78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668083-erDH/orca E -6314.337601986888
  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
  H      -0.965018     -3.959255      4.216718
  H      -1.676748     -3.286490      5.516681
  H      -1.784256     -2.561231      4.063575
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668083-erDH/orca E -6314.372713305586
  N      -2.961884     -3.467865      2.511314
  C      -2.355687     -4.229700      1.412732
  C      -1.871492     -5.577958      1.937433
  N      -2.915181     -6.176574      2.814398
  C      -4.031735     -6.707796      1.969454
  C      -5.367907     -6.282047      2.581945
  N      -5.225570     -4.936219      3.125388
  Mo     -3.563531     -4.532256      4.117381
  N      -2.264292     -5.610971      5.271578
  C      -1.478088     -6.710194      4.721930
  C      -2.331336     -7.292037      3.607625
  H      -1.294378     -7.474142      5.490229
  H      -0.494660     -6.377773      4.344910
  H      -3.161553     -7.846415      4.064479
  H      -1.754003     -7.968019      2.959224
  H      -6.165151     -6.343350      1.831137
  H      -5.639347     -6.948570      3.420984
  H      -3.963587     -6.284072      0.965117
  H      -3.966490     -7.800509      1.888735
  H      -1.496512     -3.685996      0.993411
  H      -3.097049     -4.369166      0.611556
  H      -0.956944     -5.430358      2.523295
  H      -1.640698     -6.251881      1.099339
  C      -3.282466     -2.175706      2.237521
  C      -3.162459     -1.624956      0.936621
  C      -3.399190     -0.295325      0.635408
  C      -3.293300      0.089682     -0.793276
  O      -2.836138     -0.650962     -1.651890
  C      -3.769034      0.617364      1.679578
  C      -3.959540      2.064863      1.514895
  O      -3.718045      2.735810      0.524782
  C      -3.940465      0.100855      2.950736
  C      -3.742967     -1.261629      3.274642
  C      -4.022141     -1.665510      4.599300
  O      -4.021050     -2.893872      4.978034
  C      -6.255439     -4.026611      2.972928
  C      -6.753513     -3.392399      4.130659
  C      -7.806686     -2.485825      4.119886
  C      -8.162263     -1.897080      5.428999
  O      -8.823677     -0.894151      5.623989
  C      -8.455765     -2.184144      2.888118
  C      -9.633462     -1.300363      2.757540
  O     -10.108011     -0.968462      1.680438
  C      -7.972745     -2.798220      1.735838
  C      -6.888237     -3.680734      1.725173
  C      -6.386775     -4.041347      0.397232
  O      -5.327606     -4.599471      0.143977
  C      -2.039843     -5.286213      6.583026
  C      -0.765338     -5.377978      7.175583
  C      -0.527586     -5.016232      8.500336
  C       0.872159     -5.138972      8.983187
  O       1.825453     -5.236366      8.226893
  C      -1.609863     -4.594249      9.325039
  C      -1.467226     -4.144989     10.718773
  O      -0.427872     -3.876101     11.297763
  C      -2.893084     -4.596554      8.779840
  C      -3.134928     -4.919450      7.438079
  C      -4.464890     -5.066799      6.934988
  O      -4.725244     -5.217023      5.710282
  H      -2.895647     -2.249722      0.089216
  H      -3.674372      1.094911     -1.047658
  H      -4.353735      2.553091      2.438633
  H      -4.247670      0.769348      3.755226
  H      -4.305406     -0.910249      5.341482
  H      -6.317109     -3.666422      5.087774
  H      -7.720908     -2.457840      6.288097
  H     -10.084446     -0.957204      3.707251
  H      -8.466046     -2.549010      0.795979
  H      -7.051509     -3.698555     -0.426763
  H       0.092340     -5.709156      6.593859
  H       1.004129     -5.154292     10.080236
  H      -2.446548     -4.041702     11.243617
  H      -3.739957     -4.329398      9.411936
  H      -5.295241     -5.107535      7.656854
  N      -1.719915     -3.399153      4.552770
  H      -0.869436     -3.882962      4.253642
  H      -1.592060     -3.208885      5.554538
  H      -1.694155     -2.485835      4.090808
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668083-erDH/orca E -6314.391477056623
  N      -2.972335     -3.428980      2.499619
  C      -2.380219     -4.206451      1.401872
  C      -1.871476     -5.545763      1.929487
  N      -2.898052     -6.158841      2.822305
  C      -4.031671     -6.685014      1.981462
  C      -5.364693     -6.269746      2.598831
  N      -5.239707     -4.919693      3.148659
  Mo     -3.546132     -4.500129      4.148499
  N      -2.240426     -5.634779      5.321316
  C      -1.463485     -6.727190      4.736337
  C      -2.312946     -7.282102      3.611256
  H      -1.282539     -7.509654      5.488591
  H      -0.474386     -6.395778      4.362791
  H      -3.149068     -7.837063      4.058275
  H      -1.742483     -7.954213      2.949282
  H      -6.160555     -6.333996      1.844184
  H      -5.633180     -6.945349      3.433208
  H      -3.967516     -6.250076      0.979495
  H      -3.957527     -7.778667      1.893958
  H      -1.531435     -3.658711      0.961300
  H      -3.132176     -4.364163      0.609644
  H      -0.948263     -5.396536      2.504993
  H      -1.648372     -6.222246      1.088135
  C      -3.309137     -2.139671      2.227154
  C      -3.216744     -1.607048      0.915029
  C      -3.471542     -0.282056      0.598923
  C      -3.402102      0.086039     -0.838946
  O      -2.958646     -0.670281     -1.701194
  C      -3.829413      0.639781      1.642048
  C      -4.038641      2.083820      1.474982
  O      -3.827280      2.754089      0.469199
  C      -3.972164      0.138762      2.926999
  C      -3.759252     -1.217760      3.269192
  C      -4.019294     -1.598619      4.608317
  O      -4.012694     -2.827568      5.018843
  C      -6.273319     -4.019412      2.981652
  C      -6.788766     -3.346622      4.114086
  C      -7.840789     -2.438022      4.055960
  C      -8.197429     -1.815232      5.348625
  O      -8.864791     -0.802929      5.516954
  C      -8.476055     -2.168633      2.803780
  C      -9.648722     -1.284121      2.632021
  O     -10.111782     -0.983449      1.532385
  C      -7.973371     -2.821762      1.679073
  C      -6.887980     -3.709196      1.713129
  C      -6.370207     -4.104895      0.401905
  O      -5.305980     -4.681422      0.164961
  C      -2.010137     -5.334568      6.634682
  C      -0.732339     -5.467552      7.227364
  C      -0.484329     -5.123881      8.555531
  C       0.914765     -5.293560      9.043774
  O       1.868292     -5.415036      8.282478
  C      -1.554909     -4.675419      9.387034
  C      -1.405442     -4.240120     10.783827
  O      -0.354006     -4.008789     11.371740
  C      -2.841071     -4.633403      8.842315
  C      -3.094653     -4.937636      7.497859
  C      -4.433415     -5.041638      7.003029
  O      -4.709682     -5.183809      5.776112
  H      -2.961634     -2.248580      0.072035
  H      -3.795848      1.088345     -1.100967
  H      -4.419408      2.574535      2.408263
  H      -4.272525      0.820927      3.728852
  H      -4.299681     -0.832687      5.341418
  H      -6.364934     -3.588551      5.086958
  H      -7.755252     -2.355463      6.226081
  H     -10.110588     -0.905242      3.566985
  H      -8.448789     -2.601071      0.718501
  H      -7.024967     -3.772214     -0.440330
  H       0.116668     -5.819372      6.638642
  H       1.046777     -5.320099     10.143740
  H      -2.386986     -4.110451     11.307679
  H      -3.681581     -4.346142      9.482057
  H      -5.262356     -5.067095      7.730575
  N      -1.625878     -3.338401      4.602450
  H      -0.773000     -3.822177      4.302951
  H      -1.493944     -3.149691      5.606025
  H      -1.598409     -2.423373      4.139772
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668083-erDH/orca E -6314.400886717767
  N      -2.956657     -3.401029      2.466458
  C      -2.353553     -4.187874      1.384114
  C      -1.828634     -5.512346      1.925021
  N      -2.850603     -6.141509      2.811713
  C      -3.983782     -6.672103      1.964027
  C      -5.323998     -6.272779      2.569228
  N      -5.233809     -4.919001      3.121494
  Mo     -3.527372     -4.472533      4.143690
  N      -2.230843     -5.647777      5.355324
  C      -1.440447     -6.717999      4.748443
  C      -2.267650     -7.262413      3.603909
  H      -1.259737     -7.514631      5.486467
  H      -0.448729     -6.372556      4.392602
  H      -3.109930     -7.826482      4.028087
  H      -1.686861     -7.925185      2.940775
  H      -6.111083     -6.351569      1.807053
  H      -5.590248     -6.953873      3.399901
  H      -3.913055     -6.232409      0.966505
  H      -3.892294     -7.765012      1.876456
  H      -1.509416     -3.634420      0.939753
  H      -3.096551     -4.366132      0.588065
  H      -0.911490     -5.355344      2.509446
  H      -1.591397     -6.190677      1.087800
  C      -3.307823     -2.119719      2.186097
  C      -3.217222     -1.605258      0.866339
  C      -3.489436     -0.288838      0.529644
  C      -3.427038      0.061659     -0.912214
  O      -2.975693     -0.704232     -1.763887
  C      -3.863515      0.640201      1.559823
  C      -4.093238      2.077743      1.379564
  O      -3.890224      2.740575      0.365021
  C      -4.002980      0.154717      2.852575
  C      -3.774103     -1.193426      3.217289
  C      -4.042019     -1.550497      4.560318
  O      -4.029971     -2.768504      5.008594
  C      -6.272712     -4.029431      2.964848
  C      -6.744515     -3.343723      4.109989
  C      -7.795820     -2.433709      4.085336
  C      -8.086890     -1.802408      5.388935
  O      -8.749739     -0.789619      5.582668
  C      -8.482899     -2.169878      2.858989
  C      -9.656755     -1.283397      2.734543
  O     -10.170568     -0.992111      1.652974
  C      -8.023606     -2.831434      1.721437
  C      -6.936226     -3.720427      1.713682
  C      -6.492542     -4.097155      0.372972
  O      -5.447264     -4.672997      0.052825
  C      -2.020737     -5.367063      6.666491
  C      -0.753390     -5.535943      7.283110
  C      -0.521058     -5.200296      8.612753
  C       0.864648     -5.411940      9.131189
  O       1.826946     -5.562469      8.386394
  C      -1.591729     -4.721906      9.429529
  C      -1.455828     -4.289858     10.825917
  O      -0.406176     -4.089775     11.432513
  C      -2.867719     -4.643397      8.863238
  C      -3.107902     -4.938067      7.514863
  C      -4.445527     -5.011077      7.009613
  O      -4.721397     -5.153635      5.784851
  H      -2.952873     -2.260384      0.036400
  H      -3.830754      1.056057     -1.189526
  H      -4.479779      2.573738      2.308060
  H      -4.317192      0.846542      3.641754
  H      -4.339663     -0.773522      5.274640
  H      -6.278733     -3.575560      5.067821
  H      -7.595810     -2.331369      6.247298
  H     -10.074823     -0.893302      3.685696
  H      -8.532813     -2.614234      0.776755
  H      -7.191514     -3.742223     -0.423742
  H       0.095123     -5.909610      6.706721
  H       0.975050     -5.447083     10.233316
  H      -2.442014     -4.127633     11.332297
  H      -3.710373     -4.335967      9.491944
  H      -5.280831     -5.020679      7.730946
  N      -1.551684     -3.278982      4.644335
  H      -0.692048     -3.759602      4.359228
  H      -1.437472     -3.090974      5.648757
  H      -1.524992     -2.365828      4.178155
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668083-erDH/orca E -6314.405960275340
  N      -2.969835     -3.377320      2.471425
  C      -2.383015     -4.166165      1.386031
  C      -1.835768     -5.476751      1.925039
