76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.222140562331
  N      -2.971111     -3.498495      2.544931
  C      -2.371185     -4.241191      1.439095
  C      -1.909243     -5.599039      1.948585
  N      -2.958741     -6.185001      2.813664
  C      -4.066987     -6.708783      1.972546
  C      -5.396033     -6.276629      2.593561
  N      -5.230756     -4.943870      3.136548
  Mo     -3.588246     -4.560643      4.110640
  N      -2.283719     -5.593451      5.230010
  C      -1.498199     -6.692086      4.693097
  C      -2.370681     -7.294971      3.595876
  H      -1.300149     -7.442492      5.467196
  H      -0.528948     -6.355233      4.302285
  H      -3.191478     -7.850679      4.065245
  H      -1.796279     -7.968558      2.949882
  H      -6.196552     -6.325672      1.851077
  H      -5.668204     -6.937290      3.432623
  H      -4.002257     -6.285852      0.968940
  H      -4.013430     -7.797128      1.888480
  H      -1.507213     -3.704178      1.033164
  H      -3.112463     -4.356186      0.637650
  H      -0.998016     -5.460181      2.537381
  H      -1.682534     -6.265627      1.109111
  C      -3.271806     -2.206898      2.278943
  C      -3.138587     -1.640008      0.990218
  C      -3.356659     -0.307219      0.708617
  C      -3.233503      0.103980     -0.703405
  O      -2.781209     -0.614251     -1.565989
  C      -3.721332      0.593210      1.753412
  C      -3.889369      2.038856      1.582512
  O      -3.631999      2.692658      0.598551
  C      -3.907283      0.063536      3.011134
  C      -3.726209     -1.304087      3.313987
  C      -4.013144     -1.728278      4.621427
  O      -4.022477     -2.948585      4.972615
  C      -6.246446     -4.031946      2.990631
  C      -6.757997     -3.418595      4.145767
  C      -7.810512     -2.515851      4.128320
  C      -8.214090     -1.933755      5.422115
  O      -8.881584     -0.943933      5.590315
  C      -8.429338     -2.204360      2.893837
  C      -9.599414     -1.321274      2.761257
  O     -10.052605     -0.972519      1.694570
  C      -7.928696     -2.799235      1.742592
  C      -6.847654     -3.676896      1.744851
  C      -6.289101     -4.037403      0.443779
  O      -5.221176     -4.577528      0.259862
  C      -2.052977     -5.247344      6.528611
  C      -0.778228     -5.304588      7.107459
  C      -0.538967     -4.924951      8.421897
  C       0.858843     -5.001958      8.891020
  O       1.802402     -5.075769      8.137359
  C      -1.617354     -4.525211      9.250244
  C      -1.455918     -4.065168     10.634164
  O      -0.418662     -3.774601     11.182493
  C      -2.900844     -4.565074      8.721107
  C      -3.146981     -4.905557      7.386447
  C      -4.474905     -5.090573      6.895390
  O      -4.738956     -5.246314      5.682732
  H      -2.873677     -2.247474      0.139514
  H      -3.596980      1.113781     -0.935799
  H      -4.281794      2.534259      2.490657
  H      -4.209472      0.716972      3.816345
  H      -4.288957     -0.984555      5.373049
  H      -6.340298     -3.707972      5.102808
  H      -7.808927     -2.489396      6.288692
  H     -10.058689     -0.994760      3.705210
  H      -8.401849     -2.538473      0.805783
  H      -6.907296     -3.707562     -0.407051
  H       0.076756     -5.617423      6.526668
  H       0.996495     -4.996856      9.980776
  H      -2.416186     -3.979728     11.175801
  H      -3.740167     -4.315166      9.352944
  H      -5.294519     -5.140829      7.620472
  N      -1.805258     -3.470676      4.522738
  N      -0.616599     -2.744031      4.797471
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.301919244392
  N      -2.960920     -3.482070      2.531485
  C      -2.356448     -4.235506      1.429279
  C      -1.888879     -5.591954      1.944528
  N      -2.938740     -6.185916      2.813684
  C      -4.052400     -6.714525      1.970947
  C      -5.386586     -6.286372      2.588836
  N      -5.233777     -4.944321      3.130383
  Mo     -3.577550     -4.553260      4.113437
  N      -2.266696     -5.603259      5.248718
  C      -1.482144     -6.702525      4.703643
  C      -2.348947     -7.298267      3.601568
  H      -1.287401     -7.458034      5.475856
  H      -0.508820     -6.365010      4.316097
  H      -3.172165     -7.854765      4.067510
  H      -1.773034     -7.971931      2.952929
  H      -6.186241     -6.342226      1.842761
  H      -5.657250     -6.949472      3.428874
  H      -3.987438     -6.291876      0.966564
  H      -3.992086     -7.805417      1.889385
  H      -1.491680     -3.696837      1.021062
  H      -3.096422     -4.358046      0.626384
  H      -0.977793     -5.449911      2.534663
  H      -1.659629     -6.261135      1.104602
  C      -3.267363     -2.187786      2.265562
  C      -3.134060     -1.628184      0.970968
  C      -3.356766     -0.296016      0.680320
  C      -3.234394      0.103322     -0.741203
  O      -2.776588     -0.629023     -1.601439
  C      -3.726079      0.611049      1.725192
  C      -3.901724      2.059309      1.560080
  O      -3.646867      2.724646      0.572889
  C      -3.911460      0.086436      2.988860
  C      -3.726815     -1.279350      3.300457
  C      -4.016487     -1.693119      4.615059
  O      -4.024394     -2.917662      4.980172
  C      -6.258327     -4.030640      2.980867
  C      -6.766872     -3.410744      4.139012
  C      -7.821373     -2.506677      4.126152
  C      -8.203538     -1.927903      5.431679
  O      -8.870743     -0.931103      5.617535
  C      -8.453768     -2.195660      2.893061
  C      -9.629443     -1.311840      2.761840
  O     -10.090652     -0.967481      1.686905
  C      -7.958634     -2.795681      1.739543
  C      -6.874369     -3.675168      1.733617
  C      -6.344259     -4.026944      0.414741
  O      -5.276512     -4.571640      0.190080
  C      -2.038857     -5.260802      6.552656
  C      -0.761924     -5.325689      7.135617
  C      -0.525081     -4.949622      8.453706
  C       0.877491     -5.037335      8.929272
  O       1.826926     -5.116956      8.172045
  C      -1.608289     -4.544546      9.281851
  C      -1.459237     -4.085343     10.670435
  O      -0.420384     -3.795824     11.234085
  C      -2.892816     -4.576845      8.746979
  C      -3.135752     -4.913489      7.410030
  C      -4.466605     -5.090137      6.917317
  O      -4.734252     -5.244740      5.698537
  H      -2.865946     -2.244725      0.121907
  H      -3.602386      1.112737     -0.986214
  H      -4.297876      2.550178      2.476189
  H      -4.217824      0.747583      3.794219
  H      -4.295139     -0.943225      5.362221
  H      -6.342267     -3.695947      5.096533
  H      -7.781417     -2.490888      6.293021
  H     -10.087659     -0.980000      3.708842
  H      -8.440573     -2.537509      0.800368
  H      -6.988308     -3.686768     -0.420585
  H       0.096006     -5.642860      6.553042
  H       1.013999     -5.037838     10.023157
  H      -2.430283     -3.997478     11.204393
  H      -3.737640     -4.322723      9.380199
  H      -5.289284     -5.138653      7.644016
  N      -1.777823     -3.467629      4.530188
  N      -0.706848     -2.813049      4.777333
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.352274283628
  N      -2.957659     -3.462619      2.525109
  C      -2.356081     -4.224865      1.424308
  C      -1.883507     -5.580730      1.941195
  N      -2.930005     -6.180170      2.815929
  C      -4.050091     -6.709452      1.973873
  C      -5.385517     -6.285524      2.591841
  N      -5.241032     -4.939112      3.133783
  Mo     -3.569445     -4.542483      4.122667
  N      -2.250420     -5.613193      5.268301
  C      -1.471626     -6.712367      4.709835
  C      -2.338482     -7.296338      3.604273
  H      -1.278919     -7.474818      5.477017
  H      -0.495820     -6.375808      4.322534
  H      -3.163478     -7.852686      4.068143
  H      -1.765054     -7.968778      2.949925
  H      -6.185023     -6.344501      1.843976
  H      -5.654187     -6.951348      3.431485
  H      -3.986604     -6.284543      0.969339
  H      -3.985434     -7.801502      1.892174
  H      -1.492023     -3.686087      1.011049
  H      -3.098884     -4.352343      0.623021
  H      -0.970087     -5.438661      2.528976
  H      -1.656925     -6.251010      1.099603
  C      -3.268034     -2.167559      2.261413
  C      -3.139845     -1.615667      0.961704
  C      -3.365407     -0.284617      0.663785
  C      -3.250331      0.105305     -0.763532
  O      -2.794661     -0.638484     -1.622501
  C      -3.731490      0.628263      1.707650
  C      -3.910952      2.076562      1.542808
  O      -3.661596      2.744353      0.549483
  C      -3.911423      0.110023      2.977396
  C      -3.725093     -1.254122      3.297333
  C      -4.012508     -1.656394      4.619168
  O      -4.022058     -2.882268      4.999349
  C      -6.269344     -4.028391      2.981768
  C      -6.784405     -3.399070      4.134755
  C      -7.841685     -2.496494      4.109916
  C      -8.221170     -1.912966      5.415127
  O      -8.892132     -0.912196      5.599566
  C      -8.473753     -2.194156      2.871006
  C      -9.651994     -1.312771      2.728845
  O     -10.111676     -0.977515      1.644052
  C      -7.971601     -2.803746      1.723759
  C      -6.883578     -3.682557      1.728348
  C      -6.353913     -4.039122      0.409426
  O      -5.281473     -4.586601      0.178485
  C      -2.022015     -5.276468      6.573833
  C      -0.742297     -5.351534      7.157342
  C      -0.503952     -4.980004      8.477179
  C       0.901113     -5.079140      8.956249
  O       1.852607     -5.164601      8.195759
  C      -1.586262     -4.568583      9.307732
  C      -1.439527     -4.112726     10.698232
  O      -0.396303     -3.829829     11.268251
  C      -2.872846     -4.590317      8.772027
  C      -3.117839     -4.921970      7.433908
  C      -4.452629     -5.087231      6.944475
  O      -4.727788     -5.239371      5.723564
  H      -2.874395     -2.240284      0.114677
  H      -3.620588      1.114239     -1.016433
  H      -4.304258      2.568308      2.463108
  H      -4.216074      0.778319      3.781690
  H      -4.289095     -0.899881      5.361626
  H      -6.361918     -3.675128      5.097206
  H      -7.794464     -2.473357      6.279665
  H     -10.115730     -0.972741      3.672630
  H      -8.450689     -2.554334      0.777620
  H      -7.002711     -3.701147     -0.427202
  H       0.114842     -5.673818      6.571890
  H       1.037801     -5.083771     10.052125
  H      -2.414365     -4.019638     11.230249
  H      -3.718034     -4.331105      9.408108
  H      -5.274791     -5.132789      7.674381
  N      -1.750918     -3.453806      4.542127
  N      -0.805027     -2.868778      4.757022
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.365142976412
  N      -2.948318     -3.428020      2.505629
  C      -2.341905     -4.198810      1.411255
  C      -1.846452     -5.540369      1.936788
  N      -2.884018     -6.157863      2.814486
  C      -4.009219     -6.683911      1.966305
  C      -5.347169     -6.275102      2.580096
  N      -5.228056     -4.927269      3.134663
  Mo     -3.542770     -4.510939      4.134007
  N      -2.233888     -5.625923      5.308436
  C      -1.444082     -6.707762      4.726482
  C      -2.291794     -7.277016      3.603349
  H      -1.253737     -7.486045      5.480343
  H      -0.462562     -6.359485      4.355353
  H      -3.122547     -7.841308      4.048328
  H      -1.712209     -7.942087      2.943405
  H      -6.141878     -6.338437      1.824790
  H      -5.615247     -6.953999      3.411147
  H      -3.940677     -6.245207      0.967117
  H      -3.931885     -7.776605      1.875058
  H      -1.485127     -3.651182      0.988356
  H      -3.083985     -4.346787      0.610385
  H      -0.933920     -5.390174      2.526386
  H      -1.612641     -6.212938      1.096112
  C      -3.278392     -2.138501      2.236867
  C      -3.169070     -1.606337      0.926125
  C      -3.425600     -0.284829      0.607259
  C      -3.345944      0.078010     -0.832112
  O      -2.898731     -0.683537     -1.684076
  C      -3.798698      0.637622      1.642870
  C      -4.009866      2.080331      1.468023
  O      -3.786982      2.744733      0.462629
  C      -3.957104      0.136252      2.924930
  C      -3.745831     -1.219555      3.266822
  C      -4.029119     -1.602089      4.598018
  O      -4.024548     -2.823295      5.008086
  C      -6.262440     -4.024661      2.983627
  C      -6.751763     -3.359631      4.130645
  C      -7.802201     -2.448086      4.100916
  C      -8.133230     -1.829908      5.403819
  O      -8.794312     -0.818629      5.585977
  C      -8.461135     -2.169753      2.866526
  C      -9.636132     -1.282359      2.726311
  O     -10.119791     -0.976656      1.639520
  C      -7.983421     -2.813679      1.726359
  C      -6.899501     -3.701889      1.730857
  C      -6.411885     -4.083487      0.402736
  O      -5.358135     -4.659993      0.137669
  C      -2.016934     -5.316096      6.620100
  C      -0.741201     -5.426768      7.217106
  C      -0.509076     -5.072934      8.542872
  C       0.889925     -5.221196      9.043214
  O       1.847371     -5.335298      8.290819
  C      -1.590360     -4.638983      9.367744
  C      -1.453932     -4.195676     10.763059
  O      -0.409493     -3.946058     11.352562
  C      -2.872964     -4.621671      8.817230
  C      -3.111084     -4.934647      7.473295
  C      -4.445808     -5.064730      6.974610
  O      -4.720480     -5.209788      5.751626
  H      -2.903244     -2.246592      0.086699
  H      -3.741301      1.076048     -1.102935
  H      -4.402538      2.574665      2.392509
  H      -4.270515      0.815869      3.722426
  H      -4.316424     -0.836148      5.328547
  H      -6.306881     -3.608682      5.092781
  H      -7.674117     -2.370245      6.270317
  H     -10.079039     -0.910412      3.671605
  H      -8.477509     -2.583626      0.778455
  H      -7.082178     -3.739898     -0.420670
  H       0.115595     -5.765826      6.634000
  H       1.012889     -5.247842     10.143320
  H      -2.437761     -4.078503     11.282611
  H      -3.721301     -4.347230      9.450523
  H      -5.275100     -5.103096      7.700661
  N      -1.679602     -3.410678      4.570001
  N      -0.773602     -2.837407      4.772735
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.374990878548
  N      -2.949085     -3.393468      2.488464
  C      -2.346609     -4.174728      1.398694
  C      -1.825972     -5.500858      1.930943
  N      -2.848808     -6.135625      2.816676
  C      -3.984371     -6.658478      1.971243
  C      -5.318842     -6.263823      2.588987
  N      -5.223705     -4.914307      3.151188
  Mo     -3.518854     -4.476417      4.152459
  N      -2.219423     -5.640569      5.352175
  C      -1.421845     -6.702967      4.740972
  C      -2.254683     -7.256596      3.603612
  H      -1.229686     -7.497883      5.478571
  H      -0.437392     -6.342248      4.383066
  H      -3.090043     -7.828047      4.031670
  H      -1.672610     -7.914691      2.936217
  H      -6.111874     -6.334070      1.831259
  H      -5.581764     -6.952909      3.414666
  H      -3.917273     -6.208397      0.976535
  H      -3.894667     -7.751150      1.872104
  H      -1.500109     -3.620306      0.959766
  H      -3.092626     -4.342825      0.602579
  H      -0.911519     -5.343245      2.517733
  H      -1.589422     -6.176326      1.090746
  C      -3.294530     -2.108363      2.215407
  C      -3.203061     -1.593218      0.894467
  C      -3.482804     -0.279486      0.559042
  C      -3.433771      0.065056     -0.889049
  O      -2.988819     -0.704269     -1.737440
  C      -3.858380      0.650506      1.588170
  C      -4.092818      2.088495      1.405789
  O      -3.893417      2.747668      0.389949
  C      -3.996395      0.164304      2.880181
  C      -3.764659     -1.183686      3.240404
  C      -4.040366     -1.545751      4.579693
  O      -4.023505     -2.758383      5.021490
  C      -6.262927     -4.021757      2.993307
  C      -6.747632     -3.324405      4.126111
  C      -7.795525     -2.410367      4.075625
  C      -8.101865     -1.760516      5.369597
  O      -8.762798     -0.744916      5.539975
  C      -8.463806     -2.158336      2.837624
  C      -9.637142     -1.270824      2.683293
  O     -10.129573     -0.994128      1.590283
  C      -7.989676     -2.832497      1.712980
  C      -6.905628     -3.724149      1.733598
  C      -6.431136     -4.122333      0.406213
  O      -5.384130     -4.710695      0.127795
  C      -2.006869     -5.357276      6.665560
  C      -0.734632     -5.512857      7.271670
  C      -0.501702     -5.174730      8.599837
  C       0.890186     -5.380134      9.115581
  O       1.848875     -5.523856      8.368739
  C      -1.573364     -4.708184      9.423403
  C      -1.435836     -4.273850     10.820652
  O      -0.386825     -4.063777     11.421454
  C      -2.852398     -4.644690      8.864760
  C      -3.091644     -4.940713      7.517158
  C      -4.429313     -5.030061      7.018093
  O      -4.713265     -5.169837      5.797390
  H      -2.939276     -2.247436      0.062327
  H      -3.843222      1.057517     -1.169097
  H      -4.480961      2.586428      2.334332
  H      -4.313456      0.854260      3.671816
  H      -4.333952     -0.769546      5.298355
  H      -6.297001     -3.546656      5.092880
  H      -7.622538     -2.279591      6.242657
