93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.450211161082
  N      -2.803650      1.032255      5.633869
  Mo     -3.949111      2.563545      4.625113
  N      -5.346031      2.759240      6.322002
  C      -5.044464      3.653011      7.415921
  C      -4.076353      2.974597      8.409719
  N      -2.790551      2.710763      7.811609
  C      -2.200798      1.404197      7.963465
  C      -1.751389      0.835314      6.594758
  C      -1.873026      3.823762      7.772907
  C      -1.455783      4.170681      6.321193
  N      -2.585069      4.036195      5.440093
  H      -0.851838      1.353595      6.249288
  H      -1.519669     -0.232036      6.703628
  H      -1.330656      1.426049      8.634807
  H      -2.944413      0.723713      8.383275
  H      -1.061665      5.194560      6.292426
  H      -0.674070      3.486596      5.977629
  H      -2.360841      4.700687      8.205876
  H      -0.965971      3.611947      8.353353
  H      -5.959566      3.930595      7.961153
  H      -4.587780      4.566001      7.021194
  H      -4.532478      2.032278      8.721170
  H      -3.987097      3.620337      9.296127
  C      -4.259795     -4.151200      7.696958
  C      -5.671384     -3.743874      7.263021
  C      -5.692153     -3.389314      5.804099
  C      -5.847570     -4.377685      4.837068
  C      -5.827595     -4.063876      3.489247
  C      -5.625715     -2.757716      3.084222
  C      -5.442089     -1.758381      4.036072
  C      -5.217885     -0.364292      3.586284
  O      -5.735176      0.063603      2.538182
  N      -4.405782      0.435148      4.310653
  C      -3.450300      0.029241      5.132928
  C      -5.499873     -2.079160      5.390635
  C      -0.606876      8.337296      0.419430
  C      -0.739390      8.372124      1.944799
  C      -2.180652      8.254808      2.347616
  C      -2.994298      9.381681      2.412973
  C      -4.338408      9.271171      2.723428
  C      -4.893817      8.030043      2.980522
  C      -4.088958      6.895919      2.945634
  C      -4.701145      5.558334      3.188417
  O      -5.671696      5.188206      2.508047
  N      -4.169782      4.749570      4.130046
  C      -3.116956      5.072993      4.888494
  C      -2.740348      7.013143      2.619395
  C     -10.747872     -3.408088      6.902167
  C      -9.289977     -3.472061      6.437297
  C      -9.054153     -2.503157      5.314869
  C      -9.408484     -2.837801      4.012133
  C      -9.275047     -1.924594      2.981521
  C      -8.786241     -0.656983      3.238727
  C      -8.398647     -0.315425      4.528463
  C      -7.878416      1.049884      4.792380
  O      -8.318345      2.044662      4.164994
  N      -6.885596      1.136817      5.662075
  C      -6.510740      2.197480      6.353033
  C      -8.536001     -1.239317      5.556983
  H      -3.919247     -5.006135      7.118923
  H      -3.562194     -3.331254      7.541567
  H      -4.255248     -4.417197      8.750546
  H      -6.353042     -4.573929      7.447974
  H      -5.997561     -2.885679      7.852701
  H      -5.997906     -5.400917      5.145772
  H      -5.966436     -4.836945      2.749645
  H      -5.599177     -2.488213      2.038641
  H      -3.165197     -1.019892      5.284000
  H      -5.434937     -1.282421      6.119924
  H       0.437712      8.423516      0.132659
  H      -1.000156      7.402031      0.026166
  H      -1.162132      9.157074     -0.029096
  H      -0.167691      7.547037      2.372857
  H      -0.330071      9.311503      2.318427
  H      -2.570096     10.352973      2.209090
  H      -4.960839     10.151653      2.761983
  H      -5.942930      7.923069      3.214685
  H      -2.746049      6.097481      5.015090
  H      -2.132463      6.119550      2.550215
  H     -11.418315     -3.654163      6.082826
  H     -10.989184     -2.406060      7.250127
  H     -10.913848     -4.110204      7.715005
  H      -9.066132     -4.483714      6.097545
  H      -8.634543     -3.229073      7.273206
  H      -9.799248     -3.822730      3.805178
  H      -9.556646     -2.194448      1.974684
  H      -8.680259      0.076698      2.450752
  H      -7.238551      2.554118      7.110515
  H      -8.245171     -0.949027      6.557170
  N      -2.694421      2.452234      2.907480
  N      -1.958376      2.386935      1.899856
  H      -2.329423      2.103727      0.992835
  H      -0.965693      2.614995      1.955874
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.479803722276
  N      -2.758005      1.016911      5.679119
  Mo     -3.904017      2.545524      4.662396
  N      -5.305238      2.753376      6.340600
  C      -4.996864      3.653791      7.443236
  C      -4.039590      2.981369      8.450928
  N      -2.745333      2.710285      7.862561
  C      -2.153413      1.403221      8.014601
  C      -1.704137      0.834781      6.643958
  C      -1.823761      3.821115      7.811241
  C      -1.406357      4.153324      6.355408
  N      -2.537465      4.025063      5.470911
  H      -0.799779      1.355187      6.298039
  H      -1.468642     -0.235781      6.754177
  H      -1.278384      1.425264      8.690787
  H      -2.899308      0.719473      8.437330
  H      -1.006177      5.178662      6.316668
  H      -0.621734      3.462152      6.017039
  H      -2.310266      4.707856      8.238517
  H      -0.912797      3.611979      8.399059
  H      -5.917715      3.939624      7.978261
  H      -4.532343      4.567806      7.051552
  H      -4.499535      2.037260      8.767682
  H      -3.956462      3.635517      9.339687
  C      -4.174022     -4.174065      7.798794
  C      -5.592248     -3.744535      7.389796
  C      -5.656367     -3.410303      5.921879
  C      -5.866937     -4.409862      4.967229
  C      -5.895447     -4.105326      3.608435
  C      -5.687374     -2.799003      3.180688
  C      -5.444183     -1.790719      4.117886
  C      -5.215649     -0.395058      3.643206
  O      -5.755280      0.027015      2.610550
  N      -4.377098      0.412917      4.363573
  C      -3.410568      0.003730      5.183147
  C      -5.455013     -2.102881      5.482730
  C      -0.645667      8.348322      0.316052
  C      -0.762152      8.395757      1.848243
  C      -2.198512      8.269196      2.287016
  C      -3.025811      9.394176      2.361243
  C      -4.370046      9.271246      2.703683
  C      -4.910939      8.020263      2.983468
  C      -4.093189      6.887529      2.941318
  C      -4.696113      5.540819      3.206849
  O      -5.674468      5.167419      2.547135
  N      -4.138602      4.734575      4.159459
  C      -3.074996      5.066777      4.911217
  C      -2.745531      7.018943      2.584740
  C     -10.714310     -3.540347      6.740404
  C      -9.275761     -3.532289      6.199128
  C      -9.099231     -2.477307      5.136562
  C      -9.497861     -2.724691      3.819283
  C      -9.409139     -1.731535      2.847235
  C      -8.925752     -0.471328      3.180181
  C      -8.492364     -0.215287      4.482374
  C      -7.960659      1.140043      4.818202
  O      -8.436097      2.161638      4.266168
  N      -6.915941      1.168863      5.658332
  C      -6.499106      2.198359      6.371673
  C      -8.584414     -1.218565      5.449765
  H      -3.860133     -5.052760      7.224425
  H      -3.457452     -3.365825      7.608999
  H      -4.141951     -4.424414      8.865678
  H      -6.292821     -4.559771      7.611320
  H      -5.889086     -2.865832      7.977330
  H      -6.027957     -5.436494      5.295139
  H      -6.083726     -4.888773      2.876795
  H      -5.712102     -2.535587      2.126293
  H      -3.131018     -1.048111      5.341147
  H      -5.349633     -1.296578      6.207238
  H       0.402179      8.442011      0.007768
  H      -1.038342      7.400058     -0.069109
  H      -1.218038      9.164531     -0.138316
  H      -0.171511      7.576667      2.279390
  H      -0.350759      9.346758      2.210993
  H      -2.611575     10.376959      2.138628
  H      -5.004941     10.154114      2.749060
  H      -5.961994      7.905608      3.240769
  H      -2.703871      6.094939      5.031356
  H      -2.123617      6.125945      2.510514
  H     -11.426838     -3.742693      5.933048
  H     -10.962714     -2.566168      7.177140
  H     -10.831537     -4.310066      7.512799
  H      -9.044728     -4.518803      5.775030
  H      -8.579292     -3.338740      7.025068
  H      -9.884825     -3.708456      3.553144
  H      -9.722822     -1.936511      1.824810
  H      -8.852089      0.321481      2.439033
  H      -7.210303      2.575762      7.135780
  H      -8.251913     -0.998637      6.464271
  N      -2.742467      2.428494      2.992295
  N      -2.028211      2.352310      1.955356
  H      -2.429388      2.069805      1.053063
  H      -1.025259      2.570204      1.980555
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.503282041003
  N      -2.739695      1.011128      5.687413
  Mo     -3.876764      2.542902      4.660841
  N      -5.288845      2.752806      6.314766
  C      -4.989460      3.656840      7.427621
  C      -4.046375      2.988626      8.448397
  N      -2.742416      2.714133      7.875165
  C      -2.150056      1.406860      8.029716
  C      -1.691978      0.838628      6.661648
  C      -1.817307      3.822397      7.824908
  C      -1.388916      4.148749      6.371983
  N      -2.514361      4.028218      5.477312
  H      -0.781978      1.359085      6.322630
  H      -1.456114     -0.234624      6.773511
  H      -1.277104      1.427987      8.715135
  H      -2.900392      0.721386      8.448746
  H      -0.984187      5.174718      6.331634
  H      -0.600530      3.454468      6.040879
  H      -2.305141      4.714380      8.247210
  H      -0.909052      3.613068      8.424031
  H      -5.919789      3.943618      7.947784
  H      -4.520839      4.573321      7.042802
  H      -4.507638      2.041572      8.763292
  H      -3.974754      3.645431      9.340611
  C      -4.153240     -4.190120      7.806047
  C      -5.574829     -3.759089      7.402433
  C      -5.655977     -3.427976      5.931517
  C      -5.883775     -4.427836      4.974301
  C      -5.927141     -4.117728      3.611118
  C      -5.714719     -2.807187      3.181541
  C      -5.452610     -1.799689      4.119508
  C      -5.217560     -0.400622      3.636422
  O      -5.754584      0.021183      2.612146
  N      -4.360669      0.407868      4.366403
  C      -3.393697     -0.008402      5.189052
  C      -5.452399     -2.117535      5.487956
  C      -0.613022      8.379700      0.298368
  C      -0.744361      8.426042      1.831814
  C      -2.183187      8.293994      2.271782
  C      -3.018665      9.418685      2.346499
  C      -4.367975      9.287670      2.690310
  C      -4.905083      8.029719      2.969986
  C      -4.080270      6.896617      2.927627
  C      -4.684550      5.544197      3.192634
  O      -5.658160      5.172636      2.536418
  N      -4.116354      4.736437      4.156334
  C      -3.051795      5.074573      4.911101
  C      -2.728761      7.037579      2.571315
  C     -10.689018     -3.578841      6.754149
  C      -9.260812     -3.546499      6.181105
  C      -9.108300     -2.486012      5.116126
  C      -9.523947     -2.731466      3.798757
  C      -9.455407     -1.727154      2.827332
  C      -8.977040     -0.459455      3.161483
  C      -8.525232     -0.205087      4.462706
  C      -7.994056      1.157999      4.799065
  O      -8.491207      2.171328      4.261118
  N      -6.923930      1.174228      5.630649
  C      -6.501898      2.196615      6.343441
  C      -8.596629     -1.219370      5.426892
  H      -3.840478     -5.075846      7.232666
  H      -3.432046     -3.381197      7.606369
  H      -4.108977     -4.437271      8.878264
  H      -6.279841     -4.572836      7.635576
  H      -5.866896     -2.874863      7.991009
  H      -6.048129     -5.458886      5.303567
  H      -6.130836     -4.902286      2.877899
  H      -5.753548     -2.540728      2.124066
  H      -3.120836     -1.062053      5.351496
  H      -5.334313     -1.312821      6.217258
  H       0.440393      8.478002     -0.006835
  H      -1.000038      7.427288     -0.094518
  H      -1.186644      9.196431     -0.164562
  H      -0.150512      7.607835      2.269555
  H      -0.336155      9.380846      2.199847
  H      -2.606973     10.408018      2.123600
  H      -5.008887     10.171862      2.736289
  H      -5.959857      7.911217      3.226855
  H      -2.681177      6.104627      5.030664
  H      -2.097852      6.145946      2.497439
  H     -11.420443     -3.789368      5.959394
  H     -10.945684     -2.606814      7.202016
  H     -10.784292     -4.355388      7.529931
  H      -9.021883     -4.532476      5.749507
  H      -8.548073     -3.347606      6.996636
  H      -9.907801     -3.722046      3.532265
  H      -9.782109     -1.931934      1.804153
  H      -8.919438      0.339986      2.421481
  H      -7.201964      2.591252      7.109441
  H      -8.249101     -1.003527      6.441743
  N      -2.811992      2.428017      3.088839
  N      -2.112112      2.341854      2.027561
  H      -2.535019      2.060185      1.134200
  H      -1.106839      2.551552      2.031048
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.515114374657
  N      -2.721096      0.996922      5.700086
  Mo     -3.847767      2.531747      4.661809
  N      -5.276021      2.749006      6.297365
  C      -4.984644      3.654594      7.416250
  C      -4.052314      2.992442      8.447097
  N      -2.740372      2.717048      7.888193
  C      -2.147349      1.409659      8.046217
  C      -1.679953      0.837374      6.683545
  C      -1.814958      3.826311      7.834481
  C      -1.375359      4.146974      6.384066
  N      -2.493619      4.030393      5.479677
  H      -0.766389      1.356552      6.350088
  H      -1.441953     -0.235635      6.800536
  H      -1.278391      1.431325      8.739008
  H      -2.900553      0.724404      8.462646
  H      -0.967491      5.172456      6.340713
  H      -0.583463      3.451501      6.062006
  H      -2.305562      4.721153      8.249888
  H      -0.910519      3.621480      8.443433
  H      -5.922373      3.943310      7.922929
  H      -4.513635      4.572455      7.036455
  H      -4.511632      2.043640      8.762024
  H      -3.990761      3.651466      9.339842
  C      -4.118477     -4.205629      7.828570
  C      -5.539965     -3.764436      7.437621
  C      -5.641310     -3.438720      5.966482
  C      -5.896315     -4.437894      5.013952
  C      -5.962559     -4.127359      3.650646
  C      -5.745117     -2.818450      3.215538
  C      -5.453424     -1.812493      4.147224
  C      -5.214508     -0.415400      3.650473
  O      -5.754255      0.006203      2.633516
  N      -4.342987      0.392440      4.380339
  C      -3.376107     -0.026541      5.202973
  C      -5.432166     -2.130421      5.515903
  C      -0.606497      8.385518      0.278460
  C      -0.742656      8.431667      1.811032
  C      -2.179783      8.295277      2.256269
  C      -3.020199      9.417289      2.333933
  C      -4.369155      9.279955      2.682390
  C      -4.900757      8.018957      2.962643
  C      -4.071367      6.887987      2.917554
  C      -4.675214      5.532436      3.182619
  O      -5.648378      5.158433      2.534461
  N      -4.095954      4.728445      4.151726
  C      -3.031484      5.074822      4.904700
  C      -2.721039      7.036326      2.558600
  C     -10.628365     -3.625267      6.713141
  C      -9.219191     -3.553166      6.099467
  C      -9.106629     -2.466784      5.055530
  C      -9.548677     -2.685791      3.741042
  C      -9.512470     -1.655859      2.792649
  C      -9.042869     -0.389478      3.147513
  C      -8.563611     -0.160715      4.444823
  C      -8.034710      1.201693      4.801922
  O      -8.552554      2.218614      4.303817
  N      -6.936166      1.194718      5.607514
  C      -6.502403      2.202405      6.327057
  C      -8.601943     -1.200487      5.384122
  H      -3.816971     -5.098249      7.257508
  H      -3.390817     -3.404513      7.615413
  H      -4.060124     -4.447576      8.902399
  H      -6.252051     -4.568974      7.685944
  H      -5.818698     -2.874504      8.025799
  H      -6.066849     -5.467569      5.347470
  H      -6.190658     -4.911170      2.922594
  H      -5.808366     -2.552087      2.158486
  H      -3.111006     -1.081031      5.372407
  H      -5.294348     -1.327566      6.244788
  H       0.447426      8.487429     -0.027535
  H      -0.989593      7.431706     -0.117884
  H      -1.181874      9.200361     -0.188450
  H      -0.145111      7.616534      2.251885
  H      -0.336135      9.387524      2.181167
  H      -2.612756     10.409230      2.110306
  H      -5.013056     10.162856      2.731013
  H      -5.955470      7.897506      3.221401
  H      -2.663073      6.106365      5.020042
  H      -2.083783      6.148273      2.483749
  H     -11.382004     -3.829972      5.936044
  H     -10.890733     -2.668734      7.192744
  H     -10.690936     -4.421749      7.473444
  H      -8.973630     -4.525749      5.639373
  H      -8.484869     -3.363790      6.899469
  H      -9.925626     -3.675625      3.458664
  H      -9.858369     -1.841822      1.771322
  H      -9.010443      0.428327      2.425326
  H      -7.188269      2.617338      7.095569
  H      -8.230859     -1.007799      6.396230
  N      -2.887220      2.415446      3.182082
  N      -2.213798      2.315315      2.090772
  H      -2.668509      2.035020      1.217250
  H      -1.210891      2.514050      2.066845
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.520143054574
  N      -2.686108      0.979047      5.723249
  Mo     -3.790910      2.515393      4.663549
  N      -5.269549      2.742337      6.264740
  C      -4.996818      3.643116      7.391512
  C      -4.082985      2.985581      8.440070
  N      -2.755203      2.714967      7.916016
  C      -2.164106      1.406281      8.079467
  C      -1.665885      0.831844      6.729257
  C      -1.836531      3.831628      7.866173
  C      -1.365375      4.147896      6.424226
  N      -2.462195      4.030842      5.495126
  H      -0.747151      1.352184      6.414445
  H      -1.423070     -0.238813      6.854735
  H      -1.311925      1.424340      8.791971
  H      -2.925999      0.721406      8.478981
  H      -0.954205      5.171855      6.384652
  H      -0.565957      3.452710      6.123030
  H      -2.341745      4.725341      8.264616
  H      -0.944820      3.641638      8.497195
  H      -5.944487      3.933041      7.878451
  H      -4.521829      4.563758      7.023718
  H      -4.542215      2.034905      8.747421
  H      -4.044133      3.643828      9.333887
  C      -4.094766     -4.230787      7.833174
  C      -5.513372     -3.779369      7.449678
  C      -5.621886     -3.447814      5.981433
  C      -5.904402     -4.437909      5.029149
  C      -5.989185     -4.119989      3.670574
  C      -5.758084     -2.814310      3.238551
  C      -5.430902     -1.819327      4.168594
  C      -5.177557     -0.426975      3.668831
  O      -5.707859     -0.002570      2.647098
  N      -4.301590      0.374578      4.396653
  C      -3.336514     -0.044437      5.219851
  C      -5.397825     -2.142304      5.534026
  C      -0.627076      8.392759      0.260803
  C      -0.754004      8.441721      1.792419
  C      -2.184782      8.293412      2.250119
  C      -3.033893      9.406643      2.333607
  C      -4.377165      9.257448      2.691981
  C      -4.895118      7.992976      2.973868
  C      -4.056563      6.870597      2.922909
  C      -4.648226      5.510134      3.186434
  O      -5.626502      5.129304      2.549082
  N      -4.056616      4.712426      4.150350
  C      -2.994989      5.067772      4.903290
  C      -2.711174      7.031414      2.558547
  C     -10.566587     -3.619810      6.717523
  C      -9.181408     -3.533203      6.056832
  C      -9.107344     -2.437759      5.020746
  C      -9.586226     -2.647238      3.719255
  C      -9.584936     -1.609454      2.781480
  C      -9.117468     -0.343545      3.134888
  C      -8.598022     -0.124831      4.416978
  C      -8.065165      1.236301      4.772524
  O      -8.616706      2.258971      4.326995
  N      -6.938097      1.222614      5.533966
  C      -6.501741      2.217041      6.269348
  C      -8.597803     -1.173871      5.344301
  H      -3.800963     -5.123141      7.259898
  H      -3.362968     -3.435653      7.617907
  H      -4.031977     -4.474814      8.904834
  H      -6.231632     -4.575958      7.701965
  H      -5.784164     -2.890769      8.042053
  H      -6.089169     -5.464163      5.360490
  H      -6.245762     -4.894965      2.944653
  H      -5.846621     -2.540040      2.186207
  H      -3.080910     -1.099398      5.398122
  H      -5.240876     -1.346385      6.265059
  H       0.422313      8.503727     -0.052517
  H      -1.003690      7.435834     -0.131301
  H      -1.212366      9.199744     -0.204849
  H      -0.144717      7.636219      2.232900
  H      -0.351936      9.399862      2.158908
  H      -2.637405     10.400950      2.108186
  H      -5.027022     10.133881      2.746669
  H      -5.946528      7.862427      3.236783
  H      -2.632221      6.101205      5.015759
  H      -2.064811      6.151236      2.484134
  H     -11.345559     -3.821798      5.966681
  H     -10.818887     -2.670706      7.214565
  H     -10.598805     -4.422585      7.471044
  H      -8.942807     -4.499472      5.582726
  H      -8.420464     -3.350329      6.831551
  H      -9.963069     -3.635883      3.438659
  H      -9.957897     -1.789157      1.770031
  H      -9.114351      0.480961      2.420711
  H      -7.192750      2.647159      7.025099
  H      -8.191695     -0.991343      6.343369
  N      -2.880218      2.392403      3.164643
  N      -2.245922      2.283555      2.045478
  H      -2.740888      2.021884      1.192217
  H      -1.243408      2.459455      1.993228
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.524467716333
  N      -2.654483      0.967495      5.734143
  Mo     -3.732227      2.510397      4.657676
  N      -5.265373      2.739370      6.220900
  C      -5.011965      3.638367      7.352168
  C      -4.117794      2.984973      8.417730
  N      -2.775645      2.715778      7.930593
  C      -2.188310      1.406650      8.098471
  C      -1.657137      0.830835      6.762827
  C      -1.862222      3.835541      7.891260
  C      -1.358553      4.152324      6.462197
  N      -2.433738      4.040163      5.509305
  H      -0.732089      1.350882      6.468482
  H      -1.411597     -0.237937      6.898154
  H      -1.354233      1.420170      8.831433
  H      -2.959907      0.722815      8.479505
  H      -0.943519      5.174858      6.433192
  H      -0.552046      3.458698      6.179014
  H      -2.380591      4.726970      8.276213
  H      -0.984600      3.655181      8.543659
  H      -5.968433      3.929893      7.820154
  H      -4.533526      4.562298      6.995451
  H      -4.578332      2.033205      8.718234
  H      -4.100507      3.642710      9.311945
  C      -4.099910     -4.247592      7.805709
  C      -5.516498     -3.804742      7.411707
  C      -5.614088     -3.457060      5.947300
  C      -5.894509     -4.434551      4.983401
  C      -5.976519     -4.100788      3.630390
  C      -5.738893     -2.793036      3.214601
  C      -5.406717     -1.811146      4.155614
  C      -5.136765     -0.420906      3.663476
  O      -5.648623      0.010410      2.633055
  N      -4.259789      0.368207      4.397280
  C      -3.302037     -0.053554      5.223234
  C      -5.383274     -2.148020      5.516291
  C      -0.625931      8.414680      0.268998
  C      -0.752788      8.465181      1.798686
  C      -2.180286      8.305149      2.259046
  C      -3.038288      9.409775      2.343452
  C      -4.378191      9.249051      2.703020
  C      -4.884606      7.981185      2.983128
  C      -4.036680      6.867359      2.931334
  C      -4.616947      5.502302      3.190880
  O      -5.594430      5.112114      2.555847
  N      -4.016709      4.709367      4.148857
  C      -2.963767      5.071864      4.909660
  C      -2.694240      7.039974      2.568645
  C     -10.576528     -3.564883      6.789962
  C      -9.195688     -3.509929      6.120979
  C      -9.112460     -2.440580      5.060727
  C      -9.599037     -2.673799      3.767468
  C      -9.597317     -1.656757      2.810159
  C      -9.125480     -0.386590      3.136045
  C      -8.594095     -0.145806      4.408041
  C      -8.061989      1.221523      4.738733
  O      -8.630357      2.237625      4.298784
  N      -6.911850      1.222942      5.459540
  C      -6.495592      2.222504      6.198898
  C      -8.588730     -1.176561      5.353636
  H      -3.790963     -5.130706      7.227788
  H      -3.372925     -3.445307      7.605635
  H      -4.045400     -4.501052      8.874416