  N      -2.840192     -6.118266      2.818955
  C      -3.982942     -6.639962      1.977971
  C      -5.315986     -6.257501      2.596697
  N      -5.242436     -4.909839      3.159568
  Mo     -3.512721     -4.447333      4.174364
  N      -2.216405     -5.665851      5.391251
  C      -1.417866     -6.704559      4.745564
  C      -2.246328     -7.240150      3.596848
  H      -1.216806     -7.517427      5.460657
  H      -0.434523     -6.336247      4.390893
  H      -3.084159     -7.817108      4.012430
  H      -1.664219     -7.891019      2.922909
  H      -6.103631     -6.336908      1.834801
  H      -5.575753     -6.949539      3.420402
  H      -3.920149     -6.184674      0.985856
  H      -3.883161     -7.730560      1.874988
  H      -1.552424     -3.608783      0.921145
  H      -3.135644     -4.357784      0.601307
  H      -0.915397     -5.312980      2.502057
  H      -1.599004     -6.154667      1.086556
  C      -3.336216     -2.101526      2.191264
  C      -3.275397     -1.598126      0.864453
  C      -3.572276     -0.289702      0.519303
  C      -3.551776      0.046457     -0.926769
  O      -3.120399     -0.726086     -1.781171
  C      -3.939842      0.643348      1.547660
  C      -4.191799      2.075989      1.362018
  O      -4.018531      2.732668      0.338921
  C      -4.049974      0.167286      2.846411
  C      -3.798407     -1.174379      3.220485
  C      -4.051845     -1.516731      4.567493
  O      -4.028435     -2.720568      5.044185
  C      -6.275602     -4.026350      2.982479
  C      -6.755112     -3.294127      4.096524
  C      -7.795667     -2.374931      4.023098
  C      -8.088446     -1.690860      5.299411
  O      -8.747979     -0.669809      5.451405
  C      -8.463847     -2.147239      2.777996
  C      -9.623262     -1.253036      2.607704
  O     -10.124893     -1.000429      1.511432
  C      -7.994067     -2.853903      1.672904
  C      -6.916460     -3.754778      1.713641
  C      -6.442645     -4.177463      0.399061
  O      -5.402240     -4.785156      0.127138
  C      -2.003634     -5.410994      6.697801
  C      -0.741859     -5.628293      7.319162
  C      -0.501441     -5.302384      8.645756
  C       0.875194     -5.569103      9.169186
  O       1.831712     -5.750649      8.427100
  C      -1.553634     -4.786114      9.465449
  C      -1.402244     -4.356808     10.858946
  O      -0.345882     -4.196948     11.465248
  C      -2.825007     -4.663239      8.897898
  C      -3.074141     -4.944969      7.548919
  C      -4.417304     -4.984443      7.055245
  O      -4.715935     -5.124142      5.839833
  H      -3.021367     -2.261178      0.038338
  H      -3.973672      1.032310     -1.205086
  H      -4.565753      2.575073      2.293425
  H      -4.362428      0.862949      3.632493
  H      -4.354904     -0.731081      5.271005
  H      -6.302762     -3.493708      5.066242
  H      -7.599907     -2.184325      6.179524
  H     -10.043538     -0.817407      3.537231
  H      -8.482505     -2.663988      0.711912
  H      -7.113163     -3.839472     -0.428437
  H       0.093030     -6.029381      6.742136
  H       0.980184     -5.615637     10.270985
  H      -2.380511     -4.154725     11.365381
  H      -3.656979     -4.331444      9.527975
  H      -5.244453     -4.975740      7.786978
  N      -1.481672     -3.242675      4.688125
  H      -0.624388     -3.724500      4.400231
  H      -1.369848     -3.058590      5.692206
  H      -1.461709     -2.331113      4.220044
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668083-erDH/orca E -6314.408745153894
  N      -2.961582     -3.365327      2.455546
  C      -2.379727     -4.155087      1.371458
  C      -1.819904     -5.452926      1.917036
  N      -2.818991     -6.100098      2.809654
  C      -3.961598     -6.624365      1.973280
  C      -5.291669     -6.255112      2.599289
  N      -5.236718     -4.908091      3.161147
  Mo     -3.497579     -4.425994      4.171149
  N      -2.218547     -5.670033      5.404519
  C      -1.391438     -6.667444      4.734823
  C      -2.212157     -7.213918      3.584384
  H      -1.158285     -7.487836      5.431636
  H      -0.423446     -6.260901      4.383071
  H      -3.040913     -7.807733      3.993871
  H      -1.617560     -7.854153      2.911072
  H      -6.081563     -6.348947      1.842355
  H      -5.539444     -6.949206      3.424976
  H      -3.906303     -6.164556      0.983837
  H      -3.852604     -7.713462      1.864664
  H      -1.557217     -3.596208      0.894309
  H      -3.135033     -4.357098      0.591613
  H      -0.904279     -5.276436      2.497677
  H      -1.570317     -6.133481      1.084040
  C      -3.332462     -2.092165      2.167836
  C      -3.268981     -1.594803      0.837714
  C      -3.570923     -0.290584      0.483487
  C      -3.547178      0.040072     -0.963994
  O      -3.100937     -0.727207     -1.813066
  C      -3.952027      0.645404      1.503532
  C      -4.209551      2.075864      1.307142
  O      -4.036735      2.724712      0.280794
  C      -4.065577      0.175432      2.802964
  C      -3.804795     -1.162172      3.186094
  C      -4.069258     -1.494507      4.531365
  O      -4.037661     -2.684195      5.030699
  C      -6.276275     -4.034941      2.989255
  C      -6.735236     -3.289179      4.104304
  C      -7.782948     -2.378780      4.045284
  C      -8.043610     -1.673986      5.317959
  O      -8.721038     -0.667483      5.475615
  C      -8.483641     -2.172594      2.815115
  C      -9.651923     -1.288130      2.662914
  O     -10.190204     -1.061569      1.579852
  C      -8.033251     -2.887314      1.708296
  C      -6.946298     -3.777324      1.731048
  C      -6.489243     -4.184632      0.406129
  O      -5.440379     -4.762195      0.109799
  C      -2.015951     -5.432401      6.710685
  C      -0.770503     -5.697131      7.352372
  C      -0.534592     -5.370047      8.676658
  C       0.824158     -5.689490      9.220145
  O       1.783578     -5.904800      8.493889
  C      -1.574901     -4.809278      9.483478
  C      -1.418225     -4.370386     10.871994
  O      -0.362357     -4.248780     11.485943
  C      -2.833761     -4.647768      8.900927
  C      -3.077310     -4.926134      7.550158
  C      -4.419347     -4.943955      7.054018
  O      -4.727693     -5.088449      5.844994
  H      -3.008305     -2.261767      0.017648
  H      -3.959914      1.028650     -1.245421
  H      -4.589601      2.580076      2.232523
  H      -4.388086      0.873000      3.582266
  H      -4.388755     -0.700775      5.219653
  H      -6.258027     -3.472724      5.064644
  H      -7.514281     -2.139506      6.188911
  H     -10.042105     -0.831518      3.595146
  H      -8.540686     -2.707497      0.755895
  H      -7.168708     -3.833949     -0.407938
  H       0.055581     -6.130550      6.787636
  H       0.909377     -5.741384     10.323283
  H      -2.390617     -4.120988     11.367333
  H      -3.661053     -4.287649      9.520349
  H      -5.243782     -4.913369      7.789282
  N      -1.435403     -3.215946      4.706450
  H      -0.578304     -3.699526      4.423728
  H      -1.336674     -3.030960      5.710424
  H      -1.420751     -2.307871      4.233389
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668083-erDH/orca E -6314.410290531532
  N      -2.949630     -3.351935      2.452842
  C      -2.374040     -4.137790      1.363595
  C      -1.807017     -5.429089      1.909547
  N      -2.804369     -6.079007      2.800633
  C      -3.947402     -6.603268      1.970126
  C      -5.272565     -6.246784      2.610888
  N      -5.227999     -4.901448      3.174010
  Mo     -3.480841     -4.405886      4.170887
  N      -2.223669     -5.671318      5.410503
  C      -1.369708     -6.628413      4.719383
  C      -2.184822     -7.187015      3.570608
  H      -1.099862     -7.453863      5.396872
  H      -0.420956     -6.181443      4.367614
  H      -3.002702     -7.796472      3.978404
  H      -1.578564     -7.817786      2.898521
  H      -6.069791     -6.351723      1.863084
  H      -5.505080     -6.944074      3.438498
  H      -3.903883     -6.137059      0.983781
  H      -3.833147     -7.690853      1.851662
  H      -1.558087     -3.578001      0.876694
  H      -3.134228     -4.341708      0.589759
  H      -0.896001     -5.241908      2.493681
  H      -1.545717     -6.110635      1.080850
  C      -3.323162     -2.079449      2.159684
  C      -3.262296     -1.586362      0.827285
  C      -3.569556     -0.285653      0.467462
  C      -3.549434      0.036968     -0.982216
  O      -3.138976     -0.748072     -1.831364
  C      -3.957818      0.653674      1.482188
  C      -4.219669      2.083080      1.277907
  O      -4.044757      2.727963      0.250843
  C      -4.071670      0.187663      2.781847
  C      -3.803112     -1.147471      3.169263
  C      -4.077283     -1.477271      4.512448
  O      -4.037736     -2.658006      5.022880
  C      -6.271942     -4.035512      2.997984
  C      -6.718515     -3.270228      4.105611
  C      -7.774159     -2.370093      4.048746
  C      -8.016017     -1.639100      5.311272
  O      -8.707486     -0.643059      5.464701
  C      -8.498408     -2.194209      2.827939
  C      -9.677072     -1.322732      2.677711
  O     -10.247844     -1.138157      1.604449
  C      -8.060001     -2.924511      1.727211
  C      -6.964243     -3.802700      1.746271
  C      -6.514810     -4.212860      0.418961
  O      -5.478757     -4.809030      0.120384
  C      -2.026050     -5.450108      6.718614
  C      -0.797234     -5.759950      7.375816
  C      -0.561553     -5.433422      8.698919
  C       0.778541     -5.804598      9.256505
  O       1.737870     -6.054248      8.542714
  C      -1.587299     -4.831359      9.495869
  C      -1.420049     -4.383482     10.879590
  O      -0.363618     -4.294891     11.496644
  C      -2.834531     -4.634075      8.902634
  C      -3.076036     -4.908761      7.550344
  C      -4.417120     -4.905198      7.053491
  O      -4.736467     -5.052713      5.849224
  H      -3.000210     -2.255135      0.009598
  H      -3.989637      1.011925     -1.269011
  H      -4.597626      2.591293      2.201649
  H      -4.400833      0.885103      3.557839
  H      -4.413209     -0.679308      5.189100
  H      -6.224472     -3.432198      5.061015
  H      -7.442336     -2.064619      6.174363
  H     -10.046722     -0.840559      3.605174
  H      -8.582781     -2.763960      0.779989
  H      -7.219802     -3.901182     -0.388938
  H       0.018690     -6.223435      6.821418
  H       0.844147     -5.871512     10.360225
  H      -2.383356     -4.086642     11.365970
  H      -3.655349     -4.246586      9.513369
  H      -5.236269     -4.851952      7.794267
  N      -1.399422     -3.203347      4.722560
  H      -0.544116     -3.689156      4.441334
  H      -1.312036     -3.019600      5.726844
  H      -1.390314     -2.297273      4.246971
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668083-erDH/orca E -6314.411384682378
  N      -2.942501     -3.342342      2.453320
  C      -2.380441     -4.125837      1.353880
  C      -1.808504     -5.414275      1.896695
  N      -2.802573     -6.061718      2.792924
  C      -3.949463     -6.586046      1.974519
  C      -5.265316     -6.240251      2.638598
  N      -5.224289     -4.894528      3.199117
  Mo     -3.466427     -4.387116      4.171637
  N      -2.233511     -5.670429      5.411828
  C      -1.358366     -6.593185      4.702365
  C      -2.170720     -7.164557      3.559134
  H      -1.050677     -7.420759      5.360909
  H      -0.430614     -6.108592      4.346798