  H     -10.072129     -0.868131      3.622488
  H      -8.483827     -2.623213      0.757052
  H      -7.107494     -3.774843     -0.415478
  H       0.115567     -5.875322      6.688597
  H       1.002945     -5.419944     10.218633
  H      -2.422703     -4.121928     11.332588
  H      -3.697390     -4.347717      9.498056
  H      -5.260552     -5.053876      7.745931
  N      -1.598720     -3.374433      4.599291
  N      -0.677536     -2.784234      4.796949
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.379733888409
  N      -2.942695     -3.366667      2.469395
  C      -2.343626     -4.154827      1.386507
  C      -1.805636     -5.466394      1.927360
  N      -2.819577     -6.111447      2.812518
  C      -3.959433     -6.633592      1.970701
  C      -5.290502     -6.254791      2.594912
  N      -5.219882     -4.905859      3.160068
  Mo     -3.499233     -4.444566      4.159016
  N      -2.215605     -5.649178      5.383786
  C      -1.399404     -6.678549      4.743327
  C      -2.220304     -7.228124      3.596246
  H      -1.189940     -7.486471      5.461696
  H      -0.422690     -6.290943      4.394933
  H      -3.054795     -7.811479      4.009587
  H      -1.630791     -7.875631      2.925641
  H      -6.083543     -6.336821      1.839770
  H      -5.543351     -6.948756      3.419185
  H      -3.897099     -6.176184      0.980222
  H      -3.857656     -7.724037      1.865327
  H      -1.505947     -3.597626      0.935163
  H      -3.090534     -4.338072      0.594696
  H      -0.894504     -5.300094      2.517191
  H      -1.560029     -6.144157      1.091394
  C      -3.295446     -2.086181      2.188434
  C      -3.208090     -1.583049      0.860869
  C      -3.499285     -0.275702      0.512080
  C      -3.458042      0.060146     -0.938801
  O      -3.012080     -0.711101     -1.783686
  C      -3.885186      0.659195      1.530834
  C      -4.132063      2.092838      1.335241
  O      -3.941667      2.741605      0.311396
  C      -4.018312      0.184575      2.827319
  C      -3.772983     -1.156711      3.202708
  C      -4.052324     -1.500614      4.544164
  O      -4.027873     -2.698898      5.016739
  C      -6.265101     -4.027247      3.002640
  C      -6.738497     -3.313153      4.131041
  C      -7.791910     -2.406740      4.081399
  C      -8.074624     -1.736202      5.370088
  O      -8.749692     -0.729978      5.538568
  C      -8.481079     -2.175453      2.851474
  C      -9.658569     -1.295344      2.706285
  O     -10.176463     -1.041455      1.619643
  C      -8.016709     -2.861406      1.731086
  C      -6.925539     -3.745816      1.746264
  C      -6.463815     -4.133843      0.413163
  O      -5.416413     -4.710567      0.112941
  C      -2.010285     -5.387378      6.694634
  C      -0.749146     -5.595361      7.317280
  C      -0.518288     -5.263998      8.643589
  C       0.858985     -5.527585      9.177737
  O       1.819262     -5.707853      8.442994
  C      -1.576816     -4.753715      9.459327
  C      -1.432699     -4.318701     10.853656
  O      -0.379987     -4.153867     11.462190
  C      -2.846737     -4.642792      8.889457
  C      -3.085190     -4.928877      7.539509
  C      -4.424582     -4.983642      7.040875
  O      -4.719588     -5.122899      5.826217
  H      -2.940150     -2.245385      0.038351
  H      -3.873239      1.047904     -1.223473
  H      -4.520578      2.597259      2.258536
  H      -4.342567      0.880009      3.609279
  H      -4.356874     -0.713934      5.246646
  H      -6.272507     -3.516830      5.093670
  H      -7.563862     -2.228664      6.239063
  H     -10.072048     -0.872924      3.645713
  H      -8.519633     -2.664778      0.778485
  H      -7.150586     -3.782917     -0.396644
  H       0.091191     -5.988164      6.742462
  H       0.955566     -5.571899     10.281255
  H      -2.414713     -4.118349     11.355529
  H      -3.684329     -4.316763      9.515821
  H      -5.254158     -4.985178      7.771194
  N      -1.535061     -3.342693      4.624511
  N      -0.617421     -2.745273      4.818111
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.382239201307
  N      -2.938168     -3.343129      2.466926
  C      -2.347112     -4.131185      1.383199
  C      -1.796476     -5.432594      1.926170
  N      -2.804031     -6.083054      2.810272
  C      -3.947420     -6.600343      1.973458
  C      -5.272658     -6.239181      2.613485
  N      -5.217115     -4.895038      3.185409
  Mo     -3.481622     -4.416264      4.171234
  N      -2.215176     -5.655744      5.407258
  C      -1.378228     -6.645561      4.735671
  C      -2.195197     -7.196569      3.585888
  H      -1.138335     -7.464482      5.431666
  H      -0.417084     -6.222442      4.389292
  H      -3.022546     -7.794390      3.992503
  H      -1.597603     -7.832931      2.912043
  H      -6.070983     -6.327886      1.864543
  H      -5.512373     -6.940029      3.435592
  H      -3.895878     -6.131140      0.987889
  H      -3.838296     -7.688158      1.854225
  H      -1.518031     -3.572371      0.918903
  H      -3.098823     -4.322161      0.598367
  H      -0.888145     -5.257666      2.517246
  H      -1.542425     -6.110633      1.092872
  C      -3.297626     -2.066749      2.179519
  C      -3.221770     -1.572999      0.846850
  C      -3.527130     -0.272546      0.488749
  C      -3.504144      0.049711     -0.965223
  O      -3.068846     -0.728400     -1.807459
  C      -3.917264      0.667696      1.500374
  C      -4.176239      2.098026      1.293710
  O      -3.995611      2.739292      0.264551
  C      -4.040824      0.201700      2.799996
  C      -3.780746     -1.134303      3.184663
  C      -4.060433     -1.467767      4.527130
  O      -4.027033     -2.652957      5.020880
  C      -6.264385     -4.026516      3.019576
  C      -6.734183     -3.284676      4.131946
  C      -7.791616     -2.384993      4.065542
  C      -8.066431     -1.678808      5.337295
  O      -8.753527     -0.678801      5.486300
  C      -8.488805     -2.187938      2.834288
  C      -9.669637     -1.317247      2.674673
  O     -10.204557     -1.104089      1.588307
  C      -8.025104     -2.897562      1.729303
  C      -6.929662     -3.776075      1.760539
  C      -6.457465     -4.182478      0.437444
  O      -5.410967     -4.768226      0.155711
  C      -2.010233     -5.414893      6.716076
  C      -0.762151     -5.677707      7.350952
  C      -0.526501     -5.353586      8.675137
  C       0.834210     -5.678647      9.218544
  O       1.789950     -5.902043      8.491631
  C      -1.566300     -4.798249      9.486929
  C      -1.407060     -4.360863     10.877358
  O      -0.350330     -4.240137     11.488341
  C      -2.826701     -4.640502      8.910577
  C      -3.070002     -4.916272      7.558952
  C      -4.411656     -4.938198      7.066067
  O      -4.723617     -5.076010      5.858151
  H      -2.954797     -2.240730      0.029747
  H      -3.929897      1.030539     -1.253794
  H      -4.560737      2.607464      2.214129
  H      -4.369516      0.899460      3.576217
  H      -4.376425     -0.673155      5.216338
  H      -6.261731     -3.461614      5.095753
  H      -7.529589     -2.131289      6.210404
  H     -10.072347     -0.865835      3.603920
  H      -8.529493     -2.724431      0.774144
  H      -7.140361     -3.851559     -0.382070
  H       0.064971     -6.102583      6.782027
  H       0.916277     -5.739624     10.321533
  H      -2.378877     -4.110187     11.373393
  H      -3.653684     -4.284330      9.532375
  H      -5.234152     -4.915247      7.804311
  N      -1.485726     -3.321316      4.650273
  N      -0.570374     -2.719416      4.840316
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.383489000452
  N      -2.915051     -3.328183      2.440547
  C      -2.322262     -4.118375      1.360969
  C      -1.769834     -5.411950      1.913674
  N      -2.780890     -6.059511      2.792496
  C      -3.920326     -6.580226      1.957985
  C      -5.244065     -6.232174      2.606082
  N      -5.205505     -4.887284      3.174571
  Mo     -3.464332     -4.388776      4.151651
  N      -2.229746     -5.651082      5.411801
  C      -1.364627     -6.603743      4.725930
  C      -2.168138     -7.165595      3.572010
  H      -1.095908     -7.427146      5.405943
  H      -0.419349     -6.144084      4.385664
  H      -2.989647     -7.775495      3.971911
  H      -1.555605     -7.795640      2.905631
  H      -6.047931     -6.338964      1.866151
  H      -5.466925     -6.932310      3.433458
  H      -3.876741     -6.108431      0.974675
  H      -3.803802     -7.666775      1.834167
  H      -1.495104     -3.561652      0.891181
  H      -3.072357     -4.314787      0.576374
  H      -0.868910     -5.226320      2.512161
  H      -1.500952     -6.094111      1.088401
  C      -3.269129     -2.052852      2.140984
  C      -3.174461     -1.564901      0.806857
  C      -3.470629     -0.266303      0.438225
  C      -3.423575      0.048807     -1.016320
  O      -2.964094     -0.726932     -1.845984
  C      -3.876805      0.680256      1.437201
  C      -4.126567      2.110565      1.217218
  O      -3.931020      2.743345      0.186932
  C      -4.021084      0.220472      2.735886
  C      -3.764718     -1.113561      3.130562
  C      -4.065128     -1.437712      4.470005
  O      -4.031235     -2.611251      4.981515
  C      -6.267548     -4.035275      3.026922
  C      -6.716543     -3.302416      4.154376
  C      -7.797690     -2.430886      4.128576
  C      -8.042738     -1.728360      5.408804
  O      -8.770121     -0.764013      5.589297
  C      -8.545011     -2.253850      2.924714
  C      -9.753550     -1.416158      2.808897
  O     -10.337968     -1.223589      1.745411
  C      -8.100609     -2.947001      1.802684
  C      -6.980482     -3.793712      1.790017
  C      -6.538209     -4.158647      0.444974
  O      -5.474703     -4.682377      0.115365
  C      -2.035080     -5.421904      6.720549
  C      -0.807365     -5.731936      7.378415
  C      -0.577185     -5.408190      8.701762
  C       0.759304     -5.790000      9.266155
  O       1.722103     -6.035457      8.557352
  C      -1.603893     -4.806311      9.497846
  C      -1.439096     -4.359326     10.883234
  O      -0.384860     -4.280044     11.503941
  C      -2.848744     -4.608184      8.904120
  C      -3.085645     -4.881790      7.550437
  C      -4.423982     -4.873857      7.051559
  O      -4.742231     -5.016662      5.847704
  H      -2.896388     -2.236227     -0.002724
  H      -3.827928      1.035625     -1.313071
  H      -4.525545      2.626475      2.126667
  H      -4.360482      0.921547      3.503379
  H      -4.398525     -0.634476      5.141911
  H      -6.207487     -3.469448      5.100974
  H      -7.453676     -2.157883      6.258398
  H     -10.121269     -0.959127      3.748988
  H      -8.639688     -2.781749      0.865894
  H      -7.247565     -3.815145     -0.345039
  H       0.011204     -6.190705      6.825045
  H       0.821364     -5.844603     10.370374
  H      -2.402637     -4.060095     11.366367
  H      -3.670162     -4.219331      9.512314
  H      -5.244285     -4.820827      7.791143
  N      -1.452156     -3.299661      4.656482
  N      -0.541056     -2.692358      4.849783
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.384508859359
  N      -2.910672     -3.314959      2.442040
  C      -2.327644     -4.103955      1.354956
  C      -1.772302     -5.395731      1.905687
  N      -2.781221     -6.039851      2.788507
  C      -3.923795     -6.560248      1.963467
  C      -5.239437     -6.225981      2.633579
  N      -5.204696     -4.880610      3.200092
  Mo     -3.453685     -4.370007      4.155104
  N      -2.239152     -5.650687      5.417751
  C      -1.354537     -6.569772      4.712818
  C      -2.158702     -7.142333      3.564998
  H      -1.048616     -7.395026      5.374672
  H      -0.430207     -6.074534      4.365856
  H      -2.971672     -7.760185      3.969817
  H      -1.540715     -7.768721      2.899835
  H      -6.055405     -6.344529      1.908863
  H      -5.440167     -6.927462      3.465775
  H      -3.897836     -6.079626      0.983922
  H      -3.803827     -7.645183      1.826765
  H      -1.505374     -3.549189      0.874664
  H      -3.085878     -4.299549      0.577890
  H      -0.872226     -5.202484      2.502779
  H      -1.498949     -6.079827      1.083413
  C      -3.261732     -2.037616      2.138709
  C      -3.163437     -1.549005      0.804318
  C      -3.452804     -0.248782      0.435281
  C      -3.397966      0.067427     -1.019298
  O      -2.968256     -0.721294     -1.852425
  C      -3.861244      0.699508      1.432023
  C      -4.102809      2.131202      1.209911
  O      -3.897066      2.763143      0.181485
  C      -4.013001      0.239427      2.729144
  C      -3.759414     -1.095232      3.123485
  C      -4.068561     -1.419455      4.461118
  O      -4.030112     -2.589095      4.976807
  C      -6.270867     -4.034691      3.040273
  C      -6.721986     -3.279531      4.152693
  C      -7.816289     -2.425265      4.115280
  C      -8.064357     -1.697843      5.381223
  O      -8.816144     -0.750635      5.550216
  C      -8.574763     -2.288138      2.912657
  C      -9.797950     -1.473056      2.783633
  O     -10.406413     -1.337295      1.724956
  C      -8.125377     -2.997725      1.803184
  C      -6.992793     -3.827116      1.802571
  C      -6.541135     -4.204561      0.463604
  O      -5.480732     -4.742913      0.149447
  C      -2.038527     -5.431885      6.727320
  C      -0.821762     -5.778377      7.389667
  C      -0.582633     -5.459216      8.712445
  C       0.738436     -5.886449      9.278849
  O       1.693142     -6.169650      8.573034
  C      -1.591239     -4.824816      9.507361
  C      -1.408320     -4.373341     10.888484
  O      -0.350371     -4.324994     11.506029
  C      -2.828962     -4.594699      8.912262
  C      -3.073428     -4.863576      7.558612
  C      -4.412496     -4.829051      7.066080
  O      -4.745067     -4.971414      5.866154
  H      -2.884874     -2.219358     -0.005909
  H      -3.818837      1.047215     -1.317846
  H      -4.499000      2.650235      2.119201
  H      -4.354074      0.940234      3.496413
  H      -4.413679     -0.613921      5.125187
  H      -6.207116     -3.419333      5.099837
  H      -7.437242     -2.078204      6.227582
  H     -10.160958     -0.990363      3.712824
  H      -8.670933     -2.859217      0.865527
  H      -7.264593     -3.907237     -0.332790
  H      -0.014932     -6.261603      6.839950
  H       0.785169     -5.973761     10.382111
  H      -2.359365     -4.033778     11.370297
  H      -3.640326     -4.181068      9.518143
  H      -5.224193     -4.749796      7.813525
  N      -1.433267     -3.291671      4.665596
  N      -0.523210     -2.682529      4.857017
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.384692427766
  N      -2.916926     -3.306718      2.453596
  C      -2.350940     -4.094640      1.353674
  C      -1.793587     -5.388602      1.896354
  N      -2.797297     -6.026403      2.789843
  C      -3.947289     -6.542536      1.976947
  C      -5.250589     -6.220577      2.675375
  N      -5.211004     -4.874490      3.240575
  Mo     -3.448716     -4.357389      4.166759
  N      -2.249111     -5.652416      5.422339
  C      -1.356593     -6.550682      4.700390
  C      -2.167282     -7.129239      3.561317
  H      -1.018993     -7.376950      5.345172
  H      -0.450808     -6.029279      4.342925
  H      -2.974850     -7.748347      3.974869
  H      -1.550806     -7.756244      2.894964
  H      -6.082599     -6.346252      1.969720
  H      -5.426624     -6.923859      3.511987
  H      -3.942397     -6.048804      1.002698
  H      -3.827655     -7.625527      1.822606
  H      -1.534329     -3.542917      0.860883
  H      -3.122800     -4.285115      0.588413
  H      -0.889258     -5.191509      2.485642
  H      -1.525190     -6.074707      1.074237
  C      -3.262727     -2.025235      2.150735
  C      -3.168497     -1.535321      0.816327
  C      -3.450768     -0.232069      0.450055
  C      -3.402384      0.083761     -1.005633
  O      -2.939926     -0.688826     -1.837189
  C      -3.849087      0.718540      1.449383
  C      -4.080111      2.152741      1.230065
  O      -3.873427      2.785310      0.201820
  C      -4.002301      0.256899      2.745730
  C      -3.754619     -1.079815      3.136150
  C      -4.066672     -1.407327      4.473207
  O      -4.024524     -2.578550      4.984921
  C      -6.278468     -4.032400      3.059547
  C      -6.741931     -3.244423      4.144104
  C      -7.848425     -2.407204      4.074471
  C      -8.115003     -1.646683      5.317206
  O      -8.905803     -0.727572      5.464529
  C      -8.603703     -2.320736      2.863902
  C      -9.839338     -1.529056      2.699287
  O     -10.449338     -1.449204      1.635230
  C      -8.136009     -3.056380      1.778669
  C      -6.993365     -3.870823      1.812910
  C      -6.514412     -4.283293      0.493048
  O      -5.432226     -4.799168      0.216064
  C      -2.033517     -5.440917      6.732873
  C      -0.820215     -5.812404      7.388181
  C      -0.565442     -5.500220      8.710595
  C       0.746127     -5.963490      9.269330
  O       1.703262     -6.235188      8.561208
  C      -1.555199     -4.844520      9.512335
  C      -1.348262     -4.392696     10.889829
  O      -0.283125     -4.372012     11.497402
  C      -2.791513     -4.589753      8.925237
  C      -3.050671     -4.853476      7.573113