  H      -6.233020     -4.605885      7.651162
  H      -5.801685     -2.926010      8.011252
  H      -6.084533     -5.462538      5.302174
  H      -6.235943     -4.865629      2.896341
  H      -5.829196     -2.505739      2.166634
  H      -3.058183     -1.109982      5.407693
  H      -5.227163     -1.363395      6.258496
  H       0.421062      8.534550     -0.045010
  H      -0.994171      7.455071     -0.122201
  H      -1.218039      9.214555     -0.198320
  H      -0.134592      7.668834      2.242214
  H      -0.356612      9.425121      2.165276
  H      -2.651002     10.406623      2.118725
  H      -5.034244     10.119446      2.759852
  H      -5.934468      7.841724      3.244196
  H      -2.607068      6.106794      5.024415
  H      -2.038728      6.167349      2.497133
  H     -11.362318     -3.774819      6.049714
  H     -10.816278     -2.602761      7.265918
  H     -10.614351     -4.348737      7.561256
  H      -8.967267     -4.489464      5.671807
  H      -8.427885     -3.322097      6.885931
  H      -9.983760     -3.664310      3.509714
  H      -9.977008     -1.855432      1.805809
  H      -9.128530      0.424263      2.406789
  H      -7.202867      2.664741      6.932136
  H      -8.173096     -0.978522      6.344703
  N      -2.870235      2.382475      3.124200
  N      -2.291035      2.261725      1.972389
  H      -2.836363      2.011487      1.148936
  H      -1.290595      2.420759      1.881745
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.527835512851
  N      -2.626815      0.954299      5.756772
  Mo     -3.684324      2.501010      4.669129
  N      -5.255962      2.737088      6.201314
  C      -5.009812      3.633797      7.334411
  C      -4.128871      2.983409      8.410065
  N      -2.778068      2.716242      7.948306
  C      -2.192756      1.408865      8.121122
  C      -1.641813      0.829377      6.797338
  C      -1.869288      3.837824      7.911178
  C      -1.344700      4.150262      6.490427
  N      -2.406773      4.042058      5.523858
  H      -0.714423      1.349242      6.511491
  H      -1.391672     -0.236661      6.944377
  H      -1.369845      1.421455      8.866305
  H      -2.969875      0.726364      8.492752
  H      -0.923855      5.170578      6.467383
  H      -0.536134      3.454903      6.219511
  H      -2.396339      4.728795      8.284641
  H      -1.000428      3.666645      8.577361
  H      -5.969822      3.929830      7.792421
  H      -4.528148      4.558796      6.983910
  H      -4.589638      2.031032      8.707897
  H      -4.125404      3.641881      9.303447
  C      -4.083725     -4.253192      7.817997
  C      -5.502759     -3.808512      7.440229
  C      -5.615893     -3.453551      5.979284
  C      -5.919961     -4.423690      5.016066
  C      -6.013413     -4.084549      3.665704
  C      -5.762254     -2.779605      3.251678
  C      -5.408427     -1.804558      4.192258
  C      -5.120185     -0.420411      3.696913
  O      -5.623157      0.014373      2.662283
  N      -4.235373      0.357240      4.428207
  C      -3.280292     -0.065757      5.251617
  C      -5.375392     -2.145626      5.550571
  C      -0.639546      8.407271      0.262288
  C      -0.762205      8.466693      1.790517
  C      -2.186379      8.299609      2.256542
  C      -3.051492      9.398183      2.338451
  C      -4.388455      9.230065      2.703152
  C      -4.885229      7.960411      2.989497
  C      -4.029716      6.852803      2.940093
  C      -4.598989      5.485147      3.205555
  O      -5.578853      5.085287      2.579120
  N      -3.985995      4.699243      4.157738
  C      -2.937243      5.069105      4.919159
  C      -2.690126      7.032822      2.573772
  C     -10.508922     -3.578257      6.755945
  C      -9.147046     -3.510759      6.053484
  C      -9.092664     -2.425151      5.009291
  C      -9.615179     -2.637708      3.726825
  C      -9.645396     -1.604575      2.788538
  C      -9.170078     -0.338606      3.123474
  C      -8.601948     -0.118557      4.382828
  C      -8.072800      1.245853      4.727263
  O      -8.674085      2.265322      4.341650
  N      -6.891383      1.245300      5.393700
  C      -6.488587      2.236250      6.152591
  C      -8.563165     -1.165715      5.308645
  H      -3.779759     -5.133275      7.233827
  H      -3.358521     -3.451235      7.613955
  H      -4.018145     -4.510884      8.884342
  H      -6.217537     -4.608795      7.685228
  H      -5.782702     -2.933625      8.047648
  H      -6.117429     -5.449969      5.333605
  H      -6.289831     -4.843702      2.932824
  H      -5.859096     -2.488095      2.206033
  H      -3.048561     -1.123469      5.444381
  H      -5.200990     -1.367620      6.295276
  H       0.404920      8.532604     -0.055551
  H      -1.002126      7.443437     -0.122388
  H      -1.238332      9.199242     -0.208843
  H      -0.135971      7.679625      2.238827
  H      -0.369905      9.430155      2.151309
  H      -2.671955     10.396083      2.108393
  H      -5.049324     10.096132      2.759199
  H      -5.933228      7.815079      3.252762
  H      -2.582940      6.105134      5.030268
  H      -2.027644      6.165757      2.506805
  H     -11.313439     -3.778062      6.034027
  H     -10.738584     -2.624697      7.252455
  H     -10.526017     -4.373450      7.515234
  H      -8.926020     -4.483145      5.585612
  H      -8.359672     -3.335395      6.801051
  H     -10.003932     -3.624292      3.463156
  H     -10.052811     -1.787704      1.792731
  H      -9.201611      0.485431      2.410178
  H      -7.210893      2.689004      6.863661
  H      -8.117953     -0.985138      6.289641
  N      -2.885531      2.359003      3.104540
  N      -2.382544      2.213295      1.918584
  H      -2.990124      1.975410      1.136682
  H      -1.385619      2.347544      1.774417
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.530538268311
  N      -2.588247      0.947643      5.753602
  Mo     -3.622908      2.498544      4.653616
  N      -5.241555      2.725424      6.141783
  C      -5.018865      3.620543      7.279305
  C      -4.160534      2.972095      8.373328
  N      -2.796520      2.710871      7.948428
  C      -2.210925      1.405092      8.126520
  C      -1.626077      0.830377      6.815837
  C      -1.893882      3.836670      7.928724
  C      -1.338420      4.152077      6.521687
  N      -2.379754      4.047110      5.533052
  H      -0.695528      1.355008      6.549797
  H      -1.370530     -0.233357      6.971581
  H      -1.406314      1.415722      8.892051
  H      -2.994652      0.718828      8.477438
  H      -0.915413      5.171967      6.513007
  H      -0.524043      3.458103      6.265509
  H      -2.434676      4.724781      8.289879
  H      -1.038893      3.673064      8.615054
  H      -5.988479      3.914435      7.719077
  H      -4.534950      4.549128      6.941116
  H      -4.623504      2.017306      8.660369
  H      -4.182038      3.629201      9.267761
  C      -4.097786     -4.258865      7.783089
  C      -5.512171     -3.819220      7.383773
  C      -5.603045     -3.456277      5.923267
  C      -5.902161     -4.419355      4.951397
  C      -5.983927     -4.070943      3.602266
  C      -5.721992     -2.764797      3.198661
  C      -5.366930     -1.797806      4.148019
  C      -5.058700     -0.415470      3.660593
  O      -5.533874      0.022537      2.613935
  N      -4.182274      0.352090      4.410779
  C      -3.237768     -0.072735      5.241348
  C      -5.349421     -2.146795      5.504541
  C      -0.617700      8.457412      0.301048
  C      -0.755632      8.515046      1.827644
  C      -2.181658      8.328409      2.280550
  C      -3.062312      9.415258      2.356431
  C      -4.400505      9.228569      2.708693
  C      -4.883122      7.951484      2.987419
  C      -4.012151      6.855429      2.943837
  C      -4.564633      5.479285      3.199836
  O      -5.537906      5.070387      2.568479
  N      -3.945415      4.696310      4.149464
  C      -2.910591      5.072982      4.926540
  C      -2.671313      7.054055      2.591050
  C     -10.570700     -3.487224      6.874222
  C      -9.202957     -3.478392      6.180631
  C      -9.119033     -2.439588      5.091892
  C      -9.636134     -2.697156      3.815292
  C      -9.645433     -1.702884      2.835328
  C      -9.158959     -0.429390      3.123449
  C      -8.592453     -0.167114      4.375493
  C      -8.053656      1.204493      4.672507
  O      -8.673244      2.213299      4.287101
  N      -6.849728      1.223944      5.301934
  C      -6.473729      2.227850      6.059441
  C      -8.569091     -1.177787      5.342023
  H      -3.779015     -5.134572      7.199937
  H      -3.372800     -3.452663      7.594971
  H      -4.048567     -4.521340      8.849303
  H      -6.228635     -4.622743      7.613608
  H      -5.806842     -2.949204      7.991724
  H      -6.109334     -5.446174      5.261424
  H      -6.261146     -4.823627      2.862817
  H      -5.813869     -2.464566      2.154928
  H      -3.013449     -1.131645      5.437402
  H      -5.178177     -1.375277      6.256982
  H       0.428009      8.597181     -0.007096
  H      -0.963481      7.488833     -0.087536
  H      -1.222840      9.241045     -0.176245
  H      -0.122108      7.737600      2.282928
  H      -0.378712      9.483123      2.193083
  H      -2.693932     10.418778      2.131986
  H      -5.073041     10.086028      2.761150
  H      -5.931859      7.791524      3.239464
  H      -2.564520      6.111081      5.045301
  H      -1.995704      6.196646      2.530518
  H     -11.374781     -3.700698      6.155484
  H     -10.784056     -2.508711      7.327903
  H     -10.610202     -4.248847      7.666627
  H      -8.997853     -4.474741      5.757717
  H      -8.416504     -3.289469      6.926064
  H     -10.037964     -3.688057      3.589517
  H     -10.048891     -1.921169      1.844862
  H      -9.179804      0.366388      2.378318
  H      -7.219372      2.691624      6.737518
  H      -8.124608     -0.965450      6.316944
  N      -2.866113      2.354256      3.073773
  N      -2.431102      2.186072      1.863876
  H      -3.089336      1.962139      1.119557
  H      -1.439482      2.298634      1.672901
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.533218411214
  N      -2.545910      0.930422      5.786342
  Mo     -3.568243      2.479758      4.681968
  N      -5.207643      2.715500      6.147352
  C      -4.990505      3.611953      7.282673
  C      -4.139286      2.969395      8.384184
  N      -2.770476      2.712663      7.973538
  C      -2.183938      1.407785      8.157875
  C      -1.590386      0.823640      6.855618
  C      -1.875582      3.845451      7.947968
  C      -1.312200      4.157123      6.542937
  N      -2.347011      4.045628      5.548998
  H      -0.660316      1.347870      6.590136
  H      -1.330433     -0.237338      7.023266
  H      -1.385225      1.420679      8.928986
  H      -2.969340      0.723356      8.507178
  H      -0.889033      5.176663      6.534029
  H      -0.496084      3.463079      6.294490
  H      -2.425315      4.732035      8.299578
  H      -1.023783      3.695228      8.641108
  H      -5.962253      3.908591      7.716275
  H      -4.506052      4.540529      6.945853
  H      -4.600315      2.014047      8.671275
  H      -4.171289      3.629382      9.276131
  C      -4.091051     -4.253692      7.813475
  C      -5.506221     -3.809236      7.424666
  C      -5.607088     -3.447804      5.964919
  C      -5.932723     -4.408075      4.998524
  C      -6.022424     -4.061501      3.649998
  C      -5.739922     -2.761331      3.241333
  C      -5.359280     -1.797326      4.185212
  C      -5.026106     -0.422303      3.691873
  O      -5.484076      0.016353      2.636269
  N      -4.148341      0.336427      4.446335
  C      -3.204998     -0.089208      5.281803
  C      -5.336515     -2.143180      5.541443
  C      -0.652861      8.436374      0.290422
  C      -0.793296      8.516421      1.815404
  C      -2.216974      8.313917      2.268898
  C      -3.114086      9.388513      2.329564
  C      -4.449522      9.186259      2.683451
  C      -4.913229      7.905407      2.978011
  C      -4.025940      6.821784      2.948680
  C      -4.558444      5.440536      3.219452
  O      -5.533100      5.013832      2.599848
  N      -3.919971      4.671306      4.166470
  C      -2.887893      5.063857      4.933373
  C      -2.687524      7.035785      2.595269
  C     -10.523232     -3.518548      6.789039
  C      -9.171195     -3.487212      6.065320
  C      -9.112593     -2.410794      5.011546
  C      -9.658995     -2.623969      3.737930
  C      -9.694056     -1.595439      2.793698
  C      -9.205050     -0.331294      3.116162
  C      -8.609634     -0.112855      4.364216
  C      -8.073301      1.250056      4.699872
  O      -8.722388      2.271367      4.381753
  N      -6.827517      1.251991      5.265499
  C      -6.446564      2.240429      6.043324
  C      -8.558528     -1.158090      5.293941
  H      -3.780283     -5.131209      7.229468
  H      -3.364379     -3.451097      7.618433
  H      -4.034796     -4.514381      8.879150
  H      -6.223624     -4.609488      7.661820
  H      -5.793268     -2.938147      8.034336
  H      -6.154081     -5.430547      5.312448
  H      -6.320920     -4.811227      2.915202
  H      -5.836816     -2.462277      2.198361
  H      -2.988804     -1.148454      5.485087
  H      -5.145356     -1.373759      6.291208
  H       0.390840      8.588505     -0.018007
  H      -0.982427      7.455903     -0.083219
  H      -1.270479      9.202557     -0.200327
  H      -0.147049      7.756627      2.284502
  H      -0.431345      9.495740      2.166595
  H      -2.760737     10.394650      2.092600
  H      -5.134478     10.034265      2.724931
  H      -5.959802      7.732724      3.230209
  H      -2.549263      6.105692      5.040898
  H      -1.998484      6.187867      2.547718
  H     -11.342910     -3.706412      6.081112
  H     -10.727713     -2.555586      7.281773
  H     -10.543881     -4.307376      7.555457
  H      -8.973297     -4.469070      5.604191
  H      -8.368857     -3.324831      6.800291
  H     -10.063495     -3.607095      3.486464
  H     -10.119826     -1.779464      1.805314
  H      -9.248665      0.491245      2.400488
  H      -7.200795      2.719159      6.703012
  H      -8.088865     -0.981164      6.265291
  N      -2.855297      2.322631      3.071985
  N      -2.489252      2.132265      1.835406
  H      -3.210882      1.991357      1.113089
  H      -1.490362      2.147872      1.608176
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.535003986955
  N      -2.506847      0.911474      5.825384
  Mo     -3.494506      2.464159      4.711772
  N      -5.173282      2.703346      6.126960
  C      -4.981470      3.605123      7.262002
  C      -4.155125      2.966168      8.386130
  N      -2.775012      2.711761      8.007846
  C      -2.194393      1.405255      8.205106
  C      -1.574543      0.810736      6.917925
  C      -1.886359      3.850628      7.993192
  C      -1.298845      4.166418      6.597492
  N      -2.316089      4.048619      5.583870
  H      -0.638863      1.334095      6.665817
  H      -1.314527     -0.247900      7.101039
  H      -1.411159      1.416946      8.994415
  H      -2.989907      0.724067      8.541126
  H      -0.876449      5.186567      6.598938
  H      -0.476575      3.473801      6.362925
  H      -2.450124      4.733713      8.332639
  H      -1.044901      3.710795      8.702941
  H      -5.963563      3.903416      7.675919
  H      -4.490452      4.533824      6.933490
  H      -4.621742      2.010851      8.665634
  H      -4.209885      3.629040      9.276567
  C      -4.108471     -4.277479      7.747848
  C      -5.522076     -3.822473      7.365871
  C      -5.622150     -3.443707      5.911566
  C      -5.966074     -4.388344      4.938093
  C      -6.046559     -4.026738      3.593178
  C      -5.734627     -2.728585      3.196292
  C      -5.339100     -1.779879      4.148338
  C      -4.969079     -0.408111      3.669606
  O      -5.392419      0.043218      2.604196
  N      -4.099642      0.331791      4.452335
  C      -3.170582     -0.103413      5.308644
  C      -5.328737     -2.139341      5.500115
  C      -0.689975      8.449068      0.271920
  C      -0.827933      8.542782      1.796644
  C      -2.247116      8.314184      2.255380
  C      -3.167751      9.370942      2.307388
  C      -4.500120      9.143205      2.663121
  C      -4.937040      7.853934      2.967386
  C      -4.025912      6.788426      2.948218
  C      -4.529844      5.397869      3.228249
  O      -5.496513      4.949842      2.611719
  N      -3.880051      4.645864      4.181499
  C      -2.865578      5.059531      4.951566
  C      -2.690365      7.027909      2.593628
  C     -10.517843     -3.440310      6.837378
  C      -9.180666     -3.436472      6.104466
  C      -9.115360     -2.386926      5.039286
  C      -9.677063     -2.619066      3.783709
  C      -9.702922     -1.614197      2.830414
  C      -9.188840     -0.354774      3.126589
  C      -8.581533     -0.118004      4.356642
  C      -8.025268      1.238104      4.671309
  O      -8.663796      2.242924      4.364456
  N      -6.769887      1.249610      5.198424
  C      -6.414561      2.241232      5.982691
  C      -8.539073     -1.138922      5.294426
  H      -3.802203     -5.149286      7.153088
  H      -3.379210     -3.475585      7.561198
  H      -4.051764     -4.551321      8.809715
  H      -6.239805     -4.623708      7.594743
  H      -5.805364     -2.957825      7.986229
  H      -6.205596     -5.410328      5.242716
  H      -6.357611     -4.763802      2.852380
  H      -5.819496     -2.418076      2.156958
  H      -2.966331     -1.164400      5.515877
  H      -5.123513     -1.381509      6.256798
  H       0.350302      8.620491     -0.041346
  H      -0.999554      7.456963     -0.089705
  H      -1.325989      9.196749     -0.225309
  H      -0.163540      7.801952      2.272230
  H      -0.485908      9.533851      2.136331
  H      -2.835791     10.383151      2.061329
  H      -5.203486      9.977577      2.697963
  H      -5.980728      7.660311      3.219716
  H      -2.540454      6.106552      5.052719
  H      -1.982932      6.193905      2.553224
  H     -11.348645     -3.634835      6.147677
  H     -10.695421     -2.470622      7.310647
  H     -10.541712     -4.208786      7.612766
  H      -9.007502     -4.425470      5.662163
  H      -8.368175     -3.266450      6.822250
  H     -10.099831     -3.598795      3.553241
  H     -10.139614     -1.812696      1.855611
  H      -9.227120      0.449570      2.404799
  H      -7.194430      2.737557      6.599638
  H      -8.056200     -0.948544      6.248822
  N      -2.783284      2.305002      3.107184
  N      -2.484033      2.092303      1.867433
  H      -3.230516      2.024709      1.175327
  H      -1.500295      2.004473      1.622078
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.535661957987
  N      -2.515379      0.918728      5.898209
  Mo     -3.473110      2.473924      4.787437
  N      -5.166477      2.726523      6.166916
  C      -4.991549      3.628678      7.303896
  C      -4.180382      2.988004      8.438099
  N      -2.796619      2.737156      8.073253
  C      -2.219353      1.428539      8.279448
  C      -1.595010      0.820839      7.000745
  C      -1.916734      3.884969      8.061109
  C      -1.322195      4.208466      6.668777
  N      -2.329156      4.079627      5.645706
  H      -0.658520      1.343586      6.749591
  H      -1.335455     -0.235326      7.193537
  H      -1.441450      1.440893      9.073000
  H      -3.018739      0.751823      8.614523
  H      -0.904261      5.230381      6.674921
  H      -0.495442      3.518106      6.441274
  H      -2.491882      4.762206      8.394702
  H      -1.079492      3.755694      8.776961
  H      -5.978233      3.925973      7.706350
  H      -4.495657      4.558336      6.983704
  H      -4.650421      2.032129      8.709827
  H      -4.247242      3.649807      9.328022
  C      -4.029475     -4.340298      7.652726
  C      -5.458438     -3.883114      7.323563
  C      -5.602276     -3.459167      5.881297
  C      -5.978162     -4.372591      4.886340
  C      -6.098066     -3.970356      3.550838
  C      -5.788681     -2.664472      3.183429
  C      -5.357856     -1.746830      4.154943
  C      -4.976641     -0.369402      3.702232
  O      -5.385636      0.095489      2.638111
  N      -4.109229      0.356878      4.502352
  C      -3.188699     -0.088794      5.372443
  C      -5.316355     -2.144773      5.500089
  C      -0.695801      8.296994      0.216751
  C      -0.840325      8.451500      1.737494
  C      -2.260405      8.242546      2.197477
  C      -3.178661      9.299500      2.205817
  C      -4.511739      9.085418      2.560488
  C      -4.951619      7.809880      2.907667
  C      -4.042454      6.745804      2.933803
  C      -4.545505      5.365761      3.255999
  O      -5.504235      4.894436      2.644482
  N      -3.889665      4.639041      4.225498
  C      -2.890246      5.078981      4.993470
  C      -2.706373      6.971500      2.579720
  C     -10.362595     -3.505570      6.827521
  C      -9.063437     -3.455830      5.990293
  C      -9.078093     -2.344860      4.965083
  C      -9.720448     -2.510931      3.723593
  C      -9.819406     -1.449725      2.815579
  C      -9.299334     -0.199259      3.144951
  C      -8.612291     -0.028287      4.359354
  C      -8.052350      1.316645      4.714242
  O      -8.740578      2.341085      4.520870
  N      -6.767352      1.309336      5.182224
  C      -6.412397      2.283545      5.990765
  C      -8.495316     -1.105584      5.250061
  H      -3.735000     -5.190787      7.021011
  H      -3.309766     -3.528579      7.473315
  H      -3.942404     -4.647746      8.705476
  H      -6.161817     -4.698711      7.545060
  H      -5.731300     -3.040979      7.980602
  H      -6.213269     -5.401549      5.166501
  H      -6.436785     -4.682331      2.793971
  H      -5.904896     -2.322018      2.150981
  H      -2.994500     -1.151534      5.581106
  H      -5.086109     -1.410033      6.275472
  H       0.345083      8.453779     -0.097530
  H      -1.005683      7.293155     -0.106239
  H      -1.326906      9.025137     -0.312385
  H      -0.181379      7.729156      2.244343
  H      -0.498523      9.453874      2.039138
  H      -2.844958     10.300775      1.925238
  H      -5.213771      9.919709      2.560386
  H      -5.995841      7.625104      3.158719
  H      -2.578694      6.131092      5.080779
  H      -2.001931      6.136837      2.572888
  H     -11.245776     -3.666475      6.179837
  H     -10.521045     -2.558351      7.367657
  H     -10.321985     -4.320733      7.572984
  H      -8.907776     -4.423698      5.483589
  H      -8.201371     -3.318741      6.669285
  H     -10.149674     -3.483309      3.468654
  H     -10.321200     -1.596551      1.851843
  H      -9.399068      0.650155      2.461451
  H      -7.198081      2.785609      6.588139
  H      -7.946714     -0.966608      6.191626
  N      -2.731075      2.309817      3.193633
  N      -2.468249      2.078353      1.963634
  H      -3.199540      2.019097      1.296819
  H      -1.512000      1.923207      1.718654
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.538443897884
  N      -2.480455      0.909205      5.882968
  Mo     -3.447001      2.465365      4.794939
  N      -5.115694      2.720326      6.185541
  C      -4.926251      3.622700      7.319258
  C      -4.094249      2.983896      8.433717
  N      -2.720168      2.734675      8.045572
  C      -2.139876      1.428233      8.248562
  C      -1.544221      0.812252      6.965689
  C      -1.841015      3.882227      8.016900
  C      -1.273498      4.209385      6.617491
  N      -2.296890      4.079696      5.618339
  H      -0.614265      1.332777      6.693709
  H      -1.285355     -0.243884      7.159518
  H      -1.348649      1.443727      9.024073
  H      -2.931657      0.755318      8.602962
  H      -0.855878      5.231458      6.618384
  H      -0.453808      3.518306      6.374274
  H      -2.409304      4.757844      8.361196
  H      -0.993636      3.752656      8.715575
  H      -5.903332      3.915550      7.737177
  H      -4.439715      4.553846      6.992547
  H      -4.556692      2.026725      8.712646
  H      -4.146324      3.644099      9.322364
  C      -4.139587     -4.273965      7.770256
  C      -5.556541     -3.871218      7.345554
  C      -5.623130     -3.465127      5.896477
  C      -5.923675     -4.391381      4.899469
  C      -5.987194     -3.998600      3.561997
  C      -5.695420     -2.689373      3.195776
  C      -5.331023     -1.760287      4.169664
  C      -4.954892     -0.382429      3.716781
  O      -5.336054      0.067409      2.637621