  H      -2.977820     -7.785554      3.970526
  H      -1.556107     -7.789672      2.888913
  H      -6.076087     -6.357633      1.906983
  H      -5.475977     -6.938333      3.471747
  H      -3.923977     -6.114527      0.990156
  H      -3.833157     -7.672520      1.846144
  H      -1.571487     -3.567900      0.853812
  H      -3.151041     -4.327540      0.590307
  H      -0.898816     -5.217347      2.479048
  H      -1.541556     -6.098521      1.072065
  C      -3.312449     -2.067209      2.155865
  C      -3.253125     -1.577114      0.822033
  C      -3.557243     -0.276966      0.459073
  C      -3.542011      0.037661     -0.993122
  O      -3.097804     -0.734222     -1.836767
  C      -3.942966      0.667783      1.470599
  C      -4.198013      2.098661      1.260974
  O      -4.025082      2.738730      0.231263
  C      -4.059777      0.204703      2.770191
  C      -3.792004     -1.130416      3.159034
  C      -4.074988     -1.459967      4.500763
  O      -4.030260     -2.636124      5.015654
  C      -6.274914     -4.037629      3.014252
  C      -6.723662     -3.256082      4.110397
  C      -7.794449     -2.375043      4.048085
  C      -8.034627     -1.621973      5.298946
  O      -8.765024     -0.654504      5.450342
  C      -8.534623     -2.236162      2.832004
  C      -9.730791     -1.388529      2.673517
  O     -10.321849     -1.247273      1.605003
  C      -8.092894     -2.978033      1.740615
  C      -6.982577     -3.836767      1.765212
  C      -6.527152     -4.250524      0.439880
  O      -5.466329     -4.801264      0.144355
  C      -2.033811     -5.462035      6.722191
  C      -0.819771     -5.813121      7.388494
  C      -0.577700     -5.485802      8.709971
  C       0.743807     -5.907689      9.275488
  O       1.703714     -6.178756      8.570418
  C      -1.584228     -4.842592      9.500521
  C      -1.398292     -4.383525     10.877896
  O      -0.339031     -4.331085     11.493807
  C      -2.822145     -4.611902      8.902677
  C      -3.068128     -4.885961      7.550524
  C      -4.409607     -4.858578      7.057741
  O      -4.743882     -5.010827      5.858334
  H      -2.995512     -2.247185      0.004043
  H      -3.934011      1.033908     -1.277201
  H      -4.578464      2.609865      2.182367
  H      -4.389344      0.902920      3.545330
  H      -4.423890     -0.658844      5.168060
  H      -6.221475     -3.393646      5.064821
  H      -7.433407     -2.014047      6.159674
  H     -10.085269     -0.873459      3.589130
  H      -8.625528     -2.841583      0.794982
  H      -7.222600     -3.927842     -0.372134
  H      -0.016453     -6.306421      6.842014
  H       0.795734     -5.981191     10.379800
  H      -2.349393     -4.045665     11.362001
  H      -3.633129     -4.195251      9.507453
  H      -5.219693     -4.778367      7.806902
  N      -1.370707     -3.201477      4.729456
  H      -0.518612     -3.690618      4.447171
  H      -1.291396     -3.017796      5.733897
  H      -1.367740     -2.297542      4.250586
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668083-erDH/orca E -6314.412064748344
  N      -2.940189     -3.334305      2.446169
  C      -2.394164     -4.119046      1.336708
  C      -1.818544     -5.407950      1.873825
  N      -2.805515     -6.052210      2.780276
  C      -3.956388     -6.583676      1.975961
  C      -5.263443     -6.247581      2.662000
  N      -5.225097     -4.895194      3.208194
  Mo     -3.461852     -4.374409      4.161973
  N      -2.248359     -5.664231      5.405371
  C      -1.355533     -6.563841      4.687779
  C      -2.162836     -7.148126      3.548644
  H      -1.017059     -7.388160      5.334882
  H      -0.445783     -6.049898      4.327238
  H      -2.963355     -7.774279      3.965067
  H      -1.542806     -7.771772      2.881939
  H      -6.089434     -6.384575      1.951389
  H      -5.446177     -6.939017      3.507343
  H      -3.950053     -6.109634      0.992584
  H      -3.835413     -7.669281      1.842359
  H      -1.591205     -3.563974      0.824556
  H      -3.177377     -4.317729      0.584710
  H      -0.906536     -5.204629      2.450081
  H      -1.553331     -6.094843      1.051141
  C      -3.293906     -2.051590      2.150503
  C      -3.213924     -1.554143      0.820358
  C      -3.486729     -0.244942      0.463247
  C      -3.437131      0.082540     -0.985779
  O      -3.026325     -0.703965     -1.833555
  C      -3.870224      0.699740      1.475549
  C      -4.093972      2.136845      1.272561
  O      -3.894176      2.780685      0.249754
  C      -4.012668      0.229949      2.770121
  C      -3.768754     -1.111366      3.152771
  C      -4.073907     -1.446181      4.488761
  O      -4.034840     -2.625396      4.997932
  C      -6.285741     -4.050157      3.020831
  C      -6.727447     -3.253381      4.109241
  C      -7.820359     -2.399274      4.054249
  C      -8.053568     -1.632038      5.297938
  O      -8.824303     -0.697416      5.457855
  C      -8.591173     -2.303196      2.853138
  C      -9.810597     -1.487071      2.701981
  O     -10.443274     -1.406975      1.650634
  C      -8.153384     -3.054161      1.766137
  C      -7.022267     -3.885630      1.782659
  C      -6.581378     -4.304204      0.453340
  O      -5.507619     -4.820784      0.142425
  C      -2.046961     -5.459724      6.716904
  C      -0.839999     -5.828079      7.386853
  C      -0.594112     -5.498786      8.707477
  C       0.715995     -5.946948      9.278157
  O       1.677622     -6.226198      8.578007
  C      -1.590243     -4.834569      9.493958
  C      -1.391838     -4.366126     10.866048
  O      -0.329038     -4.329958     11.477885
  C      -2.823861     -4.588202      8.894418
  C      -3.073091     -4.865450      7.543324
  C      -4.414266     -4.821533      7.052301
  O      -4.754960     -4.979477      5.855516
  H      -2.956001     -2.220354     -0.000723
  H      -3.831022      1.078307     -1.269940
  H      -4.474429      2.648909      2.193822
  H      -4.339492      0.927750      3.547075
  H      -4.434543     -0.646641      5.151700
  H      -6.205540     -3.362598      5.056506
  H      -7.401953     -1.976461      6.142701
  H     -10.145571     -0.943499      3.608526
  H      -8.707816     -2.946391      0.829194
  H      -7.295577     -3.997651     -0.348809
  H      -0.042486     -6.336422      6.845740
  H       0.753515     -6.044066     10.381468
  H      -2.334367     -4.003170     11.349057
  H      -3.628918     -4.153598      9.494953
  H      -5.219472     -4.720610      7.804555
  N      -1.367389     -3.198004      4.725916
  H      -0.514072     -3.684656      4.444067
  H      -1.295041     -3.014018      5.730638
  H      -1.370958     -2.294868      4.245871
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668083-erDH/orca E -6314.412452988877
  N      -2.931564     -3.324871      2.438879
  C      -2.401465     -4.113946      1.321138
  C      -1.826435     -5.406251      1.852064
  N      -2.808640     -6.044040      2.767919
  C      -3.963483     -6.578691      1.974005
  C      -5.262073     -6.248300      2.678907
  N      -5.222851     -4.888760      3.211293
  Mo     -3.455596     -4.360403      4.150715
  N      -2.264423     -5.655706      5.397744
  C      -1.362361     -6.546397      4.678792
  C      -2.164070     -7.136805      3.540817
  H      -1.005181     -7.367296      5.319420
  H      -0.464243     -6.014493      4.314499
  H      -2.965194     -7.760435      3.960192
  H      -1.542556     -7.763513      2.878565
  H      -6.102793     -6.401234      1.989454
  H      -5.418862     -6.931804      3.535788
  H      -3.971910     -6.100270      0.992819
  H      -3.840774     -7.663628      1.834427
  H      -1.601652     -3.563897      0.799741
  H      -3.197027     -4.307586      0.580272
  H      -0.910560     -5.201369      2.421942
  H      -1.567829     -6.095978      1.030199
  C      -3.269181     -2.035225      2.144446
  C      -3.177607     -1.534656      0.816665
  C      -3.424002     -0.218153      0.463844
  C      -3.357753      0.114953     -0.983033
  O      -2.944226     -0.671683     -1.830677
  C      -3.795560      0.728885      1.477807
  C      -3.991530      2.170545      1.281044
  O      -3.770918      2.816637      0.263112
  C      -3.956751      0.255751      2.769433
  C      -3.737360     -1.090855      3.147389
  C      -4.061106     -1.429420      4.478673
  O      -4.030580     -2.615025      4.978284
  C      -6.292971     -4.054861      3.024050
  C      -6.731133     -3.250231      4.108110
  C      -7.849656     -2.428414      4.065169
  C      -8.084847     -1.662428      5.308966
  O      -8.898105     -0.766810      5.486059
  C      -8.647920     -2.370736      2.879398
  C      -9.892087     -1.590491      2.739619
  O     -10.556641     -1.561376      1.704472
  C      -8.206878     -3.119507      1.791616
  C      -7.051028     -3.916840      1.795446
  C      -6.614785     -4.318990      0.459169
  O      -5.545641     -4.839100      0.135454
  C      -2.060753     -5.452429      6.710336
  C      -0.857627     -5.830224      7.380621
  C      -0.609127     -5.502089      8.701689
  C       0.692574     -5.967881      9.275672
  O       1.660999     -6.235564      8.579437
  C      -1.598355     -4.826374      9.486246
  C      -1.389525     -4.354444     10.854999
  O      -0.321641     -4.328573     11.459997
  C      -2.829485     -4.568118      8.886565
  C      -3.081579     -4.846926      7.536304
  C      -4.422028     -4.784585      7.045684
  O      -4.764982     -4.945970      5.850059
  H      -2.928112     -2.199257     -0.008352
  H      -3.708717      1.128150     -1.262175
  H      -4.364270      2.684776      2.204552
  H      -4.277572      0.954662      3.548218
  H      -4.430041     -0.633164      5.140252
  H      -6.191827     -3.335250      5.048084
  H      -7.382863     -1.958175      6.131831
  H     -10.209052     -1.018825      3.635279
  H      -8.778879     -3.033865      0.862808
  H      -7.377790     -4.093959     -0.325117
  H      -0.063012     -6.347007      6.843139
  H       0.719290     -6.085947     10.377488
  H      -2.324290     -3.973605     11.339312
  H      -3.630022     -4.120934      9.484450
  H      -5.224471     -4.663804      7.798071
  N      -1.369129     -3.198583      4.722673
  H      -0.513177     -3.682124      4.443386
  H      -1.303337     -3.014317      5.727808
  H      -1.375393     -2.295448      4.242584
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668083-erDH/orca E -6314.412918139189
  N      -2.938340     -3.318873      2.437723
  C      -2.415310     -4.108895      1.316113
  C      -1.838776     -5.403728      1.840801
  N      -2.815196     -6.040989      2.762517
  C      -3.973236     -6.578883      1.975122
  C      -5.266563     -6.255593      2.692818
  N      -5.228659     -4.891424      3.215222
  Mo     -3.459741     -4.355905      4.147652
  N      -2.271295     -5.650051      5.392737
  C      -1.370034     -6.542803      4.673981
  C      -2.170067     -7.133069      3.536090
  H      -1.009194     -7.361745      5.314477
  H      -0.474722     -6.007747      4.306803
  H      -2.973023     -7.753944      3.956407
  H      -1.550178     -7.761117      2.873905
  H      -6.116183     -6.418074      2.016308
  H      -5.405769     -6.933606      3.556923
  H      -3.991922     -6.095321      0.996563
  H      -3.846561     -7.662664      1.829929
  H      -1.616792     -3.559797      0.792373
  H      -3.216332     -4.299565      0.580723
  H      -0.918236     -5.200965      2.404663
  H      -1.588099     -6.092512      1.015989
  C      -3.261404     -2.023543      2.149895