  C      -4.392366     -4.792042      7.092651
  O      -4.741655     -4.931734      5.896533
  H      -2.899045     -2.204500      0.001540
  H      -3.773330      1.086775     -1.295195
  H      -4.472051      2.672578      2.141873
  H      -4.338717      0.957298      3.516310
  H      -4.418978     -0.602782      5.135077
  H      -6.232371     -3.347932      5.098148
  H      -7.472247     -1.980990      6.172573
  H     -10.199571     -0.996626      3.602574
  H      -8.676707     -2.953269      0.833028
  H      -7.215669     -3.995875     -0.327635
  H      -0.025063     -6.311981      6.835562
  H       0.794340     -6.056931     10.372727
  H      -2.286442     -4.028595     11.380564
  H      -3.591155     -4.157483      9.535012
  H      -5.192824     -4.688476      7.849936
  N      -1.426854     -3.295339      4.671165
  N      -0.516610     -2.687996      4.858138
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.385543563511
  N      -2.904565     -3.301479      2.434975
  C      -2.336356     -4.091373      1.335993
  C      -1.784939     -5.387533      1.880568
  N      -2.792443     -6.019337      2.774117
  C      -3.939476     -6.538060      1.960094
  C      -5.242604     -6.220495      2.661603
  N      -5.206749     -4.870302      3.219778
  Mo     -3.447822     -4.346644      4.144103
  N      -2.264863     -5.640313      5.410851
  C      -1.366022     -6.538351      4.695665
  C      -2.168105     -7.120458      3.553441
  H      -1.025015     -7.362665      5.340712
  H      -0.462812     -6.010958      4.340753
  H      -2.979887     -7.735522      3.964785
  H      -1.548304     -7.751570      2.894302
  H      -6.079612     -6.357102      1.963965
  H      -5.406657     -6.919176      3.504363
  H      -3.937365     -6.041161      0.987905
  H      -3.817048     -7.620334      1.802305
  H      -1.516300     -3.542433      0.846461
  H      -3.107328     -4.278219      0.569036
  H      -0.881570     -5.190462      2.471387
  H      -1.516355     -6.076413      1.061254
  C      -3.232717     -2.014874      2.131430
  C      -3.109356     -1.520354      0.801655
  C      -3.362423     -0.210350      0.437525
  C      -3.271098      0.114079     -1.014093
  O      -2.823004     -0.670360     -1.842670
  C      -3.766580      0.740958      1.433761
  C      -3.971290      2.179751      1.218818
  O      -3.734114      2.815681      0.199126
  C      -3.950904      0.274999      2.724720
  C      -3.726995     -1.066314      3.112993
  C      -4.062464     -1.395805      4.444153
  O      -4.030836     -2.570003      4.951122
  C      -6.288472     -4.041378      3.058436
  C      -6.736576     -3.261124      4.154731
  C      -7.865905     -2.452473      4.119547
  C      -8.116278     -1.703543      5.372490
  O      -8.937444     -0.817178      5.551571
  C      -8.661094     -2.387768      2.933567
  C      -9.921223     -1.628097      2.805224
  O     -10.575288     -1.584096      1.765442
  C      -8.206978     -3.110759      1.834064
  C      -7.042503     -3.894472      1.832484
  C      -6.595726     -4.289454      0.495929
  O      -5.509230     -4.772510      0.179740
  C      -2.052768     -5.425164      6.722430
  C      -0.842535     -5.795931      7.382556
  C      -0.592837     -5.483575      8.706293
  C       0.714265     -5.950321      9.271419
  O       1.673352     -6.227041      8.567791
  C      -1.584555     -4.825279      9.502959
  C      -1.380034     -4.372061     10.880138
  O      -0.315482     -4.353658     11.489001
  C      -2.817452     -4.567408      8.910164
  C      -3.071523     -4.833305      7.557581
  C      -4.410126     -4.761248      7.070267
  O      -4.754255     -4.903015      5.873200
  H      -2.833856     -2.187721     -0.012611
  H      -3.649695      1.111846     -1.311242
  H      -4.373202      2.699800      2.126216
  H      -4.290851      0.975882      3.493235
  H      -4.423336     -0.592400      5.102365
  H      -6.196953     -3.351798      5.093823
  H      -7.425842     -2.009336      6.200988
  H     -10.262769     -1.095466      3.715503
  H      -8.778263     -3.020613      0.905305
  H      -7.333890     -4.022794     -0.298939
  H      -0.044907     -6.297201      6.835286
  H       0.748299     -6.069823     10.372852
  H      -2.317637     -4.002734     11.367898
  H      -3.618351     -4.130208      9.514704
  H      -5.213077     -4.646180      7.823191
  N      -1.437485     -3.288728      4.660518
  N      -0.528116     -2.679325      4.853429
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.385794445239
  N      -2.902314     -3.296105      2.418897
  C      -2.336789     -4.089833      1.319361
  C      -1.790755     -5.389207      1.863133
  N      -2.798439     -6.013011      2.761660
  C      -3.947099     -6.533281      1.951499
  C      -5.245000     -6.222685      2.664880
  N      -5.211344     -4.865892      3.210855
  Mo     -3.452035     -4.334291      4.126983
  N      -2.283649     -5.628361      5.400850
  C      -1.385015     -6.532523      4.691498
  C      -2.181710     -7.114261      3.547285
  H      -1.044424     -7.355404      5.338121
  H      -0.481858     -6.004294      4.337120
  H      -3.000126     -7.721559      3.957370
  H      -1.563253     -7.751559      2.893210
  H      -6.091250     -6.373812      1.982501
  H      -5.388872     -6.914007      3.517286
  H      -3.954234     -6.029673      0.983127
  H      -3.821014     -7.614123      1.786397
  H      -1.513559     -3.544977      0.831478
  H      -3.109696     -4.271275      0.553057
  H      -0.884222     -5.195156      2.450520
  H      -1.529431     -6.081519      1.044764
  C      -3.205492     -2.001798      2.118070
  C      -3.054778     -1.501485      0.793634
  C      -3.272605     -0.183006      0.435433
  C      -3.141735      0.152507     -1.010377
  O      -2.685374     -0.631590     -1.835065
  C      -3.673906      0.768956      1.431513
  C      -3.847056      2.212893      1.224839
  O      -3.581012      2.851930      0.213989
  C      -3.888787      0.297770      2.716094
  C      -3.695203     -1.049530      3.099013
  C      -4.054131     -1.381373      4.423364
  O      -4.037355     -2.560322      4.922068
  C      -6.307386     -4.052877      3.061762
  C      -6.749907     -3.273997      4.161074
  C      -7.902852     -2.498231      4.146704
  C      -8.151855     -1.760485      5.406431
  O      -9.012971     -0.918890      5.612962
  C      -8.725585     -2.462572      2.978427
  C     -10.007242     -1.736220      2.870653
  O     -10.687607     -1.726678      1.846685
  C      -8.272414     -3.175107      1.871560
  C      -7.085829     -3.924482      1.848321
  C      -6.650076     -4.294554      0.500821
  O      -5.564620     -4.765725      0.163142
  C      -2.067963     -5.409253      6.711972
  C      -0.855997     -5.777379      7.368718
  C      -0.605215     -5.467124      8.692990
  C       0.701524     -5.935491      9.257045
  O       1.672718     -6.173782      8.555910
  C      -1.595741     -4.809927      9.491183
  C      -1.385902     -4.359064     10.867958
  O      -0.317247     -4.342721     11.470118
  C      -2.828791     -4.548539      8.900032
  C      -3.084351     -4.814440      7.547851
  C      -4.422154     -4.727941      7.060025
  O      -4.765876     -4.869180      5.863426
  H      -2.781589     -2.167026     -0.022802
  H      -3.497965      1.158357     -1.307534
  H      -4.254225      2.733489      2.129551
  H      -4.227638      0.999404      3.484364
  H      -4.420245     -0.580173      5.080678
  H      -6.190033     -3.344896      5.089857
  H      -7.422025     -2.031028      6.213060
  H     -10.330461     -1.182767      3.774960
  H      -8.862220     -3.099883      0.953139
  H      -7.430610     -4.094069     -0.272701
  H      -0.057480     -6.277232      6.821472
  H       0.735586     -6.059988     10.357962
  H      -2.320427     -3.989782     11.361223
  H      -3.628144     -4.108485      9.504495
  H      -5.224494     -4.600271      7.811623
  N      -1.457063     -3.285246      4.649812
  N      -0.548687     -2.674503      4.847149
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.386263973675
  N      -2.907841     -3.287835      2.407715
  C      -2.349739     -4.086685      1.305733
  C      -1.807825     -5.389783      1.846290
  N      -2.812072     -6.004050      2.754273
  C      -3.966314     -6.525235      1.953046
  C      -5.253830     -6.225880      2.687785
  N      -5.222242     -4.860893      3.217943
  Mo     -3.458531     -4.317565      4.117467
  N      -2.304274     -5.614652      5.395004
  C      -1.408762     -6.526280      4.688846
  C      -2.202889     -7.106282      3.544592
  H      -1.067489     -7.347648      5.336533
  H      -0.506168     -5.997640      4.332351
  H      -3.028583     -7.703804      3.955042
  H      -1.589036     -7.750862      2.893746
  H      -6.113556     -6.394684      2.027792
  H      -5.368763     -6.907971      3.551926
  H      -3.989837     -6.010509      0.990888
  H      -3.835295     -7.603587      1.775296
  H      -1.524311     -3.546839      0.817087
  H      -3.127722     -4.261571      0.542978
  H      -0.894861     -5.200279      2.425836
  H      -1.559501     -6.085996      1.027545
  C      -3.180313     -1.984260      2.111643
  C      -3.003346     -1.477558      0.792978
  C      -3.181566     -0.149867      0.443503
  C      -3.012207      0.198322     -0.995057
  O      -2.561618     -0.589222     -1.820071
  C      -3.574807      0.802454      1.441528
  C      -3.712952      2.251547      1.246354
  O      -3.417586      2.893993      0.245480
  C      -3.820549      0.325621      2.718717
  C      -3.661736     -1.028098      3.093815
  C      -4.044980     -1.362589      4.410342
  O      -4.044820     -2.547332      4.898064
  C      -6.333316     -4.067684      3.071064
  C      -6.775644     -3.271856      4.158000
  C      -7.953781     -2.533857      4.148117
  C      -8.209640     -1.791799      5.403994
  O      -9.115476     -1.002849      5.627805
  C      -8.797682     -2.548214      2.994294
  C     -10.099333     -1.857758      2.888938
  O     -10.811485     -1.923725      1.888424
  C      -8.337973     -3.265360      1.892730
  C      -7.129362     -3.978465      1.865222
  C      -6.695444     -4.344027      0.515721
  O      -5.584890     -4.740254      0.162692
  C      -2.077615     -5.391800      6.704547
  C      -0.860324     -5.758083      7.350620
  C      -0.601460     -5.451741      8.674469
  C       0.709004     -5.920477      9.229120
  O       1.674163     -6.159131      8.519725
  C      -1.586438     -4.796851      9.480505
  C      -1.362700     -4.350828     10.856159
  O      -0.285611     -4.338086     11.444030
  C      -2.822367     -4.529443      8.897744
  C      -3.086390     -4.793303      7.546899
  C      -4.425408     -4.687236      7.065410
  O      -4.774381     -4.825490      5.870938
  H      -2.737879     -2.140734     -0.027817
  H      -3.353456      1.209612     -1.291159
  H      -4.121801      2.772606      2.150042
  H      -4.155673      1.027925      3.488059
  H      -4.415613     -0.564752      5.068367
  H      -6.199699     -3.303914      5.078590
  H      -7.439293     -2.003808      6.190153
  H     -10.415966     -1.276811      3.777948
  H      -8.940646     -3.219912      0.980673
  H      -7.484179     -4.155311     -0.252459
  H      -0.063245     -6.254972      6.798495
  H       0.733576     -6.103299     10.322224
  H      -2.290553     -3.982621     11.362170
  H      -3.616646     -4.086344      9.506694
  H      -5.223083     -4.543960      7.819389
  N      -1.483981     -3.282426      4.642163
  N      -0.576969     -2.670060      4.842801
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.386566577393
  N      -2.911143     -3.278070      2.405236
  C      -2.349515     -4.075788      1.304675
  C      -1.808511     -5.379690      1.843541
  N      -2.813071     -5.994393      2.749138
  C      -3.968176     -6.513409      1.947315
  C      -5.252339     -6.226074      2.691247
  N      -5.228105     -4.859782      3.220011
  Mo     -3.462105     -4.308073      4.115940
  N      -2.313127     -5.612252      5.393838
  C      -1.416338     -6.522243      4.686149
  C      -2.207689     -7.098684      3.538395
  H      -1.078088     -7.344366      5.334436
  H      -0.512011     -5.993876      4.333083
  H      -3.035597     -7.696296      3.944412
  H      -1.593606     -7.742073      2.886763
  H      -6.116266     -6.401438      2.037894
  H      -5.355168     -6.907751      3.557119
  H      -3.997899     -5.988099      0.991117
  H      -3.831380     -7.589022      1.757952
  H      -1.521792     -3.535197      0.820961
  H      -3.124540     -4.248556      0.538850
  H      -0.894749     -5.194113      2.423276
  H      -1.562900     -6.074402      1.022594
  C      -3.169463     -1.971275      2.113359
  C      -2.980043     -1.460993      0.797952
  C      -3.146376     -0.131012      0.452182
  C      -2.963581      0.221238     -0.983251
  O      -2.516081     -0.568119     -1.807940
  C      -3.540927      0.820165      1.450526
  C      -3.669817      2.270816      1.259981
  O      -3.363037      2.915424      0.264179
  C      -3.800364      0.339837      2.723628
  C      -3.653145     -1.016409      3.095008
  C      -4.049521     -1.353910      4.406074
  O      -4.057420     -2.540390      4.888888
  C      -6.346516     -4.078641      3.073640
  C      -6.774724     -3.253419      4.143974
  C      -7.959180     -2.525294      4.133221
  C      -8.202563     -1.754672      5.374664
  O      -9.122226     -0.983029      5.601118
  C      -8.822389     -2.578052      2.995040
  C     -10.126905     -1.894030      2.889926
  O     -10.857801     -1.997825      1.906333
  C      -8.375758     -3.322817      1.906340
  C      -7.163070     -4.028558      1.879262
  C      -6.750905     -4.435494      0.534903
  O      -5.641329     -4.826361      0.173656
  C      -2.082908     -5.391773      6.702885
  C      -0.863065     -5.759446      7.344215
  C      -0.601447     -5.458231      8.668210
  C       0.711051     -5.927764      9.217719
  O       1.685783     -6.127064      8.509729
  C      -1.584333     -4.807483      9.479652
  C      -1.353651     -4.368125     10.855852
  O      -0.272307     -4.357508     11.435898
  C      -2.821357     -4.536464      8.901336
  C      -3.088388     -4.794185      7.549784
  C      -4.428222     -4.680707      7.072236
  O      -4.780060     -4.811769      5.878763
  H      -2.715006     -2.122876     -0.023843
  H      -3.306200      1.231520     -1.280792
  H      -4.083083      2.790707      2.161945
  H      -4.137740      1.041240      3.492539
  H      -4.423913     -0.558861      5.065217
  H      -6.180763     -3.249897      5.053646
  H      -7.407372     -1.924912      6.145691
  H     -10.421287     -1.270053      3.756944
  H      -8.994185     -3.308350      1.004027
  H      -7.547211     -4.256823     -0.227485
  H      -0.066658     -6.252301      6.787973
  H       0.739647     -6.114048     10.310099
  H      -2.278099     -4.004428     11.370466
  H      -3.613554     -4.095273      9.513965
  H      -5.223634     -4.536188      7.828496
  N      -1.501928     -3.279291      4.649043
  N      -0.597431     -2.663786      4.855690
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.386884806426
  N      -2.906792     -3.261790      2.397859
  C      -2.340895     -4.063081      1.304085
  C      -1.803515     -5.365882      1.846623
  N      -2.811781     -5.977962      2.746421
  C      -3.968431     -6.488410      1.940578
  C      -5.248368     -6.213429      2.693014
  N      -5.235150     -4.846167      3.222005
  Mo     -3.461766     -4.286662      4.115755
  N      -2.323698     -5.607660      5.396930
  C      -1.426557     -6.517030      4.687559
  C      -2.215740     -7.086536      3.534618
  H      -1.099268     -7.340994      5.339361
  H      -0.515621     -5.995194      4.341202
  H      -3.047507     -7.683841      3.933120
  H      -1.602138     -7.728965      2.881554
  H      -6.115391     -6.395503      2.045033
  H      -5.340133     -6.895070      3.560016
  H      -4.001513     -5.948815      0.992298
  H      -3.826493     -7.560484      1.736014
  H      -1.508509     -3.524756      0.825714
  H      -3.110075     -4.235942      0.532689
  H      -0.889740     -5.187011      2.428356
  H      -1.561137     -6.060257      1.023874
  C      -3.146021     -1.952828      2.106459
  C      -2.946228     -1.445357      0.791372
  C      -3.104971     -0.115883      0.442524
  C      -2.923184      0.230952     -0.993778
  O      -2.436333     -0.546554     -1.806742
  C      -3.497602      0.839244      1.437791
  C      -3.619663      2.290369      1.244265
  O      -3.305869      2.931439      0.248922
  C      -3.767454      0.361728      2.709495
  C      -3.631851     -0.995615      3.083255
  C      -4.041856     -1.330130      4.389408
  O      -4.064269     -2.515676      4.872429
  C      -6.363534     -4.082310      3.080011
  C      -6.788466     -3.241164      4.139453
  C      -7.985834     -2.534612      4.132086
  C      -8.228553     -1.750658      5.366079
  O      -9.175903     -1.018831      5.607365
  C      -8.864621     -2.622876      3.008523
  C     -10.175029     -1.951963      2.905940
  O     -10.926507     -2.098514      1.943683
  C      -8.421272     -3.380996      1.927676
  C      -7.197483     -4.066543      1.896146
  C      -6.794637     -4.485375      0.552671
  O      -5.684166     -4.863981      0.182683
