H      -4.449607     -0.960288      1.923258
  H      -3.640752     -1.393115      0.394483
  H      -3.033013     -0.037800      1.360825
  H      -1.676747     -0.378761      3.368251
  H      -1.677626     -1.926466      4.240753
  H      -3.189624     -0.995113      4.060341
  H      -1.380649     -2.533087      0.458610
  H      -0.782465     -1.129696      1.317325
  H      -0.647800     -3.922058      2.571095
  H       0.232104     -2.478255      3.058823
  H       1.382908     -2.547718      0.758685
  H      -0.269913     -4.203763     -0.299585
  H       0.394383     -5.431910      0.779190
  H       1.710251     -5.753330     -1.157501
  H       1.693812     -4.047625     -1.601773
  H       3.493366     -3.493304     -0.177576
  H       3.932670     -5.140032     -0.621770
  H       2.779010     -5.969071      1.479269
  H       4.129512     -4.898515      1.837842
  H       1.749563     -4.526732      3.029368
  H       2.738394     -3.139196      2.583722
  H      -6.062652     -3.177863      6.248885
  H      -6.081876     -2.184225      4.765823
  H      -7.587008     -2.488156      5.654861
  H      -8.491840     -4.674308      5.969547
  H      -6.955828     -5.526202      6.255340
  H      -8.054123     -6.055378      4.953824
  H      -8.834202     -3.460955      3.815001
  H      -8.149860     -4.706605      2.790678
  H      -7.381694     -1.745855      2.927072
  H      -6.276747     -2.926095      2.222801
  H      -7.667122     -1.701549      0.584646
  H      -9.787110     -1.596778      1.981237
  H     -10.058729     -3.295945      1.598661
  H     -10.175467     -0.878348     -0.246072
  H     -11.288356     -2.238624     -0.117119
  H     -10.224184     -2.773498     -2.155883
  H      -8.705846     -2.007462     -1.697872
  H      -9.729534     -4.628595     -0.489521
  H      -8.532693     -4.541741     -1.779683
  H      -6.845916     -3.655762     -0.361630
  H      -7.717534     -4.726707      0.739090
  H      -2.725004     -5.521804      8.137525
  H      -2.675630     -4.107624      7.071476
  H      -4.062485     -5.224777      7.002815
  H      -2.147429     -8.221843      5.765982
  H      -2.432718     -7.735477      7.440512
  H      -3.749795     -7.600962      6.249075
  H      -0.490646     -6.238766      7.327686
  H      -0.190883     -6.589650      5.634880
  H      -0.537605     -3.800597      6.875010
  H      -0.494476     -4.086209      5.133525
  H       1.772267     -5.069726      5.326695
  H       1.570160     -4.289894      8.278809
  H       1.687025     -5.942006      7.655332
  H       3.908309     -5.123822      8.445680
  H       3.930501     -5.489907      6.717025
  H       5.088434     -3.335595      7.122508
  H       3.672546     -2.698419      7.968999
  H       3.705812     -1.839419      5.640275
  H       3.798438     -3.486542      5.003302
  H       1.461836     -2.643777      4.871871
  H       1.459227     -2.308204      6.608629
  N      -3.780149     -3.081702      5.208184
  H      -3.746559     -2.374343      5.944394
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655497-0MDY/orca E -5892.944922083016
  N      -3.183433     -3.320240      2.370973
  C      -3.557645     -3.906775      1.070305
  C      -3.215427     -5.378597      1.072242
  N      -3.836791     -5.982387      2.267068
  C      -5.257925     -6.313072      2.047388
  C      -5.994704     -6.160563      3.359935
  N      -5.715126     -4.835362      3.944981
  Mo     -3.814945     -4.291731      3.982359
  N      -2.629391     -5.704341      4.697083
  C      -1.982136     -6.560684      3.689472
  C      -3.054616     -7.125446      2.781729
  H      -1.422896     -7.379605      4.157933
  H      -1.247320     -5.981593      3.103171
  H      -3.722265     -7.771203      3.368307
  H      -2.636654     -7.718880      1.950761
  H      -7.068700     -6.285213      3.171129
  H      -5.704565     -6.957087      4.067518
  H      -5.669707     -5.601147      1.319924
  H      -5.365495     -7.329540      1.631677
  H      -3.020575     -3.418035      0.248259
  H      -4.633447     -3.755122      0.872991
  H      -2.126305     -5.495634      1.148648
  H      -3.555166     -5.885974      0.153137
  C      -3.473770     -1.039916      1.423044
  C      -2.540248     -1.966840      2.223546
  C      -2.256977     -1.289763      3.562661
  C      -1.191985     -2.139898      1.469754
  C      -0.157453     -3.011344      2.179226
  C       1.019752     -3.441037      1.297987
  C       0.640002     -4.492781      0.249930
  C       1.792281     -4.734807     -0.746486
  C       3.175275     -4.544703     -0.090317
  C       3.125396     -4.923552      1.390713
  C       2.176332     -3.986659      2.165128
  C      -6.632400     -2.932255      5.341092
  C      -6.942706     -4.187571      4.529756
  C      -7.649392     -5.175749      5.477187
  C      -7.890450     -3.800335      3.361220
  C      -7.343343     -2.725579      2.418938
  C      -8.079617     -2.603331      1.075337
  C      -9.587982     -2.371933      1.222622
  C     -10.220996     -1.973779     -0.126226
  C      -9.521402     -2.655943     -1.321994
  C      -8.930824     -4.004137     -0.906215
  C      -7.819117     -3.809294      0.142839
  C      -2.972622     -5.160177      7.130659
  C      -2.240171     -6.031819      6.110230
  C      -2.666297     -7.488454      6.393786
  C      -0.711180     -5.888970      6.307360
  C      -0.144194     -4.484099      6.102590
  C       1.387691     -4.413168      6.132150
  C       1.987794     -4.903748      7.457461
  C       3.516199     -4.798836      7.470978
  C       3.989141     -3.377618      7.156432
  C       3.397491     -2.880451      5.835111
  C       1.871229     -2.986302      5.838023
  H      -4.448815     -0.958719      1.924888
  H      -3.639688     -1.390397      0.395932
  H      -3.032174     -0.035775      1.363380
  H      -1.674999     -0.378007      3.369705
  H      -1.676342     -1.925973      4.241771
  H      -3.187992     -0.993953      4.061983
  H      -1.380655     -2.532365      0.459585
  H      -0.782149     -1.128517      1.317367