  C      -3.160139     -1.515749      0.826083
  C      -3.384616     -0.192502      0.481707
  C      -3.300945      0.151435     -0.961146
  O      -2.900108     -0.638094     -1.812711
  C      -3.747045      0.752079      1.500908
  C      -3.922513      2.197791      1.316079
  O      -3.691259      2.849762      0.303930
  C      -3.922583      0.271499      2.788241
  C      -3.723100     -1.080370      3.158045
  C      -4.057812     -1.424557      4.485028
  O      -4.036167     -2.616077      4.974003
  C      -6.304526     -4.066303      3.024599
  C      -6.728620     -3.231226      4.090801
  C      -7.856021     -2.421061      4.042792
  C      -8.082380     -1.629867      5.272214
  O      -8.920638     -0.757405      5.450064
  C      -8.674186     -2.404130      2.868809
  C      -9.925002     -1.635909      2.724893
  O     -10.615744     -1.659314      1.706457
  C      -8.242871     -3.179041      1.795176
  C      -7.081210     -3.967996      1.804605
  C      -6.664952     -4.414060      0.476345
  O      -5.591684     -4.925084      0.150523
  C      -2.062929     -5.445810      6.705072
  C      -0.854854     -5.817094      7.369031
  C      -0.603972     -5.492955      8.690805
  C       0.701590     -5.953446      9.259369
  O       1.672584     -6.202507      8.559650
  C      -1.593926     -4.825511      9.480613
  C      -1.380044     -4.357700     10.849558
  O      -0.307798     -4.331709     11.447424
  C      -2.828142     -4.569533      8.885964
  C      -3.083675     -4.846281      7.535987
  C      -4.425300     -4.778764      7.048677
  O      -4.769688     -4.939227      5.853747
  H      -2.918691     -2.177012     -0.003999
  H      -3.641944      1.168897     -1.236157
  H      -4.296460      2.708246      2.241137
  H      -4.238459      0.968735      3.570528
  H      -4.428311     -0.633131      5.150799
  H      -6.172287     -3.282193      5.023308
  H      -7.360819     -1.893886      6.088722
  H     -10.225115     -1.028630      3.602505
  H      -8.830081     -3.124551      0.873521
  H      -7.429909     -4.193259     -0.307170
  H      -0.058296     -6.327460      6.828309
  H       0.726207     -6.097088     10.358242
  H      -2.313576     -3.986072     11.342852
  H      -3.628233     -4.126056      9.487177
  H      -5.226394     -4.653717      7.801855
  N      -1.385173     -3.194917      4.721682
  H      -0.525243     -3.671291      4.441611
  H      -1.319782     -3.012631      5.727342
  H      -1.395524     -2.290016      4.244669
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668083-erDH/orca E -6314.413136615197
  N      -2.942199     -3.310191      2.420657
  C      -2.434282     -4.110424      1.298650
  C      -1.859803     -5.407223      1.821708
  N      -2.830031     -6.036614      2.753353
  C      -3.994520     -6.574929      1.975641
  C      -5.277542     -6.256402      2.711427
  N      -5.243075     -4.883310      3.214103
  Mo     -3.465413     -4.339001      4.135183
  N      -2.289018     -5.637671      5.384667
  C      -1.392187     -6.539060      4.668903
  C      -2.191004     -7.128384      3.531677
  H      -1.032793     -7.354854      5.313611
  H      -0.496628     -6.006270      4.297717
  H      -3.000326     -7.740657      3.952929
  H      -1.575890     -7.762726      2.871414
  H      -6.140180     -6.436243      2.056786
  H      -5.389325     -6.921627      3.589224
  H      -4.025742     -6.084748      1.000549
  H      -3.865081     -7.657421      1.823751
  H      -1.635227     -3.569191      0.768354
  H      -3.243223     -4.298493      0.571333
  H      -0.931443     -5.209777      2.375657
  H      -1.624382     -6.098773      0.994808
  C      -3.228710     -2.004297      2.139442
  C      -3.104149     -1.489250      0.820758
  C      -3.280490     -0.154833      0.486532
  C      -3.160861      0.204461     -0.949250
  O      -2.775920     -0.588508     -1.805443
  C      -3.623510      0.790239      1.511441
  C      -3.755223      2.242504      1.342769
  O      -3.491478      2.900628      0.342351
  C      -3.827672      0.303111      2.792295
  C      -3.671760     -1.056836      3.153246
  C      -4.026453     -1.400922      4.474180
  O      -4.031468     -2.598507      4.952688
  C      -6.335172     -4.079329      3.030664
  C      -6.767157     -3.239757      4.090579
  C      -7.926019     -2.474082      4.052338
  C      -8.168963     -1.693281      5.285246
  O      -9.049140     -0.867023      5.481214
  C      -8.764827     -2.502487      2.892483
  C     -10.040571     -1.776345      2.756030
  O     -10.753520     -1.853513      1.755109
  C      -8.320940     -3.273080      1.820818
  C      -7.131459     -4.019815      1.821030
  C      -6.714254     -4.455718      0.490708
  O      -5.611523     -4.886055      0.146680
  C      -2.073456     -5.429250      6.695202
  C      -0.859524     -5.795033      7.351166
  C      -0.603737     -5.474048      8.672456
  C       0.705809     -5.931243      9.234392
  O       1.686677     -6.133903      8.533702
  C      -1.591248     -4.811485      9.468430
  C      -1.366641     -4.347520     10.836122
  O      -0.285630     -4.316794     11.418586
  C      -2.828353     -4.553642      8.880272
  C      -3.090039     -4.828945      7.531293
  C      -4.433316     -4.746630      7.049472
  O      -4.782001     -4.905763      5.856867
  H      -2.879259     -2.149517     -0.014868
  H      -3.472699      1.232519     -1.218102
  H      -4.118579      2.753336      2.271689
  H      -4.131195      1.002516      3.577500
  H      -4.391248     -0.611106      5.144091
  H      -6.198107     -3.260007      5.015540
  H      -7.396984     -1.890722      6.073696
  H     -10.329798     -1.136469      3.613469
  H      -8.921419     -3.247239      0.906537
  H      -7.489420     -4.249684     -0.286706
  H      -0.062635     -6.300643      6.806475
  H       0.731810     -6.096938     10.330178
  H      -2.294345     -3.977937     11.341037
  H      -3.625413     -4.110231      9.485470
  H      -5.231286     -4.608642      7.804013
  N      -1.400080     -3.187540      4.712336
  H      -0.535722     -3.657299      4.433518
  H      -1.334538     -3.006036      5.718329
  H      -1.411069     -2.280978      4.237835
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668083-erDH/orca E -6314.413300838253
  N      -2.943310     -3.300927      2.406587
  C      -2.441278     -4.106387      1.286150
  C      -1.868247     -5.403301      1.810085
  N      -2.836460     -6.029268      2.744816
  C      -4.003976     -6.567969      1.971773
  C      -5.280544     -6.255964      2.719399
  N      -5.252874     -4.877047      3.208599
  Mo     -3.469541     -4.323992      4.124136
  N      -2.302451     -5.627280      5.378579
  C      -1.404131     -6.529152      4.664119
  C      -2.200611     -7.119926      3.526322
  H      -1.045062     -7.342586      5.311919
  H      -0.508826     -5.995832      4.292381
  H      -3.012417     -7.729857      3.946378
  H      -1.585801     -7.756214      2.867770
  H      -6.150331     -6.449948      2.079062
  H      -5.372915     -6.912567      3.605951
  H      -4.043788     -6.071886      0.999987
  H      -3.870662     -7.648997      1.813370
  H      -1.640988     -3.569225      0.753801
  H      -3.252239     -4.293731      0.560920
  H      -0.936856     -5.208761      2.360259
  H      -1.639389     -6.095649      0.981796
  C      -3.203729     -1.988987      2.129192
  C      -3.057910     -1.469959      0.814607
  C      -3.202681     -0.129961      0.485880
  C      -3.053431      0.237881     -0.944349
  O      -2.662368     -0.552827     -1.799796
  C      -3.539358      0.815343      1.512399
  C      -3.643666      2.270955      1.352156
  O      -3.367637      2.930006      0.355940
  C      -3.766861      0.325009      2.788001
  C      -3.638880     -1.039349      3.144318
  C      -4.011052     -1.383174      4.459541
  O      -4.034664     -2.583163      4.932768
  C      -6.356704     -4.089359      3.033228
  C      -6.782980     -3.238533      4.086798
  C      -7.959814     -2.500413      4.060547
  C      -8.199998     -1.714429      5.291029
  O      -9.129928     -0.954169      5.519833
  C      -8.821122     -2.565112      2.918532
  C     -10.110212     -1.861833      2.792939
  O     -10.855525     -1.995110      1.821905
  C      -8.380010     -3.340199      1.849068
  C      -7.174330     -4.060058      1.836567
  C      -6.765510     -4.492567      0.502902
  O      -5.657698     -4.897090      0.145021
  C      -2.084133     -5.416788      6.688127
  C      -0.867170     -5.779753      7.340733
  C      -0.609454     -5.460150      8.661489
  C       0.703352     -5.913216      9.219590
  O       1.680578     -6.116011      8.514477
  C      -1.596197     -4.800811      9.460758
  C      -1.364887     -4.339030     10.827522
  O      -0.280328     -4.315071     11.403760
  C      -2.834253     -4.541989      8.875383
  C      -3.098098     -4.815235      7.526414
  C      -4.442095     -4.724605      7.047504
  O      -4.793601     -4.881155      5.856621
  H      -2.838334     -2.129922     -0.022744
  H      -3.335488      1.275568     -1.209066
  H      -4.017125      2.781543      2.277040
  H      -4.066414      1.025892      3.573291
  H      -4.373302     -0.593912      5.131191
  H      -6.195929     -3.230284      5.000358
  H      -7.418840     -1.897942      6.073655
  H     -10.392697     -1.208331      3.642172
  H      -8.995623     -3.336839      0.944645
  H      -7.562680     -4.327749     -0.261952
  H      -0.069547     -6.281217      6.793432
  H       0.719918     -6.127056     10.307234
  H      -2.290274     -3.980310     11.343800
  H      -3.630017     -4.099138      9.482497
  H      -5.237967     -4.580086      7.803359
  N      -1.411366     -3.177622      4.708405
  H      -0.543161     -3.641365      4.430770
  H      -1.347166     -2.998380      5.714947
  H      -1.422940     -2.269027      4.237413
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668083-erDH/orca E -6314.413583655109
  N      -2.947092     -3.296768      2.406643
  C      -2.437974     -4.097081      1.286956
  C      -1.863563     -5.393215      1.810074
  N      -2.833285     -6.024898      2.739233
  C      -3.999182     -6.564448      1.963928
  C      -5.275674     -6.263080      2.715227
  N      -5.257035     -4.884059      3.204116
  Mo     -3.474008     -4.323858      4.121922
  N      -2.305882     -5.629783      5.375737
  C      -1.400643     -6.522370      4.658616
  C      -2.194366     -7.114882      3.518480
  H      -1.039945     -7.335920      5.305766
  H      -0.506629     -5.984768      4.290373
  H      -3.002725     -7.731578      3.935013
  H      -1.574754     -7.745800      2.859087
  H      -6.145163     -6.463208      2.076335
  H      -5.361763     -6.920605      3.601910
  H      -4.042771     -6.062633      0.995357
  H      -3.860133     -7.643669      1.798320
  H      -1.636705     -3.556361      0.759431
  H      -3.244038     -4.284766      0.556607
  H      -0.934717     -5.198392      2.363818
  H      -1.629982     -6.081626      0.979433
  C      -3.203135     -1.984072      2.132565
  C      -3.048176     -1.461485      0.820760
  C      -3.192743     -0.121703      0.493987
  C      -3.034171      0.248786     -0.934245
  O      -2.626829     -0.536453     -1.786655
  C      -3.539118      0.820859      1.520075
  C      -3.646544      2.276750      1.361104
  O      -3.364290      2.938121      0.368802
  C      -3.774056      0.327163      2.792734
  C      -3.646112     -1.038313      3.146667
  C      -4.026668     -1.387065      4.457569
  O      -4.052023     -2.587368      4.928553