  C      -2.089620     -5.390599      6.705116
  C      -0.868148     -5.765606      7.342017
  C      -0.602237     -5.470182      8.665492
  C       0.712062     -5.943587      9.208527
  O       1.683713     -6.138282      8.495898
  C      -1.580064     -4.820053      9.483195
  C      -1.339113     -4.388927     10.859633
  O      -0.252681     -4.384344     11.430040
  C      -2.817005     -4.540112      8.909846
  C      -3.088319     -4.789019      7.557201
  C      -4.429026     -4.663182      7.085212
  O      -4.785597     -4.781377      5.893222
  H      -2.684512     -2.111143     -0.028160
  H      -3.224704      1.255404     -1.287054
  H      -4.036237      2.813896      2.142087
  H      -4.106087      1.066298      3.474658
  H      -4.416444     -0.534658      5.048097
  H      -6.181541     -3.206335      5.039623
  H      -7.409636     -1.877032      6.120130
  H     -10.457457     -1.300912      3.756708
  H      -9.051627     -3.393229      1.033854
  H      -7.608332     -4.348026     -0.199505
  H      -0.075055     -6.256638      6.780090
  H       0.733453     -6.171373     10.293161
  H      -2.257645     -4.026749     11.384811
  H      -3.604861     -4.098332      9.527157
  H      -5.221035     -4.517887      7.845185
  N      -1.518647     -3.274055      4.661131
  N      -0.616648     -2.656997      4.876742
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.387222030874
  N      -2.906067     -3.247603      2.382525
  C      -2.344614     -4.058125      1.293376
  C      -1.814732     -5.361587      1.840338
  N      -2.824989     -5.963201      2.743087
  C      -3.987950     -6.465180      1.941634
  C      -5.256302     -6.202102      2.713219
  N      -5.251187     -4.829327      3.231492
  Mo     -3.464782     -4.260065      4.111243
  N      -2.343431     -5.599373      5.396617
  C      -1.448504     -6.511309      4.686107
  C      -2.238640     -7.075551      3.532348
  H      -1.128335     -7.336656      5.339742
  H      -0.533397     -5.995171      4.342117
  H      -3.074807     -7.668277      3.928271
  H      -1.628494     -7.721620      2.879323
  H      -6.131660     -6.400605      2.082932
  H      -5.324043     -6.877142      3.587664
  H      -4.033277     -5.912092      1.001104
  H      -3.843648     -7.533847      1.720965
  H      -1.507640     -3.527764      0.814196
  H      -3.113330     -4.229075      0.520498
  H      -0.897818     -5.188981      2.418718
  H      -1.581093     -6.059645      1.017651
  C      -3.113962     -1.933011      2.090952
  C      -2.888231     -1.425260      0.778957
  C      -3.016496     -0.091420      0.432451
  C      -2.808449      0.259587     -0.999748
  O      -2.332804     -0.524262     -1.813375
  C      -3.405285      0.867701      1.425566
  C      -3.498025      2.321632      1.235305
  O      -3.159206      2.959494      0.246136
  C      -3.700816      0.391693      2.691715
  C      -3.594130     -0.968886      3.063697
  C      -4.025496     -1.298484      4.363275
  O      -4.068497     -2.484133      4.845206
  C      -6.392959     -4.086925      3.093033
  C      -6.835035     -3.248674      4.148667
  C      -8.056355     -2.584554      4.146932
  C      -8.321267     -1.815017      5.386168
  O      -9.312111     -1.153966      5.654912
  C      -8.940868     -2.707761      3.030944
  C     -10.268286     -2.071677      2.929084
  O     -11.026147     -2.257394      1.978267
  C      -8.478243     -3.453283      1.949215
  C      -7.232411     -4.097453      1.912289
  C      -6.811980     -4.480533      0.563166
  O      -5.683670     -4.793810      0.186365
  C      -2.099115     -5.381889      6.703639
  C      -0.875164     -5.766125      7.332295
  C      -0.599142     -5.475470      8.654492
  C       0.714531     -5.961220      9.189044
  O       1.694468     -6.117113      8.478363
  C      -1.566454     -4.819745      9.479722
  C      -1.307292     -4.393692     10.853984
  O      -0.213271     -4.401450     11.410201
  C      -2.804040     -4.527050      8.914884
  C      -3.085372     -4.770121      7.562984
  C      -4.427085     -4.622772      7.100001
  O      -4.792527     -4.728615      5.910357
  H      -2.628735     -2.093441     -0.039477
  H      -3.105289      1.284867     -1.295815
  H      -3.917512      2.850486      2.128907
  H      -4.036128      1.100734      3.454540
  H      -4.398688     -0.500605      5.019906
  H      -6.228296     -3.191406      5.047005
  H      -7.477920     -1.886438      6.120870
  H     -10.552255     -1.398714      3.762199
  H      -9.109918     -3.483859      1.056599
  H      -7.634926     -4.381378     -0.185469
  H      -0.089008     -6.260737      6.763751
  H       0.737781     -6.202633     10.271076
  H      -2.215948     -4.026616     11.392928
  H      -3.583714     -4.078174      9.537875
  H      -5.212140     -4.468730      7.865992
  N      -1.541363     -3.271949      4.659943
  N      -0.640588     -2.656068      4.881365
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.387461015628
  N      -2.905456     -3.242044      2.375157
  C      -2.335647     -4.052549      1.289747
  C      -1.811481     -5.357909      1.838671
  N      -2.826551     -5.957190      2.738183
  C      -3.988866     -6.457238      1.935357
  C      -5.255545     -6.203764      2.711557
  N      -5.257072     -4.829640      3.227063
  Mo     -3.468586     -4.252391      4.105682
  N      -2.352841     -5.597040      5.392369
  C      -1.457666     -6.511004      4.684872
  C      -2.244434     -7.071815      3.527613
  H      -1.144034     -7.338246      5.339135
  H      -0.539397     -5.998175      4.345739
  H      -3.081797     -7.665260      3.919389
  H      -1.631921     -7.717004      2.875804
  H      -6.131890     -6.411460      2.086249
  H      -5.313893     -6.877330      3.587876
  H      -4.039015     -5.898046      0.998896
  H      -3.841489     -7.523918      1.706368
  H      -1.494643     -3.523384      0.816632
  H      -3.098255     -4.222068      0.510459
  H      -0.896473     -5.186744      2.420072
  H      -1.575634     -6.055407      1.016093
  C      -3.105883     -1.926443      2.082785
  C      -2.858488     -1.415290      0.775542
  C      -2.975522     -0.079952      0.431656
  C      -2.739176      0.275768     -0.995232
  O      -2.257139     -0.508545     -1.804673
  C      -3.378017      0.877711      1.421078
  C      -3.460033      2.332529      1.233007
  O      -3.100491      2.970947      0.251459
  C      -3.694313      0.399497      2.681148
  C      -3.596126     -0.962309      3.050984
  C      -4.043260     -1.294041      4.344634
  O      -4.089607     -2.481049      4.824145
  C      -6.404174     -4.095551      3.094798
  C      -6.834709     -3.246711      4.146757
  C      -8.062219     -2.594201      4.156675
  C      -8.321056     -1.821809      5.395495
  O      -9.321879     -1.182237      5.678564
  C      -8.961808     -2.735373      3.054751
  C     -10.293320     -2.105992      2.963189
  O     -11.065208     -2.309691      2.027433
  C      -8.507403     -3.484563      1.971713
  C      -7.256987     -4.118563      1.924101
  C      -6.844051     -4.501880      0.572335
  O      -5.715746     -4.808099      0.189551
  C      -2.105901     -5.376974      6.700096
  C      -0.879159     -5.756785      7.325770
  C      -0.601994     -5.468906      8.648753
  C       0.713603     -5.951715      9.180317
  O       1.695300     -6.095813      8.469468
  C      -1.570490     -4.818923      9.476497
  C      -1.307760     -4.396126     10.851103
  O      -0.210799     -4.401219     11.401602
  C      -2.809550     -4.528501      8.914194
  C      -3.092115     -4.769638      7.562181
  C      -4.433802     -4.618424      7.100130
  O      -4.799128     -4.715312      5.909519
  H      -2.586695     -2.081627     -0.040348
  H      -3.040845      1.298282     -1.296135
  H      -3.890829      2.861501      2.121386
  H      -4.037392      1.107739      3.441341
  H      -4.423912     -0.497910      4.998897
  H      -6.214634     -3.174127      5.035735
  H      -7.455560     -1.854734      6.107181
  H     -10.566012     -1.418459      3.788298
  H      -9.149234     -3.524945      1.086682
  H      -7.675395     -4.419843     -0.169347
  H      -0.092596     -6.247317      6.754312
  H       0.734358     -6.211010     10.258465
  H      -2.213888     -4.027420     11.393388
  H      -3.589360     -4.082151      9.539008
  H      -5.218410     -4.468790      7.867468
  N      -1.570863     -3.272140      4.659500
  N      -0.672318     -2.653852      4.890167
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.387567431541
  N      -2.893298     -3.233950      2.368851
  C      -2.305873     -4.044847      1.293447
  C      -1.794117     -5.352003      1.850236
  N      -2.821935     -5.947264      2.738487
  C      -3.980862     -6.436954      1.926332
  C      -5.251758     -6.191048      2.697734
  N      -5.261176     -4.820855      3.222264
  Mo     -3.466005     -4.240345      4.105098
  N      -2.359410     -5.599702      5.393160
  C      -1.465876     -6.516988      4.689372
  C      -2.249194     -7.068580      3.525471
  H      -1.166802     -7.350169      5.343209
  H      -0.539900     -6.012933      4.360115
  H      -3.088328     -7.664306      3.908993
  H      -1.632713     -7.711039      2.874394
  H      -6.123371     -6.400749      2.066235
  H      -5.313240     -6.870767      3.569259
  H      -4.026828     -5.870339      0.994373
  H      -3.834320     -7.501854      1.687271
  H      -1.456525     -3.518696      0.832081
  H      -3.054378     -4.213407      0.500377
  H      -0.886262     -5.182369      2.442643
  H      -1.548221     -6.049093      1.030163
  C      -3.095381     -1.921047      2.069117
  C      -2.827841     -1.410842      0.764573
  C      -2.947513     -0.077987      0.415684
  C      -2.688982      0.274380     -1.008762
  O      -2.195998     -0.512424     -1.808891
  C      -3.373912      0.880537      1.395219
  C      -3.456201      2.334343      1.199986
  O      -3.078409      2.969852      0.223366
  C      -3.707174      0.404598      2.651310
  C      -3.605403     -0.955645      3.026064
  C      -4.065205     -1.285828      4.315521
  O      -4.110799     -2.470963      4.799834
  C      -6.410014     -4.089769      3.096543
  C      -6.833940     -3.242801      4.153435
  C      -8.065243     -2.598277      4.175231
  C      -8.323159     -1.833137      5.418599
  O      -9.346112     -1.243307      5.728775
  C      -8.974208     -2.742009      3.081155
  C     -10.306876     -2.113308      3.000262
  O     -11.092542     -2.327053      2.078486
  C      -8.526479     -3.486790      1.992198
  C      -7.273673     -4.114519      1.934139
  C      -6.865322     -4.496804      0.580432
  O      -5.737963     -4.807297      0.198293
  C      -2.110490     -5.376744      6.701503
  C      -0.883170     -5.756976      7.325887
  C      -0.604214     -5.471996      8.649525
  C       0.710875     -5.956869      9.179190
  O       1.692403     -6.100982      8.467956
  C      -1.572338     -4.823108      9.478391
  C      -1.305684     -4.402147     10.853061
  O      -0.210133     -4.424741     11.405735
  C      -2.811790     -4.532885      8.917859
  C      -3.095673     -4.771751      7.565686
  C      -4.436787     -4.616357      7.103873
  O      -4.801588     -4.697933      5.911482
  H      -2.535857     -2.078259     -0.043317
  H      -3.009022      1.287439     -1.322440
  H      -3.904219      2.865548      2.078749
  H      -4.064712      1.113271      3.404478
  H      -4.456521     -0.488863      4.962458
  H      -6.206176     -3.168650      5.037456
  H      -7.456419     -1.868256      6.129174
  H     -10.578844     -1.437067      3.835176
  H      -9.175026     -3.528490      1.112019
  H      -7.699431     -4.419234     -0.158936
  H      -0.099176     -6.247891      6.751191
  H       0.728839     -6.225374     10.255375
  H      -2.211249     -4.040744     11.401564
  H      -3.590812     -4.086815      9.544083
  H      -5.221462     -4.477631      7.873133
  N      -1.602185     -3.275441      4.665134
  N      -0.704977     -2.657317      4.910926
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.387750351814
  N      -2.877049     -3.227215      2.366660
  C      -2.271678     -4.038370      1.302554
  C      -1.772208     -5.345938      1.868874
  N      -2.813532     -5.937522      2.743652
  C      -3.968058     -6.412914      1.919098
  C      -5.246373     -6.170859      2.680230
  N      -5.262908     -4.808452      3.221810
  Mo     -3.458378     -4.229690      4.110482
  N      -2.361712     -5.607943      5.399581
  C      -1.470320     -6.526720      4.697047
  C      -2.251276     -7.067088      3.526195
  H      -1.184884     -7.367238      5.348200
  H      -0.536806     -6.030721      4.377862
  H      -3.092614     -7.664956      3.900855
  H      -1.631589     -7.706355      2.874760
  H      -6.110227     -6.375668      2.035740
  H      -5.319244     -6.861680      3.542321
  H      -4.003936     -5.839539      0.990980
  H      -3.825300     -7.476586      1.671293
  H      -1.414096     -3.514996      0.853102
  H      -3.005146     -4.206670      0.495525
  H      -0.873227     -5.176778      2.474613
  H      -1.513610     -6.043452      1.053003
  C      -3.087226     -1.919236      2.057151
  C      -2.809460     -1.413740      0.752084
  C      -2.941908     -0.085954      0.393098
  C      -2.676464      0.256957     -1.033032
  O      -2.156274     -0.526509     -1.818611
  C      -3.389882      0.875221      1.361288
  C      -3.481690      2.326558      1.153172
  O      -3.096530      2.956979      0.176159
  C      -3.729840      0.404785      2.617266
  C      -3.616044     -0.951874      3.001564
  C      -4.080492     -1.277252      4.290333
  O      -4.121868     -2.457772      4.784603
  C      -6.411652     -4.076986      3.101015
  C      -6.844121     -3.251716      4.172844
  C      -8.079558     -2.616324      4.203138
  C      -8.349790     -1.878975      5.460415
  O      -9.372365     -1.286968      5.767423
  C      -8.985410     -2.745054      3.104469
  C     -10.320489     -2.120488      3.031115
  O     -11.094926     -2.302704      2.093419
  C      -8.532692     -3.469579      2.004311
  C      -7.276657     -4.089784      1.939151
  C      -6.864403     -4.456067      0.582235
  O      -5.734432     -4.758881      0.201835
  C      -2.111322     -5.383812      6.707536
  C      -0.886532     -5.772098      7.332413
  C      -0.604292     -5.488595      8.655669
  C       0.706778     -5.984282      9.184557
  O       1.684660     -6.144891      8.471736
  C      -1.568444     -4.832570      9.484363
  C      -1.298308     -4.411264     10.858528
  O      -0.200864     -4.427964     11.407336
  C      -2.806486     -4.536935      8.924467
  C      -3.092712     -4.774469      7.572541
  C      -4.432919     -4.613750      7.111419
  O      -4.798316     -4.681853      5.918179
  H      -2.500250     -2.084419     -0.046559
  H      -3.004742      1.263868     -1.357721
  H      -3.945915      2.860853      2.021685
  H      -4.101542      1.114806      3.362260
  H      -4.481790     -0.477245      4.927619
  H      -6.220620     -3.192751      5.060511
  H      -7.468831     -1.879548      6.154403
  H     -10.593796     -1.453100      3.872779
  H      -9.179487     -3.501779      1.122390
  H      -7.693493     -4.360794     -0.160783
  H      -0.108379     -6.270167      6.755846
  H       0.721430     -6.253515     10.260637
  H      -2.198075     -4.026331     11.400776
  H      -3.582582     -4.086276      9.551143
  H      -5.217140     -4.483985      7.882676
  N      -1.619574     -3.280282      4.674980
  N      -0.722690     -2.664755      4.934236
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.387884137944
  N      -2.882705     -3.232831      2.373568
  C      -2.279586     -4.041848      1.306432
  C      -1.776652     -5.349095      1.870123
  N      -2.814737     -5.942475      2.747618
  C      -3.970632     -6.419654      1.925107
  C      -5.249157     -6.175298      2.686418
  N      -5.261515     -4.813916      3.229236
  Mo     -3.457935     -4.238027      4.116306
  N      -2.357571     -5.612593      5.403914
  C      -1.468517     -6.531721      4.698790
  C      -2.251630     -7.071969      3.529521
  H      -1.177359     -7.371866      5.347758
  H      -0.537446     -6.032469      4.375835
  H      -3.094594     -7.666586      3.906532
  H      -1.635340     -7.713093      2.877008
  H      -6.113190     -6.376214      2.041116
  H      -5.323504     -6.867165      3.547526
  H      -4.006561     -5.848131      0.995739
  H      -3.829333     -7.484014      1.680160
  H      -1.423975     -3.515685      0.856195
  H      -3.016098     -4.209161      0.502115
  H      -0.876509     -5.178537      2.474293
  H      -1.519408     -6.047478      1.054765
  C      -3.099083     -1.925567      2.065060
  C      -2.830748     -1.420535      0.758043
  C      -2.968298     -0.092702      0.399049
  C      -2.711945      0.251212     -1.028574
  O      -2.187225     -0.527987     -1.815409
  C      -3.411978      0.867512      1.369416
  C      -3.510965      2.318175      1.161352
  O      -3.134944      2.949532      0.181319
  C      -3.743591      0.396633      2.627787
  C      -3.624515     -0.959299      3.012312
  C      -4.081862     -1.284790      4.303805
  O      -4.116111     -2.464515      4.799256
  C      -6.406725     -4.077181      3.100892
  C      -6.845200     -3.253166      4.170953
  C      -8.075238     -2.606807      4.190797