  H      -0.646576     -3.920208      2.572529
  H       0.233551     -2.476075      3.058851
  H       1.382958     -2.546840      0.758105
  H      -0.270256     -4.203592     -0.298270
  H       0.394612     -5.431081      0.780909
  H       1.709681     -5.753817     -1.156016
  H       1.692580     -4.048518     -1.601809
  H       3.492706     -3.492472     -0.178827
  H       3.932303     -5.139299     -0.622376
  H       2.780077     -5.967515      1.479828
  H       4.130541     -4.896450      1.837017
  H       1.751165     -4.524581      3.029710
  H       2.739482     -3.137067      2.582782
  H      -6.061956     -3.173968      6.247438
  H      -6.080997     -2.181995      4.763284
  H      -7.586192     -2.484528      5.652770
  H      -8.491419     -4.670962      5.969837
  H      -6.955055     -5.521845      6.256784
  H      -8.053020     -6.053130      4.955859
  H      -8.833499     -3.457865      3.814927
  H      -8.151659     -4.706266      2.792393
  H      -7.379306     -1.746314      2.922576
  H      -6.276720     -2.929494      2.219520
  H      -7.666682     -1.706076      0.580243
  H      -9.785128     -1.595102      1.978526
  H     -10.059872     -3.294604      1.599741
  H     -10.174912     -0.880586     -0.249704
  H     -11.289436     -2.239174     -0.117152
  H     -10.227696     -2.778934     -2.156001
  H      -8.707826     -2.014478     -1.700395
  H      -9.734669     -4.631825     -0.486538
  H      -8.538819     -4.549314     -1.777902
  H      -6.849438     -3.663234     -0.363121
  H      -7.721573     -4.730868      0.740364
  H      -2.725070     -5.524249      8.137241
  H      -2.675063     -4.108938      7.072655
  H      -4.062275     -5.225525      7.002678
  H      -2.147977     -8.221930      5.762605
  H      -2.432385     -7.737563      7.437878
  H      -3.749986     -7.601321      6.247212
  H      -0.490706     -6.240390      7.327040
  H      -0.190930     -6.590360      5.634026
  H      -0.537214     -3.801942      6.875689
  H      -0.493966     -4.086656      5.134058
  H       1.772592     -5.070829      5.327018
  H       1.570323     -4.292195      8.279437
  H       1.686806     -5.944080      7.655289
  H       3.908236     -5.126819      8.446232
  H       3.930528     -5.492197      6.717430
  H       5.088991     -3.338371      7.123902
  H       3.673203     -2.701160      7.970536
  H       3.706907     -1.841193      5.642190
  H       3.799132     -3.488076      5.004515
  H       1.462819     -2.644609      4.873227
  H       1.460072     -2.309806      6.610128
  N      -3.779431     -3.081046      5.209327
  H      -3.746006     -2.373763      5.945666
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655497-0MDY/orca E -5892.944923139417
  N      -3.181581     -3.314414      2.373006
  C      -3.556681     -3.899125      1.071708
  C      -3.215295     -5.371084      1.071589
  N      -3.836555     -5.976140      2.265777
  C      -5.257972     -6.305674      2.046353
  C      -5.993845     -6.154539      3.359579
  N      -5.714022     -4.829353      3.944692
  Mo     -3.813445     -4.287178      3.983501
  N      -2.628303     -5.701223      4.695833
  C      -1.981461     -6.556134      3.686721
  C      -3.054518     -7.119871      2.778981
  H      -1.421488     -7.375356      4.153727
  H      -1.247679     -5.975524      3.100640
  H      -3.722111     -7.765814      3.365421
  H      -2.637165     -7.712757      1.947309
  H      -7.067955     -6.279330      3.171646
  H      -5.702967     -6.951348      4.066494
  H      -5.669817     -5.592169      1.320400
  H      -5.366420     -7.321494      1.629272
  H      -3.019767     -3.409547      0.250060
  H      -4.632473     -3.746767      0.875038
  H      -2.126226     -5.488822      1.147439
  H      -3.555613     -5.877082      0.151924
  C      -3.470128     -1.032890      1.427701
  C      -2.537192     -1.961526      2.226918
  C      -2.252890     -1.286181      3.566686
  C      -1.189397     -2.135063      1.472360
  C      -0.154610     -3.006603      2.181317
  C       1.021606     -3.437328      1.299211
  C       0.640404     -4.489138      0.251750
  C       1.791810     -4.732301     -0.745472
  C       3.175383     -4.541940     -0.090659
  C       3.126817     -4.920557      1.390457
  C       2.178570     -3.983385      2.165555
  C      -6.630783     -2.922813      5.335702
  C      -6.941415     -4.180844      4.528661
  C      -7.646452     -5.166680      5.479626
  C      -7.890937     -3.797507      3.360193
  C      -7.342934     -2.730296      2.410001
  C      -8.083190     -2.613019      1.068169
  C      -9.590056     -2.374341      1.219148
  C     -10.226167     -1.981897     -0.129944
  C      -9.532662     -2.673179     -1.324009
  C      -8.946452     -4.021543     -0.902648
  C      -7.830699     -3.825526      0.141862
  C      -2.972019     -5.161494      7.130337
  C      -2.240204     -6.031937      6.108446
  C      -2.668052     -7.488740      6.388546
  C      -0.711181     -5.891349      6.306616
  C      -0.142322     -4.487058      6.103478
  C       1.389669     -4.418277      6.133985
  C       1.988265     -4.910807      7.459268
  C       3.516815     -4.808150      7.473804
  C       3.992052     -3.387393      7.160646
  C       3.401882     -2.888337      5.839399
  C       1.875478     -2.991907      5.841345
  H      -4.445429     -0.952436      1.929174
  H      -3.635562     -1.381320      0.399815
  H      -3.028363     -0.028694      1.370221
  H      -1.669882     -0.374905      3.374596
  H      -1.672868     -1.923825      4.244998
  H      -3.183473     -0.989929      4.066552
  H      -1.378881     -2.527704      0.462419
  H      -0.779509     -1.123766      1.319517
  H      -0.643679     -3.915030      2.575691
  H       0.237525     -2.470977      3.060245
  H       1.384881     -2.543478      0.758801
  H      -0.270025     -4.199405     -0.295872
  H       0.394709     -5.427085      0.783210
  H       1.708667     -5.751695     -1.153942
  H       1.691551     -4.046840     -1.601390
  H       3.492652     -3.489698     -0.179628