  C      -6.364152     -4.102480      3.031763
  C      -6.765810     -3.222389      4.070832
  C      -7.940084     -2.480691      4.047653
  C      -8.157448     -1.663640      5.262542
  O      -9.078945     -0.892789      5.487121
  C      -8.822103     -2.569470      2.923389
  C     -10.107476     -1.858636      2.802086
  O     -10.866802     -2.002790      1.844053
  C      -8.403498     -3.371122      1.864561
  C      -7.201348     -4.095871      1.848158
  C      -6.813846     -4.560819      0.518573
  O      -5.719588     -4.999115      0.160235
  C      -2.088834     -5.421551      6.685949
  C      -0.870273     -5.782157      7.338138
  C      -0.613963     -5.465030      8.659395
  C       0.701130     -5.914238      9.216030
  O       1.687844     -6.081943      8.515519
  C      -1.603359     -4.812287      9.460849
  C      -1.371077     -4.354458     10.828702
  O      -0.284893     -4.326151     11.401026
  C      -2.841872     -4.556367      8.876063
  C      -3.103957     -4.825085      7.525717
  C      -4.448348     -4.738096      7.047504
  O      -4.800496     -4.889225      5.856717
  H      -2.821076     -2.119885     -0.015750
  H      -3.307435      1.289445     -1.197592
  H      -4.023887      2.785531      2.285345
  H      -4.080374      1.025847      3.577248
  H      -4.391930     -0.600048      5.130567
  H      -6.156947     -3.187316      4.970223
  H      -7.348018     -1.807880      6.024459
  H     -10.362681     -1.169497      3.631762
  H      -9.034715     -3.386230      0.971117
  H      -7.625181     -4.423773     -0.236840
  H      -0.070931     -6.277742      6.788236
  H       0.720991     -6.123785     10.304560
  H      -2.295573     -3.998200     11.348107
  H      -3.639322     -4.118856      9.484656
  H      -5.243864     -4.600420      7.805221
  N      -1.422911     -3.173482      4.715971
  H      -0.551680     -3.630711      4.436871
  H      -1.360328     -3.000048      5.723605
  H      -1.437047     -2.261563      4.251370
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668083-erDH/orca E -6314.413662560498
  N      -2.945914     -3.290578      2.398696
  C      -2.439871     -4.094480      1.280274
  C      -1.869132     -5.391607      1.804711
  N      -2.839309     -6.019465      2.735142
  C      -4.007047     -6.557409      1.962620
  C      -5.279379     -6.259921      2.721270
  N      -5.265495     -4.877754      3.202063
  Mo     -3.477262     -4.313450      4.115495
  N      -2.313775     -5.623593      5.371321
  C      -1.408326     -6.516651      4.654871
  C      -2.201935     -7.109400      3.515255
  H      -1.049429     -7.330064      5.303199
  H      -0.513527     -5.980548      4.287005
  H      -3.010395     -7.725980      3.931497
  H      -1.582045     -7.740951      2.856621
  H      -6.151976     -6.469275      2.090006
  H      -5.355176     -6.912803      3.612330
  H      -4.055706     -6.052185      0.995963
  H      -3.866911     -7.635824      1.792430
  H      -1.636357     -3.558264      0.751900
  H      -3.246024     -4.280045      0.549315
  H      -0.939268     -5.198968      2.357218
  H      -1.638325     -6.080959      0.973944
  C      -3.183693     -1.973420      2.126844
  C      -3.013920     -1.447504      0.817863
  C      -3.140759     -0.104958      0.494895
  C      -2.965093      0.269727     -0.930162
  O      -2.556627     -0.515335     -1.782246
  C      -3.485362      0.837552      1.521858
  C      -3.577773      2.295192      1.367469
  O      -3.275311      2.958401      0.382497
  C      -3.734640      0.341942      2.790756
  C      -3.623290     -1.026125      3.140979
  C      -4.015136     -1.374865      4.448175
  O      -4.052957     -2.576145      4.916689
  C      -6.380586     -4.107436      3.033983
  C      -6.785898     -3.225039      4.070248
  C      -7.973283     -2.504615      4.054124
  C      -8.195702     -1.688239      5.268825
  O      -9.131650     -0.937732      5.501675
  C      -8.865382     -2.615850      2.939884
  C     -10.161459     -1.923754      2.824449
  O     -10.932798     -2.095350      1.880623
  C      -8.443760     -3.417067      1.882039
  C      -7.229793     -4.121325      1.858365
  C      -6.845048     -4.583786      0.526852
  O      -5.743718     -4.995808      0.159471
  C      -2.094049     -5.413343      6.681133
  C      -0.874196     -5.774602      7.331260
  C      -0.615626     -5.458296      8.652146
  C       0.700356     -5.908199      9.206301
  O       1.685289     -6.076408      8.503580
  C      -1.603365     -4.805737      9.455647
  C      -1.365770     -4.349906     10.823072
  O      -0.276032     -4.319128     11.388519
  C      -2.842255     -4.547942      8.872991
  C      -3.106619     -4.815492      7.522784
  C      -4.451853     -4.724780      7.047212
  O      -4.806987     -4.872535      5.857255
  H      -2.788142     -2.105406     -0.019198
  H      -3.225699      1.314106     -1.191524
  H      -3.947768      2.804845      2.294259
  H      -4.039198      1.041224      3.575440
  H      -4.378023     -0.586949      5.121353
  H      -6.171242     -3.174558      4.964383
  H      -7.360693     -1.790110      6.009896
  H     -10.417736     -1.229539      3.649501
  H      -9.082720     -3.447897      0.994496
  H      -7.663891     -4.460621     -0.222936
  H      -0.076358     -6.270056      6.779145
  H       0.715492     -6.141506     10.290190
  H      -2.286098     -3.986341     11.344715
  H      -3.638231     -4.109768      9.483085
  H      -5.245168     -4.586530      7.807304
  N      -1.428449     -3.168823      4.711972
  H      -0.556719     -3.624255      4.431113
  H      -1.364574     -2.998650      5.720162
  H      -1.441454     -2.254642      4.251448
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668083-erDH/orca E -6314.413662318041
  N      -2.939649     -3.280680      2.384245
  C      -2.439269     -4.091920      1.268652
  C      -1.877432     -5.391552      1.796182
  N      -2.850135     -6.010794      2.728226
  C      -4.021130     -6.543570      1.959259
  C      -5.286766     -6.250843      2.728753
  N      -5.280030     -4.863611      3.196216
  Mo     -3.482036     -4.295133      4.103493
  N      -2.327847     -5.614028      5.363388
  C      -1.424240     -6.511295      4.649622
  C      -2.217951     -7.102104      3.509979
  H      -1.072710     -7.325796      5.300672
  H      -0.525333     -5.981461      4.283797
  H      -3.027850     -7.717372      3.924878
  H      -1.598129     -7.735552      2.852859
  H      -6.163549     -6.474937      2.109126
  H      -5.347541     -6.896037      3.626580
  H      -4.076504     -6.032411      0.995854
  H      -3.881091     -7.620850      1.781080
  H      -1.630574     -3.565311      0.739065
  H      -3.245089     -4.272706      0.535754
  H      -0.945923     -5.203917      2.347182
  H      -1.651751     -6.083139      0.965652
  C      -3.145393     -1.956426      2.115292
  C      -2.949917     -1.426150      0.810956
  C      -3.047845     -0.079772      0.493544
  C      -2.843824      0.300108     -0.926290
  O      -2.449331     -0.490107     -1.780397
  C      -3.389982      0.863383      1.521260
  C      -3.456827      2.323516      1.373643
  O      -3.139853      2.986909      0.393467
  C      -3.663948      0.365917      2.783809
  C      -3.580374     -1.005825      3.128519
  C      -3.991776     -1.353276      4.429529
  O      -4.052074     -2.555800      4.894467
  C      -6.407992     -4.111777      3.036835
  C      -6.821120     -3.230631      4.072157
  C      -8.029971     -2.547221      4.070778
  C      -8.261570     -1.737356      5.288614
  O      -9.236754     -1.050548      5.554015
  C      -8.937324     -2.692303      2.972915
  C     -10.251675     -2.033381      2.870186
  O     -11.031139     -2.230751      1.938030
  C      -8.508586     -3.486103      1.912464
  C      -7.274945     -4.154125      1.873539
  C      -6.892418     -4.601421      0.535639
  O      -5.780018     -4.964760      0.151001
  C      -2.103802     -5.399745      6.672562
  C      -0.881962     -5.762365      7.319448
  C      -0.619942     -5.447678      8.639872
  C       0.696446     -5.900625      9.191004
  O       1.691050     -6.030008      8.493856
  C      -1.604775     -4.794595      9.446154
  C      -1.357845     -4.341939     10.812723
  O      -0.264737     -4.323740     11.372380
  C      -2.844227     -4.533570      8.867021
  C      -3.112180     -4.799211      7.517004
  C      -4.458657     -4.701887      7.045243
  O      -4.818112     -4.842566      5.856218
  H      -2.725557     -2.083952     -0.026306
  H      -3.097424      1.346097     -1.188008
  H      -3.836781      2.833428      2.296452
  H      -3.965977      1.066758      3.568200
  H      -4.350286     -0.563024      5.102231
  H      -6.198628     -3.158491      4.958453
  H      -7.405923     -1.799349      6.010798
  H     -10.505516     -1.323909      3.682855
  H      -9.158572     -3.538870      1.033907
  H      -7.724719     -4.503452     -0.203230
  H      -0.087147     -6.258447      6.763618
  H       0.713469     -6.134953     10.274936
  H      -2.273605     -3.980899     11.344059
  H      -3.637685     -4.093840      9.479483
  H      -5.248657     -4.564260      7.809195
  N      -1.436241     -3.163395      4.704711
  H      -0.564709     -3.617678      4.420633
  H      -1.369515     -2.999607      5.714011
  H      -1.444603     -2.244867      4.252038
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668083-erDH/orca E -6314.413774527754
  N      -2.940416     -3.284651      2.390638
  C      -2.435920     -4.092149      1.274404
  C      -1.872019     -5.391249      1.800985
  N      -2.845219     -6.013874      2.730789
  C      -4.014416     -6.547428      1.959010
  C      -5.283381     -6.255435      2.723873
  N      -5.276395     -4.870474      3.197058
  Mo     -3.481573     -4.302849      4.107905
  N      -2.322117     -5.619038      5.365927
  C      -1.418201     -6.515701      4.652153
  C      -2.211401     -7.105607      3.510923
  H      -1.067832     -7.331358      5.302553
  H      -0.518256     -5.986166      4.288035
  H      -3.020215     -7.723140      3.924688
  H      -1.590320     -7.736820      2.852863
  H      -6.157263     -6.475572      2.098394
  H      -5.350413     -6.904688      3.618355
  H      -4.067285     -6.036815      0.995175
  H      -3.873994     -7.624763      1.781354
  H      -1.628045     -3.562245      0.746525
  H      -3.240128     -4.273926      0.540045
  H      -0.941925     -5.201860      2.353918
  H      -1.642908     -6.081493      0.970338
  C      -3.158167     -1.962995      2.120366
  C      -2.968600     -1.433390      0.815089
  C      -3.080339     -0.088795      0.495381
  C      -2.884204      0.289632     -0.926044
  O      -2.476551     -0.496487     -1.777614
  C      -3.429453      0.853095      1.521832
  C      -3.509213      2.312110      1.370763
  O      -3.199759      2.975507      0.388230
  C      -3.696603      0.355581      2.785863
  C      -3.600194     -1.014758      3.132518
  C      -4.006834     -1.363898      4.434766
  O      -4.058369     -2.565982      4.901142
  C      -6.400055     -4.113005      3.035707
  C      -6.804019     -3.225691      4.068928
  C      -8.003652     -2.526195      4.063340
  C      -8.227327     -1.709003      5.277645
  O      -9.188178     -0.998137      5.531589
  C      -8.908998     -2.660054      2.962524
  C     -10.214983     -1.985124      2.856234
  O     -10.994105     -2.172378      1.921869
  C      -8.487427     -3.460059      1.903635
  C      -7.262837     -4.144791      1.869485
  C      -6.881958     -4.601129      0.534131