  C      -8.347679     -1.869124      5.447486
  O      -9.362426     -1.258912      5.745458
  C      -8.969615     -2.723408      3.081220
  C     -10.300823     -2.091830      2.995663
  O     -11.066367     -2.270162      2.049770
  C      -8.509697     -3.446803      1.983439
  C      -7.258351     -4.077909      1.928788
  C      -6.839003     -4.442140      0.573575
  O      -5.710034     -4.753942      0.197410
  C      -2.105581     -5.388701      6.710373
  C      -0.881629     -5.779590      7.334832
  C      -0.596891     -5.492505      8.656454
  C       0.713452     -5.990845      9.185121
  O       1.688653     -6.160297      8.470694
  C      -1.557916     -4.830801      9.484832
  C      -1.287520     -4.405312     10.857554
  O      -0.190424     -4.420493     11.407177
  C      -2.795976     -4.533015      8.925591
  C      -3.084506     -4.773624      7.574723
  C      -4.425099     -4.613265      7.115169
  O      -4.792301     -4.689681      5.923354
  H      -2.525901     -2.090589     -0.042872
  H      -3.039424      1.259480     -1.349850
  H      -3.972615      2.850916      2.031947
  H      -4.113909      1.105652      3.374326
  H      -4.483718     -0.485042      4.941151
  H      -6.229592     -3.201406      5.064259
  H      -7.480794     -1.900846      6.157771
  H     -10.584508     -1.434519      3.841372
  H      -9.146829     -3.469434      1.094338
  H      -7.661846     -4.334439     -0.174377
  H      -0.104776     -6.281643      6.760048
  H       0.732933     -6.244500     10.264669
  H      -2.187840     -4.019469     11.397954
  H      -3.570211     -4.078770      9.551780
  H      -5.208282     -4.476512      7.886303
  N      -1.606477     -3.281438      4.676516
  N      -0.708674     -2.666379      4.930354
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.387915348818
  N      -2.883557     -3.235650      2.379552
  C      -2.272041     -4.042137      1.314962
  C      -1.772146     -5.349858      1.879875
  N      -2.814143     -5.941782      2.753725
  C      -3.969143     -6.412625      1.926085
  C      -5.250227     -6.170943      2.684970
  N      -5.261135     -4.814615      3.238295
  Mo     -3.454813     -4.241263      4.124553
  N      -2.357014     -5.619271      5.411270
  C      -1.474478     -6.543633      4.705037
  C      -2.259315     -7.076574      3.533886
  H      -1.184893     -7.386402      5.351187
  H      -0.541630     -6.046638      4.382020
  H      -3.108500     -7.663867      3.909137
  H      -1.648028     -7.721270      2.880561
  H      -6.111878     -6.365317      2.034474
  H      -5.328019     -6.869830      3.540125
  H      -4.001644     -5.835729      0.999800
  H      -3.830469     -7.476052      1.675909
  H      -1.413754     -3.513209      0.872872
  H      -3.003565     -4.207069      0.505710
  H      -0.874795     -5.179087      2.488608
  H      -1.512036     -6.050313      1.067441
  C      -3.107785     -1.930811      2.068001
  C      -2.840251     -1.427752      0.759918
  C      -2.986139     -0.101510      0.397004
  C      -2.729183      0.240902     -1.031157
  O      -2.188951     -0.533205     -1.812395
  C      -3.438056      0.858123      1.363450
  C      -3.548333      2.306946      1.150665
  O      -3.172876      2.938176      0.170153
  C      -3.769099      0.388373      2.622740
  C      -3.640847     -0.965171      3.011617
  C      -4.096840     -1.289403      4.304218
  O      -4.119051     -2.466605      4.804536
  C      -6.403754     -4.074363      3.104554
  C      -6.851987     -3.259408      4.177388
  C      -8.078741     -2.606431      4.189771
  C      -8.358386     -1.878401      5.450492
  O      -9.371672     -1.263973      5.745627
  C      -8.959960     -2.707119      3.068098
  C     -10.289079     -2.072063      2.972954
  O     -11.033661     -2.223634      2.005710
  C      -8.489402     -3.421157      1.968762
  C      -7.241137     -4.059488      1.922237
  C      -6.812732     -4.415523      0.567727
  O      -5.684335     -4.734751      0.195999
  C      -2.099979     -5.393506      6.715547
  C      -0.877228     -5.790374      7.337897
  C      -0.586372     -5.499200      8.657069
  C       0.722848     -6.002835      9.183553
  O       1.689152     -6.197476      8.463442
  C      -1.540602     -4.827793      9.486016
  C      -1.266057     -4.397429     10.856362
  O      -0.171666     -4.430434     11.410653
  C      -2.778646     -4.524330      8.929423
  C      -3.072624     -4.768178      7.580275
  C      -4.413198     -4.602455      7.123525
  O      -4.782881     -4.683771      5.933097
  H      -2.530317     -2.097499     -0.039314
  H      -3.068093      1.243907     -1.357003
  H      -4.016824      2.838757      2.017956
  H      -4.146893      1.096335      3.366458
  H      -4.507909     -0.490102      4.936349
  H      -6.245216     -3.218914      5.077217
  H      -7.508190     -1.943571      6.177998
  H     -10.576681     -1.412716      3.815509
  H      -9.115849     -3.431032      1.071975
  H      -7.628662     -4.293777     -0.185413
  H      -0.104537     -6.299908      6.764125
  H       0.746632     -6.245612     10.265350
  H      -2.167700     -4.021242     11.401157
  H      -3.548368     -4.063140      9.555949
  H      -5.194500     -4.456871      7.894980
  N      -1.606554     -3.284786      4.681445
  N      -0.708189     -2.671282      4.936786
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.388040067848
  N      -2.878047     -3.236109      2.383676
  C      -2.248108     -4.039712      1.327317
  C      -1.758307     -5.349019      1.896984
  N      -2.811729     -5.936648      2.760068
  C      -3.963170     -6.393197      1.919910
  C      -5.249675     -6.157264      2.672167
  N      -5.261672     -4.809776      3.244677
  Mo     -3.449711     -4.240518      4.133303
  N      -2.361107     -5.629703      5.419676
  C      -1.487966     -6.562750      4.713819
  C      -2.273559     -7.081624      3.537214
  H      -1.208068     -7.411057      5.356957
  H      -0.548949     -6.073805      4.395341
  H      -3.132343     -7.659011      3.906284
  H      -1.667812     -7.730631      2.883302
  H      -6.105754     -6.341766      2.011313
  H      -5.334989     -6.868517      3.516440
  H      -3.987627     -5.805161      1.000384
  H      -3.828174     -7.454324      1.657933
  H      -1.382617     -3.508591      0.901995
  H      -2.966258     -4.200903      0.505499
  H      -0.867804     -5.180085      2.516412
  H      -1.491117     -6.051903      1.089133
  C      -3.110708     -1.935182      2.065492
  C      -2.834989     -1.435106      0.757502
  C      -2.991896     -0.112236      0.387127
  C      -2.725420      0.226160     -1.040655
  O      -2.156179     -0.540163     -1.808589
  C      -3.463805      0.847022      1.343903
  C      -3.587690      2.292971      1.121929
  O      -3.207037      2.922494      0.142099
  C      -3.801831      0.379761      2.602522
  C      -3.661420     -0.969935      2.999395
  C      -4.121412     -1.291720      4.291505
  O      -4.129229     -2.464699      4.799996
  C      -6.401939     -4.066284      3.109371
  C      -6.861721     -3.269467      4.191006
  C      -8.086933     -2.613409      4.201029
  C      -8.377971     -1.906057      5.470760
  O      -9.389917     -1.287849      5.763202
  C      -8.954440     -2.691331      3.067083
  C     -10.281588     -2.052438      2.967300
  O     -11.023082     -2.202781      1.997410
  C      -8.472534     -3.387844      1.961467
  C      -7.226068     -4.030354      1.918359
  C      -6.787647     -4.370055      0.562884
  O      -5.659054     -4.693073      0.194976
  C      -2.097609     -5.401504      6.721830
  C      -0.877286     -5.808413      7.341770
  C      -0.578570     -5.514447      8.658494
  C       0.727498     -6.028731      9.182346
  O       1.688943     -6.237455      8.459558
  C      -1.523487     -4.830406      9.488275
  C      -1.243167     -4.397000     10.856610
  O      -0.146875     -4.428056     11.407229
  C      -2.760541     -4.517105      8.934732
  C      -3.061398     -4.763096      7.587423
  C      -4.401095     -4.586725      7.133294
  O      -4.772871     -4.667968      5.943549
  H      -2.510493     -2.104785     -0.035926
  H      -3.081128      1.219758     -1.377237
  H      -4.074277      2.824239      1.979403
  H      -4.194652      1.086688      3.339380
  H      -4.547986     -0.492924      4.914110
  H      -6.263997     -3.246596      5.097633
  H      -7.539421     -1.993617      6.209081
  H     -10.589780     -1.428753      3.829563
  H      -9.088473     -3.380175      1.057465
  H      -7.596047     -4.230330     -0.195173
  H      -0.111352     -6.328692      6.768547
  H       0.760198     -6.245631     10.269282
  H      -2.139710     -4.002661     11.396974
  H      -3.523899     -4.046422      9.561921
  H      -5.180396     -4.432386      7.905049
  N      -1.618190     -3.292060      4.690149
  N      -0.719443     -2.681714      4.954300
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.388103648085
  N      -2.876378     -3.237358      2.386152
  C      -2.234454     -4.037991      1.334791
  C      -1.747897     -5.347311      1.906957
  N      -2.806822     -5.935741      2.763273
  C      -3.955182     -6.388684      1.916518
  C      -5.245863     -6.154463      2.662596
  N      -5.259819     -4.810683      3.244195
  Mo     -3.448149     -4.243192      4.137256
  N      -2.359352     -5.634473      5.423148
  C      -1.487747     -6.568892      4.717565
  C      -2.273317     -7.083675      3.539501
  H      -1.212486     -7.418593      5.360923
  H      -0.546286     -6.083694      4.401598
  H      -3.133801     -7.659630      3.906405
  H      -1.668224     -7.733189      2.885354
  H      -6.097536     -6.333327      1.994519
  H      -5.338476     -6.871402      3.501322
  H      -3.975051     -5.798208      0.998643
  H      -3.819183     -7.449191      1.652235
  H      -1.366217     -3.504094      0.918557
  H      -2.943656     -4.199603      0.505466
  H      -0.861288     -5.179059      2.531721
  H      -1.475638     -6.049480      1.100030
  C      -3.116960     -1.939176      2.063819
  C      -2.839906     -1.440472      0.755291
  C      -3.007818     -0.120636      0.380141
  C      -2.741232      0.214959     -1.048315
  O      -2.163741     -0.549039     -1.812238
  C      -3.491836      0.837692      1.331941
  C      -3.626230      2.281740      1.104041
  O      -3.247382      2.910049      0.122741
  C      -3.828790      0.371910      2.591284
  C      -3.677467     -0.975176      2.993037
  C      -4.134279     -1.295687      4.286528
  O      -4.133567     -2.465978      4.800364
  C      -6.397423     -4.062958      3.109686
  C      -6.858546     -3.274907      4.197185
  C      -8.079745     -2.611517      4.206993
  C      -8.372975     -1.909984      5.479281
  O      -9.377567     -1.276695      5.764333
  C      -8.942128     -2.674797      3.068487
  C     -10.266020     -2.029050      2.970814
  O     -11.000087     -2.155234      1.992070
  C      -8.459684     -3.364899      1.959141
  C      -7.216305     -4.013445      1.915799
  C      -6.773426     -4.345041      0.559824
  O      -5.644914     -4.672120      0.195495
  C      -2.095842     -5.406616      6.725408
  C      -0.877398     -5.817845      7.346481
  C      -0.577945     -5.523680      8.663107
  C       0.726686     -6.041339      9.187400
  O       1.683801     -6.264185      8.462992
  C      -1.520731     -4.835691      9.492179
  C      -1.241406     -4.402071     10.860944
  O      -0.144998     -4.426978     11.411434
  C      -2.756642     -4.519409      8.937833
  C      -3.058037     -4.765477      7.590636
  C      -4.397222     -4.587832      7.135929
  O      -4.769022     -4.669626      5.945660
  H      -2.505329     -2.109732     -0.034226
  H      -3.110965      1.201390     -1.390955
  H      -4.120954      2.812634      1.957134
  H      -4.228366      1.078275      3.325088
  H      -4.565519     -0.497043      4.906279
  H      -6.264666     -3.265085      5.106823
  H      -7.540662     -2.009841      6.223280
  H     -10.574357     -1.413498      3.839095
  H      -9.072296     -3.347090      1.052947
  H      -7.577232     -4.194750     -0.201246
  H      -0.113318     -6.341740      6.773969
  H       0.760937     -6.250636     10.275738
  H      -2.136101     -3.994954     11.395128
  H      -3.518819     -4.046225      9.564641
  H      -5.176682     -4.432392      7.907147
  N      -1.619596     -3.293433      4.695946
  N      -0.721048     -2.683350      4.963250
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.388092919094
  N      -2.872254     -3.236274      2.388599
  C      -2.200000     -4.030473      1.350978
  C      -1.724168     -5.340961      1.929049
  N      -2.797916     -5.927879      2.768602
  C      -3.939064     -6.369331      1.905446
  C      -5.237079     -6.143503      2.641069
  N      -5.256668     -4.808295      3.243789
  Mo     -3.444883     -4.242664      4.144139
  N      -2.361605     -5.640970      5.430516
  C      -1.495572     -6.581487      4.726052
  C      -2.280947     -7.084373      3.543580
  H      -1.233533     -7.434657      5.370329
  H      -0.547147     -6.106969      4.416660
  H      -3.148721     -7.652820      3.904251
  H      -1.679634     -7.737842      2.889675
  H      -6.080812     -6.310966      1.960057
  H      -5.341216     -6.873268      3.467287
  H      -3.950409     -5.767529      0.995194
  H      -3.799330     -7.426587      1.629784
  H      -1.323901     -3.490421      0.959824
  H      -2.885671     -4.191367      0.502346
  H      -0.846330     -5.177090      2.566377
  H      -1.442505     -6.042337      1.124349
  C      -3.124761     -1.943650      2.056107
  C      -2.836983     -1.448521      0.747989
  C      -3.024550     -0.135436      0.361162
  C      -2.749054      0.193289     -1.067117
  O      -2.142618     -0.562528     -1.816285
  C      -3.538852      0.821307      1.298830
  C      -3.693249      2.260898      1.056694
  O      -3.306989      2.886641      0.076646
  C      -3.880830      0.359513      2.558109
  C      -3.709495     -0.981531      2.971930
  C      -4.164651     -1.298239      4.266733
  O      -4.145580     -2.462130      4.792852
  C      -6.391883     -4.056180      3.113211
  C      -6.857116     -3.287084      4.212391
  C      -8.074583     -2.616937      4.225179
  C      -8.372434     -1.929547      5.503986
  O      -9.357952     -1.261461      5.774967
  C      -8.929672     -2.657613      3.080350
  C     -10.251195     -2.006479      2.989181
  O     -10.978781     -2.104399      2.002703
  C      -8.444650     -3.332673      1.962944
  C      -7.203214     -3.984712      1.915821
  C      -6.752179     -4.295240      0.557583
  O      -5.621574     -4.618136      0.196533
  C      -2.095220     -5.413930      6.732578
  C      -0.881464     -5.838621      7.354480
  C      -0.577720     -5.544818      8.670383
  C       0.722688     -6.073939      9.194179
  O       1.671082     -6.322743      8.466619
  C      -1.511589     -4.844239      9.499024
  C      -1.229489     -4.410275     10.867635
  O      -0.139332     -4.462273     11.428141
  C      -2.744217     -4.516121      8.944590
  C      -3.049385     -4.761278      7.597981
  C      -4.386683     -4.572635      7.143628
  O      -4.760122     -4.655915      5.952991
  H      -2.477529     -2.116653     -0.031325
  H      -3.144807      1.163999     -1.425470
  H      -4.205122      2.792414      1.899268
  H      -4.297972      1.065097      3.282897
  H      -4.609679     -0.500610      4.878308
  H      -6.268548     -3.298873      5.125857
  H      -7.539723     -2.031359      6.247649
  H     -10.564431     -1.413524      3.871553
  H      -9.053281     -3.298988      1.054365
  H      -7.550381     -4.130759     -0.206728
  H      -0.123475     -6.372687      6.783207
  H       0.762191     -6.265124     10.285593
  H      -2.125015     -4.007538     11.404174
  H      -3.500735     -4.033525      9.571162
  H      -5.164611     -4.407187      7.913974
  N      -1.627757     -3.294464      4.708623
  N      -0.730043     -2.685133      4.984718
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.388205319269
  N      -2.870151     -3.233041      2.389529
  C      -2.187495     -4.025681      1.356933
  C      -1.718416     -5.338194      1.935969
  N      -2.798526     -5.921182      2.769760
  C      -3.938019     -6.354560      1.900512
  C      -5.236008     -6.135286      2.637073
  N      -5.256727     -4.803406      3.247461
  Mo     -3.443441     -4.237872      4.146860
  N      -2.367618     -5.641462      5.433519
  C      -1.507093     -6.587858      4.729259
  C      -2.292870     -7.083000      3.544020
  H      -1.251852     -7.443301      5.373106
  H      -0.554854     -6.118941      4.422504
  H      -3.166851     -7.644217      3.901361
  H      -1.695822     -7.740402      2.890275
  H      -6.079853     -6.299568      1.955366
  H      -5.338968     -6.869604      3.459286
  H      -3.948340     -5.743196      0.996508
  H      -3.797313     -7.408973      1.614780
  H      -1.307323     -3.484384      0.976778
  H      -2.864663     -4.183748      0.501061
  H      -0.842694     -5.178703      2.577355
  H      -1.436687     -6.040253      1.131923
  C      -3.121375     -1.941176      2.054072
  C      -2.825165     -1.447169      0.747329
  C      -3.014233     -0.135268      0.357037
  C      -2.729729      0.192041     -1.069767
  O      -2.110211     -0.560289     -1.811695