  N      -4.092572      0.349933      4.518326
  C      -3.168753     -0.095798      5.375868
  C      -5.344539     -2.149841      5.515089
  C      -0.723943      8.317926      0.255618
  C      -0.889547      8.469300      1.774352
  C      -2.311970      8.245303      2.219498
  C      -3.241416      9.292681      2.223584
  C      -4.574625      9.064853      2.570644
  C      -5.003096      7.785156      2.916194
  C      -4.083098      6.730248      2.944689
  C      -4.570746      5.345427      3.271553
  O      -5.536690      4.868447      2.676825
  N      -3.889322      4.623690      4.230670
  C      -2.876833      5.073731      4.981712
  C      -2.747878      6.969708      2.595495
  C     -10.467591     -3.497493      6.727275
  C      -9.134480     -3.452974      5.973094
  C      -9.085210     -2.338967      4.955131
  C      -9.665774     -2.500281      3.690779
  C      -9.722533     -1.432115      2.786987
  C      -9.220299     -0.179806      3.143230
  C      -8.586256     -0.014686      4.379373
  C      -8.037888      1.332908      4.756088
  O      -8.744020      2.360670      4.594612
  N      -6.738908      1.324500      5.202052
  C      -6.369014      2.293187      6.011508
  C      -8.511545     -1.099813      5.266037
  H      -3.777185     -5.120482      7.170934
  H      -3.439607     -3.439029      7.624277
  H      -4.108865     -4.567733      8.828439
  H      -6.244245     -4.707287      7.533862
  H      -5.896750     -3.032639      7.971514
  H      -6.149777     -5.421971      5.179269
  H      -6.270664     -4.719988      2.802718
  H      -5.765861     -2.354738      2.162360
  H      -2.973723     -1.158520      5.581946
  H      -5.174552     -1.407382      6.289179
  H       0.319136      8.486058     -0.046267
  H      -1.018518      7.311083     -0.072236
  H      -1.356261      9.039406     -0.279729
  H      -0.228992      7.753704      2.286875
  H      -0.562591      9.475155      2.080459
  H      -2.916158     10.297742      1.947194
  H      -5.285163      9.892368      2.568193
  H      -6.046485      7.589880      3.164314
  H      -2.569010      6.127288      5.061689
  H      -2.034332      6.142584      2.592895
  H     -11.302836     -3.653892      6.036300
  H     -10.648001     -2.548185      7.256944
  H     -10.477038     -4.315535      7.466392
  H      -8.960413     -4.422793      5.475396
  H      -8.318935     -3.321482      6.692507
  H     -10.085119     -3.472737      3.414945
  H     -10.178794     -1.575320      1.805795
  H      -9.288542      0.674495      2.462490
  H      -7.142707      2.805897      6.611096
  H      -8.009323     -0.964615      6.225186
  N      -2.774173      2.287799      3.168202
  N      -2.579217      2.039156      1.906770
  H      -3.374905      1.994085      1.271804
  H      -1.631300      1.829998      1.593220
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.539271035662
  N      -2.417256      0.876567      5.882244
  Mo     -3.371031      2.425527      4.781107
  N      -5.072480      2.679275      6.132925
  C      -4.909178      3.587337      7.267218
  C      -4.084919      2.958211      8.394959
  N      -2.699039      2.717839      8.027215
  C      -2.111371      1.417950      8.251346
  C      -1.494520      0.790532      6.980570
  C      -1.829540      3.873504      8.010409
  C      -1.244971      4.206976      6.616424
  N      -2.254691      4.063690      5.603656
  H      -0.562089      1.313742      6.716721
  H      -1.233701     -0.263706      7.187570
  H      -1.329544      1.446300      9.038466
  H      -2.905140      0.745022      8.603167
  H      -0.837663      5.232695      6.624190
  H      -0.413677      3.523092      6.384347
  H      -2.413896      4.743614      8.347433
  H      -0.989657      3.752955      8.723343
  H      -5.897437      3.871310      7.669739
  H      -4.426464      4.521999      6.945396
  H      -4.543992      1.997827      8.667394
  H      -4.156084      3.619465      9.284145
  C      -4.125963     -4.284424      7.788382
  C      -5.531793     -3.819389      7.379771
  C      -5.602646     -3.445674      5.922025
  C      -5.990139     -4.378506      4.942919
  C      -6.061393     -4.012703      3.597777
  C      -5.697560     -2.725623      3.204692
  C      -5.258224     -1.791102      4.161129
  C      -4.841508     -0.431357      3.685254
  O      -5.215847      0.017075      2.603303
  N      -4.003597      0.308821      4.501429
  C      -3.098313     -0.130834      5.372785
  C      -5.253596     -2.152650      5.514185
  C      -0.732510      8.450823      0.341811
  C      -0.944456      8.579300      1.855813
  C      -2.368091      8.286653      2.261007
  C      -3.344221      9.295125      2.254473
  C      -4.676020      9.006205      2.567008
  C      -5.056277      7.703148      2.888950
  C      -4.090693      6.685889      2.927169
  C      -4.530833      5.278196      3.231486
  O      -5.483615      4.780185      2.632767
  N      -3.843223      4.571498      4.196877
  C      -2.844628      5.043835      4.960211
  C      -2.756685      6.986465      2.611169
  C     -10.532773     -3.376121      6.784655
  C      -9.215047     -3.401752      5.995216
  C      -9.149279     -2.312317      4.954344
  C      -9.752082     -2.485539      3.698631
  C      -9.773842     -1.446374      2.769432
  C      -9.217069     -0.209201      3.091049
  C      -8.574310     -0.027432      4.321651
  C      -7.991960      1.314637      4.667040
  O      -8.647453      2.337036      4.455715
  N      -6.703839      1.300792      5.123420
  C      -6.329724      2.272843      5.927495
  C      -8.533368     -1.085065      5.233817
  H      -3.817371     -5.162978      7.200886
  H      -3.383582     -3.486752      7.612051
  H      -4.092196     -4.553528      8.853763
  H      -6.266176     -4.616072      7.595227
  H      -5.817930     -2.949025      7.994338
  H      -6.276092     -5.391512      5.244100
  H      -6.414081     -4.737406      2.852041
  H      -5.774278     -2.411341      2.164126
  H      -2.902495     -1.192135      5.587632
  H      -5.021191     -1.400565      6.275644
  H       0.310889      8.670142      0.069252
  H      -0.971541      7.432535     -0.002855
  H      -1.385802      9.148950     -0.202493
  H      -0.262477      7.887589      2.377949
  H      -0.672274      9.597608      2.178903
  H      -3.056214     10.318368      1.997660
  H      -5.422739      9.803961      2.556951
  H      -6.097233      7.460187      3.111470
  H      -2.555504      6.102655      5.041370
  H      -2.005727      6.188703      2.615247
  H     -11.397205     -3.510781      6.113492
  H     -10.660167     -2.412702      7.305489
  H     -10.555366     -4.177006      7.538145
  H      -9.093170     -4.384631      5.507326
  H      -8.368582     -3.291292      6.695456
  H     -10.207511     -3.447600      3.448281
  H     -10.241707     -1.600904      1.794216
  H      -9.257264      0.622355      2.390066
  H      -7.110851      2.808262      6.504295
  H      -8.018244     -0.939920      6.186981
  N      -2.696451      2.240601      3.151768
  N      -2.537402      1.978215      1.882549
  H      -3.372518      1.893926      1.281600
  H      -1.603532      1.707583      1.540445
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.541397296439
  N      -2.390241      0.868220      5.909156
  Mo     -3.332064      2.424504      4.822008
  N      -5.037061      2.672964      6.156246
  C      -4.880287      3.575061      7.297456
  C      -4.055302      2.941607      8.421473
  N      -2.668910      2.709166      8.051251
  C      -2.078367      1.410559      8.278087
  C      -1.466387      0.779979      7.006802
  C      -1.805334      3.870522      8.041433
  C      -1.224838      4.219186      6.648781
  N      -2.234222      4.073923      5.634616
  H      -0.534098      1.303941      6.739760
  H      -1.205770     -0.273674      7.214932
  H      -1.293801      1.442533      9.063111
  H      -2.870738      0.737359      8.634953
  H      -0.822507      5.246929      6.665164
  H      -0.390265      3.540606      6.411486
  H      -2.394978      4.734473      8.385651
  H      -0.963753      3.750298      8.752673
  H      -5.871130      3.849172      7.700858
  H      -4.402308      4.515893      6.984074
  H      -4.512004      1.977566      8.686337
  H      -4.128869      3.596835      9.315631
  C      -4.193749     -4.267509      7.791864
  C      -5.595155     -3.834217      7.339817
  C      -5.627639     -3.449068      5.884531
  C      -5.978836     -4.375458      4.892312
  C      -6.009607     -3.999809      3.550045
  C      -5.640650     -2.709149      3.174341
  C      -5.237266     -1.780519      4.144933
  C      -4.808294     -0.418000      3.687104
  O      -5.156784      0.036488      2.598400
  N      -3.980412      0.315351      4.522167
  C      -3.079162     -0.133721      5.394640
  C      -5.274755     -2.152131      5.493427
  C      -0.809364      8.418216      0.273576
  C      -0.992997      8.569447      1.789764
  C      -2.407297      8.270800      2.226687
  C      -3.391591      9.270846      2.223068
  C      -4.716755      8.974417      2.559728
  C      -5.081722      7.672045      2.902970
  C      -4.107106      6.663830      2.941543
  C      -4.532699      5.256207      3.265695
  O      -5.485555      4.744366      2.679040
  N      -3.830403      4.561155      4.229952
  C      -2.837661      5.047673      4.991503
  C      -2.780208      6.971945      2.601426
  C     -10.545799     -3.347516      6.744356
  C      -9.222472     -3.373259      5.977155
  C      -9.139940     -2.283851      4.943820
  C      -9.731657     -2.449833      3.686455
  C      -9.744539     -1.405920      2.765981
  C      -9.190037     -0.170928      3.098615
  C      -8.556243      0.001569      4.331059
  C      -7.979308      1.340352      4.693229
  O      -8.668120      2.362196      4.546461
  N      -6.672749      1.323004      5.112474
  C      -6.296420      2.281613      5.931162
  C      -8.523480     -1.060734      5.233603
  H      -3.844430     -5.132107      7.208652
  H      -3.468415     -3.451084      7.646340
  H      -4.188008     -4.546172      8.854631
  H      -6.311795     -4.650441      7.525186
  H      -5.923150     -2.977428      7.950135
  H      -6.265025     -5.391652      5.180056
  H      -6.330493     -4.720065      2.793429
  H      -5.680017     -2.388134      2.136517
  H      -2.886288     -1.196625      5.604805
  H      -5.070366     -1.405172      6.263551
  H       0.227145      8.641188     -0.022792
  H      -1.046812      7.392800     -0.048057
  H      -1.478013      9.102298     -0.270828
  H      -0.296326      7.891602      2.311377
  H      -0.724060      9.595296      2.089916
  H      -3.115984     10.293162      1.947512
  H      -5.470566      9.765348      2.550190
  H      -6.117337      7.422407      3.142821
  H      -2.561732      6.109996      5.072606
  H      -2.024389      6.180134      2.600252
  H     -11.398703     -3.481763      6.064982
  H     -10.674723     -2.386037      7.258937
  H     -10.582068     -4.146082      7.494389
  H      -9.099283     -4.353624      5.491763
  H      -8.388031     -3.263578      6.685163
  H     -10.187790     -3.408895      3.428565
  H     -10.204187     -1.554241      1.789277
  H      -9.224286      0.664289      2.404940
  H      -7.077249      2.818210      6.503883
  H      -8.017527     -0.921394      6.188725
  N      -2.647088      2.240923      3.200742
  N      -2.525041      1.973643      1.938495
  H      -3.364151      1.801717      1.394244
  H      -1.619050      1.643636      1.602966
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.542713698763
  N      -2.394650      0.864909      5.941937
  Mo     -3.328718      2.434580      4.883262
  N      -5.007390      2.689920      6.221032
  C      -4.838034      3.587516      7.365630
  C      -3.994309      2.947722      8.469349
  N      -2.619017      2.715284      8.068030
  C      -2.028244      1.415319      8.297966
  C      -1.451390      0.770119      7.020046
  C      -1.754183      3.877816      8.049292
  C      -1.199731      4.236178      6.648675
  N      -2.225299      4.091830      5.652587
  H      -0.522642      1.287125      6.729352
  H      -1.196034     -0.283849      7.228699
  H      -1.226712      1.452409      9.063467
  H      -2.814275      0.748896      8.680143
  H      -0.797540      5.264267      6.663241
  H      -0.371068      3.556912      6.394585
  H      -2.335917      4.740002      8.409047
  H      -0.901674      3.750895      8.743347
  H      -5.822062      3.852589      7.785637
  H      -4.369398      4.533096      7.051459
  H      -4.446958      1.982316      8.736421
  H      -4.049156      3.597398      9.366882
  C      -4.250701     -4.238744      7.830639
  C      -5.655271     -3.864693      7.338019
  C      -5.661897     -3.459952      5.885462
  C      -5.955795     -4.378116      4.876124
  C      -5.956325     -3.984908      3.536333
  C      -5.613612     -2.683793      3.182196
  C      -5.266536     -1.762506      4.170981
  C      -4.848762     -0.391267      3.735602
  O      -5.169902      0.060900      2.637505
  N      -4.017325      0.336959      4.577515
  C      -3.108776     -0.127391      5.437655
  C      -5.334476     -2.152871      5.515158
  C      -0.880539      8.320512      0.215510
  C      -1.044564      8.503980      1.731796
  C      -2.453177      8.222038      2.192589
  C      -3.430638      9.224643      2.182171
  C      -4.751623      8.940851      2.539036
  C      -5.118572      7.648952      2.910548
  C      -4.149702      6.639138      2.957791
  C      -4.574910      5.241726      3.316502
  O      -5.535084      4.719966      2.751962
  N      -3.849409      4.558898      4.274065
  C      -2.847539      5.058804      5.014576
  C      -2.828120      6.934511      2.596349
  C     -10.488201     -3.393204      6.632429
  C      -9.160065     -3.371255      5.862060
  C      -9.091465     -2.238003      4.865914
  C      -9.676805     -2.360095      3.598920
  C      -9.698831     -1.277181      2.712731
  C      -9.155224     -0.048537      3.089130
  C      -8.529221      0.080030      4.333089
  C      -7.963729      1.409481      4.745860
  O      -8.646386      2.432815      4.629522
  N      -6.657627      1.374473      5.158433
  C      -6.271635      2.317922      5.989052
  C      -8.491880     -1.019162      5.201700
  H      -3.844001     -5.077008      7.248216
  H      -3.562211     -3.389507      7.719116
  H      -4.264774     -4.533630      8.890150
  H      -6.333017     -4.715146      7.490189
  H      -6.042786     -3.033843      7.947246
  H      -6.217811     -5.402593      5.146869
  H      -6.227385     -4.700163      2.766279
  H      -5.621135     -2.349797      2.145588
  H      -2.923289     -1.193212      5.643422
  H      -5.170657     -1.413202      6.296370
  H       0.152194      8.529824     -0.098390
  H      -1.128171      7.291980     -0.080651
  H      -1.549456      8.996714     -0.335506
  H      -0.348468      7.833712      2.259048
  H      -0.768177      9.533565      2.006398
  H      -3.153587     10.238796      1.884357
  H      -5.500985      9.733523      2.522896
  H      -6.150668      7.408440      3.167319
  H      -2.580019      6.123811      5.086049
  H      -2.079102      6.140258      2.599468
  H     -11.338025     -3.510976      5.947004
  H     -10.634689     -2.451179      7.181360
  H     -10.512556     -4.224858      7.356562
  H      -9.020581     -4.332587      5.340927
  H      -8.330594     -3.278527      6.575955
  H     -10.121986     -3.315300      3.306308
  H     -10.154575     -1.391052      1.727720
  H      -9.194918      0.815910      2.421699
  H      -7.044666      2.858063      6.564777
  H      -7.989513     -0.914528      6.166178
  N      -2.664371      2.225855      3.253280
  N      -2.608701      1.935221      1.990293
  H      -3.473331      1.657012      1.542283
  H      -1.744170      1.515930      1.654421
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.544208208226
  N      -2.359076      0.855085      5.949464
  Mo     -3.284185      2.433470      4.899708
  N      -4.977122      2.672338      6.214844
  C      -4.822573      3.565619      7.368043
  C      -3.970699      2.929361      8.467032
  N      -2.591923      2.710243      8.060397
  C      -1.990787      1.416123      8.303193
  C      -1.413361      0.763541      7.027594
  C      -1.735299      3.880431      8.055066
  C      -1.179306      4.255613      6.658034
  N      -2.201197      4.107403      5.657678
  H      -0.485082      1.281502      6.733515
  H      -1.156265     -0.288943      7.240522
  H      -1.187710      1.467101      9.067651
  H      -2.772507      0.748435      8.694008
  H      -0.786337      5.287023      6.682338
  H      -0.343128      3.585340      6.401212
  H      -2.325297      4.734732      8.422277
  H      -0.883217      3.752465      8.750753
  H      -5.812150      3.811589      7.787772
  H      -4.367837      4.521178      7.061425
  H      -4.413717      1.957723      8.727479
  H      -4.030034      3.572521      9.370227
  C      -4.270679     -4.229234      7.837667
  C      -5.669472     -3.849050      7.329115
  C      -5.659574     -3.446740      5.873819
  C      -5.967252     -4.361802      4.859856
  C      -5.951503     -3.972875      3.516638
  C      -5.582418     -2.678364      3.164069
  C      -5.227812     -1.758914      4.158491
  C      -4.792726     -0.393179      3.725610
  O      -5.093700      0.059702      2.621107
  N      -3.979378      0.336535      4.583708
  C      -3.077790     -0.133909      5.444132
  C      -5.305800     -2.145331      5.505146
  C      -0.912747      8.335659      0.225817
  C      -1.086625      8.526334      1.739988
  C      -2.491690      8.225104      2.196706
  C      -3.484115      9.212083      2.179039
  C      -4.801241      8.909599      2.532043
  C      -5.149235      7.614192      2.906815
  C      -4.165188      6.619868      2.961120
  C      -4.570941      5.218368      3.323391
  O      -5.525831      4.682347      2.764720
  N      -3.832079      4.547041      4.277847
  C      -2.836973      5.063703      5.020127
  C      -2.848008      6.934056      2.603409
  C     -10.545463     -3.319640      6.629669
  C      -9.211106     -3.342310      5.872312
  C      -9.106157     -2.227602      4.862099
  C      -9.688350     -2.353787      3.592697
  C      -9.685922     -1.281787      2.694231
  C      -9.122374     -0.059305      3.060344
  C      -8.497280      0.072122      4.307256
  C      -7.924716      1.402169      4.713661
  O      -8.640973      2.422628      4.650835
  N      -6.612985      1.369023      5.116146
  C      -6.237213      2.302880      5.961021
  C      -8.482305     -1.017635      5.188038
  H      -3.861108     -5.070585      7.259655
  H      -3.575672     -3.382977      7.734229
  H      -4.298425     -4.522300      8.898378
  H      -6.354879     -4.697150      7.473056
  H      -6.061209     -3.015289      7.934441
  H      -6.251144     -5.381325      5.129353
  H      -6.231691     -4.686902      2.742471
  H      -5.574631     -2.348092      2.122867
  H      -2.894031     -1.200084      5.651074
  H      -5.128538     -1.406085      6.288679
  H       0.117502      8.558983     -0.085043
  H      -1.142524      7.301467     -0.064888
  H      -1.589333      8.997395     -0.332466
  H      -0.382909      7.870815      2.274341
  H      -0.828842      9.562031      2.009160
  H      -3.221744     10.228810      1.878451
  H      -5.562544      9.690299      2.509819
  H      -6.178054      7.358468      3.160426
  H      -2.587493      6.133018      5.093734
  H      -2.087143      6.151195      2.610645
  H     -11.392957     -3.428303      5.938463
  H     -10.671434     -2.366826      7.162574
  H     -10.598490     -4.137345      7.365294
  H      -9.093671     -4.313029      5.365511
  H      -8.384550     -3.259147      6.590808
  H     -10.153811     -3.302208      3.309249
  H     -10.140995     -1.397817      1.707459
  H      -9.146084      0.797941      2.382569
  H      -7.014553      2.835766      6.536021
  H      -7.987267     -0.910037      6.156845
  N      -2.628755      2.207927      3.273742
  N      -2.631239      1.895846      2.009053
  H      -3.515247      1.512095      1.667617
  H      -1.795006      1.421280      1.675701
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.545523953720
  N      -2.290013      0.813613      5.959818
  Mo     -3.215410      2.401854      4.917191
  N      -4.918077      2.630226      6.225553
  C      -4.760012      3.516540      7.383989
  C      -3.893934      2.881827      8.471511
  N      -2.516134      2.673903      8.049520
  C      -1.903195      1.386254      8.304644
  C      -1.334939      0.723683      7.030128
  C      -1.667471      3.851307      8.051711
  C      -1.118881      4.241888      6.656073
  N      -2.142579      4.089803      5.658317
  H      -0.407949      1.237910      6.726346
  H      -1.078576     -0.328813      7.246728
  H      -1.094284      1.453063      9.061159
  H      -2.676871      0.719029      8.710685
  H      -0.736201      5.276508      6.686682
  H      -0.276710      3.582378      6.391437
  H      -2.262097      4.698164      8.429301
  H      -0.811984      3.722251      8.743186
  H      -5.749394      3.750655      7.811725
  H      -4.317454      4.477999      7.077902
  H      -4.326903      1.905708      8.730476
  H      -3.948240      3.519332      9.379173
  C      -4.371213     -4.132899      7.954918
  C      -5.753055     -3.759271      7.399749
  C      -5.700413     -3.403306      5.935606
  C      -6.013375     -4.341160      4.941424
  C      -5.953981     -3.995636      3.590331
  C      -5.539805     -2.720867      3.211184
  C      -5.183538     -1.779220      4.188545
  C      -4.710102     -0.432866      3.736956
  O      -4.986855      0.012155      2.620301
  N      -3.913748      0.300236      4.603906
  C      -3.013858     -0.173146      5.460628
  C      -5.300860     -2.122333      5.540284
  C      -1.056634      8.407676      0.172525
  C      -1.188047      8.586314      1.691138
  C      -2.571926      8.242917      2.190016
  C      -3.592133      9.204349      2.209408
  C      -4.892054      8.863799      2.598611
  C      -5.194891      7.554799      2.971594
  C      -4.182171      6.585157      2.989417
  C      -4.548249      5.169817      3.345414
  O      -5.512205      4.622951      2.811578
  N      -3.786618      4.507682      4.287649
  C      -2.791751      5.036671      5.023842
  C      -2.882159      6.937776      2.597339
  C     -10.608448     -3.286527      6.501149
  C      -9.263753     -3.322217      5.766256
  C      -9.124796     -2.194505      4.775557
  C      -9.678293     -2.298194      3.492470
  C      -9.636396     -1.218120      2.608255
  C      -9.064314     -0.008440      3.002299
  C      -8.471027      0.102160      4.264942
  C      -7.893065      1.421219      4.703866
  O      -8.593201      2.447142      4.644819
  N      -6.576120      1.369275      5.102225
  C      -6.182716      2.282326      5.962737
  C      -8.493243     -0.996832      5.131561
  H      -3.953430     -4.994971      7.413959
  H      -3.665589     -3.293764      7.843681
  H      -4.429385     -4.391571      9.021967
  H      -6.452475     -4.597579      7.550764
  H      -6.153446     -2.903997      7.968363
  H      -6.335003     -5.345220      5.232581
  H      -6.236556     -4.728018      2.830351
  H      -5.496553     -2.425321      2.164016
  H      -2.830820     -1.238390      5.670727
  H      -5.118212     -1.364099      6.304957
  H      -0.041840      8.662690     -0.169536
  H      -1.265722      7.367191     -0.115498
  H      -1.769722      9.052686     -0.361794
  H      -0.448346      7.948107      2.201366
  H      -0.951434      9.628652      1.957051
  H      -3.365199     10.231290      1.908705
  H      -5.675565      9.624837      2.604615
  H      -6.210766      7.268697      3.251145
  H      -2.557461      6.109413      5.098175
  H      -2.099627      6.173839      2.574131
  H     -11.444979     -3.368567      5.793806
  H     -10.727970     -2.339037      7.049046
  H     -10.687913     -4.114259      7.221341
  H      -9.152952     -4.287588      5.245150
  H      -8.447352     -3.265444      6.499781
  H     -10.149334     -3.236503      3.186697
  H     -10.066110     -1.317472      1.610119
  H      -9.056137      0.853586      2.334074
  H      -6.953502      2.819329      6.547432
  H      -8.022858     -0.907404      6.113331
  N      -2.577356      2.156582      3.290036
  N      -2.635896      1.824106      2.020859
  H      -3.519017      1.345986      1.773708
  H      -1.804051      1.357922      1.661347
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.546334781860
  N      -2.255205      0.796995      5.960732