  H       3.931951     -5.136550     -0.623362
  H       2.781404     -5.964453      1.480007
  H       4.132344     -4.893570      1.835908
  H       1.753826     -4.521252      3.030400
  H       2.742260     -3.133971      2.582855
  H      -6.059889     -3.161550      6.242525
  H      -6.079546     -2.174469      4.755163
  H      -7.584412     -2.474035      5.646351
  H      -8.489455     -4.661612      5.970359
  H      -6.951537     -5.508619      6.260532
  H      -8.048373     -6.046753      4.961483
  H      -8.831588     -3.449422      3.814586
  H      -8.156927     -4.705869      2.797491
  H      -7.373287     -1.747995      2.908112
  H      -6.277847     -2.939747      2.208342
  H      -7.668132     -1.720524      0.566330
  H      -9.781219     -1.591967      1.970864
  H     -10.064522     -3.292585      1.603784
  H     -10.176929     -0.889594     -0.259910
  H     -11.295433     -2.243722     -0.115920
  H     -10.241721     -2.797581     -2.155455
  H      -8.717524     -2.036973     -1.707869
  H      -9.751626     -4.643529     -0.477065
  H      -8.559371     -4.573228     -1.772439
  H      -6.862059     -3.686359     -0.368012
  H      -7.734989     -4.744153      0.744156
  H      -2.725686     -5.528344      8.136218
  H      -2.672834     -4.110553      7.074948
  H      -4.061709     -5.224744      7.001623
  H      -2.151269     -8.221191      5.754897
  H      -2.433509     -7.741028      7.431754
  H      -3.752016     -7.599862      6.242665
  H      -0.491722     -6.244105      7.326038
  H      -0.191580     -6.592753      5.632785
  H      -0.534885     -3.805091      6.876985
  H      -0.491094     -4.088324      5.135125
  H       1.774114     -5.075841      5.328542
  H       1.571163     -4.299319      8.281484
  H       1.685604     -5.950847      7.656075
  H       3.907765     -5.137471      8.449048
  H       3.930602     -5.501552      6.719996
  H       5.091980     -3.349767      7.128764
  H       3.676682     -2.711090      7.975098
  H       3.712961     -1.849396      5.647445
  H       3.803055     -3.495925      5.008530
  H       1.468210     -2.648843      4.876573
  H       1.464790     -2.315436      6.613723
  N      -3.777044     -3.077900      5.211848
  H      -3.743989     -2.370878      5.948635
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655497-0MDY/orca E -5892.944917205672
  N      -3.173424     -3.287884      2.382058
  C      -3.552407     -3.864628      1.078005
  C      -3.214467     -5.337077      1.068798
  N      -3.835143     -5.947889      2.260107
  C      -5.257758     -6.272556      2.041934
  C      -5.989732     -6.127316      3.358065
  N      -5.708974     -4.801984      3.943182
  Mo     -3.806662     -4.266263      3.988668
  N      -2.623154     -5.686551      4.690248
  C      -1.977913     -6.534842      3.674441
  C      -3.053466     -7.094344      2.766870
  H      -1.414328     -7.355138      4.134908
  H      -1.249178     -5.947010      3.089332
  H      -3.720677     -7.741100      3.352864
  H      -2.638806     -7.684810      1.932104
  H      -7.064308     -6.252797      3.173874
  H      -5.695675     -6.925207      4.062227
  H      -5.669932     -5.552345      1.322486
  H      -5.369969     -7.285631      1.619126
  H      -3.016251     -3.371276      0.258113
  H      -4.628159     -3.709331      0.884234
  H      -2.125623     -5.457701      1.142196
  H      -3.557229     -5.837020      0.146664
  C      -3.454318     -1.001208      1.448289
  C      -2.523848     -1.937297      2.241762
  C      -2.234916     -1.269521      3.584319
  C      -1.178278     -2.112966      1.483521
  C      -0.141875     -2.984213      2.190343
  C       1.029700     -3.419858      1.304243
  C       0.641946     -4.472692      0.260246
  C       1.789196     -4.721286     -0.740772
  C       3.175482     -4.528861     -0.092614
  C       3.133401     -4.905640      1.389085
  C       2.188746     -3.967094      2.167002
  C      -6.623566     -2.879989      5.310689
  C      -6.935580     -4.150214      4.523302
  C      -7.633268     -5.125161      5.490193
  C      -7.893038     -3.784653      3.355177
  C      -7.341511     -2.752137      2.369858
  C      -8.099431     -2.657346      1.036228
  C      -9.599062     -2.385574      1.202678
  C     -10.249073     -2.019230     -0.147245
  C      -9.583021     -2.751616     -1.332339
  C      -9.016436     -4.099965     -0.884938
  C      -7.882816     -3.898747      0.139031
  C      -2.969512     -5.167222      7.128880
  C      -2.240517     -6.032100      6.100354
  C      -2.676342     -7.489570      6.364370
  C      -0.711436     -5.902075      6.303477
  C      -0.133796     -4.500614      6.107753
  C       1.398671     -4.442057      6.142570
  C       1.990164     -4.943456      7.467779
  C       3.519350     -4.851571      7.487007
  C       4.005482     -3.433173      7.180009
  C       3.422300     -2.925547      5.859043
  C       1.895282     -3.018213      5.856536
  H      -4.430864     -0.924364      1.947923
  H      -3.617315     -1.340348      0.416924
  H      -3.012098      0.003319      1.400785
  H      -1.647581     -0.360275      3.395918
  H      -1.657372     -1.913353      4.259010
  H      -3.163556     -0.971552      4.086785
  H      -1.371601     -2.506959      0.474864
  H      -0.768576     -1.101969      1.328007
  H      -0.630262     -3.890522      2.590345
  H       0.255536     -2.446277      3.065602
  H       1.392900     -2.527807      0.760825
  H      -0.269464     -4.181061     -0.284707
  H       0.395259     -5.408775      0.794514
  H       1.703857     -5.742713     -1.143709
  H       1.685932     -4.040215     -1.599814
  H       3.491591     -3.476499     -0.184312
  H       3.930037     -5.123532     -0.628125
  H       2.787929     -5.949296      1.481249
  H       4.140745     -4.878612      1.830404
  H       1.766283     -4.504429      3.033403
  H       2.754703     -3.118095      2.582136
  H      -6.050600     -3.105162      6.219544
  H      -6.073116     -2.140445      4.717833
  H      -7.576490     -2.426509      5.616571