  C      -3.538576      0.821379      1.289068
  C      -3.696016      2.259811      1.042940
  O      -3.305470      2.884371      0.063748
  C      -3.887625      0.360713      2.546903
  C      -3.714274     -0.978825      2.964418
  C      -4.173377     -1.294282      4.258091
  O      -4.149244     -2.456599      4.787152
  C      -6.393760     -4.053830      3.117397
  C      -6.863289     -3.288230      4.217052
  C      -8.083746     -2.623280      4.229877
  C      -8.383453     -1.938731      5.510004
  O      -9.377755     -1.287313      5.789601
  C      -8.938000     -2.666883      3.084163
  C     -10.263064     -2.023024      2.991829
  O     -10.987290     -2.122557      2.002889
  C      -8.448397     -3.337830      1.966224
  C      -7.203784     -3.983707      1.919101
  C      -6.750326     -4.288835      0.560365
  O      -5.617640     -4.603284      0.198399
  C      -2.096653     -5.415110      6.734793
  C      -0.884421     -5.847503      7.354243
  C      -0.575757     -5.554865      8.669203
  C       0.722262     -6.092775      9.190109
  O       1.666014     -6.350861      8.459706
  C      -1.502745     -4.847373      9.499807
  C      -1.215516     -4.415191     10.867886
  O      -0.121989     -4.462359     11.422257
  C      -2.733799     -4.509767      8.947560
  C      -3.043591     -4.753812      7.601776
  C      -4.379781     -4.553836      7.149960
  O      -4.755607     -4.637226      5.960264
  H      -2.457968     -2.114841     -0.028755
  H      -3.132162      1.157577     -1.434583
  H      -4.218868      2.791080      1.878809
  H      -4.311863      1.066111      3.267717
  H      -4.625444     -0.497830      4.866025
  H      -6.275163     -3.298488      5.130698
  H      -7.557771     -2.054323      6.259382
  H     -10.577063     -1.425484      3.870562
  H      -9.056617     -3.305709      1.057328
  H      -7.549710     -4.128645     -0.203564
  H      -0.130610     -6.386853      6.782565
  H       0.762535     -6.286415     10.280971
  H      -2.104702     -3.994744     11.401257
  H      -3.485322     -4.020759      9.575111
  H      -5.155038     -4.378222      7.920723
  N      -1.633672     -3.295433      4.713645
  N      -0.736173     -2.687330      4.993652
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.388238507980
  N      -2.869857     -3.232358      2.392394
  C      -2.179813     -4.022683      1.362801
  C      -1.713784     -5.336284      1.941755
  N      -2.796948     -5.918318      2.771754
  C      -3.935076     -6.348652      1.898973
  C      -5.234092     -6.132649      2.634874
  N      -5.255084     -4.802707      3.249626
  Mo     -3.443419     -4.238020      4.149873
  N      -2.368038     -5.641562      5.435988
  C      -1.510804     -6.591765      4.732089
  C      -2.296413     -7.082594      3.545508
  H      -1.260465     -7.448629      5.375922
  H      -0.556029     -6.126619      4.427330
  H      -3.173054     -7.640778      3.901233
  H      -1.701252     -7.741715      2.891786
  H      -6.077295     -6.293869      1.951773
  H      -5.338688     -6.869637      3.454397
  H      -3.944603     -5.733124      0.997607
  H      -3.792671     -7.401674      1.609188
  H      -1.297766     -3.479516      0.989556
  H      -2.851155     -4.179924      0.502162
  H      -0.839122     -5.179611      2.585258
  H      -1.431818     -6.037791      1.137318
  C      -3.124736     -1.941957      2.053856
  C      -2.826994     -1.448966      0.746980
  C      -3.021949     -0.138748      0.353470
  C      -2.735784      0.187372     -1.073319
  O      -2.108294     -0.561704     -1.811893
  C      -3.553338      0.817177      1.282242
  C      -3.717251      2.254104      1.032241
  O      -3.328733      2.877714      0.051570
  C      -3.901652      0.357772      2.540727
  C      -3.722237     -0.979863      2.961467
  C      -4.177754     -1.293789      4.256587
  O      -4.147753     -2.454513      4.788624
  C      -6.391648     -4.051981      3.118628
  C      -6.863161     -3.288200      4.218640
  C      -8.082132     -2.620455      4.229203
  C      -8.381656     -1.934707      5.508665
  O      -9.372582     -1.277010      5.785796
  C      -8.933566     -2.660879      3.081232
  C     -10.258554     -2.017055      2.987517
  O     -10.980600     -2.114428      1.996705
  C      -8.442194     -3.330610      1.963385
  C      -7.198328     -3.978062      1.918108
  C      -6.742638     -4.281137      0.559600
  O      -5.609800     -4.596729      0.199062
  C      -2.095613     -5.417126      6.737066
  C      -0.884896     -5.854601      7.355907
  C      -0.574459     -5.563381      8.670699
  C       0.721744     -6.106648      9.190715
  O       1.663033     -6.371014      8.459310
  C      -1.497960     -4.852095      9.502081
  C      -1.209400     -4.422045     10.870549
  O      -0.116633     -4.474665     11.425885
  C      -2.727595     -4.508726      8.950221
  C      -3.039132     -4.751689      7.604622
  C      -4.374606     -4.546629      7.153804
  O      -4.751920     -4.631625      5.964598
  H      -2.453628     -2.115979     -0.026736
  H      -3.144115      1.149164     -1.441478
  H      -4.245848      2.784813      1.864808
  H      -4.329983      1.062804      3.259473
  H      -4.631548     -0.497664      4.863701
  H      -6.277184     -3.300875      5.133544
  H      -7.563267     -2.063863      6.263716
  H     -10.576364     -1.425200      3.868765
  H      -9.048597     -3.296522      1.053365
  H      -7.540620     -4.119334     -0.205386
  H      -0.133140     -6.396819      6.784294
  H       0.763792     -6.295850     10.282260
  H      -2.096852     -3.996796     11.403009
  H      -3.476747     -4.016490      9.578072
  H      -5.148512     -4.365140      7.924525
  N      -1.630704     -3.293669      4.718489
  N      -0.733247     -2.685816      4.998370
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.388272531520
  N      -2.863757     -3.225826      2.395458
  C      -2.150996     -4.011391      1.377265
  C      -1.697429     -5.328603      1.957970
  N      -2.792638     -5.905246      2.774895
  C      -3.926331     -6.323475      1.890735
  C      -5.226965     -6.120240      2.625980
  N      -5.251793     -4.796096      3.253766
  Mo     -3.441627     -4.230654      4.155416
  N      -2.374483     -5.640312      5.441826
  C      -1.525335     -6.600047      4.739304
  C      -2.309500     -7.077646      3.546990
  H      -1.291202     -7.461724      5.382733
  H      -0.562512     -6.146452      4.442716
  H      -3.193986     -7.627896      3.895701
  H      -1.718284     -7.740993      2.893912
  H      -6.068869     -6.276273      1.940315
  H      -5.332477     -6.865274      3.437927
  H      -3.934474     -5.692772      0.999710
  H      -3.779154     -7.371202      1.584573
  H      -1.262119     -3.465095      1.025141
  H      -2.803053     -4.165845      0.501460
  H      -0.827470     -5.180588      2.609663
  H      -1.413193     -6.029180      1.153406
  C      -3.124471     -1.939415      2.047034
  C      -2.814312     -1.449575      0.741560
  C      -3.022115     -0.144608      0.337570
  C      -2.722738      0.176238     -1.087745
  O      -2.067749     -0.564058     -1.811129
  C      -3.578543      0.810001      1.253214
  C      -3.757464      2.242667      0.990590
  O      -3.357832      2.864957      0.013440
  C      -3.933432      0.354693      2.511239
  C      -3.740519     -0.977586      2.942411
  C      -4.195382     -1.287168      4.238349
  O      -4.152062     -2.443121      4.779321
  C      -6.390188     -4.047012      3.124619
  C      -6.865151     -3.289139      4.227228
  C      -8.085941     -2.624654      4.238876
  C      -8.385662     -1.940649      5.519200
  O      -9.374460     -1.279748      5.796529
  C      -8.936837     -2.664554      3.090327
  C     -10.265862     -2.028759      2.999403
  O     -10.987574     -2.126565      2.008304
  C      -8.441912     -3.327266      1.969881
  C      -7.195032     -3.968591      1.922815
  C      -6.735230     -4.258802      0.562604
  O      -5.599113     -4.561970      0.201726
  C      -2.097361     -5.420636      6.742741
  C      -0.891268     -5.873953      7.359578
  C      -0.575089     -5.588111      8.674079
  C       0.714864     -6.149227      9.190837
  O       1.650597     -6.426612      8.456976
  C      -1.487569     -4.865268      9.508058
  C      -1.192434     -4.441344     10.877067
  O      -0.101032     -4.511567     11.433080
  C      -2.712773     -4.504361      8.957945
  C      -3.029746     -4.742707      7.612677
  C      -4.362452     -4.518943      7.164924
  O      -4.743791     -4.602566      5.976795
  H      -2.419967     -2.115161     -0.022889
  H      -3.145761      1.126316     -1.469475
  H      -4.297624      2.774215      1.815124
  H      -4.377176      1.059045      3.221253
  H      -4.658805     -0.492238      4.839843
  H      -6.279707     -3.303072      5.142330
  H      -7.572119     -2.080337      6.277574
  H     -10.588972     -1.446333      3.884983
  H      -9.048191     -3.291975      1.059824
  H      -7.533549     -4.098584     -0.202302
  H      -0.146626     -6.424939      6.787195
  H       0.758183     -6.336389     10.282617
  H      -2.073443     -4.002954     11.409614
  H      -3.454135     -4.001889      9.586936
  H      -5.131950     -4.322603      7.936339
  N      -1.632961     -3.289016      4.731955
  N      -0.736491     -2.681890      5.016598
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.388257421322
  N      -2.853824     -3.216714      2.398565
  C      -2.118168     -3.997966      1.393103
  C      -1.679126     -5.319380      1.975584
  N      -2.787539     -5.889190      2.778188
  C      -3.916435     -6.293594      1.882067
  C      -5.218605     -6.104559      2.616798
  N      -5.247904     -4.786738      3.258380
  Mo     -3.439225     -4.220105      4.161149
  N      -2.381885     -5.637431      5.447715
  C      -1.541435     -6.607487      4.747060
  C      -2.323119     -7.070394      3.547890
  H      -1.326453     -7.474769      5.389607
  H      -0.569564     -6.167108      4.460562
  H      -3.215365     -7.613325      3.888156
  H      -1.735004     -7.737260      2.895516
  H      -6.059380     -6.255937      1.928870
  H      -5.324436     -6.858188      3.420604
  H      -3.923578     -5.646342      1.002846
  H      -3.764424     -7.335111      1.557362
  H      -1.222107     -3.449704      1.062623
  H      -2.749754     -4.149328      0.501891
  H      -0.814428     -5.181104      2.636177
  H      -1.392459     -6.019026      1.170946
  C      -3.120241     -1.934833      2.038641
  C      -2.795065     -1.448395      0.735237
  C      -3.015901     -0.149467      0.319320
  C      -2.699667      0.165697     -1.103689
  O      -2.016729     -0.566009     -1.809709
  C      -3.599973      0.803567      1.219533
  C      -3.793517      2.231419      0.942576
  O      -3.403524      2.846686     -0.043005
  C      -3.963858      0.352984      2.476540
  C      -3.756919     -0.973124      2.919614
  C      -4.212650     -1.277676      4.215923
  O      -4.156225     -2.428406      4.766413
  C      -6.388924     -4.040358      3.132184
  C      -6.867271     -3.288940      4.237793
  C      -8.091306     -2.630359      4.251972
  C      -8.391621     -1.948980      5.533518
  O      -9.378290     -1.284749      5.810751
  C      -8.943113     -2.671386      3.104059
  C     -10.277414     -2.046141      3.017489
  O     -10.999731     -2.145523      2.026913
  C      -8.444817     -3.326104      1.980380
  C      -7.193807     -3.958869      1.930259
  C      -6.730828     -4.235692      0.567988
  O      -5.591410     -4.524993      0.206100
  C      -2.100003     -5.423673      6.748810
  C      -0.899179     -5.894516      7.363236
  C      -0.577101     -5.616239      8.677837
  C       0.705437     -6.197517      9.190678
  O       1.635687     -6.486986      8.454352
  C      -1.477792     -4.881950      9.515121
  C      -1.175143     -4.466220     10.885006
  O      -0.086397     -4.560642     11.442666
  C      -2.697877     -4.501813      8.967177
  C      -3.020407     -4.733534      7.621911
  C      -4.349661     -4.488425      7.177527
  O      -4.735136     -4.567293      5.990309
  H      -2.376965     -2.112150     -0.018042
  H      -3.137348      1.102618     -1.501153
  H      -4.371306      2.758533      1.744134
  H      -4.424893      1.056542      3.176262
  H      -4.686434     -0.483919      4.810957
  H      -6.281451     -3.302601      5.152562
  H      -7.578489     -2.091066      6.291903
  H     -10.605929     -1.474012      3.907766
  H      -9.051971     -3.290806      1.070900
  H      -7.530553     -4.079036     -0.196142
  H      -0.162526     -6.454366      6.789263
  H       0.748165     -6.387424     10.281974
  H      -2.049620     -4.017883     11.420111
  H      -3.430771     -3.989024      9.597788
  H      -5.114152     -4.277919      7.950130
  N      -1.635615     -3.282480      4.747376
  N      -0.740129     -2.676400      5.037631
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.388305439425
  N      -2.855236     -3.219077      2.397300
  C      -2.130263     -4.002813      1.386553
  C      -1.685804     -5.322513      1.968688
  N      -2.788782     -5.894547      2.777227
  C      -3.919660     -6.304764      1.886213
  C      -5.221667     -6.109739      2.620825
  N      -5.249268     -4.789431      3.256796
  Mo     -3.440529     -4.222919      4.158795
  N      -2.378428     -5.636931      5.445172
  C      -1.534336     -6.603271      4.744656
  C      -2.315933     -7.072034      3.547681
  H      -1.313249     -7.468944      5.387375
  H      -0.565475     -6.158101      4.455329
  H      -3.204181     -7.619696      3.890645
  H      -1.724985     -7.736220      2.895162
  H      -6.062717     -6.263400      1.933594
  H      -5.327747     -6.860030      3.427798
  H      -3.927341     -5.664741      1.001833
  H      -3.770114     -7.348998      1.569090
  H      -1.236982     -3.456471      1.045570
  H      -2.771205     -4.155851      0.502256
  H      -0.819020     -5.180079      2.625775
  H      -1.399890     -6.022829      1.164451
  C      -3.120918     -1.936015      2.040479
  C      -2.801201     -1.448789      0.736142
  C      -3.017766     -0.147872      0.323894
  C      -2.706663      0.168769     -1.099991
  O      -2.034377     -0.567162     -1.811840
  C      -3.592476      0.805959      1.229136
  C      -3.782282      2.235230      0.956437
  O      -3.384941      2.854245     -0.023810
  C      -3.952720      0.354259      2.486869
  C      -3.750276     -0.973812      2.926176
  C      -4.205607     -1.279790      4.222437
  O      -4.153954     -2.432446      4.769504
  C      -6.389494     -4.042184      3.129956
  C      -6.867014     -3.289512      4.235073
  C      -8.090123     -2.629212      4.248840
  C      -8.390887     -1.947943      5.530280
  O      -9.377947     -1.283828      5.806437
  C      -8.941499     -2.668723      3.100767
  C     -10.274128     -2.039968      3.013274
  O     -10.995171     -2.136023      2.021491
  C      -8.444345     -3.325457      1.977744
  C      -7.194886     -3.961468      1.928430
  C      -6.733927     -4.244121      0.566799
  O      -5.596275     -4.540216      0.204844
  C      -2.098921     -5.421545      6.746498
  C      -0.895930     -5.885487      7.361736
  C      -0.576619     -5.605820      8.676757
  C       0.708634     -6.179653      9.190916
  O       1.641966     -6.462329      8.455915
  C      -1.482787     -4.877438      9.513200
  C      -1.183332     -4.460175     10.883268
  O      -0.093577     -4.546266     11.440385
  C      -2.704997     -4.505062      8.964529
  C      -3.024852     -4.738003      7.618856
  C      -4.355477     -4.501315      7.173055
  O      -4.739019     -4.579193      5.985169
  H      -2.390883     -2.113413     -0.020646
  H      -3.137923      1.110900     -1.492077
  H      -4.341164      2.765172      1.769494
  H      -4.407911      1.058246      3.189976
  H      -4.675137     -0.485254      4.819728
  H      -6.281579     -3.303547      5.150164
  H      -7.576671     -2.087004      6.288061
  H     -10.601621     -1.466195      3.902915
  H      -9.050995     -3.289661      1.067959
  H      -7.533158     -4.084881     -0.197328
  H      -0.156054     -6.441110      6.787714
  H       0.750414     -6.370977     10.282057
  H      -2.060463     -4.016594     11.417989
  H      -3.441784     -3.997548      9.594871
  H      -5.122274     -4.298774      7.945547
  N      -1.633395     -3.282326      4.742045
  N      -0.737377     -2.675880      5.029602
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.388317670815
  N      -2.852370     -3.217664      2.397348
  C      -2.127096     -4.002043      1.387502
  C      -1.684265     -5.321905      1.970356
  N      -2.788488     -5.892933      2.777878
  C      -3.919189     -6.301961      1.886350
  C      -5.221463     -6.107922      2.620771
  N      -5.249571     -4.788411      3.258119
  Mo     -3.440504     -4.221093      4.159496
  N      -2.379141     -5.636563      5.445770
  C      -1.535605     -6.603490      4.745591
  C      -2.316641     -7.071180      3.547736
  H      -1.316248     -7.469995      5.387810
  H      -0.565982     -6.159248      4.457376
  H      -3.205021     -7.619337      3.889494
  H      -1.724970     -7.734626      2.895134
  H      -6.062109     -6.261700      1.933078
  H      -5.327343     -6.859301      3.426828
  H      -3.926918     -5.661109      1.002614