  O      -5.775495     -4.988838      0.156397
  C      -2.099887     -5.405253      6.675346
  C      -0.877697     -5.764535      7.323116
  C      -0.617263     -5.448719      8.643664
  C       0.700264     -5.897657      9.195224
  O       1.690254     -6.043030      8.494629
  C      -1.604677     -4.798054      9.449054
  C      -1.361741     -4.343708     10.815996
  O      -0.270022     -4.319193     11.377952
  C      -2.844765     -4.541642      8.869064
  C      -3.111035     -4.808467      7.518994
  C      -4.457445     -4.717591      7.045902
  O      -4.814809     -4.858322      5.856095
  H      -2.738404     -2.090876     -0.021033
  H      -3.139616      1.335266     -1.187644
  H      -3.892583      2.820872      2.292746
  H      -4.003482      1.054993      3.569592
  H      -4.369052     -0.574702      5.106806
  H      -6.179762     -3.157691      4.955165
  H      -7.376494     -1.783215      6.004199
  H     -10.467772     -1.282183      3.674971
  H      -9.135265     -3.504985      1.023117
  H      -7.710830     -4.495818     -0.207467
  H      -0.081403     -6.258623      6.767622
  H       0.716123     -6.136308     10.278103
  H      -2.279988     -3.984423     11.344245
  H      -3.640035     -4.104463      9.480922
  H      -5.248959     -4.585653      7.809169
  N      -1.437432     -3.166172      4.709547
  H      -0.566319     -3.620185      4.424010
  H      -1.370251     -3.004047      5.719057
  H      -1.446688     -2.247093      4.258160
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668083-erDH/orca E -6314.413775441328
  N      -2.937814     -3.284366      2.392092
  C      -2.431808     -4.091019      1.275966
  C      -1.869859     -5.390924      1.802571
  N      -2.844842     -6.012842      2.730999
  C      -4.013769     -6.544302      1.957671
  C      -5.283408     -6.253811      2.721914
  N      -5.277415     -4.869694      3.197087
  Mo     -3.481716     -4.302575      4.108307
  N      -2.321715     -5.620153      5.365718
  C      -1.418922     -6.518224      4.652632
  C      -2.212292     -7.106046      3.510179
  H      -1.071591     -7.335540      5.302751
  H      -0.516823     -5.990986      4.290289
  H      -3.021362     -7.724042      3.922773
  H      -1.590965     -7.736631      2.851748
  H      -6.156276     -6.474003      2.094803
  H      -5.351719     -6.904844      3.615026
  H      -4.066225     -6.031812      0.994806
  H      -3.874108     -7.621374      1.777439
  H      -1.622696     -3.561655      0.749355
  H      -3.234794     -4.271315      0.539917
  H      -0.940517     -5.201888      2.357037
  H      -1.639496     -6.081229      0.972383
  C      -3.157100     -1.963077      2.120959
  C      -2.965411     -1.433410      0.816077
  C      -3.079986     -0.089313      0.495604
  C      -2.882911      0.288249     -0.925972
  O      -2.470913     -0.497402     -1.775886
  C      -3.433588      0.852223      1.520911
  C      -3.516647      2.310894      1.368540
  O      -3.195623      2.975222      0.390359
  C      -3.701816      0.354720      2.784687
  C      -3.603158     -1.015345      3.131713
  C      -4.011637     -1.364903      4.433362
  O      -4.061841     -2.566868      4.900268
  C      -6.401101     -4.112650      3.035965
  C      -6.803360     -3.223805      4.068517
  C      -8.002808     -2.523966      4.063405
  C      -8.225162     -1.705320      5.277018
  O      -9.188442     -0.998688      5.533515
  C      -8.909058     -2.658115      2.963380
  C     -10.215063     -1.983043      2.857372
  O     -10.993534     -2.168739      1.922172
  C      -8.488499     -3.458833      1.904468
  C      -7.264519     -4.144569      1.870360
  C      -6.884644     -4.603662      0.535523
  O      -5.779433     -4.995778      0.158710
  C      -2.099433     -5.405762      6.674974
  C      -0.877056     -5.764594      7.322603
  C      -0.616206     -5.447938      8.642879
  C       0.701306     -5.896982      9.194272
  O       1.690846     -6.043837      8.493338
  C      -1.603711     -4.796936      9.448023
  C      -1.360596     -4.341591     10.814646
  O      -0.268420     -4.313569     11.375529
  C      -2.844226     -4.541727      8.868434
  C      -3.110807     -4.809428      7.518618
  C      -4.457505     -4.720861      7.045729
  O      -4.814642     -4.859969      5.855723
  H      -2.731469     -2.090771     -0.019140
  H      -3.138416      1.333649     -1.188374
  H      -3.890312      2.820172      2.294230
  H      -4.011618      1.053648      3.567682
  H      -4.376559     -0.575630      5.103853
  H      -6.177497     -3.154285      4.953687
  H      -7.375862     -1.782859      6.004994
  H     -10.468741     -1.282118      3.677540
  H      -9.136691     -3.503914      1.024234
  H      -7.713813     -4.498537     -0.205754
  H      -0.081417     -6.259305      6.766704
  H       0.717238     -6.134551     10.277367
  H      -2.278405     -3.978957     11.341383
  H      -3.639528     -4.104664      9.480326
  H      -5.249059     -4.592859      7.809609
  N      -1.438933     -3.167097      4.711204
  H      -0.569202     -3.621920      4.422837
  H      -1.370024     -3.008568      5.721183
  H      -1.446855     -2.246345      4.263181
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668083-erDH/orca E -6314.413805237313
  N      -2.933093     -3.282953      2.392554
  C      -2.425958     -4.089555      1.276884
  C      -1.867761     -5.390885      1.803886
  N      -2.845405     -6.010591      2.730861
  C      -4.014460     -6.538595      1.955958
  C      -5.284138     -6.250037      2.720587
  N      -5.279616     -4.866438      3.196905
  Mo     -3.481704     -4.299934      4.107787
  N      -2.322677     -5.620472      5.364956
  C      -1.421829     -6.521132      4.653061
  C      -2.215608     -7.105976      3.509226
  H      -1.078911     -7.340520      5.303098
  H      -0.516712     -5.997474      4.292843
  H      -3.025655     -7.723654      3.920372
  H      -1.594455     -7.736518      2.850585
  H      -6.156373     -6.471509      2.092864
  H      -5.352447     -6.902380      3.612775
  H      -4.066925     -6.023077      0.994702
  H      -3.876080     -7.615241      1.771711
  H      -1.614592     -3.562021      0.751880
  H      -3.227497     -4.267247      0.538618
  H      -0.939133     -5.203061      2.360121
  H      -1.636652     -6.081751      0.974442
  C      -3.150828     -1.961363      2.120552
  C      -2.953972     -1.431396      0.816584
  C      -3.068347     -0.087420      0.495717
  C      -2.866987      0.289658     -0.925421
  O      -2.452017     -0.496247     -1.773690
  C      -3.426194      0.853987      1.519718
  C      -3.508695      2.312612      1.366685
  O      -3.193039      2.975966      0.386079
  C      -3.698910      0.356467      2.782460
  C      -3.600806     -1.013628      3.129529
  C      -4.013742     -1.363253      4.429806
  O      -4.064781     -2.565210      4.897003
  C      -6.404595     -4.111576      3.036849
  C      -6.806932     -3.222491      4.069271
  C      -8.008943     -2.527027      4.066476
  C      -8.232139     -1.709531      5.280798
  O      -9.197495     -1.006379      5.539023
  C      -8.917058     -2.664373      2.968386
  C     -10.225530     -1.993677      2.864159
  O     -11.004204     -2.181333      1.929499
  C      -8.495773     -3.463745      1.908583
  C      -7.269962     -4.145999      1.872812
  C      -6.890684     -4.604990      0.537579
  O      -5.785305     -4.995661      0.159782
  C      -2.099806     -5.404953      6.673905
  C      -0.877275     -5.764089      7.321122
  C      -0.615368     -5.446440      8.640945
  C       0.701968     -5.896306      9.191954
  O       1.690534     -6.046199      8.490287
  C      -1.602251     -4.794181      9.445928
  C      -1.357684     -4.337641     10.811897
  O      -0.265477     -4.312658     11.372893
  C      -2.843215     -4.539454      8.867163
  C      -3.110706     -4.808090      7.517723
  C      -4.457816     -4.720905      7.045434
  O      -4.815124     -4.857652      5.855343
  H      -2.716145     -2.088629     -0.017628
  H      -3.121022      1.335194     -1.188688
  H      -3.895359      2.821111      2.287492
  H      -4.011677      1.055148      3.564491
  H      -4.381753     -0.573595      5.098129
  H      -6.179176     -3.149799      4.952881
  H      -7.377009     -1.777115      6.002917
  H     -10.481620     -1.295693      3.686047
  H      -9.145008     -3.510758      1.029225
  H      -7.721370     -4.502255     -0.202349
  H      -0.082973     -6.260238      6.764566
  H       0.717217     -6.135548     10.274701
  H      -2.275208     -3.975810     11.339697
  H      -3.638046     -4.101798      9.479259
  H      -5.249060     -4.596847      7.810306
  N      -1.440630     -3.167801      4.712596
  H      -0.572896     -3.624016      4.420468
  H      -1.369273     -3.014156      5.723194
  H      -1.446153     -2.244753      4.269192
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668083-erDH/orca E -6314.413813476759
  N      -2.931107     -3.282478      2.391978
  C      -2.423032     -4.089386      1.276867
  C      -1.867145     -5.391543      1.804313
  N      -2.846292     -6.009682      2.730652
  C      -4.015574     -6.535721      1.954897
  C      -5.285030     -6.248306      2.720197
  N      -5.281173     -4.864779      3.196805
  Mo     -3.481951     -4.298247      4.107154
  N      -2.323885     -5.620545      5.364392
  C      -1.424711     -6.523381      4.653259
  C      -2.219046     -7.106480      3.509061
  H      -1.083901     -7.343396      5.303611
  H      -0.518145     -6.001879      4.293423
  H      -3.030591     -7.722488      3.919753
  H      -1.598971     -7.738042      2.850405
  H      -6.157347     -6.470617      2.092993
  H      -5.352338     -6.900864      3.612347
  H      -4.068152     -6.018083      0.994761
  H      -3.877721     -7.612037      1.768238
  H      -1.610105     -3.562695      0.753457
  H      -3.223647     -4.265528      0.537222
  H      -0.938829     -5.204752      2.361453
  H      -1.636138     -6.083042      0.975400
  C      -3.147361     -1.960556      2.119604
  C      -2.947264     -1.430494      0.816199
  C      -3.059602     -0.086236      0.495336
  C      -2.854260      0.291062     -0.925170
  O      -2.439692     -0.495564     -1.773029
  C      -3.418899      0.855205      1.518725
  C      -3.499644      2.313940      1.366034
  O      -3.182673      2.977173      0.385730
  C      -3.695060      0.357647      2.780731
  C      -3.598750     -1.012577      3.127834
  C      -4.014955     -1.361841      4.427112
  O      -4.066625     -2.563859      4.894354
  C      -6.407115     -4.111168      3.037525
  C      -6.810956     -3.223708      4.070837
  C      -8.015155     -2.531976      4.069648
  C      -8.240212     -1.717141      5.285414
  O      -9.208551     -1.019010      5.546168
  C      -8.923687     -2.670863      2.972110
  C     -10.234266     -2.004111      2.869557
  O     -11.012493     -2.192369      1.934590
  C      -8.500357     -3.467263      1.910861
  C      -7.272632     -4.146021      1.873658
  C      -6.892135     -4.600885      0.537359
  O      -5.785277     -4.985795      0.157958
  C      -2.100333     -5.404168      6.673072
  C      -0.877736     -5.763816      7.319923
  C      -0.614812     -5.445275      8.639308
  C       0.702459     -5.895671      9.190065
  O       1.691019     -6.045273      8.488321
  C      -1.600830     -4.791718      9.444270
  C      -1.355087     -4.334171     10.809648
  O      -0.262243     -4.308562     11.369448
  C      -2.842080     -4.536739      8.866146