  Mo     -3.184194      2.396951      4.927351
  N      -4.899431      2.604860      6.227020
  C      -4.739864      3.483661      7.390923
  C      -3.856330      2.854212      8.465306
  N      -2.480355      2.662250      8.025667
  C      -1.850160      1.383999      8.294363
  C      -1.289826      0.711778      7.022067
  C      -1.644174      3.849904      8.039080
  C      -1.101632      4.257449      6.647388
  N      -2.125117      4.098870      5.651243
  H      -0.365751      1.223304      6.706819
  H      -1.030912     -0.339089      7.243490
  H      -1.035703      1.471963      9.041359
  H      -2.611826      0.714475      8.717196
  H      -0.732940      5.296593      6.686029
  H      -0.250950      3.612237      6.375329
  H      -2.246533      4.687064      8.426280
  H      -0.786041      3.722367      8.727413
  H      -5.728456      3.701116      7.829466
  H      -4.314980      4.453579      7.086142
  H      -4.275402      1.872190      8.724012
  H      -3.905941      3.486361      9.376913
  C      -4.408479     -4.079957      7.997800
  C      -5.779749     -3.735168      7.402415
  C      -5.693751     -3.392701      5.937452
  C      -5.986437     -4.337997      4.946447
  C      -5.902031     -4.005404      3.592405
  C      -5.485237     -2.734226      3.208582
  C      -5.147824     -1.785498      4.185667
  C      -4.666117     -0.445575      3.737093
  O      -4.913494     -0.009696      2.606720
  N      -3.887493      0.287758      4.614858
  C      -2.983202     -0.188262      5.467436
  C      -5.285785     -2.116159      5.538433
  C      -1.085757      8.399070      0.203251
  C      -1.230109      8.586556      1.719393
  C      -2.612227      8.232987      2.208137
  C      -3.640290      9.185427      2.217783
  C      -4.937845      8.835763      2.599574
  C      -5.230919      7.526081      2.974139
  C      -4.210317      6.565256      2.999795
  C      -4.564508      5.149886      3.363247
  O      -5.522468      4.589354      2.833693
  N      -3.782570      4.494982      4.291975
  C      -2.790827      5.036611      5.019574
  C      -2.912173      6.926962      2.616567
  C     -10.646406     -3.223816      6.490943
  C      -9.303068     -3.286697      5.748298
  C      -9.147432     -2.166909      4.751845
  C      -9.697697     -2.270896      3.466430
  C      -9.633918     -1.199593      2.576511
  C      -9.043609      0.001910      2.966519
  C      -8.456252      0.113242      4.232568
  C      -7.862273      1.424176      4.672480
  O      -8.553213      2.449811      4.619459
  N      -6.549502      1.366090      5.074829
  C      -6.162641      2.265966      5.951537
  C      -8.499782     -0.976962      5.105453
  H      -3.961882     -4.939864      7.478046
  H      -3.714252     -3.231169      7.896762
  H      -4.491020     -4.328304      9.064946
  H      -6.469047     -4.582266      7.543444
  H      -6.209959     -2.881680      7.950727
  H      -6.313957     -5.338278      5.240988
  H      -6.167846     -4.744558      2.834199
  H      -5.425207     -2.448131      2.158034
  H      -2.800919     -1.252511      5.680616
  H      -5.114020     -1.351940      6.297973
  H      -0.072075      8.661127     -0.132184
  H      -1.282945      7.354972     -0.082216
  H      -1.801024      9.034191     -0.339367
  H      -0.487564      7.959395      2.238352
  H      -1.005908      9.632727      1.982522
  H      -3.420624     10.212605      1.916546
  H      -5.726806      9.590053      2.599272
  H      -6.244809      7.232608      3.248811
  H      -2.572741      6.113303      5.092353
  H      -2.121802      6.170474      2.604441
  H     -11.491573     -3.292904      5.786343
  H     -10.746092     -2.273630      7.036659
  H     -10.737259     -4.045654      7.215851
  H      -9.211830     -4.254973      5.229768
  H      -8.478501     -3.242652      6.479234
  H     -10.182117     -3.202740      3.163591
  H     -10.060946     -1.298491      1.576379
  H      -9.018804      0.856825      2.292444
  H      -6.937139      2.796644      6.539147
  H      -8.032989     -0.889193      6.090340
  N      -2.569516      2.132661      3.295511
  N      -2.703386      1.778851      2.029390
  H      -3.592693      1.253519      1.868413
  H      -1.880523      1.333198      1.619975
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.546949715510
  N      -2.204035      0.765093      5.957240
  Mo     -3.150477      2.377907      4.945389
  N      -4.852563      2.569614      6.262543
  C      -4.674916      3.436799      7.431712
  C      -3.761553      2.806453      8.477560
  N      -2.397368      2.630520      7.997654
  C      -1.745478      1.360872      8.272286
  C      -1.215089      0.678566      6.994239
  C      -1.574565      3.830073      8.016095
  C      -1.056752      4.257244      6.622768
  N      -2.090538      4.088947      5.640573
  H      -0.297855      1.185160      6.655097
  H      -0.956036     -0.372319      7.213714
  H      -0.915041      1.471333      8.994997
  H      -2.486919      0.688868      8.723589
  H      -0.705988      5.302333      6.664974
  H      -0.199559      3.629119      6.332978
  H      -2.179874      4.656154      8.420436
  H      -0.706686      3.703314      8.690167
  H      -5.654424      3.637644      7.895033
  H      -4.269336      4.414784      7.125753
  H      -4.165701      1.818673      8.737583
  H      -3.791568      3.430141      9.394384
  C      -4.501316     -3.989743      8.124337
  C      -5.858038     -3.658184      7.487744
  C      -5.736647     -3.356790      6.016157
  C      -6.031514     -4.321768      5.042781
  C      -5.916672     -4.027363      3.681123
  C      -5.474078     -2.772437      3.272824
  C      -5.140067     -1.803883      4.233887
  C      -4.644229     -0.477534      3.770160
  O      -4.903130     -0.052676      2.636307
  N      -3.864239      0.260118      4.639897
  C      -2.940181     -0.218034      5.476717
  C      -5.298210     -2.098138      5.593286
  C      -1.219184      8.397458      0.165426
  C      -1.325497      8.582254      1.685243
  C      -2.691894      8.217642      2.208479
  C      -3.725589      9.162675      2.247481
  C      -5.010433      8.803065      2.661087
  C      -5.284850      7.490501      3.038911
  C      -4.257353      6.537087      3.035253
  C      -4.590503      5.118668      3.406189
  O      -5.561725      4.553173      2.905704
  N      -3.776077      4.468427      4.311288
  C      -2.778856      5.019869      5.018936
  C      -2.972014      6.908781      2.620552
  C     -10.693439     -3.207714      6.316029
  C      -9.325083     -3.263235      5.629945
  C      -9.130025     -2.130476      4.653960
  C      -9.636006     -2.213762      3.350258
  C      -9.545021     -1.125405      2.479193
  C      -8.960529      0.067956      2.903856
  C      -8.413158      0.156084      4.188679
  C      -7.819285      1.452608      4.669130
  O      -8.493764      2.488042      4.622229
  N      -6.516971      1.370277      5.092579
  C      -6.119812      2.246730      5.988858
  C      -8.493031     -0.946718      5.045078
  H      -4.045100     -4.865375      7.639595
  H      -3.801619     -3.145804      8.015923
  H      -4.609632     -4.206946      9.196367
  H      -6.553497     -4.499738      7.635196
  H      -6.298868     -2.788717      8.002386
  H      -6.383487     -5.308319      5.355794
  H      -6.179823     -4.782956      2.936396
  H      -5.389757     -2.517039      2.215579
  H      -2.756866     -1.281847      5.690793
  H      -5.122927     -1.315902      6.334717
  H      -0.216575      8.666919     -0.195855
  H      -1.416493      7.352962     -0.116638
  H      -1.952456      9.028102     -0.356954
  H      -0.565437      7.960451      2.183490
  H      -1.102792      9.629402      1.944072
  H      -3.520385     10.191917      1.944225
  H      -5.804059      9.551715      2.683694
  H      -6.288952      7.189056      3.339008
  H      -2.576255      6.099797      5.090459
  H      -2.177106      6.158490      2.588732
  H     -11.503330     -3.268583      5.579031
  H     -10.814442     -2.262107      6.864081
  H     -10.815316     -4.037432      7.026982
  H      -9.214591     -4.226523      5.106124
  H      -8.534508     -3.227546      6.390877
  H     -10.113512     -3.139794      3.018918
  H      -9.941547     -1.205939      1.465203
  H      -8.909998      0.933631      2.241848
  H      -6.887343      2.763445      6.596180
  H      -8.061939     -0.875555      6.046145
  N      -2.536455      2.112034      3.306072
  N      -2.711758      1.765813      2.042676
  H      -3.581855      1.190363      1.933769
  H      -1.885480      1.356854      1.596996
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.547331032839
  N      -2.174123      0.739362      5.966416
  Mo     -3.120565      2.361244      4.952339
  N      -4.833644      2.548819      6.265719
  C      -4.653393      3.409420      7.438824
  C      -3.734737      2.777239      8.480267
  N      -2.369268      2.608736      7.992048
  C      -1.708064      1.344464      8.278384
  C      -1.181943      0.653106      7.001879
  C      -1.554285      3.814788      8.021344
  C      -1.032213      4.248822      6.630730
  N      -2.061840      4.073914      5.643220
  H      -0.262052      1.152823      6.656738
  H      -0.926914     -0.397483      7.226045
  H      -0.874194      1.469453      8.995620
  H      -2.443348      0.672415      8.741584
  H      -0.692046      5.297694      6.676187
  H      -0.165787      3.630537      6.343022
  H      -2.167865      4.635435      8.424774
  H      -0.689192      3.691051      8.700993
  H      -5.632999      3.605284      7.907960
  H      -4.251852      4.390753      7.135328
  H      -4.135363      1.787139      8.737507
  H      -3.763109      3.396329      9.400906
  C      -4.579125     -3.949194      8.188213
  C      -5.918821     -3.645470      7.504879
  C      -5.757118     -3.361401      6.033990
  C      -6.025227     -4.337396      5.067980
  C      -5.871775     -4.060289      3.708142
  C      -5.419765     -2.810446      3.294558
  C      -5.114099     -1.830351      4.247937
  C      -4.611116     -0.507531      3.781772
  O      -4.860271     -0.093982      2.639575
  N      -3.838166      0.233736      4.650914
  C      -2.910773     -0.242312      5.490141
  C      -5.307163     -2.108248      5.605624
  C      -1.307217      8.414735      0.118143
  C      -1.376501      8.595073      1.640541
  C      -2.727883      8.218121      2.197324
  C      -3.767344      9.156083      2.266197
  C      -5.040527      8.785090      2.708969
  C      -5.297236      7.467964      3.086551
  C      -4.262988      6.521865      3.054502
  C      -4.578271      5.097510      3.421033
  O      -5.561543      4.533825      2.942517
  N      -3.749812      4.448790      4.315034
  C      -2.757387      5.003160      5.023503
  C      -2.989261      6.904866      2.610294
  C     -10.696951     -3.169463      6.285039
  C      -9.330552     -3.237650      5.586494
  C      -9.129917     -2.102142      4.612728
  C      -9.638319     -2.174789      3.306716
  C      -9.542005     -1.081907      2.439901
  C      -8.949744      0.105500      2.870287
  C      -8.400706      0.182887      4.157275
  C      -7.803940      1.472190      4.650064
  O      -8.479011      2.512532      4.616470
  N      -6.500445      1.381836      5.071157
  C      -6.102904      2.241837      5.982537
  C      -8.484066     -0.925048      5.009822
  H      -4.096922     -4.826174      7.733092
  H      -3.887838     -3.099085      8.086810
  H      -4.716993     -4.150864      9.259577
  H      -6.604926     -4.494190      7.644764
  H      -6.386818     -2.775640      7.993087
  H      -6.384907     -5.319552      5.384677
  H      -6.110840     -4.825204      2.969536
  H      -5.305215     -2.569615      2.239826
  H      -2.733141     -1.306567      5.711640
  H      -5.148661     -1.316526      6.338492
  H      -0.315514      8.693622     -0.268056
  H      -1.503225      7.369470     -0.161175
  H      -2.059239      9.040463     -0.383677
  H      -0.598263      7.978506      2.117790
  H      -1.154821      9.643130      1.895875
  H      -3.576381     10.188631      1.962299
  H      -5.839006      9.528341      2.754139
  H      -6.292759      7.157459      3.407981
  H      -2.561673      6.083770      5.098066
  H      -2.190579      6.160303      2.555083
  H     -11.515232     -3.216179      5.550749
  H     -10.804625     -2.225612      6.841537
  H     -10.821697     -4.002347      6.994119
  H      -9.232808     -4.199836      5.056669
  H      -8.532410     -3.213229      6.344295
  H     -10.121479     -3.095842      2.969884
  H      -9.940447     -1.153999      1.424562
  H      -8.896443      0.975043      2.211064
  H      -6.870745      2.749274      6.597582
  H      -8.051510     -0.861978      6.012887
  N      -2.491318      2.103529      3.317298
  N      -2.679663      1.776245      2.057784
  H      -3.576893      1.250702      1.924193
  H      -1.855167      1.402299      1.581104
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.547509377941
  N      -2.144970      0.734127      5.983731
  Mo     -3.093278      2.359798      4.978313
  N      -4.807645      2.544252      6.285905
  C      -4.625136      3.400964      7.461929
  C      -3.695014      2.770831      8.493265
  N      -2.331274      2.614459      7.991569
  C      -1.657266      1.358247      8.286767
  C      -1.143910      0.654340      7.011708
  C      -1.527507      3.829372      8.021163
  C      -1.011709      4.267894      6.629265
  N      -2.041868      4.082136      5.644299
  H      -0.226182      1.149690      6.652555
  H      -0.887892     -0.394029      7.243582
  H      -0.815326      1.500128      8.991327
  H      -2.381397      0.687041      8.769663
  H      -0.681976      5.320396      6.673727
  H      -0.139088      3.657812      6.340745
  H      -2.149243      4.644109      8.424410
  H      -0.661587      3.714027      8.701349
  H      -5.602421      3.587579      7.940371
  H      -4.232950      4.387513      7.161248
  H      -4.087035      1.776521      8.748098
  H      -3.720407      3.384701      9.417787
  C      -4.615878     -3.971511      8.208891
  C      -5.944999     -3.678464      7.499755
  C      -5.760904     -3.383316      6.032046
  C      -6.017935     -4.351091      5.055680
  C      -5.844280     -4.064710      3.699289
  C      -5.384943     -2.813224      3.299633
  C      -5.092019     -1.840150      4.262377
  C      -4.587325     -0.512205      3.807939
  O      -4.825312     -0.097518      2.663684
  N      -3.820476      0.228758      4.681726
  C      -2.889573     -0.246056      5.519098
  C      -5.302746     -2.128260      5.617050
  C      -1.346073      8.372433      0.110612
  C      -1.425142      8.580560      1.629784
  C      -2.773760      8.196610      2.186563
  C      -3.823235      9.123974      2.238539
  C      -5.093390      8.745087      2.681887
  C      -5.337158      7.430629      3.076974
  C      -4.293118      6.495771      3.061987
  C      -4.593339      5.072766      3.445401
  O      -5.571770      4.494120      2.977321
  N      -3.743312      4.435335      4.328778
  C      -2.754135      5.003342      5.030806
  C      -3.022299      6.886340      2.616775
  C     -10.711678     -3.136674      6.234857
  C      -9.344577     -3.205854      5.535534
  C      -9.133194     -2.058839      4.577196
  C      -9.632823     -2.111872      3.268157
  C      -9.522847     -1.008998      2.416564
  C      -8.929238      0.171021      2.865636
  C      -8.389827      0.229193      4.155730
  C      -7.795767      1.509835      4.672576
  O      -8.479805      2.547917      4.673536
  N      -6.478327      1.416983      5.062974
  C      -6.078651      2.256679      5.991328
  C      -8.482482     -0.890857      4.992491
  H      -4.116561     -4.842843      7.761438
  H      -3.931071     -3.115823      8.123203
  H      -4.772071     -4.177770      9.277535
  H      -6.622111     -4.535851      7.622459
  H      -6.432861     -2.817103      7.984110
  H      -6.383587     -5.334007      5.361183
  H      -6.073769     -4.823726      2.952463
  H      -5.255085     -2.565364      2.247169
  H      -2.717783     -1.310673      5.746471
  H      -5.150115     -1.341507      6.357153
  H      -0.356292      8.656987     -0.275569
  H      -1.527322      7.319539     -0.150703
  H      -2.104460      8.979108     -0.406411
  H      -0.640735      7.982678      2.121879
  H      -1.217393      9.636077      1.866811
  H      -3.642705     10.154353      1.920750
  H      -5.899661      9.480199      2.713711
  H      -6.330218      7.113623      3.398565
  H      -2.568959      6.085809      5.102206
  H      -2.216037      6.149566      2.573868
  H     -11.530901     -3.165560      5.499328
  H     -10.812181     -2.200097      6.805911
  H     -10.842861     -3.980003      6.932046
  H      -9.253299     -4.161895      4.993352
  H      -8.546823     -3.196654      6.294146
  H     -10.116846     -3.026743      2.915991
  H      -9.911793     -1.067267      1.398560
  H      -8.866651      1.048227      2.218241
  H      -6.844214      2.761245      6.610342
  H      -8.054832     -0.843498      5.997665
  N      -2.489491      2.098165      3.332393
  N      -2.735676      1.748434      2.088939
  H      -3.587452      1.166372      2.019999
  H      -1.915668      1.396017      1.591051
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.547718940842
  N      -2.134155      0.735893      5.962693
  Mo     -3.098873      2.357265      4.965391
  N      -4.799171      2.532824      6.286755
  C      -4.613609      3.388448      7.463802
  C      -3.671948      2.760677      8.484665
  N      -2.312661      2.614780      7.969753
  C      -1.626750      1.363733      8.259859
  C      -1.123611      0.660513      6.980709
  C      -1.516763      3.835236      7.996693
  C      -1.011565      4.275049      6.602658
  N      -2.045312      4.081733      5.623977
  H      -0.211708      1.159047      6.612660
  H      -0.862504     -0.387211      7.210659
  H      -0.777776      1.514535      8.952732
  H      -2.339115      0.688469      8.753525
  H      -0.689321      5.329797      6.643884
  H      -0.137417      3.670458      6.310368
  H      -2.141676      4.646328      8.401737
  H      -0.647700      3.725702      8.672597
  H      -5.587188      3.567272      7.950316
  H      -4.229330      4.378114      7.163606
  H      -4.056016      1.762754      8.737672
  H      -3.692740      3.370537      9.411760
  C      -4.636318     -3.962135      8.241454
  C      -5.958880     -3.659127      7.523458
  C      -5.765528     -3.378668      6.053977
  C      -6.030496     -4.353080      5.083133
  C      -5.854569     -4.078864      3.723790
  C      -5.387874     -2.832331      3.315382
  C      -5.087219     -1.852889      4.272870
  C      -4.587835     -0.524823      3.809067
  O      -4.849907     -0.108669      2.672185
  N      -3.815681      0.221621      4.674122
  C      -2.877795     -0.247894      5.505320
  C      -5.296350     -2.130183      5.630628
  C      -1.319953      8.376930      0.164382
  C      -1.428469      8.584394      1.682272
  C      -2.784918      8.196751      2.213060
  C      -3.837183      9.121529      2.247479
  C      -5.112915      8.739549      2.668646
  C      -5.359701      7.424779      3.059353
  C      -4.313689      6.492359      3.060885
  C      -4.614937      5.069778      3.444284
  O      -5.582659      4.484922      2.964044
  N      -3.757485      4.430897      4.320531
  C      -2.766085      5.001488      5.019062
  C      -3.037194      6.885820      2.637328
  C     -10.737528     -3.124239      6.217580
  C      -9.361886     -3.198932      5.543077
  C      -9.136235     -2.061423      4.579006
  C      -9.622951     -2.124186      3.266607
  C      -9.499728     -1.030062      2.408101
  C      -8.904923      0.150791      2.853125
  C      -8.377796      0.218583      4.146785
  C      -7.777059      1.499484      4.656500
  O      -8.453345      2.540635      4.642203
  N      -6.468993      1.401272      5.067918
  C      -6.069919      2.239300      5.997769
  C      -8.485951     -0.891970      4.991166
  H      -4.145982     -4.844292      7.803915
  H      -3.939760     -3.114941      8.151750
  H      -4.800589     -4.156674      9.311293
  H      -6.647788     -4.508587      7.648841
  H      -6.438995     -2.787857      7.998784
  H      -6.405716     -5.331124      5.395308
  H      -6.091835     -4.842890      2.980385
  H      -5.259500     -2.592749      2.259019
  H      -2.702615     -1.311186      5.732831
  H      -5.138115     -1.337621      6.365204
  H      -0.324185      8.663664     -0.202503
  H      -1.493776      7.323470     -0.101615
  H      -2.070125      8.982236     -0.365984
  H      -0.651609      7.988139      2.187789
  H      -1.228531      9.640745      1.923831
  H      -3.654095     10.152417      1.934109
  H      -5.921055      9.472793      2.687346
  H      -6.356570      7.105843      3.365359
  H      -2.584900      6.084786      5.092938
  H      -2.228124      6.150738      2.608329
  H     -11.543100     -3.161651      5.470741
  H     -10.845440     -2.182773      6.775506
  H     -10.881119     -3.959224      6.919391
  H      -9.264243     -4.159138      5.011674
  H      -8.576361     -3.181803      6.311959
  H     -10.107277     -3.039907      2.917054
  H      -9.878319     -1.096092      1.387105
  H      -8.828996      1.019967      2.199638
  H      -6.834398      2.738169      6.622538
  H      -8.067450     -0.836785      5.999037
  N      -2.501810      2.106885      3.313822
  N      -2.743709      1.773593      2.063948
  H      -3.605814      1.206206      1.955261
  H      -1.926140      1.481950      1.528586
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.547800867803
  N      -2.125025      0.718229      5.961864
  Mo     -3.084294      2.340879      4.962666
  N      -4.786328      2.517912      6.278792
  C      -4.604577      3.370750      7.459294
  C      -3.664813      2.739511      8.480914
  N      -2.303850      2.596545      7.967659
  C      -1.616950      1.346342      8.259949
  C      -1.115033      0.640925      6.980911
  C      -1.509215      3.817866      7.997829
  C      -0.998040      4.256907      6.604735
  N      -2.028693      4.063582      5.621373
  H      -0.202369      1.138257      6.612669
  H      -0.855629     -0.407334      7.211660
  H      -0.766157      1.499286      8.950912
  H      -2.327934      0.671988      8.757243
  H      -0.675024      5.311356      6.646036
  H      -0.123374      3.650894      6.316794
  H      -2.137342      4.628521      8.399409
  H      -0.642951      3.709323      8.678117
  H      -5.580091      3.547238      7.943430
  H      -4.219293      4.361257      7.162766
  H      -4.048916      1.740231      8.728056
  H      -3.687710      3.344935      9.411132
  C      -4.682907     -3.908610      8.283853
  C      -5.991205     -3.626261      7.534132
  C      -5.768769     -3.370140      6.065959
  C      -6.011777     -4.360293      5.107593
  C      -5.810629     -4.106335      3.749335
  C      -5.343608     -2.863763      3.329495
  C      -5.066494     -1.869202      4.275497
  C      -4.570812     -0.543053      3.803057
  O      -4.831799     -0.132665      2.664160
  N      -3.802509      0.206754      4.668993
  C      -2.870746     -0.264178      5.504181
  C      -5.296008     -2.127629      5.631725
  C      -1.375280      8.423696      0.140630
  C      -1.455645      8.608203      1.662461
  C      -2.801378      8.206654      2.215079
  C      -3.858321      9.125305      2.280519
  C      -5.125987      8.730681      2.719076
  C      -5.359265      7.409371      3.097401
  C      -4.307582      6.482777      3.069986
  C      -4.596834      5.053680      3.440018
  O      -5.572928      4.473121      2.970769
  N      -3.738135      4.413709      4.313873
  C      -2.748013      4.983743      5.016094
  C      -3.040062      6.888985      2.627669
  C     -10.736370     -3.098099      6.206937
  C      -9.363378     -3.181338      5.529136
  C      -9.138304     -2.047882      4.561270
  C      -9.641120     -2.108404      3.252177
  C      -9.522534     -1.015826      2.390407
  C      -8.912169      0.159459      2.828171
  C      -8.368652      0.224691      4.118664
  C      -7.753816      1.502338      4.620795
  O      -8.421050      2.545572      4.603640
  N      -6.456190      1.395964      5.048356
  C      -6.057557      2.230104      5.981756
  C      -8.477013     -0.882217      4.967014
  H      -4.179171     -4.794954      7.871620
  H      -3.989864     -3.058070      8.194024
  H      -4.868676     -4.086468      9.352228
  H      -6.678027     -4.477590      7.659413
  H      -6.485507     -2.750104      7.983661
  H      -6.388596     -5.334706      5.428992