  H      -8.480688     -4.618840      5.972157
  H      -6.935880     -5.448152      6.276897
  H      -8.027434     -6.017266      4.986685
  H      -8.822801     -3.411399      3.811907
  H      -8.180138     -4.703446      2.820471
  H      -7.347021     -1.756717      2.842392
  H      -6.283599     -2.986468      2.159056
  H      -7.675128     -1.787072      0.504160
  H      -9.763335     -1.578583      1.934476
  H     -10.084694     -3.282962      1.621206
  H     -10.185936     -0.931585     -0.306862
  H     -11.321722     -2.264607     -0.111292
  H     -10.304239     -2.882360     -2.152264
  H      -8.761147     -2.139686     -1.740463
  H      -9.827200     -4.695578     -0.433030
  H      -8.651600     -4.680983     -1.745198
  H      -6.919302     -3.790880     -0.387825
  H      -7.795014     -4.803501      0.762932
  H      -2.728939     -5.546871      8.131441
  H      -2.662822     -4.117771      7.085596
  H      -4.059321     -5.220721      6.996793
  H      -2.166816     -8.217081      5.719157
  H      -2.438749     -7.756699      7.403290
  H      -3.761574     -7.592643      6.221955
  H      -0.496813     -6.260895      7.321734
  H      -0.194860     -6.603646      5.627457
  H      -0.524128     -3.819427      6.883107
  H      -0.477919     -4.095969      5.140226
  H       1.780864     -5.099388      5.335800
  H       1.574892     -4.332046      8.291000
  H       1.679548     -5.982000      7.660050
  H       3.905169     -5.186940      8.462253
  H       3.930497     -5.545389      6.732142
  H       5.105744     -3.403286      7.151095
  H       3.692886     -2.757371      7.995941
  H       3.741285     -1.888217      5.671368
  H       3.821184     -3.533201      5.027020
  H       1.493445     -2.668958      4.891813
  H       1.486863     -2.341613      6.630011
  N      -3.766332     -3.063238      5.223106
  H      -3.735002     -2.357407      5.961911
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655497-0MDY/orca E -5892.944924924214
  N      -3.180321     -3.310737      2.374130
  C      -3.555640     -3.894287      1.072423
  C      -3.214719     -5.366295      1.071066
  N      -3.836151     -5.972304      2.264640
  C      -5.257757     -6.300936      2.045470
  C      -5.992838     -6.151018      3.359285
  N      -5.712932     -4.826206      3.944683
  Mo     -3.812329     -4.284431      3.983939
  N      -2.627807     -5.699456      4.694932
  C      -1.981106     -6.553552      3.684878
  C      -3.054406     -7.116605      2.776978
  H      -1.420654     -7.372989      4.150848
  H      -1.247962     -5.971941      3.099024
  H      -3.722120     -7.762611      3.363206
  H      -2.637330     -7.709274      1.945006
  H      -7.067073     -6.275756      3.171972
  H      -5.701449     -6.948234      4.065527
  H      -5.669875     -5.586233      1.320729
  H      -5.366801     -7.316274      1.627348
  H      -3.018748     -3.404159      0.251160
  H      -4.631431     -3.741515      0.875958
  H      -2.125654     -5.484409      1.146868
  H      -3.555021     -5.871337      0.150870
  C      -3.467473     -1.027660      1.431839
  C      -2.534973     -1.958046      2.229630
  C      -2.249874     -1.284919      3.570269
  C      -1.187376     -2.131432      1.474700
  C      -0.153017     -3.003834      2.183247
  C       1.022405     -3.435778      1.300691
  C       0.639681     -4.486842      0.253038
  C       1.790579     -4.731113     -0.744487
  C       3.174505     -4.541961     -0.090103
  C       3.126137     -4.921143      1.390865
  C       2.178855     -3.983524      2.166626
  C      -6.630503     -2.918524      5.333485
  C      -6.940507     -4.177953      4.528398
  C      -7.644013     -5.163291      5.480885
  C      -7.891128     -3.796850      3.360127
  C      -7.342761     -2.733530      2.405940
  C      -8.084871     -2.618649      1.065052
  C      -9.591074     -2.376963      1.217424
  C     -10.228471     -1.987355     -0.131927
  C      -9.536863     -2.682052     -1.325080
  C      -8.952356     -4.030441     -0.901467
  C      -7.835378     -3.833973      0.141673
  C      -2.972495     -5.161002      7.129409
  C      -2.240988     -6.031688      6.107543
  C      -2.670618     -7.488156      6.386506
  C      -0.711797     -5.892793      6.306642
  C      -0.141697     -4.488981      6.103069
  C       1.390295     -4.421119      6.133816
  C       1.988381     -4.913612      7.459321
  C       3.516976     -4.811720      7.474204
  C       3.993055     -3.391312      7.160657
  C       3.403405     -2.892416      5.839109
  C       1.876938     -2.995154      5.840766
  H      -4.442760     -0.947547      1.933413
  H      -3.633058     -1.374388      0.403412
  H      -3.025272     -0.023569      1.375925
  H      -1.666170     -0.373827      3.379425
  H      -1.670238     -1.924054      4.247497
  H      -3.180119     -0.988700      4.070775
  H      -1.376953     -2.523364      0.464540
  H      -0.777283     -1.120133      1.322406
  H      -0.642777     -3.911818      2.577980
  H       0.240104     -2.468527      3.061959
  H       1.386661     -2.542247      0.760416
  H      -0.270515     -4.195869     -0.294310
  H       0.392997     -5.424641      0.784303
  H       1.706400     -5.750490     -1.152785
  H       1.690721     -4.045695     -1.600486
  H       3.492478     -3.489905     -0.178756
  H       3.930475     -5.136850     -0.623338
  H       2.779911     -5.964800      1.480096
  H       4.131811     -4.895171      1.836029
  H       1.753572     -4.521549      3.031054
  H       2.743359     -3.134933      2.584495
  H      -6.058995     -3.155449      6.240331
  H      -6.080144     -2.170598      4.751531
  H      -7.584308     -2.470017      5.643963
  H      -8.488144     -4.659011      5.970506
  H      -6.948654     -5.502476      6.262595
  H      -8.044024     -6.045070      4.964107
  H      -8.830548     -3.446051      3.814987
  H      -8.159620     -4.706432      2.800597
  H      -7.370044     -1.749746      2.901315
  H      -6.278543     -2.945991      2.203008
  H      -7.668959     -1.728310      0.560111
  H      -9.779811     -1.592082      1.967147