  C      -3.110511     -4.806130      7.517055
  C      -4.457867     -4.718808      7.045285
  O      -4.815392     -4.855193      5.855316
  H      -2.708310     -2.087536     -0.017799
  H      -3.107279      1.336716     -1.188926
  H      -3.889738      2.822325      2.285458
  H      -4.009107      1.056383      3.562201
  H      -4.385261     -0.572195      5.094121
  H      -6.182854     -3.150042      4.954055
  H      -7.383961     -1.782315      6.006411
  H     -10.491748     -1.307412      3.692125
  H      -9.149574     -3.514515      1.031506
  H      -7.723165     -4.498211     -0.202226
  H      -0.084292     -6.261211      6.763250
  H       0.718296     -6.133291     10.273176
  H      -2.271928     -3.970772     11.337548
  H      -3.636321     -4.098293      9.478448
  H      -5.248908     -4.595080      7.810463
  N      -1.442271     -3.167545      4.712843
  H      -0.575845     -3.624853      4.418558
  H      -1.369290     -3.016296      5.723702
  H      -1.446583     -2.243512      4.271457
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668083-erDH/orca E -6314.413814274361
  N      -2.927018     -3.281497      2.391131
  C      -2.415631     -4.088569      1.277526
  C      -1.864579     -5.392241      1.806235
  N      -2.847483     -6.007371      2.730429
  C      -4.016739     -6.528825      1.951771
  C      -5.286315     -6.243954      2.717553
  N      -5.283820     -4.861278      3.196710
  Mo     -3.482224     -4.294724      4.106273
  N      -2.325926     -5.620713      5.363543
  C      -1.430323     -6.528009      4.653864
  C      -2.226090     -7.107374      3.508959
  H      -1.093750     -7.349232      5.304909
  H      -0.520801     -6.011008      4.294709
  H      -3.041091     -7.719423      3.918717
  H      -1.608586     -7.741384      2.850296
  H      -6.158387     -6.466629      2.090229
  H      -5.352730     -6.898042      3.608720
  H      -4.068654     -6.006277      0.994254
  H      -3.879894     -7.604359      1.759742
  H      -1.599255     -3.562955      0.758419
  H      -3.213524     -4.261727      0.534267
  H      -0.937359     -5.207566      2.365941
  H      -1.633117     -6.084990      0.978547
  C      -3.141600     -1.959307      2.117552
  C      -2.935184     -1.429594      0.815116
  C      -3.044827     -0.085128      0.493451
  C      -2.831668      0.291867     -0.925941
  O      -2.415785     -0.495989     -1.772098
  C      -3.408353      0.856607      1.514934
  C      -3.487370      2.315381      1.362086
  O      -3.163403      2.978632      0.384033
  C      -3.691042      0.359364      2.775683
  C      -3.596958     -1.010835      3.123676
  C      -4.019487     -1.359101      4.421040
  O      -4.071109     -2.560947      4.889083
  C      -6.411462     -4.109775      3.039298
  C      -6.818580     -3.226558      4.075059
  C      -8.026443     -2.541128      4.076601
  C      -8.254897     -1.731479      5.295193
  O      -9.227089     -1.039914      5.559163
  C      -8.935081     -2.681538      2.979342
  C     -10.249355     -2.021780      2.879957
  O     -11.027212     -2.211545      1.944916
  C      -8.507957     -3.472134      1.915268
  C      -7.276985     -4.144876      1.875614
  C      -6.894406     -4.593108      0.537728
  O      -5.785650     -4.970535      0.156401
  C      -2.101052     -5.402707      6.671643
  C      -0.878648     -5.764089      7.317993
  C      -0.613540     -5.443416      8.636362
  C       0.703446     -5.895078      9.186822
  O       1.691329     -6.046915      8.484633
  C      -1.597393     -4.786354      9.441059
  C      -1.349189     -4.326154     10.805036
  O      -0.256672     -4.308116     11.365849
  C      -2.839084     -4.530513      8.864125
  C      -3.109477     -4.801556      7.515780
  C      -4.457281     -4.713938      7.045024
  O      -4.815280     -4.850289      5.855373
  H      -2.692991     -2.086415     -0.018066
  H      -3.082003      1.337804     -1.191078
  H      -3.879770      2.824089      2.280331
  H      -4.008575      1.058319      3.555536
  H      -4.395278     -0.569526      5.084962
  H      -6.190226     -3.152153      4.957910
  H      -7.396943     -1.792873      6.014448
  H     -10.510551     -1.329933      3.705462
  H      -9.157008     -3.519420      1.035793
  H      -7.725745     -4.490294     -0.201537
  H      -0.087111     -6.264561      6.761352
  H       0.720701     -6.127776     10.270999
  H      -2.266058     -3.967357     11.336003
  H      -3.631943     -4.090010      9.476733
  H      -5.247922     -4.590326      7.810693
  N      -1.445624     -3.166159      4.714006
  H      -0.582286     -3.626169      4.415005
  H      -1.369097     -3.019835      5.725325
  H      -1.447527     -2.240272      4.276528
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668083-erDH/orca E -6314.413823285050
  N      -2.924924     -3.281274      2.391480
  C      -2.410559     -4.087826      1.278834
  C      -1.862129     -5.392267      1.808235
  N      -2.847578     -6.006232      2.730446
  C      -4.016390     -6.524787      1.949213
  C      -5.286519     -6.241504      2.714517
  N      -5.284624     -4.859910      3.196776
  Mo     -3.482216     -4.293546      4.106474
  N      -2.326684     -5.621710      5.363444
  C      -1.433021     -6.531191      4.654257
  C      -2.229762     -7.108279      3.508912
  H      -1.098572     -7.353066      5.305585
  H      -0.521994     -6.016508      4.295464
  H      -3.046912     -7.717851      3.918077
  H      -1.613912     -7.743806      2.850190
  H      -6.158116     -6.463063      2.086098
  H      -5.353480     -6.897393      3.604340
  H      -4.067182     -5.999133      0.993367
  H      -3.879922     -7.599806      1.753973
  H      -1.592154     -3.562087      0.763022
  H      -3.206265     -4.259462      0.532928
  H      -0.935845     -5.208871      2.369880
  H      -1.629904     -6.085399      0.981087
  C      -3.139728     -1.959218      2.117159
  C      -2.930288     -1.429861      0.815151
  C      -3.039948     -0.085552      0.492617
  C      -2.822966      0.291048     -0.926245
  O      -2.405201     -0.497165     -1.771155
  C      -3.406836      0.856290      1.512733
  C      -3.486467      2.314971      1.359371
  O      -3.161578      2.978089      0.381525
  C      -3.692580      0.359266      2.772899
  C      -3.598239     -1.010721      3.121838
  C      -4.023707     -1.358549      4.418254
  O      -4.074153     -2.560148      4.887080
  C      -6.412752     -4.108874      3.040491
  C      -6.821532     -3.228519      4.078027
  C      -8.030293     -2.544632      4.080309
  C      -8.259968     -1.737255      5.300178
  O      -9.233374     -1.047888      5.565402
  C      -8.938252     -2.684048      2.982323
  C     -10.253691     -2.026508      2.884229
  O     -11.030048     -2.213840      1.947452
  C      -8.509528     -3.471813      1.916824
  C      -7.277665     -4.142876      1.876449
  C      -6.893965     -4.588659      0.538129
  O      -5.784999     -4.965636      0.157056
  C      -2.101184     -5.403255      6.671284
  C      -0.879199     -5.766286      7.317538
  C      -0.612875     -5.444635      8.635391
  C       0.703650     -5.897891      9.185713
  O       1.690492     -6.053548      8.482912
  C      -1.595331     -4.785282      9.439972
  C      -1.346245     -4.323978     10.803424
  O      -0.252266     -4.298658     11.361089
  C      -2.837003     -4.528263      8.863418
  C      -3.108453     -4.800070      7.515461
  C      -4.456419     -4.712078      7.045184
  O      -4.814700     -4.848859      5.855719
  H      -2.685500     -2.086529     -0.017394
  H      -3.072058      1.337054     -1.192279
  H      -3.883202      2.823563      2.275791
  H      -4.012786      1.058255      3.551619
  H      -4.402995     -0.569233      5.080470
  H      -6.193547     -3.155146      4.961188
  H      -7.403491     -1.801218      6.020943
  H     -10.515861     -1.336213      3.710709
  H      -9.158188     -3.518275      1.037013
  H      -7.724840     -4.485001     -0.201547
  H      -0.088803     -6.268794      6.761098
  H       0.721341     -6.128617     10.270275
  H      -2.261361     -3.956382     11.331377
  H      -3.628997     -4.086361      9.476124
  H      -5.246860     -4.587935      7.810980
  N      -1.447511     -3.165404      4.715889
  H      -0.586034     -3.627091      4.414242
  H      -1.369064     -3.021705      5.727408
  H      -1.448295     -2.238655      4.280306
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668083-erDH/orca E -6314.413826429011
  N      -2.926842     -3.282128      2.392061
  C      -2.412101     -4.088320      1.279339
  C      -1.862313     -5.392266      1.808576
  N      -2.847064     -6.007394      2.730859
  C      -4.015565     -6.527337      1.949841
  C      -5.285948     -6.243589      2.714621
  N      -5.283506     -4.862005      3.196956
  Mo     -3.482388     -4.295278      4.107266
  N      -2.325924     -5.622086      5.364125
  C      -1.431404     -6.530477      4.654443
  C      -2.228021     -7.108621      3.509527
  H      -1.095562     -7.351735      5.305790
  H      -0.521349     -6.014548      4.295139
  H      -3.044609     -7.718629      3.919172
  H      -1.611905     -7.744051      2.850931
  H      -6.157459     -6.464263      2.085798
  H      -5.353561     -6.899408      3.604425
  H      -4.066133     -6.002889      0.993342
  H      -3.878330     -7.602524      1.756165
  H      -1.594423     -3.561638      0.763339
  H      -3.207787     -4.260999      0.533671
  H      -0.935897     -5.208465      2.369774
  H      -1.629985     -6.084833      0.980929
  C      -3.142855     -1.960340      2.117832
  C      -2.935323     -1.431104      0.815399
  C      -3.047021     -0.087104      0.492531
  C      -2.832131      0.289388     -0.926659
  O      -2.413529     -0.498201     -1.771718
  C      -3.414051      0.854670      1.512744
  C      -3.496008      2.313209      1.358952
  O      -3.172721      2.976566      0.380756
  C      -3.697740      0.357677      2.773343
  C      -3.601467     -1.012090      3.122655
  C      -4.024880     -1.360155      4.419667
  O      -4.074181     -2.561659      4.888690
  C      -6.410779     -4.109700      3.040137
  C      -6.818424     -3.228580      4.077382
  C      -8.025150     -2.541155      4.078293
  C      -8.253524     -1.732303      5.297424
  O      -9.223739     -1.037486      5.560100
  C      -8.932283     -2.678205      2.979298
  C     -10.245827     -2.016999      2.879952
  O     -11.022796     -2.203743      1.943601
  C      -8.504748     -3.467279      1.914337
  C      -7.274513     -4.141408      1.875058
  C      -6.890370     -4.587517      0.536952
  O      -5.781841     -4.967022      0.157110
  C      -2.100556     -5.404134      6.672133
  C      -0.878568     -5.766961      7.318464
  C      -0.612673     -5.445901      8.636581
  C       0.703967     -5.898881      9.186865
  O       1.690717     -6.054798      8.483964
  C      -1.595420     -4.787211      9.441365
  C      -1.347003     -4.326598     10.805229
  O      -0.253412     -4.301544     11.363612
  C      -2.836888     -4.530054      8.864486
  C      -3.107981     -4.801412      7.516351
  C      -4.455795     -4.713160      7.045931
  O      -4.814180     -4.850976      5.856472
  H      -2.690594     -2.087824     -0.017152
  H      -3.082252      1.335195     -1.192556
  H      -3.891753      2.821656      2.275886
  H      -4.017955      1.056594      3.552139
  H      -4.403270     -0.571102      5.082748
  H      -6.191070     -3.156998      4.961228
  H      -7.398612     -1.799606      6.019773
  H     -10.507379     -1.326988      3.706856