  H      -6.028613     -4.882812      3.015798
  H      -5.193824     -2.639356      2.274508
  H      -2.699809     -1.327770      5.733777
  H      -5.152961     -1.324081      6.355219
  H      -0.387167      8.719501     -0.241957
  H      -1.550141      7.373777     -0.135118
  H      -2.136806      9.033031     -0.366692
  H      -0.667354      8.008825      2.144642
  H      -1.256598      9.661797      1.913636
  H      -3.685887     10.161151      1.976608
  H      -5.938428      9.459093      2.760750
  H      -6.349606      7.080650      3.416884
  H      -2.567870      6.066947      5.094042
  H      -2.228344      6.158398      2.572591
  H     -11.543807     -3.134914      5.462062
  H     -10.837838     -2.154927      6.761287
  H     -10.882304     -3.928535      6.911431
  H      -9.272928     -4.142457      4.999091
  H      -8.574235     -3.165654      6.295403
  H     -10.137537     -3.019709      2.908515
  H      -9.916480     -1.078860      1.371940
  H      -8.838905      1.027646      2.172124
  H      -6.824076      2.732348      6.603375
  H      -8.047654     -0.827701      5.972523
  N      -2.479142      2.087029      3.315177
  N      -2.718972      1.764248      2.065228
  H      -3.588093      1.199296      1.964490
  H      -1.901224      1.430293      1.546851
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.547881008930
  N      -2.129266      0.712277      5.978101
  Mo     -3.081759      2.338958      4.977559
  N      -4.781025      2.527397      6.295083
  C      -4.592801      3.378502      7.475580
  C      -3.650952      2.744185      8.493820
  N      -2.291685      2.599211      7.974933
  C      -1.604803      1.349581      8.271231
  C      -1.114747      0.634484      6.993083
  C      -1.496121      3.820214      7.999684
  C      -0.984078      4.252478      6.604306
  N      -2.016288      4.059057      5.622051
  H      -0.201596      1.124759      6.616433
  H      -0.859000     -0.413347      7.228458
  H      -0.747541      1.506076      8.953594
  H      -2.312240      0.680366      8.780753
  H      -0.657719      5.306251      6.640500
  H      -0.111158      3.642324      6.319091
  H      -2.123999      4.632973      8.397053
  H      -0.630617      3.713703      8.681281
  H      -5.566607      3.557248      7.963008
  H      -4.206213      4.368280      7.177941
  H      -4.035461      1.745252      8.740980
  H      -3.669238      3.347650      9.424994
  C      -4.667097     -3.927813      8.300078
  C      -5.979701     -3.647129      7.556359
  C      -5.765655     -3.382221      6.086714
  C      -6.011169     -4.367989      5.122883
  C      -5.818216     -4.107396      3.762734
  C      -5.357361     -2.862211      3.346613
  C      -5.077092     -1.871846      4.298084
  C      -4.585879     -0.542821      3.828404
  O      -4.841083     -0.135144      2.686962
  N      -3.814145      0.206332      4.692356
  C      -2.884086     -0.267179      5.528249
  C      -5.298121     -2.136930      5.656058
  C      -1.416195      8.406726      0.103077
  C      -1.475588      8.597462      1.625056
  C      -2.813609      8.198180      2.198298
  C      -3.868957      9.116922      2.275572
  C      -5.130676      8.723705      2.732135
  C      -5.359421      7.403782      3.116845
  C      -4.308691      6.477239      3.078295
  C      -4.594636      5.048797      3.452260
  O      -5.578888      4.470161      2.997532
  N      -3.729620      4.409794      4.320185
  C      -2.736740      4.979523      5.018073
  C      -3.047422      6.882095      2.618005
  C     -10.738137     -3.111945      6.142574
  C      -9.358539     -3.176748      5.475270
  C      -9.129786     -2.026634      4.525773
  C      -9.613984     -2.072478      3.211553
  C      -9.489197     -0.966982      2.365738
  C      -8.892697      0.207604      2.825294
  C      -8.367026      0.258077      4.121085
  C      -7.765048      1.533103      4.646042
  O      -8.436936      2.575660      4.639858
  N      -6.459640      1.426578      5.059760
  C      -6.055150      2.252588      5.996698
  C      -8.479148     -0.862908      4.952841
  H      -4.161577     -4.810127      7.881429
  H      -3.977738     -3.074746      8.212692
  H      -4.848584     -4.111621      9.369064
  H      -6.662114     -4.502061      7.678860
  H      -6.477190     -2.775974      8.012943
  H      -6.383556     -5.344141      5.441606
  H      -6.037498     -4.880690      3.025026
  H      -5.215309     -2.631999      2.289421
  H      -2.722102     -1.331505      5.763454
  H      -5.150042     -1.336981      6.384322
  H      -0.433525      8.700834     -0.294361
  H      -1.594759      7.355986     -0.165149
  H      -2.184087      9.013693     -0.396975
  H      -0.681174      8.000540      2.099587
  H      -1.273325      9.651855      1.868642
  H      -3.700338     10.151611      1.966273
  H      -5.942260      9.452077      2.782283
  H      -6.345556      7.075850      3.449422
  H      -2.554528      6.062269      5.094238
  H      -2.237662      6.151222      2.552397
  H     -11.538207     -3.140536      5.390700
  H     -10.850950     -2.177129      6.711405
  H     -10.885326     -3.956381      6.832935
  H      -9.256357     -4.130578      4.932694
  H      -8.578112     -3.168317      6.248418
  H     -10.099627     -2.983103      2.850607
  H      -9.867610     -1.019346      1.343008
  H      -8.815476      1.086230      2.181736
  H      -6.817078      2.757640      6.621980
  H      -8.063487     -0.819800      5.962100
  N      -2.488848      2.071941      3.328609
  N      -2.748483      1.740167      2.084603
  H      -3.630385      1.192072      1.994813
  H      -1.941780      1.394884      1.556598
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.547960561803
  N      -2.116380      0.709092      5.967826
  Mo     -3.078965      2.329939      4.967260
  N      -4.771936      2.519996      6.291762
  C      -4.580004      3.370411      7.471895
  C      -3.631793      2.738855      8.484810
  N      -2.274371      2.601469      7.960129
  C      -1.577766      1.356989      8.255159
  C      -1.095271      0.638380      6.976302
  C      -1.487059      3.827758      7.978469
  C      -0.978968      4.254600      6.581173
  N      -2.011673      4.053429      5.601574
  H      -0.186213      1.129396      6.591657
  H      -0.834905     -0.407817      7.213610
  H      -0.714882      1.522273      8.927665
  H      -2.275457      0.686304      8.775660
  H      -0.656657      5.309627      6.611890
  H      -0.104516      3.646361      6.297638
  H      -2.119975      4.638638      8.371322
  H      -0.620945      3.731034      8.660273
  H      -5.551539      3.547066      7.963720
  H      -4.197269      4.361213      7.173195
  H      -4.010024      1.737417      8.731104
  H      -3.649020      3.340425      9.417223
  C      -4.683250     -3.923037      8.334974
  C      -5.989068     -3.647829      7.577531
  C      -5.762393     -3.392348      6.108058
  C      -5.995422     -4.386203      5.150071
  C      -5.789988     -4.135383      3.790557
  C      -5.331119     -2.891140      3.368980
  C      -5.064239     -1.892177      4.314297
  C      -4.580492     -0.562385      3.836525
  O      -4.852130     -0.157639      2.698416
  N      -3.806012      0.193133      4.692488
  C      -2.870948     -0.274187      5.525971
  C      -5.295816     -2.148265      5.671860
  C      -1.401619      8.414521      0.146406
  C      -1.489229      8.609715      1.666799
  C      -2.832231      8.199086      2.217005
  C      -3.896241      9.109382      2.277510
  C      -5.160468      8.706340      2.716104
  C      -5.383557      7.384722      3.098489
  C      -4.325149      6.466091      3.074145
  C      -4.604631      5.035772      3.445819
  O      -5.581409      4.450039      2.984409
  N      -3.732506      4.398251      4.307703
  C      -2.739077      4.971483      5.001917
  C      -3.060821      6.880933      2.633119
  C     -10.746614     -3.098355      6.128274
  C      -9.370784     -3.165091      5.447323
  C      -9.143974     -2.007831      4.505461
  C      -9.635897     -2.041235      3.192317
  C      -9.508534     -0.931055      2.353402
  C      -8.904023      0.236916      2.819283
  C      -8.372471      0.275766      4.114198
  C      -7.766175      1.545857      4.646395
  O      -8.435638      2.591496      4.645373
  N      -6.456241      1.433081      5.053341
  C      -6.047130      2.250452      5.995314
  C      -8.484363     -0.851111      4.938574
  H      -4.174308     -4.808500      7.927172
  H      -3.992967     -3.070830      8.247851
  H      -4.874553     -4.099187      9.403508
  H      -6.671719     -4.502720      7.699219
  H      -6.491897     -2.774346      8.023783
  H      -6.367171     -5.361268      5.473267
  H      -5.998157     -4.915371      3.057511
  H      -5.180321     -2.668267      2.312564
  H      -2.708004     -1.336993      5.765067
  H      -5.157163     -1.342585      6.394866
  H      -0.415415      8.717744     -0.234213
  H      -1.564627      7.360226     -0.122694
  H      -2.167929      9.012486     -0.368659
  H      -0.696403      8.021508      2.156569
  H      -1.301508      9.667374      1.911472
  H      -3.731844     10.145544      1.970679
  H      -5.978341      9.428354      2.754216
  H      -6.371424      7.049146      3.417129
  H      -2.560283      6.055001      5.077797
  H      -2.243188      6.156442      2.580973
  H     -11.555234     -3.114805      5.380839
  H     -10.850988     -2.168253      6.709356
  H     -10.891608     -3.949169      6.812507
  H      -9.276393     -4.114814      4.894242
  H      -8.582520     -3.167810      6.216212
  H     -10.127372     -2.946824      2.826302
  H      -9.890799     -0.974754      1.331311
  H      -8.824957      1.119322      2.181548
  H      -6.804779      2.753526      6.626039
  H      -8.062969     -0.817042      5.947028
  N      -2.497474      2.067535      3.312479
  N      -2.760444      1.726470      2.071348
  H      -3.625637      1.158134      1.984890
  H      -1.951263      1.403780      1.536305
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.548030862898
  N      -2.112327      0.700859      5.965667
  Mo     -3.071728      2.321925      4.961875
  N      -4.763986      2.517000      6.285506
  C      -4.572259      3.366523      7.466785
  C      -3.622895      2.734558      8.478619
  N      -2.264976      2.599026      7.952886
  C      -1.566108      1.356385      8.250702
  C      -1.089446      0.630863      6.972837
  C      -1.479506      3.826545      7.968477
  C      -0.966987      4.246854      6.570754
  N      -1.998056      4.043693      5.589165
  H      -0.179525      1.117437      6.583374
  H      -0.831420     -0.415103      7.213988
  H      -0.698865      1.526063      8.917408
  H      -2.260249      0.688286      8.780201
  H      -0.642909      5.301588      6.597597
  H      -0.092756      3.635866      6.292146
  H      -2.115532      4.638234      8.354644
  H      -0.615778      3.734896      8.654499
  H      -5.544051      3.541751      7.959134
  H      -4.190230      4.358196      7.169141
  H      -3.999822      1.732024      8.722831
  H      -3.640387      3.333990      9.412781
  C      -4.725617     -3.905994      8.358629
  C      -6.022613     -3.633166      7.585236
  C      -5.779580     -3.388719      6.116870
  C      -6.003434     -4.390241      5.164284
  C      -5.783065     -4.150120      3.805689
  C      -5.319431     -2.908379      3.379735
  C      -5.062208     -1.901502      4.319857
  C      -4.577297     -0.572714      3.836863
  O      -4.848404     -0.171594      2.697290
  N      -3.803489      0.185553      4.691479
  C      -2.870688     -0.281689      5.527984
  C      -5.307116     -2.147601      5.676372
  C      -1.415941      8.439532      0.152841
  C      -1.501273      8.626369      1.674428
  C      -2.841041      8.206595      2.225682
  C      -3.908858      9.111938      2.294456
  C      -5.170286      8.700857      2.733759
  C      -5.386638      7.376052      3.108710
  C      -4.324258      6.462069      3.076436
  C      -4.597866      5.029159      3.442428
  O      -5.572081      4.441649      2.978542
  N      -3.720890      4.389814      4.298011
  C      -2.726733      4.962309      4.991350
  C      -3.062881      6.884949      2.634425
  C     -10.730022     -3.102346      6.120558
  C      -9.353325     -3.160451      5.442315
  C      -9.132276     -2.003364      4.499829
  C      -9.630506     -2.037735      3.189635
  C      -9.508435     -0.928050      2.350155
  C      -8.902402      0.240145      2.812566
  C      -8.364756      0.279943      4.104430
  C      -7.753211      1.549217      4.631540
  O      -8.422749      2.593872      4.633491
  N      -6.445923      1.436229      5.040975
  C      -6.039347      2.251292      5.985057
  C      -8.472192     -0.845858      4.929467
  H      -4.214901     -4.796075      7.962734
  H      -4.031975     -3.055970      8.272725
  H      -4.929022     -4.073620      9.426194
  H      -6.708562     -4.486149      7.704902
  H      -6.528826     -2.755549      8.019627
  H      -6.380192     -5.362968      5.491107
  H      -5.984223     -4.936325      3.076343
  H      -5.158496     -2.693364      2.323769
  H      -2.713169     -1.344341      5.771496
  H      -5.174084     -1.336521      6.394805
  H      -0.431913      8.749249     -0.228516
  H      -1.574590      7.385825     -0.121298
  H      -2.186115      9.036564     -0.357482
  H      -0.704523      8.039654      2.159439
  H      -1.318477      9.683765      1.924150
  H      -3.749775     10.150697      1.993348
  H      -5.991289      9.419152      2.778327
  H      -6.372189      7.034254      3.428165
  H      -2.547917      6.045743      5.068812
  H      -2.242182      6.164340      2.575406
  H     -11.537310     -3.125716      5.373114
  H     -10.839755     -2.172776      6.697701
  H     -10.871792     -3.951791      6.806000
  H      -9.253879     -4.109457      4.891544
  H      -8.565684     -3.157588      6.210628
  H     -10.123111     -2.943651      2.826394
  H      -9.895367     -0.972555      1.330098
  H      -8.825804      1.121563      2.174443
  H      -6.797521      2.755642      6.614586
  H      -8.044738     -0.811199      5.935235
  N      -2.497687      2.051406      3.305568
  N      -2.770348      1.721221      2.064286
  H      -3.636959      1.154605      1.979444
  H      -1.965895      1.396130      1.522725
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.548112045302
  N      -2.106462      0.681380      5.972619
  Mo     -3.065951      2.300190      4.964161
  N      -4.751610      2.507742      6.293590
  C      -4.553269      3.352591      7.477101
  C      -3.600587      2.717339      8.482938
  N      -2.244668      2.586809      7.951867
  C      -1.539565      1.348245      8.250177
  C      -1.076796      0.613457      6.972534
  C      -1.464190      3.817222      7.959663
  C      -0.948204      4.225672      6.560465
  N      -1.978529      4.018762      5.578353
  H      -0.168383      1.094212      6.572522
  H      -0.820281     -0.431969      7.217561
  H      -0.663515      1.525610      8.903293
  H      -2.224290      0.683289      8.795948
  H      -0.620876      5.279501      6.579764
  H      -0.075757      3.610189      6.287933
  H      -2.105157      4.629535      8.335238
  H      -0.602965      3.736371      8.649991
  H      -5.522716      3.528097      7.973303
  H      -4.170701      4.344760      7.180689
  H      -3.974432      1.712687      8.723033
  H      -3.615744      3.311839      9.420198
  C      -4.724333     -3.883954      8.428008
  C      -6.016418     -3.626312      7.641902
  C      -5.762994     -3.400179      6.172393
  C      -5.966902     -4.417777      5.232488
  C      -5.739595     -4.194730      3.871517
  C      -5.290074     -2.953276      3.430948
  C      -5.051879     -1.930657      4.359510
  C      -4.580210     -0.602233      3.862885
  O      -4.862570     -0.210879      2.722954
  N      -3.803285      0.163512      4.707379
  C      -2.870116     -0.301311      5.544699
  C      -5.301499     -2.160415      5.717908
  C      -1.492722      8.461320      0.121253
  C      -1.544531      8.635385      1.645401
  C      -2.870622      8.205689      2.224004
  C      -3.939843      9.105965      2.324489
  C      -5.190479      8.685760      2.787119
  C      -5.394020      7.356922      3.154614
  C      -4.328983      6.447718      3.092287
  C      -4.592354      5.011018      3.450568
  O      -5.570375      4.423864      2.993257
  N      -3.706692      4.368607      4.294406
  C      -2.709667      4.938678      4.984803
  C      -3.079222      6.879609      2.625936
  C     -10.740136     -3.079607      6.024894
  C      -9.360510     -3.126981      5.358719
  C      -9.136230     -1.957329      4.434271
  C      -9.641640     -1.969126      3.125466
  C      -9.520712     -0.846739      2.302657
  C      -8.906334      0.310751      2.780563
  C      -8.360690      0.327597      4.070933
  C      -7.737563      1.585256      4.612323
  O      -8.394136      2.636136      4.621298
  N      -6.438410      1.455618      5.032320
  C      -6.029348      2.256825      5.987496
  C      -8.469492     -0.809421      4.879529
  H      -4.208144     -4.777134      8.047172
  H      -4.033026     -3.032527      8.336595
  H      -4.935646     -4.038458      9.495952
  H      -6.700277     -4.480304      7.766216
  H      -6.530015     -2.745729      8.060668
  H      -6.334580     -5.389533      5.570987
  H      -5.924566     -4.993754      3.151616
  H      -5.125888     -2.750415      2.372222
  H      -2.719048     -1.362863      5.795391
  H      -5.180847     -1.338854      6.426449
  H      -0.518409      8.777203     -0.279820
  H      -1.654127      7.410021     -0.156530
  H      -2.274929      9.059499     -0.367601
  H      -0.735598      8.048686      2.108676
  H      -1.360792      9.691067      1.898850
  H      -3.791113     10.147740      2.028694
  H      -6.013230      9.399966      2.855425
  H      -6.371257      7.007926      3.491752
  H      -2.530279      6.021773      5.065108
  H      -2.258358      6.162994      2.540313
  H     -11.538798     -3.095177      5.271221
  H     -10.855740     -2.157623      6.612336
  H     -10.886817     -3.937051      6.696625
  H      -9.255692     -4.068514      4.796268
  H      -8.579774     -3.132969      6.132141
  H     -10.141601     -2.866237      2.750706
  H      -9.915178     -0.872908      1.283534
  H      -8.829611      1.202007      2.156136
  H      -6.785560      2.765282      6.617022
  H      -8.035879     -0.791820      5.884224
  N      -2.503582      2.020427      3.305517
  N      -2.782597      1.680169      2.069021
  H      -3.659614      1.125060      1.991306
  H      -1.985091      1.332886      1.529881
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.548187983673
  N      -2.113450      0.667488      5.971567
  Mo     -3.067726      2.283270      4.950812
  N      -4.748124      2.511384      6.284523
  C      -4.543336      3.356914      7.466165
  C      -3.590208      2.720815      8.471075
  N      -2.235583      2.587183      7.937671
  C      -1.529521      1.350762      8.241625
  C      -1.079318      0.602087      6.967280
  C      -1.455492      3.817288      7.933925
  C      -0.933988      4.207624      6.532105
  N      -1.964036      3.997848      5.549743
  H      -0.170086      1.073217      6.557597
  H      -0.827431     -0.442707      7.219822
  H      -0.646308      1.533405      8.883979
  H      -2.209294      0.692809      8.802273
  H      -0.599881      5.259527      6.540692
  H      -0.064760      3.583868      6.267940
  H      -2.098743      4.633931      8.295877
  H      -0.597401      3.746077      8.629546
  H      -5.511171      3.537190      7.964189
  H      -4.158328      4.347330      7.166666
  H      -3.964506      1.716761      8.712614
  H      -3.602950      3.315724      9.408095
  C      -4.731897     -3.874874      8.476520
  C      -6.020614     -3.629050      7.681256
  C      -5.759572     -3.414475      6.211148
  C      -5.943173     -4.444562      5.280738
  C      -5.709038     -4.233313      3.918703
  C      -5.274189     -2.990567      3.467685
  C      -5.055760     -1.955367      4.387079
  C      -4.595188     -0.627098      3.879252
  O      -4.885049     -0.246273      2.737741
  N      -3.815243      0.146524      4.713669
  C      -2.882871     -0.315112      5.554325
  C      -5.310323     -2.173810      5.746630
  C      -1.506497      8.501390      0.138160
  C      -1.558898      8.660233      1.663850
  C      -2.881355      8.216103      2.238750
  C      -3.955412      9.109082      2.352403
  C      -5.202321      8.676544      2.812835
  C      -5.397166      7.342450      3.164898
  C      -4.327209      6.439768      3.088222
  C      -4.582761      4.998121      3.431432
  O      -5.561953      4.413340      2.973889
  N      -3.694394      4.352101      4.268826
  C      -2.694516      4.919278      4.956591
  C      -3.081159      6.884146      2.624673
  C     -10.727356     -3.087480      5.986304
  C      -9.349212     -3.115720      5.312095
  C      -9.137352     -1.932887      4.400624
  C      -9.652533     -1.930578      3.096022
  C      -9.539146     -0.798916      2.285025
  C      -8.923537      0.354277      2.771335
  C      -8.369134      0.357492      4.057499
  C      -7.744044      1.610347      4.606821
  O      -8.398898      2.662595      4.621838
  N      -6.441612      1.476180      5.021108
  C      -6.027686      2.271362      5.978236
  C      -8.469464     -0.788932      4.853740
  H      -4.210346     -4.769124      8.105860
  H      -4.043450     -3.021686      8.381880
  H      -4.948610     -4.021155      9.544637
  H      -6.701676     -4.484705      7.808408
  H      -6.540712     -2.747389      8.089382
  H      -6.300027     -5.417179      5.627586
  H      -5.876535     -5.042461      3.206295
  H      -5.105847     -2.796690      2.407724
  H      -2.739457     -1.375439      5.815268
  H      -5.202295     -1.344343      6.448223
  H      -0.534665      8.827760     -0.260225
  H      -1.660827      7.451644     -0.150333
  H      -2.293099      9.099002     -0.344173
  H      -0.745523      8.074782      2.120641
  H      -1.382548      9.714644      1.928174
  H      -3.813348     10.155085      2.069069
  H      -6.028920      9.385270      2.891784
  H      -6.371429      6.983845      3.500317
  H      -2.511268      6.001895      5.035190
  H      -2.255795      6.173555      2.528672
  H     -11.530893     -3.098968      5.235895
  H     -10.847329     -2.174140      6.586409
  H     -10.864351     -3.954869      6.648506
  H      -9.239600     -4.049450      4.737689
  H      -8.563833     -3.126308      6.082074
  H     -10.152934     -2.824658      2.714879
  H      -9.939898     -0.814696      1.268743
  H      -8.852429      1.252895      2.156817
  H      -6.779143      2.783422      6.610352
  H      -8.029737     -0.781292      5.854747
  N      -2.513534      1.984735      3.294353
  N      -2.796801      1.644471      2.059732
  H      -3.676324      1.092432      1.986827
  H      -2.003549      1.286676      1.521103
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.548257431442
  N      -2.113503      0.654924      5.977243
  Mo     -3.064648      2.264438      4.941518
  N      -4.737416      2.517412      6.281719
  C      -4.525265      3.363844      7.461092
  C      -3.569538      2.728949      8.463747
  N      -2.217223      2.592501      7.926186
  C      -1.508272      1.359459      8.236546
  C      -1.072780      0.594179      6.966414
  C      -1.439284      3.823250      7.907339
  C      -0.913084      4.191264      6.502328
  N      -1.943406      3.976544      5.520930
  H      -0.163317      1.054351      6.544629
  H      -0.825656     -0.449532      7.227532
  H      -0.617414      1.549432      8.866150
  H      -2.181533      0.708995      8.813864
  H      -0.571294      5.240754      6.497849
  H      -0.047791      3.558233      6.247130
  H      -2.086188      4.644207      8.252289
  H      -0.584410      3.766467      8.608509
  H      -5.490692      3.547966      7.962511
  H      -4.139766      4.353196      7.157906
  H      -3.943362      1.725512      8.708630
  H      -3.579473      3.325845      9.399802
  C      -4.768758     -3.878661      8.530339
  C      -6.049820     -3.627524      7.723406
  C      -5.774470     -3.425988      6.254243
  C      -5.939352     -4.469041      5.333345
  C      -5.689647     -4.272108      3.972528
  C      -5.259650     -3.029895      3.512971
  C      -5.059809     -1.981314      4.422614
  C      -4.601727     -0.655717      3.903651
  O      -4.897356     -0.284738      2.760153
  N      -3.822230      0.127377      4.729065
  C      -2.887696     -0.328706      5.572971
  C      -5.327811     -2.186087      5.781632