  H      -3.770268     -7.345890      1.567777
  H      -1.233105     -3.456745      1.046717
  H      -2.767567     -4.154887      0.502809
  H      -0.818401     -5.179468      2.628723
  H      -1.397389     -6.022838      1.167024
  C      -3.119279     -1.935309      2.038901
  C      -2.797264     -1.448500      0.734925
  C      -3.015032     -0.148286      0.321078
  C      -2.700206      0.167634     -1.102240
  O      -2.024726     -0.568038     -1.811282
  C      -3.593776      0.805294      1.223906
  C      -3.786549      2.233799      0.949245
  O      -3.386872      2.853292     -0.029741
  C      -3.956180      0.354069      2.481235
  C      -3.752265     -0.973212      2.922138
  C      -4.210131     -1.279004      4.217557
  O      -4.156941     -2.431102      4.765442
  C      -6.390146     -4.041586      3.131606
  C      -6.868375     -3.290267      4.237311
  C      -8.092017     -2.630895      4.251655
  C      -8.394041     -1.951746      5.533903
  O      -9.382103     -1.289165      5.810190
  C      -8.942981     -2.669230      3.103381
  C     -10.275982     -2.041141      3.016190
  O     -10.995519     -2.134526      2.023079
  C      -8.444798     -3.323854      1.979549
  C      -7.195081     -3.959395      1.929908
  C      -6.733709     -4.240001      0.567977
  O      -5.596049     -4.535373      0.205555
  C      -2.099172     -5.421578      6.747192
  C      -0.896069     -5.886290      7.361743
  C      -0.576048     -5.607832      8.676825
  C       0.708987     -6.182758      9.190058
  O       1.642498     -6.464109      8.454799
  C      -1.481811     -4.879830      9.514127
  C      -1.181226     -4.463691     10.884226
  O      -0.090796     -4.550095     11.440055
  C      -2.704119     -4.506773      8.966305
  C      -3.024523     -4.738345      7.620472
  C      -4.354974     -4.499930      7.175251
  O      -4.738560     -4.574297      5.987241
  H      -2.383826     -2.112893     -0.020323
  H      -3.131527      1.108883     -1.496354
  H      -4.346200      2.763577      1.761888
  H      -4.414476      1.057732      3.182638
  H      -4.682603     -0.484894      4.813082
  H      -6.283172     -3.304594      5.152591
  H      -7.579283     -2.089378      6.291353
  H     -10.604677     -1.469340      3.906656
  H      -9.050666     -3.286717      1.069308
  H      -7.532793     -4.079338     -0.196029
  H      -0.156806     -6.441849      6.786882
  H       0.750183     -6.376613     10.280800
  H      -2.057570     -4.019714     11.419891
  H      -3.440527     -3.999501      9.597284
  H      -5.121604     -4.298876      7.948318
  N      -1.634758     -3.280452      4.744041
  N      -0.738782     -2.674268      5.032420
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.388336281713
  N      -2.844847     -3.212884      2.397404
  C      -2.114844     -3.998143      1.392092
  C      -1.678136     -5.318707      1.977276
  N      -2.787524     -5.886184      2.779876
  C      -3.916653     -6.290019      1.884564
  C      -5.220245     -6.100530      2.618076
  N      -5.250351     -4.784169      3.261881
  Mo     -3.441379     -4.214883      4.161617
  N      -2.382726     -5.634044      5.447663
  C      -1.542390     -6.604812      4.748864
  C      -2.321861     -7.067711      3.548443
  H      -1.330075     -7.473484      5.390559
  H      -0.569584     -6.165428      4.464045
  H      -3.212364     -7.614645      3.886418
  H      -1.729788     -7.730799      2.895871
  H      -6.059546     -6.252713      1.928375
  H      -5.326337     -6.856298      3.420077
  H      -3.923783     -5.644292      1.004405
  H      -3.768106     -7.332152      1.559687
  H      -1.217881     -3.454863      1.055901
  H      -2.750619     -4.150025      0.503813
  H      -0.815446     -5.177823      2.640191
  H      -1.388737     -6.021186      1.176263
  C      -3.114175     -1.932663      2.033361
  C      -2.782695     -1.447439      0.731088
  C      -3.003805     -0.149597      0.311509
  C      -2.675481      0.163888     -1.109458
  O      -1.988863     -0.570718     -1.808779
  C      -3.596463      0.803380      1.205704
  C      -3.797617      2.229435      0.924332
  O      -3.394526      2.848791     -0.053345
  C      -3.966642      0.354072      2.461571
  C      -3.758488     -0.970508      2.908254
  C      -4.222712     -1.274851      4.201596
  O      -4.163921     -2.424922      4.752732
  C      -6.392693     -4.039201      3.137438
  C      -6.874221     -3.294311      4.245864
  C      -8.099879     -2.638445      4.262129
  C      -8.405313     -1.965785      5.546959
  O      -9.395115     -1.305975      5.823756
  C      -8.949498     -2.673374      3.113006
  C     -10.284649     -2.049444      3.027403
  O     -11.000371     -2.136378      2.030988
  C      -8.447890     -3.320969      1.986557
  C      -7.196573     -3.953341      1.935414
  C      -6.734258     -4.227625      0.572428
  O      -5.596344     -4.519746      0.208425
  C      -2.100482     -5.420864      6.749180
  C      -0.897663     -5.890024      7.361216
  C      -0.574897     -5.615953      8.676478
  C       0.708824     -6.196233      9.186494
  O       1.641723     -6.475898      8.449844
  C      -1.477783     -4.887631      9.516802
  C      -1.173278     -4.475899     10.887236
  O      -0.081485     -4.566409     11.439902
  C      -2.699648     -4.509831      8.971666
  C      -3.022431     -4.736751      7.625468
  C      -4.351896     -4.490335      7.182324
  O      -4.736199     -4.555527      5.994136
  H      -2.357756     -2.110952     -0.018447
  H      -3.107237      1.101794     -1.510932
  H      -4.365672      2.758096      1.731867
  H      -4.434747      1.057115      3.157070
  H      -4.703821     -0.482107      4.791959
  H      -6.289936     -3.310396      5.161782
  H      -7.590540     -2.102832      6.304463
  H     -10.617936     -1.485648      3.921222
  H      -9.052289     -3.280996      1.075477
  H      -7.533556     -4.064638     -0.190912
  H      -0.160966     -6.446413      6.783915
  H       0.748969     -6.396850     10.276098
  H      -2.046857     -4.030284     11.425998
  H      -3.433777     -4.001852      9.604718
  H      -5.117283     -4.289825      7.956770
  N      -1.638303     -3.273536      4.750896
  N      -0.742239     -2.668413      5.041526
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.388344822746
  N      -2.841214     -3.210035      2.397555
  C      -2.105301     -3.995249      1.396545
  C      -1.673469     -5.316379      1.983512
  N      -2.787300     -5.881431      2.781731
  C      -3.915041     -6.281124      1.883071
  C      -5.219514     -6.095696      2.615887
  N      -5.251191     -4.782040      3.265199
  Mo     -3.442271     -4.211038      4.163861
  N      -2.385696     -5.633072      5.449797
  C      -1.548192     -6.606686      4.751381
  C      -2.327421     -7.065715      3.549510
  H      -1.340359     -7.476516      5.392975
  H      -0.573246     -6.171043      4.468261
  H      -3.220362     -7.610072      3.885113
  H      -1.736461     -7.729719      2.896870
  H      -6.057644     -6.245836      1.924404
  H      -5.326027     -6.855042      3.414441
  H      -3.921594     -5.631285      1.005945
  H      -3.766019     -7.321711      1.553384
  H      -1.205804     -3.452569      1.066162
  H      -2.735608     -4.146085      0.504214
  H      -0.813459     -5.176983      2.650159
  H      -1.382075     -6.019881      1.184124
  C      -3.111913     -1.931311      2.029516
  C      -2.772220     -1.446781      0.728984
  C      -2.996307     -0.150866      0.305016
  C      -2.656906      0.161467     -1.113672
  O      -1.960959     -0.571484     -1.805469
  C      -3.601022      0.801060      1.192186
  C      -3.808782      2.225214      0.905954
  O      -3.404646      2.844381     -0.071415
  C      -3.978039      0.352635      2.446371
  C      -3.766238     -0.969778      2.897572
  C      -4.235596     -1.273341      4.189083
  O      -4.171339     -2.421518      4.743232
  C      -6.394606     -4.038000      3.141774
  C      -6.878541     -3.297742      4.252070
  C      -8.104996     -2.643215      4.269001
  C      -8.412779     -1.974909      5.555536
  O      -9.403124     -1.316012      5.832587
  C      -8.952886     -2.674936      3.118562
  C     -10.289009     -2.052915      3.033389
  O     -11.002020     -2.135223      2.034662
  C      -8.448580     -3.317503      1.990441
  C      -7.196437     -3.948263      1.938744
  C      -6.732069     -4.216346      0.575143
  O      -5.593547     -4.505541      0.210945
  C      -2.101007     -5.421012      6.751103
  C      -0.898443     -5.894067      7.360994
  C      -0.573063     -5.622893      8.676137
  C       0.709675     -6.207530      9.183519
  O       1.641270     -6.487545      8.445356
  C      -1.472860     -4.893497      9.518915
  C      -1.164944     -4.484664     10.889399
  O      -0.072274     -4.578854     11.439765
  C      -2.694234     -4.511346      8.976011
  C      -3.019413     -4.735082      7.629779
  C      -4.347999     -4.481836      7.188618
  O      -4.733315     -4.541366      6.000517
  H      -2.337473     -2.109069     -0.015944
  H      -3.088914      1.096894     -1.520606
  H      -4.385952      2.752182      1.708116
  H      -4.454586      1.054801      3.137010
  H      -4.724607     -0.482236      4.775137
  H      -6.295278     -3.316161      5.168617
  H      -7.599592     -2.114607      6.314242
  H     -10.625598     -1.495063      3.929681
  H      -9.051443     -3.274711      1.078472
  H      -7.530827     -4.051243     -0.188344
  H      -0.163950     -6.451563      6.782008
  H       0.750164     -6.411259     10.272543
  H      -2.036249     -4.037443     11.430479
  H      -3.426031     -4.002041      9.610696
  H      -5.112020     -4.279946      7.964029
  N      -1.641893     -3.268843      4.756689
  N      -0.745895     -2.664480      5.049258
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.380304738613
  N      -2.839603     -3.207917      2.396883
  C      -2.097604     -3.992980      1.400190
  C      -1.669926     -5.314355      1.989046
  N      -2.787651     -5.877287      2.783266
  C      -3.913802     -6.273311      1.881057
  C      -5.219386     -6.091232      2.612805
  N      -5.252459     -4.780161      3.267629
  Mo     -3.443937     -4.207707      4.165372
  N      -2.388744     -5.631571      5.451529
  C      -1.554040     -6.608069      4.753395
  C      -2.333507     -7.063893      3.550932
  H      -1.349453     -7.478247      5.395532
  H      -0.577426     -6.175899      4.470867
  H      -3.229156     -7.604596      3.885152
  H      -1.744608     -7.729828      2.898404
  H      -6.056264     -6.238428      1.919199
  H      -5.327187     -6.853912      3.407928
  H      -3.919132     -5.619900      1.006557
  H      -3.763864     -7.312604      1.547693
  H      -1.195744     -3.450513      1.075908
  H      -2.722328     -4.142866      0.503812
  H      -0.812234     -5.176284      2.658827
  H      -1.377009     -6.018788      1.191028
  C      -3.110009     -1.930205      2.025487
  C      -2.761450     -1.446106      0.727075
  C      -2.986991     -0.151700      0.299273
  C      -2.636010      0.159959     -1.116724
  O      -1.933082     -0.572527     -1.801997
  C      -3.602780      0.799372      1.179845
  C      -3.815415      2.222067      0.889780
  O      -3.410270      2.841215     -0.087188
  C      -3.987071      0.351536      2.432035
  C      -3.773103     -0.969123      2.887246
  C      -4.247035     -1.271884      4.177008
  O      -4.177995     -2.418408      4.733926
  C      -6.397153     -4.037151      3.145833
  C      -6.883898     -3.302989      4.258731
  C      -8.111112     -2.649760      4.276527
  C      -8.421323     -1.986716      5.565176
  O      -9.411802     -1.328294      5.842929
  C      -8.957004     -2.677547      3.124457
  C     -10.294057     -2.057326      3.040017
  O     -11.004984     -2.135368      2.039484
  C      -8.450173     -3.314797      1.994495
  C      -7.197108     -3.943711      1.941953
  C      -6.730861     -4.206077      0.577806
  O      -5.591770     -4.493021      0.213781
  C      -2.101470     -5.420268      6.752461
  C      -0.898944     -5.896565      7.360214
  C      -0.571266     -5.628035      8.675264
  C       0.710790     -6.216335      9.180186
  O       1.640902     -6.497080      8.440402
  C      -1.468234     -4.897887      9.520425
  C      -1.157481     -4.491680     10.891047
  O      -0.064222     -4.589208     11.439656
  C      -2.689159     -4.511747      8.979535
  C      -3.016548     -4.732686      7.633330
  C      -4.344224     -4.472969      7.193957
  O      -4.730529     -4.528102      6.005923
  H      -2.317533     -2.107197     -0.013486
  H      -3.065686      1.094525     -1.528045
  H      -4.400853      2.747389      1.687016
  H      -4.471162      1.053037      3.118098
  H      -4.743120     -0.482422      4.759288
  H      -6.301792     -3.325111      5.175936
  H      -7.610301     -2.130792      6.325366
  H     -10.633554     -1.505580      3.938976
  H      -9.051955     -3.269314      1.081931
  H      -7.528986     -4.038936     -0.185918
  H      -0.166190     -6.454768      6.779751
  H       0.752168     -6.422179     10.268764
  H      -2.026984     -4.043441     11.434162
  H      -3.418792     -4.001231      9.615733
  H      -5.106908     -4.268719      7.970007
  N      -1.645587     -3.263967      4.761291
  N      -0.749439     -2.660437      5.055271
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.388264504320
  N      -2.832811     -3.198496      2.392929
  C      -2.063025     -3.983681      1.417254
  C      -1.655695     -5.305703      2.015447
  N      -2.791845     -5.858297      2.790760
  C      -3.910194     -6.236734      1.871493
  C      -5.221341     -6.068861      2.597300
  N      -5.259985     -4.770656      3.279132
  Mo     -3.454307     -4.191975      4.172563
  N      -2.405290     -5.624691      5.459610
  C      -1.584151     -6.614600      4.762150
  C      -2.366037     -7.055768      3.558412
  H      -1.392333     -7.484724      5.408111
  H      -0.600708     -6.198751      4.479767
  H      -3.275308     -7.576405      3.887335
  H      -1.789225     -7.732389      2.906120
  H      -6.051693     -6.199189      1.892636
  H      -5.337234     -6.847415      3.375233
  H      -3.908247     -5.567621      1.008755
  H      -3.756099     -7.270417      1.522950
  H      -1.149825     -3.443137      1.122629
  H      -2.661148     -4.128158      0.502209
  H      -0.809296     -5.173750      2.699919
  H      -1.356164     -6.015225      1.224374
  C      -3.098061     -1.924730      2.006466
  C      -2.703886     -1.441871      0.720498
  C      -2.934634     -0.154810      0.273670
  C      -2.524555      0.154461     -1.126601
  O      -1.793046     -0.579028     -1.780734
  C      -3.604939      0.791400      1.119931
  C      -3.841839      2.206664      0.811328
  O      -3.436560      2.825592     -0.165702
  C      -4.027100      0.345391      2.360537
  C      -3.804835     -0.966802      2.835656
  C      -4.304064     -1.267007      4.114919
  O      -4.212334     -2.405744      4.684576
  C      -6.411267     -4.032557      3.166209
  C      -6.913001     -3.332114      4.292773
  C      -8.144024     -2.685404      4.314937
  C      -8.467763     -2.051990      5.614993
  O      -9.459785     -1.397923      5.897688
  C      -8.978661     -2.691282      3.153860
  C     -10.320107     -2.079614      3.072675
  O     -11.020499     -2.135427      2.063399
  C      -8.458424     -3.300058      2.014605
  C      -7.200612     -3.919368      1.957862
  C      -6.723883     -4.151886      0.591526
  O      -5.581720     -4.427793      0.229544
  C      -2.104535     -5.416391      6.758379
  C      -0.900434     -5.905523      7.354484
  C      -0.561199     -5.649001      8.668661
  C       0.719707     -6.251191      9.160535
  O       1.642911     -6.531944      8.412014
  C      -1.445123     -4.917591      9.526306
  C      -1.119751     -4.522679     10.896869
  O      -0.022592     -4.633096     11.435058
  C      -2.664978     -4.514560      8.996372
  C      -3.003573     -4.722189      7.650634
  C      -4.326348     -4.430298      7.220437
  O      -4.716378     -4.462023      6.032484
  H      -2.215195     -2.096212      0.002460
  H      -2.935342      1.088897     -1.556862
  H      -4.469508      2.721519      1.582875
  H      -4.549011      1.042940      3.022560
  H      -4.836846     -0.487640      4.677810
  H      -6.337242     -3.375743      5.213226
  H      -7.668903     -2.220818      6.382865
  H     -10.674496     -1.560227      3.985000
  H      -9.054547     -3.240133      1.099087
  H      -7.518160     -3.974017     -0.173889
  H      -0.174888     -6.464714      6.766202
  H       0.767040     -6.467768     10.246691
  H      -1.980957     -4.072544     11.451396
  H      -3.384244     -3.999294      9.640477
  H      -5.082639     -4.214763      7.999320
  N      -1.664278     -3.240666      4.785722
  N      -0.765510     -2.644400      5.087630
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.388350515809
  N      -2.843375     -3.209461      2.395563
  C      -2.102150     -3.995349      1.398730
  C      -1.673650     -5.315796      1.988388
  N      -2.790363     -5.879261      2.783831
  C      -3.916688     -6.276907      1.882022
  C      -5.222649     -6.092322      2.612873
  N      -5.254519     -4.781082      3.267697
  Mo     -3.446975     -4.208769      4.165408
  N      -2.389861     -5.631797      5.452120