  H     -10.066559     -3.293226      1.605523
  H     -10.178539     -0.895415     -0.264680
  H     -11.297929     -2.248284     -0.116062
  H     -10.246667     -2.806978     -2.155811
  H      -8.721094     -2.047721     -1.710667
  H      -9.758106     -4.650377     -0.473979
  H      -8.566841     -4.584520     -1.770422
  H      -6.866862     -3.697608     -0.369267
  H      -7.740621     -4.751351      0.745988
  H      -2.727221     -5.528600      8.135265
  H      -2.672070     -4.110371      7.074690
  H      -4.062185     -5.222955      7.000011
  H      -2.155254     -8.220610      5.751764
  H      -2.435683     -7.741879      7.429276
  H      -3.754821     -7.597695      6.241263
  H      -0.493250     -6.245449      7.326295
  H      -0.192474     -6.594915      5.633357
  H      -0.533878     -3.806381      6.876200
  H      -0.490012     -4.090445      5.134462
  H       1.774453     -5.079180      5.328649
  H       1.571373     -4.301763      8.281309
  H       1.685132     -5.953440      7.656332
  H       3.907476     -5.140928      8.449662
  H       3.930625     -5.505620      6.720778
  H       5.093004     -3.354299      7.128993
  H       3.677906     -2.714551      7.974812
  H       3.715077     -1.853718      5.646794
  H       3.804420     -3.500499      5.008553
  H       1.470143     -2.652275      4.875696
  H       1.466374     -2.318128      6.612723
  N      -3.775278     -3.075922      5.213109
  H      -3.742101     -2.369122      5.950314
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655497-0MDY/orca E -5892.944925123421
  N      -3.179545     -3.306451      2.375486
  C      -3.554910     -3.889509      1.073397
  C      -3.213646     -5.361379      1.071312
  N      -3.835057     -5.968205      2.264332
  C      -5.256623     -6.296676      2.044888
  C      -5.991707     -6.147844      3.358822
  N      -5.712242     -4.822770      3.944436
  Mo     -3.811702     -4.280795      3.984845
  N      -2.627167     -5.696237      4.695311
  C      -1.980090     -6.549451      3.684830
  C      -3.053141     -7.112304      2.776508
  H      -1.419099     -7.368837      4.150230
  H      -1.247614     -5.966601      3.099348
  H      -3.720908     -7.758509      3.362463
  H      -2.635782     -7.704681      1.944459
  H      -7.065827     -6.273103      3.171444
  H      -5.699928     -6.945132      4.064763
  H      -5.668768     -5.581267      1.320888
  H      -5.365763     -7.311704      1.625992
  H      -3.018261     -3.398784      0.252265
  H      -4.630706     -3.736952      0.877125
  H      -2.124617     -5.479312      1.147171
  H      -3.553667     -5.866020      0.150750
  C      -3.466480     -1.023467      1.433690
  C      -2.533890     -1.954106      2.230985
  C      -2.247950     -1.281077      3.571529
  C      -1.186755     -2.127906      1.475118
  C      -0.151638     -2.999706      2.183212
  C       1.022705     -3.432784      1.299714
  C       0.638640     -4.484693      0.253409
  C       1.788457     -4.730177     -0.745177
  C       3.173075     -4.540163     -0.092559
  C       3.126484     -4.918193      1.388741
  C       2.179926     -3.980119      2.164866
  C      -6.629770     -2.913272      5.330015
  C      -6.939990     -4.174314      4.527473
  C      -7.642537     -5.158180      5.482141
  C      -7.891653     -3.795541      3.359137
  C      -7.342735     -2.737028      2.400040
  C      -8.087403     -2.625103      1.060256
  C      -9.592720     -2.379331      1.214912
  C     -10.232067     -1.992872     -0.134425
  C      -9.543749     -2.692198     -1.326774
  C      -8.961647     -4.040777     -0.900497
  C      -7.842595     -3.844123      0.140350
  C      -2.971674     -5.160801      7.130584
  C      -2.240838     -6.030481      6.107451
  C      -2.671424     -7.487222      6.383712
  C      -0.711764     -5.893231      6.307177
  C      -0.140032     -4.490082      6.105073
  C       1.392170     -4.424690      6.136421
  C       1.988836     -4.919631      7.461694
  C       3.517596     -4.820352      7.477437
  C       3.996272     -3.400472      7.165585
  C       3.408096     -2.899266      5.844309
  C       1.881488     -2.999319      5.845125
  H      -4.441513     -0.943104      1.935705
  H      -3.632561     -1.370142      0.405320
  H      -3.024169     -0.019425      1.377610
  H      -1.663619     -0.370428      3.380479
  H      -1.668592     -1.920575      4.248701
  H      -3.177806     -0.984177      4.072352
  H      -1.377176     -2.520367      0.465300
  H      -0.777045     -1.116577      1.321989
  H      -0.640805     -3.907173      2.579663
  H       0.242609     -2.463389      3.060819
  H       1.386610     -2.539800      0.758306
  H      -0.272060     -4.193950     -0.293224
  H       0.392289     -5.421936      0.785808
  H       1.703872     -5.750087     -1.152077
  H       1.687648     -4.045899     -1.601972
  H       3.490726     -3.488110     -0.182396
  H       3.928556     -5.135278     -0.626252
  H       2.780549     -5.961842      1.479156
  H       4.132653     -4.891730      1.832770
  H       1.755408     -4.517743      3.030004
  H       2.744789     -3.131291      2.581792
  H      -6.057779     -3.148405      6.237033
  H      -6.079723     -2.166361      4.746397
  H      -7.583502     -2.464258      5.640014
  H      -8.487449     -4.653734      5.970290
  H      -6.946945     -5.494497      6.264870
  H      -8.041272     -6.041773      4.967513
  H      -8.829577     -3.441232      3.814323
  H      -8.163057     -4.706553      2.803367
  H      -7.366295     -1.751369      2.891909
  H      -6.279580     -2.953190      2.195679
  H      -7.670376     -1.737545      0.551376
  H      -9.777973     -1.591402      1.962298
  H     -10.069545     -3.293063      1.607340
  H     -10.180727     -0.901426     -0.270605
  H     -11.301898     -2.252082     -0.115784
  H     -10.255037     -2.817592     -2.156164
  H      -8.727136     -2.060653     -1.715149
  H      -9.768126     -4.657786     -0.470145
  H      -8.578713     -4.598109     -1.768532
  H      -6.874500     -3.711878     -0.372440