  C      -1.541901      8.534695      0.143254
  C      -1.587917      8.685068      1.670283
  C      -2.902789      8.225245      2.249073
  C      -3.982163      9.109164      2.379845
  C      -5.222055      8.662860      2.844966
  C      -5.404467      7.323796      3.184123
  C      -4.328923      6.429428      3.088762
  C      -4.573530      4.982577      3.417653
  O      -5.550621      4.396974      2.956806
  N      -3.678724      4.333443      4.245910
  C      -2.675485      4.898595      4.929183
  C      -3.089671      6.887653      2.621830
  C     -10.685730     -3.108365      5.925981
  C      -9.312781     -3.106196      5.236194
  C      -9.122123     -1.901072      4.348154
  C      -9.658403     -1.872003      3.052480
  C      -9.562103     -0.722138      2.264374
  C      -8.944194      0.423320      2.765972
  C      -8.369752      0.400416      4.042869
  C      -7.743048      1.644645      4.608323
  O      -8.397790      2.698796      4.641541
  N      -6.436680      1.502788      5.013057
  C      -6.018413      2.289251      5.974988
  C      -8.451261     -0.764580      4.815218
  H      -4.251400     -4.779824      8.169660
  H      -4.072456     -3.031739      8.434958
  H      -4.994449     -4.015216      9.597764
  H      -6.738672     -4.477311      7.850982
  H      -6.566303     -2.738658      8.121167
  H      -6.292782     -5.441404      5.686738
  H      -5.840921     -5.091861      3.267642
  H      -5.081365     -2.847820      2.453483
  H      -2.749376     -1.386676      5.845231
  H      -5.231426     -1.348389      6.476419
  H      -0.575448      8.872805     -0.258144
  H      -1.687572      7.484817     -0.150902
  H      -2.337196      9.127433     -0.331804
  H      -0.766256      8.104803      2.119630
  H      -1.420083      9.739686      1.940551
  H      -3.849843     10.159123      2.106559
  H      -6.053081      9.364660      2.937550
  H      -6.373522      6.954268      3.522337
  H      -2.489659      5.981042      5.005496
  H      -2.259398      6.184461      2.512051
  H     -11.498362     -3.111668      5.182959
  H     -10.810044     -2.209846      6.548520
  H     -10.805976     -3.992405      6.571014
  H      -9.198184     -4.026323      4.640444
  H      -8.518665     -3.125673      5.998560
  H     -10.160872     -2.760142      2.659946
  H      -9.978330     -0.717498      1.254542
  H      -8.887232      1.336574      2.170703
  H      -6.764570      2.802242      6.610822
  H      -7.997038     -0.776671      5.808931
  N      -2.524026      1.944994      3.286055
  N      -2.815478      1.570572      2.062095
  H      -3.700928      1.024837      2.009178
  H      -2.029821      1.192333      1.527449
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.548372401066
  N      -2.122236      0.650725      5.996678
  Mo     -3.069586      2.249834      4.942731
  N      -4.736949      2.529613      6.286033
  C      -4.518946      3.379930      7.460761
  C      -3.564997      2.748237      8.466374
  N      -2.213571      2.604641      7.931156
  C      -1.507115      1.372795      8.247485
  C      -1.078507      0.595378      6.982673
  C      -1.433922      3.833222      7.894776
  C      -0.903373      4.177586      6.486116
  N      -1.934563      3.959841      5.506664
  H      -0.168514      1.047476      6.554012
  H      -0.835038     -0.447033      7.251661
  H      -0.613935      1.564498      8.872568
  H      -2.180431      0.728782      8.831534
  H      -0.551305      5.223470      6.468823
  H      -0.044056      3.533332      6.239532
  H      -2.081171      4.660486      8.223190
  H      -0.581603      3.788713      8.599844
  H      -5.482545      3.571902      7.962394
  H      -4.129884      4.366189      7.152261
  H      -3.941599      1.747539      8.718165
  H      -3.574755      3.351682      9.398303
  C      -4.744359     -3.929903      8.565409
  C      -6.029242     -3.665631      7.768236
  C      -5.760997     -3.458134      6.298332
  C      -5.913383     -4.503288      5.377382
  C      -5.667774     -4.303105      4.016358
  C      -5.253939     -3.055542      3.556639
  C      -5.065296     -2.004460      4.465640
  C      -4.616864     -0.677407      3.942525
  O      -4.918444     -0.313717      2.798161
  N      -3.836227      0.113600      4.758156
  C      -2.898594     -0.335046      5.603965
  C      -5.329602     -2.212445      5.825675
  C      -1.568915      8.538649      0.128863
  C      -1.604224      8.688079      1.656414
  C      -2.913049      8.222255      2.243787
  C      -3.992921      9.102993      2.387919
  C      -5.227655      8.651380      2.861091
  C      -5.404357      7.310128      3.194501
  C      -4.327955      6.418689      3.085162
  C      -4.567791      4.969562      3.407752
  O      -5.541133      4.382196      2.940826
  N      -3.671044      4.319077      4.233331
  C      -2.663925      4.882206      4.912060
  C      -3.093646      6.882041      2.610992
  C     -10.654198     -3.120480      5.856393
  C      -9.290089     -3.089620      5.150389
  C      -9.120605     -1.860371      4.291458
  C      -9.684424     -1.798015      3.008148
  C      -9.608577     -0.626739      2.249417
  C      -8.984784      0.507432      2.769466
  C      -8.383073      0.451891      4.033233
  C      -7.751539      1.684132      4.618231
  O      -8.402289      2.741199      4.672319
  N      -6.441155      1.531953      5.010948
  C      -6.018845      2.311860      5.977763
  C      -8.443392     -0.734586      4.775314
  H      -4.234500     -4.831697      8.195967
  H      -4.043795     -3.087118      8.469964
  H      -4.963187     -4.071210      9.633635
  H      -6.722202     -4.511531      7.896234
  H      -6.536794     -2.775541      8.174442
  H      -6.252804     -5.480401      5.730635
  H      -5.808927     -5.124535      3.311580
  H      -5.079581     -2.871968      2.496590
  H      -2.761209     -1.390483      5.885875
  H      -5.242049     -1.374885      6.521937
  H      -0.607008      8.881293     -0.279111
  H      -1.712401      7.488413     -0.165051
  H      -2.370489      9.128352     -0.340184
  H      -0.776744      8.110674      2.099635
  H      -1.438090      9.742988      1.926801
  H      -3.865270     10.154579      2.118755
  H      -6.059255      9.350634      2.964263
  H      -6.369667      6.936442      3.538263
  H      -2.472513      5.964095      4.982085
  H      -2.262696      6.181703      2.490563
  H     -11.475387     -3.112034      5.122784
  H     -10.779199     -2.238721      6.504339
  H     -10.758314     -4.022025      6.479910
  H      -9.174367     -3.993967      4.529634
  H      -8.487049     -3.121829      5.903017
  H     -10.192121     -2.677224      2.602153
  H     -10.046147     -0.596343      1.248987
  H      -8.944849      1.437551      2.199037
  H      -6.762618      2.830832      6.611145
  H      -7.967484     -0.772364      5.758954
  N      -2.539882      1.905446      3.287376
  N      -2.833983      1.533753      2.063259
  H      -3.719263      0.993437      2.010484
  H      -2.052151      1.153684      1.528266
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.548531481106
  N      -2.140328      0.642172      6.012496
  Mo     -3.081099      2.232143      4.938755
  N      -4.739972      2.544039      6.286706
  C      -4.514700      3.398066      7.456624
  C      -3.562866      2.767301      8.464850
  N      -2.213683      2.611454      7.929615
  C      -1.513069      1.378973      8.253971
  C      -1.092613      0.588631      6.994191
  C      -1.427926      3.835018      7.877023
  C      -0.894222      4.155302      6.464366
  N      -1.928692      3.937339      5.488276
  H      -0.180820      1.030548      6.558817
  H      -0.856637     -0.453689      7.270378
  H      -0.618274      1.570815      8.876195
  H      -2.189344      0.742563      8.842866
  H      -0.529407      5.196589      6.434578
  H      -0.043041      3.498095      6.224713
  H      -2.072451      4.670063      8.189793
  H      -0.577577      3.799253      8.584841
  H      -5.476084      3.598121      7.959487
  H      -4.121227      4.380954      7.142286
  H      -3.946297      1.771267      8.725398
  H      -3.569261      3.378520      9.391871
  C      -4.725478     -3.966733      8.611194
  C      -6.012563     -3.687850      7.822411
  C      -5.749522     -3.483374      6.351445
  C      -5.887402     -4.535138      5.435996
  C      -5.649563     -4.337384      4.072726
  C      -5.256480     -3.086017      3.605939
  C      -5.077717     -2.029317      4.510207
  C      -4.641646     -0.702187      3.979969
  O      -4.950933     -0.348321      2.834306
  N      -3.861254      0.097640      4.785668
  C      -2.918805     -0.344607      5.631098
  C      -5.334932     -2.235044      5.872687
  C      -1.604911      8.553508      0.113349
  C      -1.620587      8.693696      1.642199
  C      -2.921177      8.222285      2.243061
  C      -3.997963      9.101885      2.412175
  C      -5.226303      8.645508      2.897033
  C      -5.399504      7.300730      3.217248
  C      -4.325465      6.410260      3.083117
  C      -4.562031      4.957795      3.393150
  O      -5.531825      4.372016      2.917746
  N      -3.665290      4.302776      4.215939
  C      -2.653055      4.861423      4.890867
  C      -3.097435      6.878008      2.597514
  C     -10.596857     -3.141909      5.781568
  C      -9.245740     -3.071508      5.054546
  C      -9.109313     -1.817279      4.226719
  C      -9.706887     -1.723770      2.961348
  C      -9.659183     -0.531668      2.234756
  C      -9.031750      0.593054      2.770793
  C      -8.397396      0.507448      4.015717
  C      -7.759125      1.726760      4.618294
  O      -8.402131      2.786491      4.689322
  N      -6.449787      1.560638      5.008133
  C      -6.022806      2.336252      5.977770
  C      -8.429517     -0.699530      4.724584
  H      -4.226542     -4.872516      8.237343
  H      -4.017510     -3.130754      8.511368
  H      -4.937921     -4.107454      9.680810
  H      -6.713895     -4.525486      7.955244
  H      -6.505908     -2.792104      8.232304
  H      -6.210733     -5.515478      5.793714
  H      -5.781322     -5.163453      3.371630
  H      -5.090342     -2.905166      2.542771
  H      -2.780768     -1.397700      5.921935
  H      -5.256010     -1.394619      6.566223
  H      -0.649031      8.899930     -0.305053
  H      -1.751056      7.505231     -0.184945
  H      -2.413380      9.144739     -0.341335
  H      -0.786708      8.114681      2.070790
  H      -1.451825      9.746820      1.917008
  H      -3.873288     10.156183      2.153002
  H      -6.055848      9.343800      3.019657
  H      -6.360146      6.923614      3.569906
  H      -2.454250      5.942288      4.954863
  H      -2.268661      6.179101      2.458083
  H     -11.430102     -3.128498      5.062050
  H     -10.724311     -2.279087      6.453527
  H     -10.675964     -4.059995      6.383521
  H      -9.127585     -3.957175      4.408037
  H      -8.429360     -3.111305      5.792488
  H     -10.217319     -2.595757      2.543667
  H     -10.122098     -0.477392      1.247757
  H      -9.013275      1.538555      2.227313
  H      -6.764922      2.859554      6.610106
  H      -7.926330     -0.761666      5.693180
  N      -2.552722      1.862203      3.288103
  N      -2.843103      1.481691      2.066356
  H      -3.729626      0.946018      2.018725
  H      -2.061114      1.090798      1.539370
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.548750121350
  N      -2.153438      0.634924      6.024723
  Mo     -3.088982      2.215958      4.934746
  N      -4.739879      2.553463      6.285244
  C      -4.510308      3.412319      7.450565
  C      -3.559771      2.783865      8.461932
  N      -2.213238      2.616181      7.925334
  C      -1.518154      1.382882      8.258195
  C      -1.101717      0.583643      7.002533
  C      -1.421011      3.834812      7.860510
  C      -0.888787      4.138011      6.443504
  N      -1.928067      3.919956      5.472433
  H      -0.189721      1.019981      6.562542
  H      -0.870264     -0.458518      7.283934
  H      -0.624253      1.574823      8.880994
  H      -2.198518      0.751828      8.847649
  H      -0.514954      5.175713      6.404023
  H      -0.044603      3.471002      6.207129
  H      -2.061033      4.676367      8.164574
  H      -0.570209      3.802225      8.567626
  H      -5.470186      3.617509      7.954066
  H      -4.114393      4.392390      7.130302
  H      -3.949755      1.792749      8.731584
  H      -3.562000      3.403204      9.383578
  C      -4.716414     -3.986424      8.653284
  C      -6.001060     -3.690631      7.866927
  C      -5.737609     -3.496768      6.395254
  C      -5.866775     -4.556721      5.488430
  C      -5.634159     -4.366330      4.123149
  C      -5.253428     -3.115035      3.646236
  C      -5.079708     -2.051683      4.542688
  C      -4.651328     -0.725935      4.004406
  O      -4.961521     -0.381024      2.856039
  N      -3.878564      0.082429      4.808137
  C      -2.932465     -0.353624      5.652699
  C      -5.332967     -2.250183      5.906745
  C      -1.628855      8.565833      0.110906
  C      -1.634471      8.696076      1.640695
  C      -2.930045      8.218354      2.247043
  C      -4.005366      9.096057      2.435309
  C      -5.229739      8.634175      2.925192
  C      -5.400339      7.285893      3.231743
  C      -4.327383      6.397248      3.078384
  C      -4.559534      4.941155      3.375444
  O      -5.526932      4.356333      2.895071
  N      -3.663995      4.284848      4.199083
  C      -2.648446      4.843123      4.871065
  C      -3.103320      6.870194      2.587636
  C     -10.539519     -3.162457      5.715838
  C      -9.203385     -3.056660      4.969227
  C      -9.098836     -1.781753      4.169752
  C      -9.736052     -1.659393      2.926052
  C      -9.721826     -0.447399      2.231536
  C      -9.086984      0.667789      2.778606
  C      -8.410846      0.553397      3.999754
  C      -7.761591      1.760101      4.615113
  O      -8.396147      2.821660      4.701053
  N      -6.454892      1.578941      5.005834
  C      -6.023136      2.352482      5.975812
  C      -8.412604     -0.672037      4.676429
  H      -4.231381     -4.900169      8.280738
  H      -3.996811     -3.160452      8.548346
  H      -4.927562     -4.121582      9.723815
  H      -6.715502     -4.516260      8.005583
  H      -6.477331     -2.785200      8.274475
  H      -6.180910     -5.537262      5.852978
  H      -5.761436     -5.197968      3.428190
  H      -5.091809     -2.940517      2.581103
  H      -2.789164     -1.404633      5.949173
  H      -5.258286     -1.404987      6.594264
  H      -0.676630      8.916640     -0.312030
  H      -1.775197      7.519280     -0.192841
  H      -2.441667      9.158066     -0.333579
  H      -0.796663      8.115712      2.058780
  H      -1.465586      9.747632      1.920692
  H      -3.882723     10.153126      2.187264
  H      -6.058287      9.331032      3.062803
  H      -6.357970      6.905066      3.588883
  H      -2.445235      5.923579      4.928125
  H      -2.275313      6.172939      2.434850
  H     -11.383458     -3.147353      5.011580
  H     -10.667116     -2.316097      6.406339
  H     -10.595424     -4.093194      6.299056
  H      -9.086672     -3.925004      4.300571
  H      -8.374830     -3.101956      5.690941
  H     -10.253409     -2.523593      2.500952
  H     -10.218352     -0.369648      1.261672
  H      -9.094533      1.628455      2.261804
  H      -6.764284      2.878784      6.607643
  H      -7.877108     -0.756715      5.626248
  N      -2.558166      1.825574      3.289632
  N      -2.848190      1.436226      2.070120
  H      -3.738169      0.903814      2.028675
  H      -2.066243      1.039022      1.547073
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.548997752418
  N      -2.167953      0.626402      6.042829
  Mo     -3.097663      2.199503      4.939740
  N      -4.736786      2.563660      6.294059
  C      -4.502033      3.425979      7.456205
  C      -3.551542      2.798168      8.468558
  N      -2.209195      2.617971      7.927009
  C      -1.520306      1.382849      8.267621
  C      -1.110236      0.575999      7.014671
  C      -1.409140      3.830987      7.850141
  C      -0.882514      4.118972      6.427286
  N      -1.929176      3.901696      5.463463
  H      -0.199405      1.007942      6.568593
  H      -0.882886     -0.466208      7.299926
  H      -0.626569      1.574174      8.890259
  H      -2.204390      0.757071      8.857862
  H      -0.500293      5.153114      6.377677
  H      -0.046196      3.442101      6.192186
  H      -2.042212      4.679288      8.149603
  H      -0.555622      3.797708      8.553504
  H      -5.459878      3.634592      7.961547
  H      -4.103802      4.403561      7.130679
  H      -3.948920      1.812221      8.746508
  H      -3.546444      3.424275      9.385568
  C      -4.720415     -4.010816      8.700318
  C      -6.000099     -3.685535      7.917444
  C      -5.736788     -3.504662      6.444842
  C      -5.864858     -4.572184      5.546794
  C      -5.641039     -4.389679      4.178826
  C      -5.267986     -3.140219      3.691025
  C      -5.089462     -2.071816      4.580056
  C      -4.665496     -0.746966      4.034634
  O      -4.975783     -0.408308      2.884724
  N      -3.900709      0.068357      4.840348
  C      -2.949895     -0.363370      5.681448
  C      -5.337064     -2.262426      5.945646
  C      -1.673880      8.562113      0.088815
  C      -1.658870      8.687548      1.619037
  C      -2.945919      8.206664      2.241735
  C      -4.017214      9.084066      2.454158
  C      -5.235179      8.619198      2.958303
  C      -5.403310      7.268416      3.255867
  C      -4.333758      6.380193      3.079218
  C      -4.561584      4.921170      3.366977
  O      -5.528256      4.336571      2.885734
  N      -3.665485      4.264547      4.190701
  C      -2.645853      4.823626      4.858349
  C      -3.116426      6.855813      2.573413
  C     -10.438928     -3.191502      5.632911
  C      -9.128738     -3.038797      4.850098
  C      -9.069649     -1.736225      4.091926
  C      -9.752039     -1.579565      2.876679
  C      -9.776095     -0.344795      2.225193
  C      -9.136647      0.759568      2.788984
  C      -8.415956      0.612489      3.979893
  C      -7.758364      1.804267      4.615115
  O      -8.385766      2.866882      4.722202
  N      -6.457970      1.603532      5.011534
  C      -6.021126      2.372280      5.983365
  C      -8.379498     -0.635325      4.611845
  H      -4.259288     -4.937261      8.328622
  H      -3.981074     -3.202193      8.589935
  H      -4.931064     -4.138651      9.771960
  H      -6.735820     -4.491645      8.060958
  H      -6.450272     -2.766316      8.322869
  H      -6.174325     -5.551367      5.918902
  H      -5.771160     -5.225708      3.489772
  H      -5.115496     -2.971677      2.623496
  H      -2.799601     -1.412598      5.981059
  H      -5.260356     -1.412573      6.626706
  H      -0.727808      8.915092     -0.346465
  H      -1.823185      7.516274     -0.214807
  H      -2.493246      9.154242     -0.342407
  H      -0.815223      8.106547      2.023268
  H      -1.487404      9.738538      1.898377
  H      -3.896689     10.143178      2.213551
  H      -6.060925      9.315836      3.114211
  H      -6.356263      6.886100      3.624646
  H      -2.438659      5.903639      4.908207
  H      -2.292147      6.158337      2.402969
  H     -11.304130     -3.169749      4.955604
  H     -10.559219     -2.369843      6.353844
  H     -10.460576     -4.140825      6.187083
  H      -9.020992     -3.881866      4.148551
  H      -8.277818     -3.094361      5.544571
  H     -10.273895     -2.435170      2.439596
  H     -10.308577     -0.240380      1.277060
  H      -9.174103      1.737384      2.307972
  H      -6.760934      2.900774      6.615690
  H      -7.807237     -0.745503      5.536374
  N      -2.566826      1.791572      3.298416
  N      -2.861802      1.392746      2.081985
  H      -3.758886      0.867881      2.047978
  H      -2.080636      0.982085      1.564006
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.549253977529
  N      -2.175853      0.624148      6.058966
  Mo     -3.103762      2.189329      4.944114
  N      -4.736581      2.573463      6.300548
  C      -4.498268      3.439492      7.459650
  C      -3.547825      2.813986      8.474051
  N      -2.207008      2.627165      7.929757
  C      -1.519307      1.393112      8.277215
  C      -1.113643      0.578619      7.027366
  C      -1.404404      3.837677      7.842442
  C      -0.881735      4.113346      6.415247
  N      -1.932462      3.892412      5.455927
  H      -0.204400      1.007649      6.575133
  H      -0.886266     -0.462093      7.317916
  H      -0.623980      1.587315      8.897266
  H      -2.203242      0.771717      8.872383
  H      -0.496554      5.145843      6.356285
  H      -0.048582      3.431456      6.183173
  H      -2.034586      4.689721      8.137853
  H      -0.548604      3.806582      8.543458
  H      -5.455554      3.651613      7.965063
  H      -4.098004      4.414653      7.129212
  H      -3.948088      1.830805      8.757484
  H      -3.538831      3.444633      9.388196
  C      -4.701751     -4.052827      8.729453
  C      -5.979394     -3.707975      7.951724
  C      -5.719474     -3.527024      6.478378
  C      -5.845887     -4.596369      5.581509
  C      -5.628033     -4.413592      4.212848
  C      -5.262785     -3.162552      3.722440
  C      -5.084695     -2.092587      4.609536
  C      -4.670246     -0.764866      4.060145
  O      -4.982703     -0.430799      2.909951
  N      -3.912436      0.057616      4.866587
  C      -2.959036     -0.368322      5.706841
  C      -5.326695     -2.283538      5.976183
  C      -1.686089      8.550465      0.083208
  C      -1.671048      8.677807      1.613381
  C      -2.956244      8.194066      2.236888
  C      -4.028057      9.069830      2.454279
  C      -5.244270      8.602388      2.959812
  C      -5.410375      7.250633      3.254088
  C      -4.340369      6.364028      3.072241
  C      -4.564949      4.903817      3.356732
  O      -5.527764      4.316505      2.871865
  N      -3.668655      4.249376      4.181625
  C      -2.648457      4.811716      4.846828
  C      -3.124819      6.842158      2.564806
  C     -10.390961     -3.204815      5.568185
  C      -9.097619     -3.016522      4.765920
  C      -9.066502     -1.694280      4.040740
  C      -9.781149     -1.510833      2.847837
  C      -9.832505     -0.258772      2.230671
  C      -9.186613      0.835219      2.806749
  C      -8.431953      0.661875      3.973343
  C      -7.764304      1.841570      4.620468
  O      -8.384168      2.906390      4.737759
  N      -6.464007      1.627885      5.015479
  C      -6.022071      2.391705      5.988362
  C      -8.370750     -0.601952      4.571123
  H      -4.254682     -4.984658      8.353802
  H      -3.951914     -3.254050      8.618924
  H      -4.911039     -4.181066      9.801347
  H      -6.726226     -4.503994      8.094461
  H      -6.415600     -2.783475      8.360444
  H      -6.150237     -5.576836      5.955420
  H      -5.758394     -5.250525      3.524497
  H      -5.117013     -2.993341      2.654643
  H      -2.803956     -1.415568      6.010928
  H      -5.249758     -1.432650      6.656415
  H      -0.741321      8.905834     -0.352748
  H      -1.832035      7.503507     -0.218951
  H      -2.507639      9.139315     -0.348236
  H      -0.825497      8.099657      2.017637
  H      -1.502945      9.729907      1.890898
  H      -3.909157     10.129765      2.216735
  H      -6.070335      9.297838      3.119504
  H      -6.362131      6.866850      3.624368
  H      -2.440400      5.891821      4.890796
  H      -2.300270      6.145415      2.391273
  H     -11.268237     -3.177862      4.908522
  H     -10.507548     -2.402606      6.309818
  H     -10.391370     -4.167669      6.099350
  H      -8.995586     -3.839974      4.041579
  H      -8.234776     -3.080837      5.442343
  H     -10.308537     -2.358394      2.401894
  H     -10.391862     -0.133166      1.300136
  H      -9.244574      1.826113      2.353683
  H      -6.758874      2.923586      6.621796
  H      -7.772890     -0.731273      5.476343
  N      -2.575901      1.771598      3.305395
  N      -2.876471      1.367927      2.091672
  H      -3.776965      0.847723      2.061261
  H      -2.096384      0.950700      1.575573
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.549567251692
  N      -2.184576      0.622854      6.079297
  Mo     -3.111442      2.186443      4.961688
  N      -4.735519      2.584339      6.324634
  C      -4.492045      3.451485      7.483836