  C      -1.554480     -6.607021      4.752918
  C      -2.335783     -7.064875      3.552957
  H      -1.344853     -7.474902      5.396480
  H      -0.579727     -6.173139      4.466656
  H      -3.232131     -7.602895      3.889705
  H      -1.749420     -7.733071      2.900454
  H      -6.058838     -6.236665      1.917827
  H      -5.333147     -6.854602      3.407843
  H      -3.920373     -5.626168      1.005504
  H      -3.766629     -7.317496      1.552997
  H      -1.199923     -3.453403      1.074606
  H      -2.727311     -4.144579      0.502607
  H      -0.815542     -5.176655      2.657212
  H      -1.381355     -6.020808      1.190606
  C      -3.109534     -1.930588      2.025017
  C      -2.757019     -1.445896      0.727924
  C      -2.980423     -0.151113      0.299935
  C      -2.624450      0.161527     -1.114424
  O      -1.928378     -0.575833     -1.801760
  C      -3.598421      0.799976      1.179432
  C      -3.811615      2.223078      0.890933
  O      -3.411055      2.843319     -0.087181
  C      -3.986595      0.351145      2.429973
  C      -3.774851     -0.969914      2.885322
  C      -4.252307     -1.273818      4.173101
  O      -4.182863     -2.420939      4.729260
  C      -6.399427     -4.037532      3.146359
  C      -6.887808     -3.307473      4.260966
  C      -8.114416     -2.653081      4.278262
  C      -8.426919     -1.994491      5.568591
  O      -9.417774     -1.337145      5.847585
  C      -8.957526     -2.676731      3.123760
  C     -10.293505     -2.054250      3.038268
  O     -11.003802     -2.130377      2.037182
  C      -8.449288     -3.311426      1.993131
  C      -7.196536     -3.941057      1.941074
  C      -6.727487     -4.200758      0.577373
  O      -5.587923     -4.488921      0.215998
  C      -2.101167     -5.419778      6.752524
  C      -0.896531     -5.893165      7.358623
  C      -0.568355     -5.624486      8.673478
  C       0.716095     -6.209180      9.176922
  O       1.646083     -6.487003      8.435840
  C      -1.466068     -4.897293      9.520223
  C      -1.154757     -4.490352     10.890577
  O      -0.060674     -4.585139     11.437891
  C      -2.688285     -4.513351      8.980645
  C      -3.016324     -4.734088      7.634612
  C      -4.343920     -4.473733      7.195896
  O      -4.730114     -4.527187      6.007592
  H      -2.311763     -2.106537     -0.012313
  H      -3.042928      1.102466     -1.522700
  H      -4.399320      2.746335      1.687887
  H      -4.472890      1.052366      3.114814
  H      -4.751851     -0.486101      4.754703
  H      -6.306965     -3.334579      5.178834
  H      -7.618661     -2.144069      6.330661
  H     -10.633377     -1.504264      3.938175
  H      -9.049897     -3.263278      1.079898
  H      -7.523507     -4.031076     -0.187976
  H      -0.162375     -6.448542      6.777209
  H       0.759950     -6.414707     10.265430
  H      -2.025023     -4.045440     11.435197
  H      -3.418178     -4.004360      9.617774
  H      -5.106686     -4.269550      7.971793
  N      -1.647583     -3.263036      4.763303
  N      -0.749846     -2.662161      5.057904
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.388312987087
  N      -2.827071     -3.195746      2.397590
  C      -2.046969     -3.975759      1.425589
  C      -1.642552     -5.301688      2.020907
  N      -2.782467     -5.853041      2.790740
  C      -3.899406     -6.226215      1.868870
  C      -5.209656     -6.066467      2.595494
  N      -5.251893     -4.769996      3.278606
  Mo     -3.441889     -4.190268      4.174442
  N      -2.399310     -5.627011      5.461827
  C      -1.581018     -6.619427      4.765229
  C      -2.358936     -7.053347      3.553902
  H      -1.402571     -7.497472      5.404435
  H      -0.592402     -6.207434      4.494777
  H      -3.267030     -7.580138      3.876373
  H      -1.776464     -7.725544      2.902066
  H      -6.041170     -6.203689      1.893674
  H      -5.320091     -6.847023      3.372745
  H      -3.900757     -5.548970      1.012815
  H      -3.744175     -7.255651      1.507815
  H      -1.134594     -3.430961      1.136217
  H      -2.637483     -4.121998      0.505808
  H      -0.797481     -5.173519      2.708377
  H      -1.340197     -6.007962      1.227993
  C      -3.108818     -1.927205      2.006278
  C      -2.727019     -1.445020      0.716014
  C      -2.969100     -0.160415      0.269001
  C      -2.573175      0.147703     -1.136187
  O      -1.821911     -0.569523     -1.785029
  C      -3.638105      0.783576      1.117880
  C      -3.877086      2.196737      0.804083
  O      -3.452644      2.816017     -0.164711
  C      -4.047371      0.339876      2.363648
  C      -3.812792     -0.969694      2.839302
  C      -4.297871     -1.265717      4.126089
  O      -4.202922     -2.400395      4.701615
  C      -6.400846     -4.031509      3.162323
  C      -6.897541     -3.318410      4.284522
  C      -8.128071     -2.671230      4.306657
  C      -8.445911     -2.026541      5.602556
  O      -9.434637     -1.365710      5.881231
  C      -8.968134     -2.684537      3.150404
  C     -10.309833     -2.073592      3.070873
  O     -11.012641     -2.133430      2.063392
  C      -8.452083     -3.299880      2.012507
  C      -7.195399     -3.921224      1.956003
  C      -6.722740     -4.158335      0.589040
  O      -5.581428     -4.434842      0.223846
  C      -2.101697     -5.420682      6.761427
  C      -0.906777     -5.923118      7.363802
  C      -0.568348     -5.666473      8.678253
  C       0.702025     -6.285313      9.175585
  O       1.621285     -6.587777      8.430677
  C      -1.446543     -4.920263      9.529942
  C      -1.123679     -4.527236     10.901532
  O      -0.032188     -4.652531     11.448113
  C      -2.660090     -4.505625      8.994585
  C      -2.997605     -4.715521      7.648764
  C      -4.319744     -4.423481      7.216487
  O      -4.712453     -4.466744      6.030097
  H      -2.238286     -2.099054     -0.001984
  H      -3.014457      1.064524     -1.574264
  H      -4.493980      2.717884      1.580022
  H      -4.565956      1.036761      3.028857
  H      -4.821286     -0.480976      4.690742
  H      -6.319002     -3.351645      5.203650
  H      -7.640745     -2.184026      6.366233
  H     -10.660037     -1.545237      3.979746
  H      -9.049554     -3.242461      1.097813
  H      -7.518783     -3.980434     -0.174398
  H      -0.187857     -6.495452      6.779988
  H       0.744179     -6.492750     10.263802
  H      -1.981129     -4.059255     11.447202
  H      -3.376298     -3.981302      9.634761
  H      -5.074169     -4.201418      7.995647
  N      -1.660529     -3.246455      4.780078
  N      -0.767215     -2.641925      5.081721
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.388355279357
  N      -2.839788     -3.206633      2.396426
  C      -2.090466     -3.990982      1.404407
  C      -1.666644     -5.312853      1.994783
  N      -2.787768     -5.874039      2.785158
  C      -3.912218     -6.266931      1.879265
  C      -5.219202     -6.087120      2.608970
  N      -5.253156     -4.778684      3.269119
  Mo     -3.444976     -4.205146      4.167098
  N      -2.390766     -5.630910      5.454235
  C      -1.558783     -6.609676      4.755726
  C      -2.338927     -7.062468      3.553005
  H      -1.356227     -7.480324      5.397855
  H      -0.580862     -6.180204      4.473623
  H      -3.237253     -7.599097      3.886653
  H      -1.752662     -7.731047      2.900813
  H      -6.054443     -6.230472      1.912609
  H      -5.329936     -6.852949      3.400580
  H      -3.915324     -5.610911      1.006748
  H      -3.761203     -7.305363      1.543696
  H      -1.186285     -3.448230      1.087067
  H      -2.708645     -4.139814      0.503375
  H      -0.810788     -5.176169      2.667072
  H      -1.372425     -6.017639      1.197504
  C      -3.110378     -1.930187      2.021374
  C      -2.753656     -1.446292      0.725055
  C      -2.981843     -0.153691      0.293247
  C      -2.619471      0.157624     -1.119925
  O      -1.912332     -0.575759     -1.800028
  C      -3.609465      0.796116      1.167241
  C      -3.828538      2.217152      0.873506
  O      -3.422518      2.837450     -0.102362
  C      -4.000061      0.348663      2.417556
  C      -3.782560     -0.969953      2.876942
  C      -4.259460     -1.271798      4.165456
  O      -4.184991     -2.416339      4.725819
  C      -6.398588     -4.035984      3.148695
  C      -6.888218     -3.308691      4.264761
  C      -8.115456     -2.655498      4.283206
  C      -8.428700     -1.999506      5.574637
  O      -9.418880     -1.341001      5.853416
  C      -8.958247     -2.676964      3.128650
  C     -10.295152     -2.056277      3.044633
  O     -11.004211     -2.129088      2.042415
  C      -8.448912     -3.308065      1.996450
  C      -7.195645     -3.936573      1.943422
  C      -6.726317     -4.192443      0.579020
  O      -5.586654     -4.479272      0.216734
  C      -2.100853     -5.420302      6.754609
  C      -0.898831     -5.900237      7.360695
  C      -0.569020     -5.633934      8.675599
  C       0.711890     -6.226561      9.178489
  O       1.639556     -6.511268      8.437083
  C      -1.462837     -4.901918      9.522642
  C      -1.149995     -4.497916     10.893490
  O      -0.057113     -4.600025     11.441945
  C      -2.682868     -4.511208      8.983170
  C      -3.012388     -4.730104      7.637104
  C      -4.338915     -4.463938      7.199213
  O      -4.726480     -4.516641      6.011353
  H      -2.300134     -2.105917     -0.010988
  H      -3.043616      1.093443     -1.534033
  H      -4.420682      2.740269      1.667258
  H      -4.492235      1.049119      3.098944
  H      -4.762151     -0.483992      4.744294
  H      -6.307643     -3.336797      5.182789
  H      -7.620518     -2.149990      6.336591
  H     -10.636453     -1.509746      3.946117
  H      -9.048962     -3.257789      1.082989
  H      -7.522261     -4.020412     -0.185856
  H      -0.167939     -6.459844      6.779253
  H       0.754982     -6.431254     10.267189
  H      -2.017794     -4.047057     11.437195
  H      -3.410076     -3.998555      9.620424
  H      -5.100076     -4.255728      7.975649
  N      -1.649385     -3.260215      4.765933
  N      -0.752780     -2.658061      5.061659
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.388356065200
  N      -2.842228     -3.208646      2.396095
  C      -2.099731     -3.994080      1.399842
  C      -1.671844     -5.315256      1.989006
  N      -2.789000     -5.878224      2.783796
  C      -3.915095     -6.275242      1.881618
  C      -5.220971     -6.091441      2.612324
  N      -5.253228     -4.780401      3.267243
  Mo     -3.445007     -4.207714      4.165364
  N      -2.388768     -5.631546      5.452624
  C      -1.553979     -6.607236      4.753479
  C      -2.334748     -7.064065      3.552453
  H      -1.346401     -7.476628      5.395704
  H      -0.578392     -6.173866      4.469119
  H      -3.230804     -7.603064      3.888479
  H      -1.747499     -7.731745      2.900215
  H      -6.057289     -6.236829      1.917646
  H      -5.331030     -6.854009      3.407190
  H      -3.919006     -5.623622      1.005803
  H      -3.765060     -7.315389      1.551051
  H      -1.197508     -3.451904      1.076101
  H      -2.724044     -4.143609      0.503135
  H      -0.813634     -5.176826      2.657996
  H      -1.379392     -6.019699      1.190777
  C      -3.110734     -1.930630      2.024415
  C      -2.759389     -1.446054      0.726994
  C      -2.984404     -0.151696      0.298692
  C      -2.628548      0.160748     -1.115827
  O      -1.931082     -0.575981     -1.802320
  C      -3.603179      0.799070      1.177944
  C      -3.818081      2.221681      0.888432
  O      -3.415224      2.842551     -0.088342
  C      -3.989827      0.350643      2.429131
  C      -3.775982     -0.969892      2.884878
  C      -4.251387     -1.273040      4.173728
  O      -4.181475     -2.419550      4.730934
  C      -6.398009     -4.037132      3.145736
  C      -6.885820     -3.305746      4.259978
  C      -8.112658     -2.651864      4.277717
  C      -8.424809     -1.993016      5.567990
  O      -9.416152     -1.336481      5.847206
  C      -8.956602     -2.676255      3.124028
  C     -10.292575     -2.053723      3.038981
  O     -11.003506     -2.130742      2.038402
  C      -8.448962     -3.311351      1.993301
  C      -7.196297     -3.941088      1.941016
  C      -6.728308     -4.201897      0.577142
  O      -5.589192     -4.491190      0.215045
  C      -2.100491     -5.420042      6.753175
  C      -0.897348     -5.895748      7.360232
  C      -0.569339     -5.627487      8.675224
  C       0.713290     -6.215311      9.179413
  O       1.642686     -6.496673      8.438926
  C      -1.466170     -4.897951      9.521121
  C      -1.155393     -4.491909     10.891838
  O      -0.062371     -4.589749     11.440780
  C      -2.687257     -4.511738      8.980654
  C      -3.015103     -4.732516      7.634532
  C      -4.342482     -4.471586      7.195501
  O      -4.729093     -4.526560      6.007478
  H      -2.313265     -2.106555     -0.012795
  H      -3.048187      1.100888     -1.524705
  H      -4.404104      2.745235      1.686447
  H      -4.476331      1.051667      3.113996
  H      -4.749663     -0.484568      4.755439
  H      -6.304428     -3.331584      5.177539
  H      -7.614759     -2.139666      6.328717
  H     -10.631302     -1.501639      3.938045
  H      -9.049836     -3.263280      1.080264
  H      -7.524588     -4.031484     -0.187743
  H      -0.164264     -6.453159      6.779413
  H       0.756091     -6.419771     10.268175
  H      -2.025035     -4.043839     11.434897
  H      -3.416600     -4.001219      9.617185
  H      -5.104863     -4.266078      7.971491
  N      -1.647325     -3.263267      4.762300
  N      -0.750190     -2.661348      5.056705
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668077-LYRu/orca E -6367.388356530352
  N      -2.841748     -3.208243      2.396170
  C      -2.097618     -3.993531      1.401006
  C      -1.670737     -5.314841      1.990552
  N      -2.788859     -5.877326      2.784284
  C      -3.914508     -6.273462      1.881167
  C      -5.220754     -6.090339      2.611394
  N      -5.253290     -4.779974      3.267696
  Mo     -3.445145     -4.207018      4.165805
  N      -2.389146     -5.631332      5.453245
  C      -1.555119     -6.607741      4.754136
  C      -2.335955     -7.063708      3.552885
  H      -1.348517     -7.477404      5.396310
  H      -0.579060     -6.175244      4.470099
  H      -3.232587     -7.601944      3.888583
  H      -1.749129     -7.731816      2.900703
  H      -6.056678     -6.234966      1.916090
  H      -5.331357     -6.853765      3.405359
  H      -3.917986     -5.621047      1.005937
  H      -3.764297     -7.313315      1.549742
  H      -1.194861     -3.451334      1.078783
  H      -2.720496     -4.142868      0.503275
  H      -0.813087     -5.176792      2.660322
  H      -1.377838     -6.019387      1.192575
  C      -3.110691     -1.930623      2.023511
  C      -2.757694     -1.446212      0.726478
  C      -2.983630     -0.152363      0.297102
  C      -2.625161      0.159882     -1.116823
  O      -1.926546     -0.577041     -1.801952
  C      -3.605197      0.798105      1.174731
  C      -3.822201      2.220183      0.884054
  O      -3.419737      2.841174     -0.092803
  C      -3.993012      0.349912      2.425653
  C      -3.778052     -0.970041      2.882512
  C      -4.254086     -1.272891      4.171157
  O      -4.182823     -2.418896      4.729190
  C      -6.398219     -4.036770      3.146519
  C      -6.886729     -3.306952      4.261460
  C      -8.113570     -2.653057      4.279346
  C      -8.426460     -1.995877      5.570288
  O      -9.417796     -1.339392      5.849662
  C      -8.956769     -2.675856      3.125088
  C     -10.292704     -2.053208      3.040065
  O     -11.002906     -2.128670      2.038855
  C      -8.448447     -3.309447      1.993823
  C      -7.195776     -3.939178      1.941459
  C      -6.727078     -4.198336      0.577496
  O      -5.587863     -4.487483      0.215618
  C      -2.100353     -5.420083      6.753712
  C      -0.897418     -5.896815      7.360423
  C      -0.568893     -5.629130      8.675391
  C       0.713403     -6.218082      9.179107
  O       1.642250     -6.500342      8.438266
  C      -1.464969     -4.899093      9.521695
  C      -1.153709     -4.493671     10.892491
  O      -0.060749     -4.592582     11.441366
  C      -2.685822     -4.511739      8.981556
  C      -3.014153     -4.731942      7.635444
  C      -4.341295     -4.469525      7.196743
  O      -4.728164     -4.523783      6.008754
  H      -2.309234     -2.106367     -0.012206
  H      -3.043754      1.100130     -1.526511
  H      -4.409800      2.743204      1.681266
  H      -4.481401      1.050700      3.109416
  H      -4.753854     -0.484738      4.752020
  H      -6.305783     -3.334063      5.179283
  H      -7.617030     -2.143848      6.331416
  H     -10.632081     -1.502547      3.939755
  H      -9.048773     -3.260137      1.080492
  H      -7.522911     -4.026736     -0.187591
  H      -0.164864     -6.454668      6.779361
  H       0.756485     -6.422421     10.267877
  H      -2.022940     -4.044987     11.435709
  H      -3.414604     -4.000732      9.618338
  H      -5.103334     -4.263240      7.972854
  N      -1.648057     -3.262317      4.763392
  N      -0.750856     -2.660624      5.058083