  H      -7.749279     -4.759978      0.747213
  H      -2.726619     -5.530262      8.135843
  H      -2.670463     -4.110281      7.077619
  H      -4.061441     -5.221557      7.001324
  H      -2.157021     -8.218696      5.746977
  H      -2.435892     -7.743384      7.425793
  H      -3.755810     -7.595786      6.239038
  H      -0.493949     -6.247080      7.326542
  H      -0.193112     -6.595334      5.633347
  H      -0.531507     -3.807598      6.878688
  H      -0.487597     -4.090251      5.136739
  H       1.775524     -5.082558      5.330682
  H       1.572413     -4.308039      8.284187
  H       1.683740     -5.959169      7.657414
  H       3.907053     -5.151225      8.452762
  H       3.930457     -5.514219      6.723551
  H       5.096309     -3.365343      7.134453
  H       3.681968     -2.723971      7.980280
  H       3.721655     -1.860913      5.653178
  H       3.808434     -3.507208      5.013268
  H       1.475880     -2.654816      4.880197
  H       1.471629     -2.322334      6.617488
  N      -3.775295     -3.072704      5.214400
  H      -3.742947     -2.366040      5.951771
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655497-0MDY/orca E -5892.944926085474
  N      -3.179038     -3.305881      2.375334
  C      -3.554907     -3.888361      1.073212
  C      -3.214168     -5.360367      1.070508
  N      -3.835437     -5.967389      2.263547
  C      -5.257146     -6.295505      2.044513
  C      -5.991701     -6.146727      3.358769
  N      -5.711940     -4.821779      3.944260
  Mo     -3.811241     -4.280428      3.984569
  N      -2.626897     -5.696308      4.694166
  C      -1.980150     -6.549209      3.683161
  C      -3.053583     -7.111838      2.775130
  H      -1.418900     -7.368652      4.148138
  H      -1.247962     -5.966163      3.097538
  H      -3.721206     -7.758047      3.361240
  H      -2.636644     -7.704141      1.942822
  H      -7.065948     -6.271831      3.171931
  H      -5.699687     -6.944090      4.064543
  H      -5.669432     -5.579780      1.320861
  H      -5.366616     -7.310415      1.625437
  H      -3.018349     -3.397520      0.252121
  H      -4.630729     -3.735426      0.877277
  H      -2.125136     -5.478679      1.146003
  H      -3.554632     -5.864556      0.149877
  C      -3.465199     -1.022365      1.434323
  C      -2.532948     -1.953611      2.231354
  C      -2.246955     -1.281312      3.572230
  C      -1.185737     -2.127419      1.475735
  C      -0.150835     -2.999235      2.184157
  C       1.023518     -3.432703      1.300874
  C       0.639322     -4.484539      0.254538
  C       1.789274     -4.730500     -0.743752
  C       3.173820     -4.540622     -0.090954
  C       3.126936     -4.918581      1.390356
  C       2.180433     -3.980283      2.166276
  C      -6.629310     -2.911845      5.329536
  C      -6.939486     -4.173238      4.527526
  C      -7.641542     -5.156963      5.482665
  C      -7.891632     -3.795079      3.359421
  C      -7.343114     -2.736968      2.399646
  C      -8.088227     -2.625775      1.060113
  C      -9.593458     -2.379769      1.215072
  C     -10.233275     -1.994355     -0.134368
  C      -9.545273     -2.694492     -1.326404
  C      -8.963161     -4.042807     -0.899321
  C      -7.843747     -3.845433      0.141019
  C      -2.971947     -5.161517      7.129384
  C      -2.240977     -6.031173      6.106296
  C      -2.671990     -7.487814      6.382236
  C      -0.711841     -5.894128      6.306401
  C      -0.140039     -4.490942      6.104173
  C       1.392090     -4.425248      6.135831
  C       1.988628     -4.919626      7.461351
  C       3.517360     -4.819953      7.477331
  C       3.995729     -3.400034      7.165115
  C       3.407641     -2.899359      5.843577
  C       1.881046     -2.999828      5.844177
  H      -4.440523     -0.942502      1.935857
  H      -3.630713     -1.368178      0.405574
  H      -3.022892     -0.018266      1.379321
  H      -1.662467     -0.370662      3.381672
  H      -1.667742     -1.921295      4.249041
  H      -3.176809     -0.984549      4.073134
  H      -1.375949     -2.520011      0.465941
  H      -0.775943     -1.116130      1.322562
  H      -0.640308     -3.906540      2.580717
  H       0.243471     -2.462855      3.061697
  H       1.387762     -2.539859      0.759462
  H      -0.271126     -4.193474     -0.292335
  H       0.392490     -5.421664      0.786925
  H       1.704564     -5.750505     -1.150383
  H       1.688758     -4.046427     -1.600745
  H       3.491588     -3.488604     -0.180797
  H       3.929308     -5.135851     -0.624503
  H       2.780756     -5.962152      1.480761
  H       4.133038     -4.892304      1.834539
  H       1.755607     -4.517782      3.031300
  H       2.745409     -3.131584      2.583302
  H      -6.057206     -3.146572      6.236574
  H      -6.079361     -2.165162      4.745540
  H      -7.583019     -2.462779      5.639506
  H      -8.486623     -4.652706      5.970710
  H      -6.945720     -5.492689      6.265445
  H      -8.039924     -6.040929      4.968377
  H      -8.829366     -3.440612      3.814886
  H      -8.163333     -4.706347      2.804196
  H      -7.366531     -1.751099      2.891095
  H      -6.280019     -2.953200      2.194995
  H      -7.671300     -1.738595      0.550488
  H      -9.778379     -1.591225      1.961892
  H     -10.070218     -3.293152      1.608389
  H     -10.182113     -0.903004     -0.271390
  H     -11.303063     -2.253702     -0.115207
  H     -10.256750     -2.820411     -2.155551
  H      -8.728711     -2.063233     -1.715341
  H      -9.769571     -4.659380     -0.468224
  H      -8.580579     -4.600828     -1.767060
  H      -6.875808     -3.713526     -0.372176
  H      -7.750220     -4.760828      0.748523
  H      -2.727467     -5.531302      8.134650
  H      -2.670341     -4.111096      7.076738
  H      -4.061670     -5.221897      6.999578
  H      -2.158051     -8.219265      5.745130
  H      -2.436263     -7.744394      7.424157
  H      -3.756455     -7.595900      6.237830
  H      -0.494317     -6.247823      7.325890