  C      -3.538709      2.825816      8.495757
  N      -2.200036      2.635079      7.942058
  C      -1.512000      1.401277      8.292514
  C      -1.115999      0.581537      7.042935
  C      -1.394730      3.843534      7.845885
  C      -0.884924      4.116159      6.411952
  N      -1.942906      3.890124      5.460439
  H      -0.211144      1.010485      6.580905
  H      -0.883989     -0.456849      7.337145
  H      -0.609969      1.597451      8.904583
  H      -2.191519      0.785191      8.899245
  H      -0.503930      5.149713      6.343683
  H      -0.051734      3.434499      6.177756
  H      -2.017838      4.697869      8.151390
  H      -0.530016      3.805213      8.536691
  H      -5.449031      3.664383      7.989965
  H      -4.089816      4.424670      7.149931
  H      -3.938441      1.842997      8.780771
  H      -3.520661      3.455690      9.410562
  C      -4.690400     -4.094744      8.752693
  C      -5.966042     -3.733479      7.980250
  C      -5.712969     -3.547257      6.505387
  C      -5.846024     -4.614807      5.606225
  C      -5.635694     -4.428058      4.237984
  C      -5.272408     -3.175431      3.747859
  C      -5.087327     -2.106814      4.635088
  C      -4.680988     -0.771876      4.084111
  O      -4.996108     -0.434863      2.937506
  N      -3.928682      0.053449      4.899265
  C      -2.973687     -0.371626      5.736102
  C      -5.322980     -2.301167      6.002148
  C      -1.689154      8.511987      0.066658
  C      -1.682212      8.652240      1.595961
  C      -2.968766      8.170650      2.218533
  C      -4.042390      9.046736      2.429143
  C      -5.258891      8.581403      2.936174
  C      -5.424085      7.231162      3.239503
  C      -4.352913      6.344139      3.064102
  C      -4.576101      4.885249      3.356955
  O      -5.538840      4.293817      2.876807
  N      -3.679271      4.236948      4.184664
  C      -2.660637      4.806100      4.846632
  C      -3.137460      6.820621      2.554180
  C     -10.304565     -3.231247      5.504793
  C      -9.045188     -3.000755      4.656487
  C      -9.050975     -1.652304      3.980039
  C      -9.802658     -1.435359      2.815721
  C      -9.882508     -0.163517      2.242472
  C      -9.229709      0.916577      2.835682
  C      -8.440425      0.712409      3.973597
  C      -7.767702      1.881036      4.636352
  O      -8.383591      2.949702      4.757234
  N      -6.467554      1.656800      5.036593
  C      -6.023405      2.413213      6.011527
  C      -8.349445     -0.570993      4.525774
  H      -4.256092     -5.031399      8.373189
  H      -3.931813     -3.304792      8.644047
  H      -4.900344     -4.224415      9.824463
  H      -6.722562     -4.521510      8.117566
  H      -6.394205     -2.806068      8.392266
  H      -6.150559     -5.596001      5.981333
  H      -5.773272     -5.262938      3.548127
  H      -5.137172     -2.999974      2.681611
  H      -2.814125     -1.418235      6.039916
  H      -5.240321     -1.450311      6.682765
  H      -0.743013      8.866989     -0.367574
  H      -1.829239      7.461169     -0.227108
  H      -2.510638      9.094402     -0.374522
  H      -0.836745      8.080207      2.009786
  H      -1.520093      9.708097      1.864220
  H      -3.924170     10.105826      2.185663
  H      -6.086033      9.277432      3.090074
  H      -6.376472      6.849873      3.611558
  H      -2.454360      5.886620      4.885428
  H      -2.312871      6.121772      2.386046
  H     -11.211130     -3.185231      4.884210
  H     -10.396596     -2.459880      6.282859
  H     -10.276679     -4.215271      5.997649
  H      -8.969557     -3.795189      3.897087
  H      -8.155696     -3.086966      5.295585
  H     -10.335369     -2.272731      2.356345
  H     -10.469073     -0.013047      1.332607
  H      -9.308357      1.922489      2.418027
  H      -6.754630      2.948096      6.648488
  H      -7.726223     -0.720229      5.408434
  N      -2.597956      1.772442      3.319466
  N      -2.917027      1.375150      2.106415
  H      -3.819427      0.855740      2.075514
  H      -2.140353      0.957660      1.582844
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.549899795719
  N      -2.194725      0.616928      6.092271
  Mo     -3.119470      2.172492      4.961424
  N      -4.737297      2.591733      6.327795
  C      -4.487524      3.461575      7.482950
  C      -3.534352      2.838032      8.495224
  N      -2.197827      2.641550      7.941252
  C      -1.511348      1.408910      8.296516
  C      -1.122887      0.579512      7.051625
  C      -1.392003      3.847923      7.832192
  C      -0.884754      4.106286      6.395900
  N      -1.944594      3.875702      5.448152
  H      -0.218884      1.002571      6.583077
  H      -0.892360     -0.457751      7.351647
  H      -0.606269      1.606335      8.902978
  H      -2.189675      0.799053      8.910483
  H      -0.500178      5.137743      6.318200
  H      -0.054577      3.419931      6.165656
  H      -2.013717      4.705549      8.130679
  H      -0.525877      3.816318      8.521256
  H      -5.442378      3.680321      7.990079
  H      -4.083212      4.432116      7.144185
  H      -3.935204      1.857310      8.785816
  H      -3.513666      3.472447      9.406733
  C      -4.683118     -4.121502      8.782180
  C      -5.957189     -3.756458      8.009195
  C      -5.701288     -3.570495      6.535548
  C      -5.816730     -4.642230      5.639236
  C      -5.605543     -4.456127      4.271268
  C      -5.258131     -3.199807      3.779170
  C      -5.088470     -2.127110      4.664293
  C      -4.692748     -0.790973      4.110709
  O      -5.011370     -0.460078      2.963494
  N      -3.943323      0.040696      4.921035
  C      -2.985160     -0.378994      5.758366
  C      -5.325213     -2.320741      6.031058
  C      -1.695406      8.513084      0.070584
  C      -1.692660      8.651182      1.600115
  C      -2.978283      8.163014      2.218479
  C      -4.054348      9.035131      2.432706
  C      -5.269400      8.564159      2.937098
  C      -5.430735      7.212055      3.233966
  C      -4.357141      6.328714      3.053842
  C      -4.576178      4.868152      3.341100
  O      -5.534958      4.275482      2.854477
  N      -3.680338      4.220482      4.170359
  C      -2.661149      4.790230      4.829779
  C      -3.142877      6.810832      2.547254
  C     -10.253395     -3.237243      5.448065
  C      -9.012478     -2.973697      4.583149
  C      -9.045965     -1.610407      3.937655
  C      -9.828710     -1.373421      2.797211
  C      -9.934960     -0.088884      2.255357
  C      -9.277039      0.983449      2.857095
  C      -8.456985      0.759447      3.970338
  C      -7.777049      1.917537      4.642113
  O      -8.384007      2.990561      4.771101
  N      -6.476569      1.681181      5.038026
  C      -6.026265      2.431974      6.014831
  C      -8.340827     -0.535650      4.490736
  H      -4.250326     -5.058726      8.402481
  H      -3.922712     -3.332980      8.674275
  H      -4.893858     -4.251375      9.853526
  H      -6.716274     -4.542135      8.144970
  H      -6.383230     -2.828036      8.420823
  H      -6.109050     -5.626180      6.016284
  H      -5.730769     -5.294175      3.583133
  H      -5.124074     -3.024228      2.712514
  H      -2.824551     -1.423488      6.068521
  H      -5.255272     -1.468030      6.710494
  H      -0.749906      8.872935     -0.360534
  H      -1.830265      7.462157     -0.226024
  H      -2.518567      9.092860     -0.371387
  H      -0.845377      8.082180      2.014861
  H      -1.535623      9.707236      1.871304
  H      -3.939056     10.095626      2.194462
  H      -6.098376      9.257168      3.094210
  H      -6.381976      6.826453      3.604068
  H      -2.452317      5.870526      4.862503
  H      -2.315675      6.115215      2.376886
  H     -11.171034     -3.188222      4.845065
  H     -10.339938     -2.484234      6.244133
  H     -10.205892     -4.231188      5.918533
  H      -8.942407     -3.750248      3.804974
  H      -8.110981     -3.065105      5.204450
  H     -10.365423     -2.204982      2.332077
  H     -10.545712      0.077041      1.363942
  H      -9.374984      1.998437      2.465533
  H      -6.752643      2.973700      6.651308
  H      -7.693028     -0.699628      5.354402
  N      -2.611284      1.742448      3.321130
  N      -2.931549      1.344169      2.108917
  H      -3.835450      0.829946      2.079925
  H      -2.158542      0.918406      1.589375
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.550168699593
  N      -2.205942      0.614208      6.108969
  Mo     -3.135179      2.168552      4.975156
  N      -4.747403      2.598768      6.354158
  C      -4.483275      3.465261      7.505926
  C      -3.527093      2.840570      8.510283
  N      -2.192399      2.646274      7.956015
  C      -1.504803      1.414814      8.303521
  C      -1.130927      0.579126      7.060740
  C      -1.391565      3.853761      7.835113
  C      -0.895729      4.112110      6.397928
  N      -1.956108      3.872095      5.455966
  H      -0.228827      0.997241      6.584488
  H      -0.897669     -0.456924      7.361889
  H      -0.591142      1.609529      8.895727
  H      -2.176084      0.810859      8.930541
  H      -0.517237      5.145476      6.317042
  H      -0.061686      3.432928      6.161662
  H      -2.011743      4.709694      8.139651
  H      -0.517826      3.829418      8.513887
  H      -5.432561      3.692973      8.018221
  H      -4.076530      4.434009      7.165194
  H      -3.922036      1.857933      8.803227
  H      -3.504547      3.475348      9.421298
  C      -4.684369     -4.160041      8.784880
  C      -5.965207     -3.815141      8.013692
  C      -5.707038     -3.606033      6.543299
  C      -5.786897     -4.672122      5.636795
  C      -5.562833     -4.471642      4.273001
  C      -5.236488     -3.203908      3.796798
  C      -5.103546     -2.133932      4.692434
  C      -4.719950     -0.794510      4.148517
  O      -5.051597     -0.463225      3.004603
  N      -3.962705      0.037569      4.944938
  C      -2.997085     -0.380232      5.780334
  C      -5.352778     -2.341290      6.056305
  C      -1.694157      8.484331      0.051112
  C      -1.695116      8.633752      1.579269
  C      -2.982420      8.149970      2.197086
  C      -4.058057      9.023300      2.400300
  C      -5.273898      8.556494      2.904485
  C      -5.435931      7.207094      3.211221
  C      -4.362129      6.322419      3.041382
  C      -4.584961      4.865789      3.342071
  O      -5.539178      4.271818      2.845945
  N      -3.691980      4.219291      4.176092
  C      -2.673858      4.786266      4.832418
  C      -3.146579      6.800438      2.536638
  C     -10.191350     -3.247184      5.414044
  C      -8.976978     -2.946650      4.521698
  C      -9.041970     -1.567240      3.913215
  C      -9.845872     -1.314490      2.791926
  C      -9.969041     -0.021526      2.275819
  C      -9.307596      1.043630      2.886623
  C      -8.472747      0.804410      3.985393
  C      -7.788913      1.954681      4.660264
  O      -8.378149      3.042227      4.779716
  N      -6.491091      1.708935      5.058217
  C      -6.038158      2.452029      6.042566
  C      -8.338888     -0.498850      4.479230
  H      -4.228203     -5.082406      8.396802
  H      -3.942292     -3.353971      8.686071
  H      -4.892155     -4.304084      9.854535
  H      -6.704584     -4.620471      8.141156
  H      -6.415064     -2.902033      8.434920
  H      -6.057257     -5.664615      6.004241
  H      -5.657951     -5.307316      3.578173
  H      -5.092939     -3.015467      2.731818
  H      -2.840882     -1.423570      6.094832
  H      -5.314054     -1.494364      6.745043
  H      -0.747155      8.839710     -0.378691
  H      -1.830505      7.433092     -0.241308
  H      -2.514406      9.063709     -0.398023
  H      -0.849092      8.067927      2.002061
  H      -1.537096      9.690395      1.847231
  H      -3.942205     10.081218      2.152993
  H      -6.102622      9.250163      3.053542
  H      -6.387439      6.823638      3.580534
  H      -2.462078      5.866134      4.860775
  H      -2.318710      6.105251      2.373438
  H     -11.127669     -3.185880      4.838899
  H     -10.260826     -2.519302      6.237252
  H     -10.122201     -4.255259      5.852808
  H      -8.916455     -3.702717      3.720859
  H      -8.056623     -3.045755      5.116996
  H     -10.379437     -2.142816      2.318022
  H     -10.589766      0.155343      1.396120
  H      -9.413183      2.063077      2.515135
  H      -6.757904      3.007390      6.673218
  H      -7.675120     -0.677075      5.331239
  N      -2.636217      1.729156      3.330047
  N      -2.948822      1.345386      2.114734
  H      -3.850146      0.840063      2.082048
  H      -2.186016      0.904674      1.601756
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.550515800872
  N      -2.212845      0.603036      6.121192
  Mo     -3.134822      2.152128      4.975874
  N      -4.741674      2.602075      6.352381
  C      -4.477000      3.470547      7.503926
  C      -3.522868      2.844901      8.511394
  N      -2.188649      2.643933      7.955711
  C      -1.503832      1.412195      8.311471
  C      -1.133993      0.569557      7.070936
  C      -1.384356      3.848661      7.827940
  C      -0.889378      4.096257      6.386690
  N      -1.952687      3.854879      5.446183
  H      -0.232304      0.984254      6.590324
  H      -0.903300     -0.465992      7.376539
  H      -0.589108      1.609092      8.902789
  H      -2.176262      0.812559      8.941970
  H      -0.507232      5.127775      6.297934
  H      -0.058178      3.411374      6.155236
  H      -2.002065      4.708529      8.127938
  H      -0.510078      3.824059      8.507012
  H      -5.426940      3.699715      8.015314
  H      -4.067576      4.437789      7.160969
  H      -3.923159      1.865000      8.806173
  H      -3.497411      3.481422      9.421543
  C      -4.697648     -4.162280      8.823550
  C      -5.971381     -3.804720      8.046538
  C      -5.707553     -3.610501      6.575363
  C      -5.783882     -4.685203      5.678236
  C      -5.556297     -4.495937      4.313423
  C      -5.230957     -3.231806      3.826617
  C      -5.100791     -2.154592      4.713565
  C      -4.720653     -0.814730      4.162780
  O      -5.051019     -0.487329      3.017873
  N      -3.971979      0.023315      4.964146
  C      -3.007377     -0.392065      5.800076
  C      -5.352975     -2.351402      6.077552
  C      -1.722705      8.497665      0.045268
  C      -1.715668      8.637672      1.574207
  C      -2.996827      8.143083      2.197662
  C      -4.075184      9.010194      2.416806
  C      -5.286096      8.533535      2.925591
  C      -5.440469      7.180560      3.221705
  C      -4.363857      6.302003      3.036628
  C      -4.578306      4.841267      3.325799
  O      -5.530240      4.245506      2.828841
  N      -3.685946      4.196440      4.161714
  C      -2.667575      4.766622      4.818150
  C      -3.153666      6.789759      2.526379
  C     -10.112714     -3.256126      5.353846
  C      -8.927174     -2.920111      4.436999
  C      -9.025634     -1.528774      3.861956
  C      -9.867640     -1.258854      2.772423
  C     -10.021911      0.044773      2.291866
  C      -9.352845      1.102847      2.906627
  C      -8.479753      0.847826      3.971730
  C      -7.786123      1.989240      4.653021
  O      -8.370222      3.077382      4.783546
  N      -6.491085      1.729079      5.052625
  C      -6.033009      2.466696      6.036653
  C      -8.317106     -0.465098      4.430002
  H      -4.254359     -5.094004      8.442950
  H      -3.943590     -3.367162      8.721149
  H      -4.910863     -4.296712      9.893830
  H      -6.723858     -4.597425      8.175918
  H      -6.408395     -2.882130      8.459680
  H      -6.054961     -5.675135      6.053551
  H      -5.649501     -5.337593      3.625275
  H      -5.085331     -3.051926      2.761422
  H      -2.848992     -1.434329      6.118379
  H      -5.313114     -1.498227      6.758944
  H      -0.780064      8.861141     -0.388806
  H      -1.854327      7.446843     -0.251166
  H      -2.549101      9.074212     -0.395274
  H      -0.863977      8.074278      1.988019
  H      -1.562848      9.694081      1.845623
  H      -3.965427     10.071127      2.178283
  H      -6.117172      9.222566      3.086654
  H      -6.388226      6.790172      3.595086
  H      -2.454788      5.846281      4.842364
  H      -2.324363      6.098707      2.351171
  H     -11.064772     -3.195629      4.805721
  H     -10.169132     -2.547759      6.194236
  H     -10.018928     -4.271986      5.767704
  H      -8.881150     -3.656720      3.618097
  H      -7.990677     -3.020733      5.005488
  H     -10.408645     -2.081237      2.296262
  H     -10.675338      0.235571      1.437524
  H      -9.482952      2.130755      2.564446
  H      -6.750071      3.023354      6.669775
  H      -7.627624     -0.652789      5.256251
  N      -2.638622      1.700589      3.336062
  N      -2.960586      1.311263      2.122429
  H      -3.865056      0.805116      2.093725
  H      -2.198110      0.875431      1.600236
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.550771059321
  N      -2.214843      0.596065      6.129415
  Mo     -3.133816      2.141806      4.978069
  N      -4.738398      2.601945      6.353292
  C      -4.472414      3.469635      7.505542
  C      -3.518661      2.843037      8.512932
  N      -2.184023      2.641877      7.957809
  C      -1.498848      1.410925      8.315734
  C      -1.133136      0.564623      7.076287
  C      -1.380736      3.846732      7.825734
  C      -0.890244      4.092857      6.382184
  N      -1.954593      3.846997      5.443683
  H      -0.233027      0.978601      6.592149
  H      -0.901635     -0.470248      7.383561
  H      -0.582066      1.609585      8.903391
  H      -2.169221      0.813383      8.950455
  H      -0.510694      5.125097      6.290233
  H      -0.057856      3.409459      6.150573
  H      -1.997372      4.706814      8.127390
  H      -0.503970      3.822994      8.501639
  H      -5.421824      3.699324      8.017511
  H      -4.062110      4.436807      7.163074
  H      -3.919733      1.863248      8.806955
  H      -3.493236      3.479038      9.423522
  C      -4.722199     -4.154669      8.845002
  C      -5.991073     -3.800882      8.058417
  C      -5.717265     -3.614674      6.587742
  C      -5.781151     -4.695327      5.696336
  C      -5.534718     -4.514436      4.333966
  C      -5.205240     -3.252451      3.843359
  C      -5.092367     -2.168695      4.724253
  C      -4.715013     -0.828577      4.170338
  O      -5.043391     -0.504509      3.023781
  N      -3.974427      0.013942      4.974481
  C      -3.010100     -0.399375      5.811699
  C      -5.360797     -2.357870      6.085922
  C      -1.727054      8.499816      0.048050
  C      -1.725087      8.637470      1.577151
  C      -3.005469      8.135414      2.196555
  C      -4.088290      8.997057      2.415755
  C      -5.298275      8.513481      2.920664
  C      -5.447177      7.159035      3.212900
  C      -4.366184      6.285899      3.027604
  C      -4.574995      4.823338      3.312453
  O      -5.520743      4.223704      2.808990
  N      -3.684803      4.181826      4.153388
  C      -2.668900      4.755591      4.811178
  C      -3.157052      6.780497      2.521176
  C     -10.041837     -3.270870      5.322799
  C      -8.892215     -2.901434      4.373514
  C      -9.024058     -1.499726      3.832304
  C      -9.903679     -1.215834      2.776459
  C     -10.083653      0.095195      2.327308
  C      -9.400898      1.145991      2.939262
  C      -8.491983      0.878555      3.970976
  C      -7.785463      2.013713      4.649855
  O      -8.359971      3.106503      4.783104
  N      -6.491131      1.743096      5.047806
  C      -6.029693      2.475955      6.033185
  C      -8.306251     -0.441291      4.398784
  H      -4.277210     -5.088712      8.472161
  H      -3.967089     -3.360345      8.742615
  H      -4.941895     -4.283234      9.914798
  H      -6.744489     -4.592842      8.188149
  H      -6.429858     -2.875993      8.464116
  H      -6.054007     -5.684044      6.074614
  H      -5.616422     -5.361413      3.650573
  H      -5.044149     -3.079158      2.779881
  H      -2.850998     -1.440890      6.132260
  H      -5.329744     -1.500277      6.762310
  H      -0.784903      8.868430     -0.383030
  H      -1.852762      7.448674     -0.249992
  H      -2.554988      9.072932     -0.393946
  H      -0.871671      8.077910      1.992452
  H      -1.578585      9.694327      1.850263
  H      -3.982762     10.059191      2.180503
  H      -6.132896      9.198331      3.081854
  H      -6.393960      6.763325      3.583452
  H      -2.456842      5.835447      4.832344
  H      -2.324206      6.093618      2.346172
  H     -11.013369     -3.209618      4.809375
  H     -10.076323     -2.581989      6.180369
  H      -9.922508     -4.294208      5.710500
  H      -8.865965     -3.619820      3.537762
  H      -7.936185     -3.002578      4.908089
  H     -10.453345     -2.033166      2.301401
  H     -10.766256      0.296927      1.498653
  H      -9.548479      2.178908      2.621245
  H      -6.744230      3.035989      6.665895
  H      -7.590850     -0.638376      5.199522
  N      -2.637570      1.685988      3.339881
  N      -2.962349      1.300805      2.126056
  H      -3.870014      0.800103      2.097478
  H      -2.202963      0.859373      1.602783
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.550910336543
  N      -2.207395      0.586440      6.124259
  Mo     -3.122106      2.141241      4.984726
  N      -4.727938      2.589640      6.354370
  C      -4.465399      3.449841      7.514217
  C      -3.511374      2.814632      8.518570
  N      -2.172445      2.622279      7.965292
  C      -1.485412      1.389500      8.315864
  C      -1.121974      0.550982      7.068910
  C      -1.371201      3.829850      7.842635
  C      -0.892197      4.099987      6.395512
  N      -1.958318      3.852344      5.458218
  H      -0.224835      0.972416      6.585361
  H      -0.886060     -0.484801      7.369020
  H      -0.566350      1.587444      8.901537
  H      -2.152083      0.786699      8.949916
  H      -0.526077      5.138192      6.313081
  H      -0.051352      3.429694      6.152632
  H      -1.984792      4.685498      8.165061
  H      -0.487812      3.794136      8.510344
  H      -5.415421      3.674036      8.028589
  H      -4.055022      4.420414      7.181190
  H      -3.912406      1.831522      8.800685
  H      -3.490425      3.440661      9.436254
  C      -4.806804     -4.073015      8.851562
  C      -6.069436     -3.749655      8.041809
  C      -5.775140     -3.580318      6.571271
  C      -5.836135     -4.667739      5.687500
  C      -5.546788     -4.505716      4.329907
  C      -5.184123     -3.254776      3.834462
  C      -5.087003     -2.161861      4.706376
  C      -4.699993     -0.823089      4.148975
  O      -5.022868     -0.495760      3.000997
  N      -3.963654      0.016581      4.961019
  C      -3.005349     -0.404749      5.798748
  C      -5.391136     -2.334416      6.063700
  C      -1.715575      8.512244      0.053717
  C      -1.725005      8.645039      1.582914
  C      -3.007512      8.133722      2.193409
  C      -4.100247      8.987161      2.400054
  C      -5.312114      8.494338      2.895108
  C      -5.452756      7.139133      3.189738
  C      -4.362387      6.274464      3.017544
  C      -4.564294      4.809929      3.301226
  O      -5.503847      4.203887      2.795307
  N      -3.682276      4.176769      4.157594
  C      -2.670648      4.756402      4.820627
  C      -3.151801      6.778168      2.520609
  C      -9.916909     -3.318021      5.347523
  C      -8.838691     -2.919676      4.330357
  C      -9.013793     -1.511966      3.824711
  C      -9.943224     -1.220086      2.815496
  C     -10.152231      0.094779      2.397117
  C      -9.446121      1.140363      2.990306
  C      -8.491776      0.868914      3.978875
  C      -7.769432      2.008686      4.638107
  O      -8.336435      3.107052      4.761172
  N      -6.476833      1.735608      5.040079
  C      -6.018042      2.467774      6.024929
  C      -8.280530     -0.455963      4.378779
  H      -4.344698     -5.006452      8.498623
  H      -4.061050     -3.270209      8.748292
  H      -5.040089     -4.188873      9.920163
  H      -6.809866     -4.553337      8.178001
  H      -6.526417     -2.826252      8.429524
  H      -6.134404     -5.649458      6.067069
  H      -5.620917     -5.360478      3.653842
  H      -4.985907     -3.097942      2.774161
  H      -2.852053     -1.449368      6.114462