  H      -9.152830     -3.512172      1.034007
  H      -7.720221     -4.482299     -0.203640
  H      -0.087602     -6.268691      6.762131
  H       0.721847     -6.129433     10.271450
  H      -2.262505     -3.959820     11.333106
  H      -3.629085     -4.088442      9.477153
  H      -5.246241     -4.587710      7.811476
  N      -1.447654     -3.165195      4.716555
  H      -0.585320     -3.626173      4.416281
  H      -1.370146     -3.019658      5.727876
  H      -1.449590     -2.239241      4.279313
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668083-erDH/orca E -6314.413825556970
  N      -2.928102     -3.282774      2.392704
  C      -2.411105     -4.088453      1.280631
  C      -1.861252     -5.392212      1.810228
  N      -2.846670     -6.007937      2.731423
  C      -4.014447     -6.527985      1.949183
  C      -5.285396     -6.244631      2.713131
  N      -5.282652     -4.863630      3.197288
  Mo     -3.482717     -4.296255      4.108247
  N      -2.325609     -5.622447      5.364962
  C      -1.431204     -6.530953      4.655052
  C      -2.228213     -7.109192      3.510494
  H      -1.095023     -7.351808      5.306681
  H      -0.521419     -6.014937      4.295338
  H      -3.045330     -7.718274      3.920480
  H      -1.612688     -7.745539      2.852204
  H      -6.156573     -6.463585      2.083247
  H      -5.354057     -6.901380      3.602139
  H      -4.064104     -6.003265      0.992823
  H      -3.876352     -7.603075      1.755636
  H      -1.593084     -3.560743      0.766228
  H      -3.205401     -4.261638      0.533640
  H      -0.935160     -5.208713      2.371926
  H      -1.628420     -6.084270      0.982227
  C      -3.145211     -1.961343      2.117965
  C      -2.937667     -1.432512      0.815301
  C      -3.051690     -0.089032      0.491375
  C      -2.836548      0.286954     -0.927846
  O      -2.416053     -0.500322     -1.772260
  C      -3.421260      0.852843      1.510698
  C      -3.506579      2.311119      1.355845
  O      -3.183736      2.974720      0.377687
  C      -3.704499      0.356154      2.771455
  C      -3.605865     -1.013187      3.121897
  C      -4.028552     -1.361167      4.419084
  O      -4.076025     -2.562382      4.888907
  C      -6.409442     -4.110387      3.040679
  C      -6.817233     -3.230558      4.078856
  C      -8.022400     -2.540430      4.078766
  C      -8.250411     -1.731668      5.298016
  O      -9.217505     -1.031622      5.558310
  C      -8.928137     -2.674357      2.978195
  C     -10.240533     -2.010873      2.878346
  O     -11.015143     -2.191920      1.938969
  C      -8.500733     -3.462860      1.912830
  C      -7.271538     -4.138933      1.874207
  C      -6.886022     -4.583395      0.535933
  O      -5.777550     -4.964436      0.157467
  C      -2.099760     -5.404716      6.672976
  C      -0.877942     -5.768286      7.319190
  C      -0.611697     -5.447402      8.637311
  C       0.704901     -5.900928      9.187267
  O       1.689936     -6.062369      8.483173
  C      -1.593792     -4.788011      9.442372
  C      -1.345331     -4.327575     10.806364
  O      -0.252348     -4.305230     11.365981
  C      -2.834990     -4.529818      8.865438
  C      -3.106447     -4.801106      7.517342
  C      -4.454201     -4.711942      7.047253
  O      -4.813193     -4.851609      5.858029
  H      -2.691161     -2.089301     -0.016699
  H      -3.087442      1.332433     -1.194363
  H      -3.902611      2.819460      2.272714
  H      -4.026427      1.055091      3.549546
  H      -4.407719     -0.572515      5.082232
  H      -6.191090     -3.161830      4.963850
  H      -7.397671     -1.803286      6.022550
  H     -10.500079     -1.318472      3.703879
  H      -9.147979     -3.505654      1.031762
  H      -7.714489     -4.476142     -0.205900
  H      -0.086988     -6.270232      6.763034
  H       0.722651     -6.132763     10.271560
  H      -2.261128     -3.962288     11.334793
  H      -3.626776     -4.087496      9.478143
  H      -5.244310     -4.583964      7.812690
  N      -1.449392     -3.163878      4.718523
  H      -0.586865     -3.624720      4.418648
  H      -1.372045     -3.017201      5.729671
  H      -1.452308     -2.238519      4.280083
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668083-erDH/orca E -6314.413830355016
  N      -2.926660     -3.282445      2.392685
  C      -2.407268     -4.087994      1.281586
  C      -1.859661     -5.392398      1.811847
  N      -2.847202     -6.007054      2.731365
  C      -4.014525     -6.524889      1.947065
  C      -5.285857     -6.242610      2.710615
  N      -5.283310     -4.862424      3.197219
  Mo     -3.482974     -4.295089      4.108258
  N      -2.326664     -5.622781      5.364918
  C      -1.433860     -6.533233      4.655444
  C      -2.231624     -7.109752      3.510615
  H      -1.099578     -7.354623      5.307375
  H      -0.522814     -6.019169      4.296079
  H      -3.050413     -7.716844      3.920231
  H      -1.617356     -7.747520      2.852530
  H      -6.156692     -6.460386      2.079819
  H      -5.355149     -6.900792      3.598509
  H      -4.063157     -5.997926      0.991907
  H      -3.876617     -7.599612      1.751264
  H      -1.587554     -3.560462      0.769691
  H      -3.199698     -4.260072      0.532388
  H      -0.934215     -5.210115      2.374973
  H      -1.626354     -6.084608      0.984095
  C      -3.143254     -1.961053      2.117153
  C      -2.932641     -1.432533      0.814867
  C      -3.046588     -0.089256      0.490075
  C      -2.827818      0.286263     -0.928664
  O      -2.405347     -0.501328     -1.771827
  C      -3.419347      0.852842      1.508063
  C      -3.505507      2.310995      1.352472
  O      -3.181425      2.974506      0.374659
  C      -3.705248      0.356477      2.768325
  C      -3.606500     -1.012652      3.119663
  C      -4.031456     -1.360183      4.416137
  O      -4.078372     -2.561166      4.886686
  C      -6.410578     -4.109591      3.041641
  C      -6.820173     -3.232641      4.081524
  C      -8.026193     -2.543960      4.082096
  C      -8.255657     -1.737620      5.302667
  O      -9.223151     -1.038279      5.563381
  C      -8.931117     -2.676744      2.980708
  C     -10.244482     -2.015048      2.881774
  O     -11.020219     -2.198409      1.943775
  C      -8.502184     -3.462577      1.914006
  C      -7.272088     -4.136957      1.874728
  C      -6.885285     -4.578585      0.535898
  O      -5.776258     -4.958111      0.157550
  C      -2.099980     -5.404704      6.672701
  C      -0.878483     -5.769839      7.318660
  C      -0.611108     -5.448434      8.636413
  C       0.704998     -5.903732      9.186107
  O       1.689970     -6.065667      8.482028
  C      -1.591778     -4.786930      9.441519
  C      -1.342188     -4.325880     10.805109
  O      -0.248945     -4.304164     11.364228
  C      -2.832856     -4.527272      8.864983
  C      -3.105362     -4.799057      7.517195
  C      -4.453238     -4.708824      7.047733
  O      -4.812878     -4.849276      5.858799
  H      -2.683630     -2.089320     -0.016378
  H      -3.077434      1.331832     -1.196040
  H      -3.904199      2.819339      2.268181
  H      -4.029468      1.055534      3.545358
  H      -4.412993     -0.571653      5.078058
  H      -6.194740     -3.165222      4.967078
  H      -7.403511     -1.810209      6.027803
  H     -10.507032     -1.327756      3.710623
  H      -9.149001     -3.504543      1.032578
  H      -7.713299     -4.470622     -0.206335
  H      -0.088522     -6.273455      6.762597
  H       0.723787     -6.131696     10.271194
  H      -2.257242     -3.958436     11.333334
  H      -3.623712     -4.083431      9.477794
  H      -5.242884     -4.579366      7.813402
  N      -1.451453     -3.162924      4.720272
  H      -0.590013     -3.624753      4.418867
  H      -1.372930     -3.017575      5.731506
  H      -1.453784     -2.237116      4.282811
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668083-erDH/orca E -6314.413831513675
  N      -2.925712     -3.282240      2.392830
  C      -2.405048     -4.087773      1.282288
  C      -1.858860     -5.392642      1.812854
  N      -2.847613     -6.006642      2.731416
  C      -4.014711     -6.523289      1.946086
  C      -5.286254     -6.241734      2.709479
  N      -5.283856     -4.861973      3.197355
  Mo     -3.483290     -4.294529      4.108320
  N      -2.327308     -5.622988      5.364975
  C      -1.435532     -6.534746      4.655854
  C      -2.233598     -7.110136      3.510717
  H      -1.102776     -7.356678      5.307900
  H      -0.523506     -6.022048      4.296975
  H      -3.053196     -7.716378      3.919991
  H      -1.619834     -7.748526      2.852763
  H      -6.156827     -6.459029      2.078168
  H      -5.355914     -6.900761      3.596718
  H      -4.062916     -5.995123      0.991578
  H      -3.876938     -7.597802      1.748970
  H      -1.584308     -3.560615      0.771647
  H      -3.196465     -4.259077      0.531840
  H      -0.933787     -5.211034      2.376826
  H      -1.625210     -6.084894      0.985234
  C      -3.142029     -1.960884      2.116704
  C      -2.929366     -1.432424      0.814716
  C      -3.043460     -0.089268      0.489462
  C      -2.822285      0.286029     -0.928966
  O      -2.398633     -0.501788     -1.771354
  C      -3.418457      0.852868      1.506626
  C      -3.505363      2.310920      1.350558
  O      -3.180844      2.974426      0.372876
  C      -3.706049      0.356621      2.766539
  C      -3.607090     -1.012383      3.118287
  C      -4.033558     -1.359761      4.414266
  O      -4.080188     -2.560632      4.885186
  C      -6.411422     -4.109420      3.042256
  C      -6.821917     -3.233875      4.082952
  C      -8.028473     -2.546093      4.083947
  C      -8.258870     -1.741276      5.305336
  O      -9.226942     -1.042906      5.566547
  C      -8.932966     -2.678282      2.982151
  C     -10.246949     -2.017732      2.883661
  O     -11.022101     -2.200485      1.945050
  C      -8.503036     -3.462410      1.914571
  C      -7.272448     -4.135856      1.874981
  C      -6.884668     -4.575411      0.535735
  O      -5.775140     -4.953479      0.157386
  C      -2.099995     -5.404622      6.672574
  C      -0.878584     -5.770567      7.318252
  C      -0.610409     -5.448784      8.635744
  C       0.705481     -5.905080      9.185117
  O       1.690064     -6.068151      8.480747
  C      -1.590222     -4.786051      9.440928
  C      -1.339799     -4.324681     10.804249
  O      -0.246297     -4.303215     11.362883
  C      -2.831318     -4.525643      8.864776
  C      -3.104585     -4.797835      7.517217
  C      -4.452612     -4.707117      7.048306
  O      -4.812784     -4.847906      5.859596
  H      -2.678535     -2.089170     -0.015995
  H      -3.071550      1.331525     -1.196940
  H      -3.905815      2.819129      2.265583
  H      -4.031837      1.055642      3.542949
  H      -4.416635     -0.571281      5.075352
  H      -6.196788     -3.166972      4.968753
  H      -7.407052     -1.814439      6.030799
  H     -10.510554     -1.331992      3.713467
  H      -9.149444     -3.503701      1.032813
  H      -7.712371     -4.466807     -0.206755
  H      -0.089310     -6.275193      6.762121
  H       0.724628     -6.131957     10.270425
  H      -2.254267     -3.955453     11.332257
  H      -3.621588     -4.080906      9.477695
  H      -5.241857     -4.577049      7.814297
  N      -1.453070     -3.162456      4.721552
  H      -0.592031     -3.624489      4.419324
  H      -1.373956     -3.017880      5.732857
  H      -1.455199     -2.236299      4.284809