  H      -0.193012     -6.596334      5.632814
  H      -0.531762     -3.808365      6.877570
  H      -0.487421     -4.091341      5.135682
  H       1.775764     -5.083268      5.330379
  H       1.571921     -4.307853      8.283557
  H       1.683740     -5.959170      7.657351
  H       3.906715     -5.150426      8.452827
  H       3.930530     -5.513938      6.723722
  H       5.095757     -3.364633      7.134160
  H       3.681097     -2.723378      7.979555
  H       3.720961     -1.860985      5.652179
  H       3.808272     -3.507447      5.012807
  H       1.475481     -2.655712      4.879072
  H       1.470909     -2.322734      6.616296
  N      -3.774089     -3.072736      5.214499
  H      -3.741465     -2.366101      5.951962
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655497-0MDY/orca E -5892.944926032454
  N      -3.178287     -3.303384      2.376120
  C      -3.554793     -3.884939      1.073780
  C      -3.214342     -5.357002      1.069953
  N      -3.835335     -5.964731      2.262767
  C      -5.257131     -6.292608      2.044062
  C      -5.991160     -6.144381      3.358690
  N      -5.711437     -4.819400      3.944084
  Mo     -3.810627     -4.278508      3.984963
  N      -2.626300     -5.694905      4.693293
  C      -1.979618     -6.546914      3.681469
  C      -3.053285     -7.109371      2.773586
  H      -1.417679     -7.366294      4.145697
  H      -1.248169     -5.962950      3.095848
  H      -3.720659     -7.755784      3.359753
  H      -2.636614     -7.701384      1.940935
  H      -7.065479     -6.269668      3.172406
  H      -5.698652     -6.941785      4.064202
  H      -5.669669     -5.576349      1.321042
  H      -5.366847     -7.307298      1.624520
  H      -3.018546     -3.393606      0.252792
  H      -4.630680     -3.731769      0.878395
  H      -2.125304     -5.475551      1.145018
  H      -3.555172     -5.860492      0.149075
  C      -3.463440     -1.019129      1.436567
  C      -2.531511     -1.951382      2.232817
  C      -2.244879     -1.280181      3.574105
  C      -1.184564     -2.125445      1.476828
  C      -0.149513     -2.997141      2.185192
  C       1.024214     -3.431555      1.301526
  C       0.639066     -4.483589      0.255738
  C       1.788537     -4.730660     -0.742861
  C       3.173411     -4.540600     -0.090854
  C       3.127208     -4.918066      1.390595
  C       2.181231     -3.979340      2.166652
  C      -6.628941     -2.908313      5.327561
  C      -6.938952     -4.170779      4.527170
  C      -7.640141     -5.153788      5.483630
  C      -7.891903     -3.794273      3.359160
  C      -7.343475     -2.738510      2.396786
  C      -8.089875     -2.629238      1.057843
  C      -9.594669     -2.381275      1.213826
  C     -10.235573     -1.998173     -0.135789
  C      -9.549037     -2.700949     -1.327096
  C      -8.968013     -4.049114     -0.898085
  C      -7.847544     -3.851021      0.140984
  C      -2.971830     -5.162169      7.128830
  C      -2.240996     -6.031319      6.105197
  C      -2.672800     -7.487990      6.379614
  C      -0.711837     -5.895168      6.305906
  C      -0.139268     -4.492238      6.104009
  C       1.392869     -4.427262      6.136293
  C       1.988620     -4.921797      7.462103
  C       3.517392     -4.822834      7.478724
  C       3.996567     -3.403173      7.166548
  C       3.409245     -2.902354      5.844725
  C       1.882603     -3.002105      5.844713
  H      -4.438954     -0.939814      1.937822
  H      -3.628600     -1.363687      0.407340
  H      -3.021068     -0.014987      1.382928
  H      -1.659843     -0.369769      3.384100
  H      -1.665970     -1.921055      4.250330
  H      -3.174478     -0.983240      4.075376
  H      -1.375136     -2.518366      0.467239
  H      -0.774796     -1.114212      1.323205
  H      -0.639070     -3.904037      2.582642
  H       0.245532     -2.460340      3.062149
  H       1.388646     -2.539087      0.759618
  H      -0.271366     -4.192149     -0.290954
  H       0.391824     -5.420344      0.788588
  H       1.703417     -5.751006     -1.148552
  H       1.687824     -4.047323     -1.600416
  H       3.491158     -3.488620     -0.181210
  H       3.928601     -5.136029     -0.624601
  H       2.780866     -5.961542      1.481496
  H       4.133522     -4.891838      1.834293
  H       1.756510     -4.516572      3.031884
  H       2.746584     -3.130732      2.583353
  H      -6.056713     -3.141824      6.234816
  H      -6.079111     -2.162301      4.742567
  H      -7.582675     -2.459002      5.637076
  H      -8.485860     -4.649742      5.970798
  H      -6.944069     -5.487592      6.267008
  H      -8.037432     -6.038967      4.970561
  H      -8.828907     -3.438256      3.814915
  H      -8.164971     -4.706386      2.806003
  H      -7.365359     -1.751693      2.886405
  H      -6.280831     -2.956263      2.191431
  H      -7.672508     -1.743584      0.545940
  H      -9.777906     -1.590866      1.959088
  H     -10.071987     -3.293248      1.609737
  H     -10.184051     -0.907119     -0.275016
  H     -11.305457     -2.257008     -0.115138
  H     -10.261161     -2.827508     -2.155589
  H      -8.732092     -2.071120     -1.717539
  H      -9.774741     -4.664024     -0.465207
  H      -8.586736     -4.609144     -1.765103
  H      -6.879851     -3.721154     -0.373211
  H      -7.754525     -4.765350      0.750146
  H      -2.728058     -5.533146      8.133827
  H      -2.669484     -4.111897      7.077316
  H      -4.061541     -5.221637      6.998501
  H      -2.159845     -8.218946      5.741152
  H      -2.436459     -7.746115      7.421019
  H      -3.757443     -7.595165      6.235886
  H      -0.494894     -6.249115      7.325429
  H      -0.193132     -6.597539      5.632388
  H      -0.530991     -3.809513      6.877274
  H      -0.486106     -4.092462      5.135401
  H       1.776572     -5.085533      5.331059
  H       1.571848     -4.309744      8.284068
  H       1.683145     -5.961174      7.658076
  H       3.906163     -5.153381      8.454427
  H       3.930567     -5.517099      6.725376
  H       5.096623     -3.368307      7.136029
  H       3.681933     -2.726282      7.980793
  H       3.723137     -1.864152      5.653335
  H       3.809911     -3.510723      5.014179
  H       1.477621     -2.657911      4.879395
  H       1.472453     -2.324742      6.616592
  N      -3.773088     -3.071473      5.215552
  H      -3.740660     -2.364922      5.953180
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655497-0MDY/orca E -5892.944926139121
  N      -3.177873     -3.301914      2.376523
  C      -3.554811     -3.882946      1.074074
  C      -3.214357     -5.355003      1.069571
  N      -3.835110     -5.963219      2.262246
  C      -5.256906     -6.291164      2.043727
  C      -5.990695     -6.143287      3.358540
  N      -5.711114     -4.818286      3.943935
  Mo     -3.810333     -4.277361      3.985119
  N      -2.625950     -5.693945      4.692828
  C      -1.979136     -6.545346      3.680556
  C      -3.052802     -7.107845      2.772681
  H      -1.416704     -7.364623      4.144361
  H      -1.248156     -5.960748      3.094985
  H      -3.719980     -7.754471      3.358838
  H      -2.636144     -7.699646      1.939872
  H      -7.065031     -6.268748      3.172487
  H      -5.697902     -6.940715      4.063901
  H      -5.669677     -5.574726      1.320996
  H      -5.366618     -7.305772      1.623987
  H      -3.018895     -3.391256      0.253091
  H      -4.630774     -3.729766      0.879123
  H      -2.125305     -5.473568      1.144378
  H      -3.555342     -5.858108      0.148539
  C      -3.462417     -1.017201      1.437894
  C      -2.530672     -1.950073      2.233629
  C      -2.243591     -1.279572      3.575169
  C      -1.183897     -2.124303      1.477378
  C      -0.148802     -2.996010      2.185682
  C       1.024491     -3.431154      1.301792
  C       0.638640     -4.483197      0.256273
  C       1.787831     -4.731105     -0.742465
  C       3.172902     -4.541131     -0.090882
  C       3.127019     -4.918357      1.390631
  C       2.181430     -3.979308      2.166785
  C      -6.628707     -2.906731      5.326549
  C      -6.938668     -4.169723      4.526971
  C      -7.639346     -5.152366      5.484169
  C      -7.892053     -3.794051      3.359028
  C      -7.343711     -2.739442      2.395362
  C      -8.090779     -2.631118      1.056730
  C      -9.595356     -2.382217      1.213237
  C     -10.236820     -2.000220     -0.136446
  C      -9.550885     -2.704083     -1.327439
  C      -8.970400     -4.052226     -0.897636
  C      -7.849514     -3.853934      0.140948
  C      -2.971782     -5.162443      7.128577
  C      -2.240999     -6.031242      6.104603
  C      -2.673175     -7.487960      6.378076
  C      -0.711838     -5.895556      6.305664
  C      -0.138878     -4.492760      6.103946
  C       1.393265     -4.428149      6.136596
  C       1.988567     -4.922809      7.462556
  C       3.517359     -4.824203      7.479575
  C       3.996959     -3.404666      7.167478
  C       3.410084     -2.903742      5.845498
  C       1.883419     -3.003123      5.845105
  H      -4.437982     -0.938119      1.939086
  H      -3.627500     -1.361080      0.408425
  H      -3.019943     -0.013067      1.384946
  H      -1.658101     -0.369378      3.385517
  H      -1.664965     -1.921068      4.251048
  H      -3.173002     -0.982392      4.076641
  H      -1.374682     -2.517367      0.467890
  H      -0.774119     -1.113108      1.323523
  H      -0.638496     -3.902586      2.583717
  H       0.246772     -2.458974      3.062260
  H       1.389215     -2.538953      0.759641
  H      -0.271698     -4.191343     -0.290351
  H       0.390954     -5.419706      0.789353
  H       1.702336     -5.751647     -1.147587
  H       1.687138     -4.048205     -1.600369
  H       3.490764     -3.489206     -0.181493
  H       3.927858     -5.136746     -0.624753
  H       2.780468     -5.961744      1.481774
  H       4.133452     -4.892286      1.834067
  H       1.756616     -4.516407      3.032052
  H       2.747084     -3.130871      2.583432
  H      -6.056335     -3.139630      6.233864
  H      -6.079017     -2.161024      4.741025
  H      -7.582445     -2.457334      5.635925
  H      -8.485408     -4.648449      5.970884
  H      -6.943110     -5.485102      6.267856
  H      -8.036046     -6.038209      4.971789
  H      -8.828714     -3.437316      3.814929
  H      -8.165746     -4.706574      2.806866
  H      -7.364821     -1.752165      2.884087
  H      -6.281298     -2.957957      2.189617
  H      -7.673217     -1.746213      0.543699
  H      -9.777768     -1.590919      1.957761
  H     -10.072928     -3.293512      1.610408
  H     -10.185299     -0.909293     -0.276662
  H     -11.306711     -2.258980     -0.115111
  H     -10.263257     -2.830844     -2.155688
  H      -8.733737     -2.074879     -1.718465
  H      -9.777309     -4.666400     -0.464047
  H      -8.589688     -4.613107     -1.764353
  H      -6.881846     -3.725148     -0.373572
  H      -7.756930     -4.767777      0.750900
  H      -2.728337     -5.534067      8.133415
  H      -2.669101     -4.112232      7.077688
  H      -4.061485     -5.221492      6.997996
  H      -2.160861     -8.218552      5.738681
  H      -2.436317     -7.747065      7.419125
  H      -3.757940     -7.594627      6.234890
  H      -0.495234     -6.249638      7.325210
  H      -0.193165     -6.598007      5.632201
  H      -0.530633     -3.809944      6.877118
  H      -0.485417     -4.092913      5.135262
  H       1.776999     -5.086526      5.331460
  H       1.571721     -4.310653      8.284407
  H       1.682792     -5.962110      7.658462
  H       3.905785     -5.154812      8.455395
  H       3.930573     -5.518595      6.726365
  H       5.097031     -3.370076      7.137227
  H       3.682293     -2.727675      7.981627
  H       3.724274     -1.865622      5.654151
  H       3.810809     -3.512231      5.015066
  H       1.478788     -2.658883      4.879659
  H       1.473227     -2.325627      6.616846
  N      -3.772834     -3.070657      5.216050
  H      -3.740619     -2.364153      5.953767