  H      -5.361707     -1.469370      6.730904
  H      -0.771834      8.886893     -0.371096
  H      -1.833951      7.460364     -0.245956
  H      -2.543450      9.081917     -0.392722
  H      -0.871351      8.089206      2.002669
  H      -1.586660      9.702521      1.858100
  H      -4.001066     10.050118      2.162973
  H      -6.154715      9.172856      3.046592
  H      -6.400228      6.735666      3.552598
  H      -2.460489      5.836565      4.841321
  H      -2.311380      6.097695      2.354949
  H     -10.922982     -3.259195      4.902975
  H      -9.897120     -2.646307      6.218363
  H      -9.760604     -4.345365      5.705996
  H      -8.858801     -3.622276      3.481576
  H      -7.848455     -3.013321      4.798020
  H     -10.508252     -2.034000      2.352217
  H     -10.875832      0.304330      1.604978
  H      -9.614136      2.176851      2.693302
  H      -6.735032      3.028179      6.655338
  H      -7.536420     -0.658759      5.147639
  N      -2.623359      1.699235      3.346388
  N      -2.952446      1.326156      2.128707
  H      -3.864280      0.829076      2.093999
  H      -2.195647      0.896154      1.586371
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.551239200015
  N      -2.215232      0.586367      6.142820
  Mo     -3.129578      2.133349      4.990238
  N      -4.734093      2.597596      6.361599
  C      -4.467049      3.460093      7.517461
  C      -3.514065      2.827837      8.523152
  N      -2.176178      2.631679      7.972767
  C      -1.490126      1.400739      8.327811
  C      -1.129567      0.554327      7.085906
  C      -1.375957      3.838107      7.841692
  C      -0.898257      4.099331      6.394447
  N      -1.963897      3.845983      5.459311
  H      -0.231903      0.970708      6.599030
  H      -0.895380     -0.480430      7.391136
  H      -0.569853      1.599901      8.910378
  H      -2.156885      0.802976      8.966432
  H      -0.531979      5.136881      6.306328
  H      -0.057600      3.428277      6.154048
  H      -1.989579      4.695225      8.159046
  H      -0.491705      3.808695      8.508037
  H      -5.415761      3.689224      8.031877
  H      -4.055330      4.428684      7.180701
  H      -3.915250      1.846089      8.810085
  H      -3.493284      3.458507      9.437664
  C      -4.807902     -4.114678      8.860133
  C      -6.065362     -3.793810      8.041051
  C      -5.756331     -3.614543      6.576321
  C      -5.788110     -4.700365      5.689906
  C      -5.487312     -4.529924      4.336165
  C      -5.143333     -3.271245      3.847700
  C      -5.073062     -2.179543      4.723625
  C      -4.701046     -0.836845      4.171652
  O      -5.027529     -0.513246      3.023726
  N      -3.971285      0.008591      4.980923
  C      -3.010773     -0.406795      5.821749
  C      -5.386833     -2.360214      6.077714
  C      -1.723559      8.498429      0.039596
  C      -1.730057      8.634078      1.568598
  C      -3.010811      8.122807      2.181485
  C      -4.102260      8.975941      2.390943
  C      -5.312405      8.483134      2.888275
  C      -5.452448      7.128113      3.182361
  C      -4.362750      6.263778      3.007400
  C      -4.563796      4.799809      3.292376
  O      -5.496375      4.191139      2.776002
  N      -3.684524      4.168183      4.152840
  C      -2.674826      4.748180      4.815858
  C      -3.153904      6.767320      2.508249
  C      -9.883803     -3.311809      5.314411
  C      -8.830729     -2.885181      4.281070
  C      -9.027675     -1.468495      3.805171
  C      -9.980704     -1.165024      2.822115
  C     -10.205195      0.155799      2.429355
  C      -9.490461      1.195372      3.022848
  C      -8.513582      0.911844      3.985758
  C      -7.779069      2.042831      4.643199
  O      -8.330191      3.150371      4.763765
  N      -6.489861      1.755726      5.046224
  C      -6.024815      2.485164      6.031751
  C      -8.288190     -0.418144      4.360345
  H      -4.336185     -5.042715      8.505908
  H      -4.066561     -3.306596      8.767875
  H      -5.049215     -4.238188      9.925436
  H      -6.801951     -4.602201      8.165784
  H      -6.531279     -2.874997      8.429323
  H      -6.072917     -5.687442      6.063848
  H      -5.538960     -5.383494      3.657736
  H      -4.938759     -3.107526      2.789040
  H      -2.856480     -1.449281      6.142932
  H      -5.379773     -1.497497      6.748196
  H      -0.781124      8.872453     -0.386963
  H      -1.842496      7.446847     -0.258959
  H      -2.552036      9.067450     -0.406450
  H      -0.875542      8.079555      1.988170
  H      -1.591305      9.691481      1.843130
  H      -4.003602     10.038469      2.153917
  H      -6.154078      9.161238      3.041948
  H      -6.398481      6.724501      3.547011
  H      -2.463594      5.828233      4.832126
  H      -2.314112      6.087627      2.340310
  H     -10.899627     -3.252863      4.893014
  H      -9.850778     -2.655857      6.197307
  H      -9.710742     -4.345321      5.650711
  H      -8.862792     -3.572690      3.419802
  H      -7.830315     -2.980946      4.726332
  H     -10.550391     -1.974903      2.357950
  H     -10.945095      0.374067      1.656412
  H      -9.667016      2.235090      2.745402
  H      -6.737674      3.054689      6.658980
  H      -7.524569     -0.631097      5.109265
  N      -2.627538      1.680879      3.353116
  N      -2.946571      1.305027      2.135306
  H      -3.855416      0.808970      2.097655
  H      -2.188553      0.869824      1.604015
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.551443098506
  N      -2.215231      0.584714      6.152879
  Mo     -3.127061      2.127881      4.993513
  N      -4.734353      2.597135      6.360876
  C      -4.468061      3.459184      7.517030
  C      -3.516954      2.827463      8.524328
  N      -2.177656      2.632930      7.978804
  C      -1.491281      1.403146      8.336134
  C      -1.130055      0.554514      7.096256
  C      -1.379688      3.840385      7.846679
  C      -0.905297      4.104196      6.399133
  N      -1.969923      3.845845      5.464664
  H      -0.232729      0.970651      6.608793
  H      -0.895549     -0.479736      7.403170
  H      -0.571331      1.603713      8.918255
  H      -2.157856      0.806372      8.975667
  H      -0.544222      5.143495      6.311023
  H      -0.061530      3.437478      6.157786
  H      -1.993252      4.696463      8.166917
  H      -0.493583      3.811359      8.510282
  H      -5.417085      3.688067      8.030681
  H      -4.056239      4.428052      7.181293
  H      -3.917867      1.845118      8.809742
  H      -3.499773      3.458122      9.438978
  C      -4.850827     -4.113040      8.862788
  C      -6.097501     -3.798769      8.024053
  C      -5.765339     -3.622186      6.564912
  C      -5.778670     -4.710194      5.680858
  C      -5.453607     -4.542587      4.332316
  C      -5.105671     -3.283927      3.846688
  C      -5.056172     -2.189464      4.720992
  C      -4.687884     -0.844943      4.172000
  O      -5.012596     -0.522398      3.023527
  N      -3.966931      0.003806      4.985301
  C      -3.008413     -0.409652      5.830342
  C      -5.391290     -2.367805      6.069861
  C      -1.712939      8.495468      0.042193
  C      -1.729969      8.630536      1.571223
  C      -3.012454      8.113912      2.175134
  C      -4.108904      8.962316      2.377127
  C      -5.319943      8.464410      2.866390
  C      -5.455962      7.108879      3.159734
  C      -4.361359      6.249308      2.991872
  C      -4.557393      4.784714      3.276695
  O      -5.479109      4.169371      2.748773
  N      -3.683974      4.159325      4.147511
  C      -2.678931      4.743905      4.813054
  C      -3.151582      6.757884      2.500978
  C      -9.799780     -3.320316      5.315388
  C      -8.803603     -2.870613      4.237253
  C      -9.032631     -1.447735      3.795044
  C     -10.027598     -1.135917      2.856779
  C     -10.278739      0.189734      2.496040
  C      -9.548214      1.225129      3.077111
  C      -8.532304      0.934030      3.997021
  C      -7.784496      2.061105      4.644995
  O      -8.322775      3.175405      4.761364
  N      -6.495019      1.764177      5.043640
  C      -6.024836      2.491878      6.028063
  C      -8.281409     -0.400353      4.339652
  H      -4.370482     -5.040047      8.517361
  H      -4.111072     -3.302223      8.779801
  H      -5.107504     -4.235268      9.924578
  H      -6.832453     -4.610009      8.139927
  H      -6.572611     -2.880710      8.403160
  H      -6.067314     -5.697116      6.051729
  H      -5.489555     -5.398236      3.655608
  H      -4.882908     -3.122959      2.791381
  H      -2.854322     -1.451475      6.153189
  H      -5.398692     -1.503221      6.737964
  H      -0.769238      8.873011     -0.377920
  H      -1.826222      7.443579     -0.257687
  H      -2.540555      9.061701     -0.408986
  H      -0.876062      8.079130      1.996125
  H      -1.597052      9.688321      1.847441
  H      -4.013331     10.025158      2.140713
  H      -6.165450      9.138834      3.014415
  H      -6.402390      6.701177      3.518355
  H      -2.469067      5.824356      4.824806
  H      -2.307389      6.081995      2.339323
  H     -10.836044     -3.261979      4.946908
  H      -9.724902     -2.678422      6.206202
  H      -9.603023     -4.357226      5.625458
  H      -8.875159     -3.543914      3.367116
  H      -7.781030     -2.966611      4.630644
  H     -10.609121     -1.942818      2.402357
  H     -11.051429      0.414830      1.757743
  H      -9.743063      2.268017      2.824306
  H      -6.734728      3.067107      6.652991
  H      -7.488652     -0.619246      5.056133
  N      -2.617842      1.674801      3.358931
  N      -2.929924      1.303031      2.138700
  H      -3.840509      0.812151      2.095028
  H      -2.170411      0.862013      1.614851
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.551705059340
  N      -2.211148      0.586153      6.160048
  Mo     -3.121240      2.128033      4.997323
  N      -4.737276      2.591555      6.357049
  C      -4.474407      3.452363      7.514539
  C      -3.526421      2.821247      8.524118
  N      -2.184598      2.631431      7.986101
  C      -1.497353      1.403043      8.345176
  C      -1.130015      0.555472      7.107311
  C      -1.389429      3.841204      7.859853
  C      -0.917751      4.116151      6.414276
  N      -1.980037      3.854239      5.479350
  H      -0.231496      0.971911      6.622679
  H      -0.896558     -0.478763      7.414992
  H      -0.580645      1.604782      8.930891
  H      -2.165629      0.804915      8.981203
  H      -0.565362      5.158745      6.332078
  H      -0.068854      3.457729      6.169071
  H      -2.003340      4.694118      8.187329
  H      -0.501953      3.808778      8.520619
  H      -5.424752      3.678514      8.026298
  H      -4.063425      4.422454      7.181749
  H      -3.925986      1.837097      8.805443
  H      -3.515977      3.450555      9.439733
  C      -4.910967     -4.097350      8.853385
  C      -6.140854     -3.799264      7.983186
  C      -5.774274     -3.624426      6.533016
  C      -5.768902     -4.712633      5.649988
  C      -5.416721     -4.546117      4.307800
  C      -5.062208     -3.287542      3.827566
  C      -5.031992     -2.192415      4.701955
  C      -4.665692     -0.845571      4.158944
  O      -4.986516     -0.522242      3.010152
  N      -3.953369      0.004265      4.978351
  C      -2.999577     -0.409356      5.829814
  C      -5.390764     -2.369845      6.044376
  C      -1.690598      8.490232      0.047097
  C      -1.721397      8.623577      1.576248
  C      -3.007927      8.104012      2.167215
  C      -4.109404      8.948921      2.355741
  C      -5.323101      8.448097      2.833649
  C      -5.457074      7.092844      3.129015
  C      -4.357646      6.236885      2.974082
  C      -4.549021      4.772762      3.262608
  O      -5.457726      4.148440      2.722004
  N      -3.684738      4.157064      4.148482
  C      -2.686099      4.747572      4.817256
  C      -3.145043      6.748369      2.494722
  C      -9.701469     -3.320903      5.362054
  C      -8.788785     -2.868843      4.213993
  C      -9.045253     -1.441368      3.800498
  C     -10.084287     -1.124934      2.912970
  C     -10.358514      0.203443      2.578386
  C      -9.608716      1.236439      3.137838
  C      -8.553146      0.941109      4.011027
  C      -7.789939      2.065901      4.643133
  O      -8.315029      3.187486      4.752816
  N      -6.501091      1.760533      5.038328
  C      -6.027114      2.489429      6.021137
  C      -8.277806     -0.395460      4.325009
  H      -4.412877     -5.020154      8.521865
  H      -4.178060     -3.278830      8.785966
  H      -5.192302     -4.219496      9.909060
  H      -6.869409     -4.618378      8.083480
  H      -6.635105     -2.885027      8.347438
  H      -6.065826     -5.698746      6.014631
  H      -5.437352     -5.401774      3.631100
  H      -4.821568     -3.128333      2.776246
  H      -2.847434     -1.451208      6.152169
  H      -5.412944     -1.504091      6.710667
  H      -0.744012      8.869599     -0.363793
  H      -1.799784      7.438603     -0.255433
  H      -2.515133      9.055856     -0.410451
  H      -0.870373      8.072809      2.007756
  H      -1.592499      9.681167      1.855546
  H      -4.015350     10.011365      2.117849
  H      -6.172244      9.119806      2.971394
  H      -6.405262      6.682781      3.479393
  H      -2.478618      5.828621      4.823344
  H      -2.296380      6.075304      2.344070
  H     -10.762329     -3.254972      5.073330
  H      -9.553898     -2.686000      6.249799
  H      -9.485669     -4.360751      5.648408
  H      -8.930924     -3.533813      3.345716
  H      -7.739211     -2.973659      4.528879
  H     -10.681578     -1.930397      2.477103
  H     -11.164659      0.432334      1.878544
  H      -9.818751      2.280574      2.904903
  H      -6.735868      3.070787      6.641079
  H      -7.452538     -0.617313      5.004434
  N      -2.598063      1.682369      3.363844
  N      -2.896669      1.316616      2.138713
  H      -3.806037      0.827013      2.082871
  H      -2.129767      0.876174      1.627224
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.551951335578
  N      -2.212043      0.588720      6.168258
  Mo     -3.114966      2.131746      5.000142
  N      -4.744278      2.588184      6.347133
  C      -4.487364      3.447912      7.506519
  C      -3.545996      2.816331      8.521166
  N      -2.200186      2.629793      7.994717
  C      -1.514656      1.401940      8.358039
  C      -1.138589      0.554264      7.123721
  C      -1.405917      3.841095      7.878194
  C      -0.932003      4.128194      6.436302
  N      -1.990158      3.865420      5.498011
  H      -0.235704      0.967392      6.644464
  H      -0.910983     -0.480488      7.433651
  H      -0.603062      1.603673      8.950669
  H      -2.187805      0.803465      8.988227
  H      -0.586872      5.173720      6.362347
  H      -0.078031      3.477304      6.188869
  H      -2.020642      4.691180      8.211377
  H      -0.519379      3.803298      8.539307
  H      -5.440510      3.671171      8.013992
  H      -4.075997      4.419099      7.177868
  H      -3.946131      1.830761      8.796947
  H      -3.544791      3.443975      9.437911
  C      -4.982319     -4.077375      8.832643
  C      -6.192447     -3.799385      7.926944
  C      -5.788255     -3.623420      6.487274
  C      -5.763009     -4.709760      5.603360
  C      -5.386342     -4.541300      4.267059
  C      -5.027761     -3.281782      3.794149
  C      -5.013697     -2.188381      4.671679
  C      -4.646149     -0.838323      4.138063
  O      -4.960931     -0.511819      2.989156
  N      -3.941225      0.010662      4.965090
  C      -2.996124     -0.406277      5.826143
  C      -5.395216     -2.367611      6.007441
  C      -1.658191      8.488475      0.051110
  C      -1.703659      8.619108      1.580496
  C      -2.994645      8.096752      2.156973
  C      -4.101198      8.938216      2.330541
  C      -5.317799      8.434665      2.795868
  C      -5.450141      7.079741      3.093432
  C      -4.345967      6.227323      2.952648
  C      -4.532533      4.763816      3.244774
  O      -5.426356      4.129814      2.689753
  N      -3.681088      4.159139      4.149139
  C      -2.689703      4.754852      4.822850
  C      -3.130114      6.741539      2.486251
  C      -9.562274     -3.322653      5.436043
  C      -8.769651     -2.876732      4.200850
  C      -9.058048     -1.446168      3.816734
  C     -10.148601     -1.129768      2.994068
  C     -10.450257      0.199924      2.686598
  C      -9.680018      1.233681      3.214715
  C      -8.577732      0.938183      4.028489
  C      -7.798917      2.063255      4.638529
  O      -8.312263      3.191466      4.739824
  N      -6.509645      1.752431      5.028326
  C      -6.033010      2.486471      6.007482
  C      -8.272060     -0.398771      4.309832
  H      -4.462337     -4.993519      8.516192
  H      -4.259700     -3.248509      8.784305
  H      -5.291977     -4.201778      9.880624
  H      -6.911476     -4.629084      8.007443
  H      -6.710465     -2.891532      8.274854
  H      -6.067601     -5.695597      5.959468
  H      -5.391913     -5.394810      3.587952
  H      -4.774219     -3.122545      2.745720
  H      -2.850927     -1.448797      6.148344
  H      -5.431378     -1.502106      6.673752
  H      -0.708448      8.869781     -0.349495
  H      -1.763345      7.437253     -0.254963
  H      -2.479382      9.054077     -0.412836
  H      -0.855935      8.068031      2.018556
  H      -1.578347      9.676301      1.863793
  H      -4.008406     10.000228      2.091024
  H      -6.170555      9.103733      2.922202
  H      -6.400452      6.667558      3.434596
  H      -2.482901      5.836089      4.822159
  H      -2.276966      6.071195      2.347500
  H     -10.645792     -3.249065      5.257076
  H      -9.317924     -2.689382      6.303671
  H      -9.324383     -4.364290      5.698137
  H      -9.006682     -3.537471      3.350549
  H      -7.694703     -2.991840      4.407586
  H     -10.763945     -1.936447      2.586808
  H     -11.296298      0.429214      2.036235
  H      -9.909811      2.278387      3.004392
  H      -6.741983      3.074482      6.620259
  H      -7.407365     -0.619477      4.940583
  N      -2.572226      1.693235      3.370188
  N      -2.851568      1.331549      2.138845
  H      -3.758962      0.842381      2.066289
  H      -2.073118      0.894288      1.644244
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.552131559391
  N      -2.202042      0.584404      6.177580
  Mo     -3.102023      2.127065      5.006104
  N      -4.737129      2.579473      6.345311
  C      -4.484392      3.438525      7.506681
  C      -3.544974      2.806466      8.523068
  N      -2.196152      2.625174      8.001273
  C      -1.507579      1.399714      8.367773
  C      -1.130043      0.549886      7.135082
  C      -1.405693      3.839686      7.889066
  C      -0.931101      4.132685      6.448033
  N      -1.986696      3.866152      5.507968
  H      -0.226263      0.961579      6.656245
  H      -0.904070     -0.484572      7.446757
  H      -0.596391      1.605489      8.959525
  H      -2.178894      0.801017      8.999753
  H      -0.591916      5.180379      6.376815
  H      -0.072994      3.487051      6.200501
  H      -2.023524      4.686922      8.224084
  H      -0.519962      3.802281      8.551221
  H      -5.439138      3.658971      8.012438
  H      -4.073888      4.411026      7.181072
  H      -3.943793      1.819032      8.793762
  H      -3.549460      3.431129      9.441855
  C      -5.032426     -4.049939      8.840485
  C      -6.225186     -3.797115      7.904803
  C      -5.790320     -3.626160      6.473047
  C      -5.743100     -4.715808      5.594245
  C      -5.335483     -4.552347      4.266416
  C      -4.970697     -3.293620      3.795698
  C      -4.983585     -2.196189      4.667167
  C      -4.620516     -0.844639      4.133707
  O      -4.931157     -0.519821      2.982986
  N      -3.923520      0.006798      4.964426
  C      -2.984015     -0.410416      5.831235
  C      -5.391599     -2.371021      5.995533
  C      -1.674261      8.497820      0.042252
  C      -1.716322      8.622856      1.572134
  C      -3.003438      8.091684      2.150425
  C      -4.115355      8.925830      2.325826
  C      -5.328491      8.413928      2.792180
  C      -5.451946      7.057870      3.088962
  C      -4.342342      6.212795      2.946451
  C      -4.519234      4.747872      3.237591
  O      -5.404968      4.106661      2.677670
  N      -3.671591      4.150742      4.150262
  C      -2.684603      4.751623      4.826585
  C      -3.130088      6.735288      2.479073
  C      -9.528157     -3.313403      5.441984
  C      -8.794700     -2.870468      4.170118
  C      -9.084073     -1.434478      3.808798
  C     -10.196864     -1.105271      3.022189
  C     -10.499101      0.228141      2.734176
  C      -9.705351      1.252144      3.245212
  C      -8.581713      0.944907      4.025695
  C      -7.785224      2.065477      4.623259
  O      -8.285496      3.200802      4.716131
  N      -6.500470      1.745737      5.019979
  C      -6.024478      2.479937      5.999449
  C      -8.276910     -0.395700      4.288368
  H      -4.491975     -4.960466      8.542913
  H      -4.321467     -3.210789      8.802702
  H      -5.364800     -4.171265      9.881770
  H      -6.932910     -4.637300      7.975816
  H      -6.764540     -2.894739      8.233666
  H      -6.052776     -5.701279      5.947541
  H      -5.321244     -5.409137      3.591537
  H      -4.693236     -3.139108      2.753151
  H      -2.843660     -1.453011      6.155429
  H      -5.443902     -1.502330      6.656529
  H      -0.727326      8.885281     -0.359726
  H      -1.775068      7.447116     -0.266415
  H      -2.499365      9.060760     -0.417711
  H      -0.864794      8.074574      2.006108
  H      -1.595653      9.679680      1.858259
  H      -4.029635      9.988671      2.086796
  H      -6.185601      9.077333      2.919839
  H      -6.399306      6.639177      3.431065
  H      -2.480282      5.833271      4.822961
  H      -2.272946      6.070607      2.338491
  H     -10.618076     -3.225439      5.319443
  H      -9.230945     -2.688389      6.299484
  H      -9.290013     -4.359505      5.685408
  H      -9.084061     -3.522714      3.329084
  H      -7.713069     -3.000127      4.320833
  H     -10.829620     -1.905091      2.628059
  H     -11.363235      0.467767      2.111701
  H      -9.933691      2.299535      3.048849
  H      -6.734570      3.071879      6.607305
  H      -7.397387     -0.625283      4.893997
  N      -2.549985      1.690581      3.378599
  N      -2.821597      1.329679      2.144429
  H      -3.725757      0.834438      2.064725
  H      -2.037518      0.903242      1.649084
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.552216396601
  N      -2.197251      0.575008      6.181813
  Mo     -3.082865      2.130388      5.012524
  N      -4.732665      2.564603      6.333473
  C      -4.488883      3.420576      7.500851
  C      -3.556961      2.781741      8.520639
  N      -2.202251      2.606789      8.006464
  C      -1.513142      1.382106      8.379246
  C      -1.132857      0.528894      7.148932
  C      -1.412732      3.825324      7.913842
  C      -0.924824      4.131423      6.478629
  N      -1.974934      3.871326      5.530026
  H      -0.221051      0.929829      6.675194
  H      -0.920824     -0.507304      7.462946
  H      -0.604553      1.591175      8.974026
  H      -2.185901      0.783908      9.010797
  H      -0.587029      5.180520      6.419147
  H      -0.063617      3.488614      6.232433
  H      -2.037166      4.668231      8.248134
  H      -0.535188      3.782605      8.586597
  H      -5.448152      3.635722      8.001096
  H      -4.077242      4.395073      7.183176
  H      -3.957213      1.791550      8.778254
  H      -3.570432      3.397477      9.445239
  C      -5.113378     -3.966156      8.844030
  C      -6.276791     -3.777991      7.858712
  C      -5.802499     -3.610567      6.435792
  C      -5.732724     -4.701823      5.560872
  C      -5.308433     -4.540216      4.236764
  C      -4.945997     -3.281032      3.766180
  C      -4.974385     -2.182523      4.635382
  C      -4.603006     -0.829022      4.106585
  O      -4.904397     -0.498722      2.954527
  N      -3.905706      0.017297      4.943632
  C      -2.981828     -0.412350      5.821078
  C      -5.402302     -2.355192      5.958851
  C      -1.698086      8.511493      0.020288
  C      -1.723515      8.628592      1.551497
  C      -3.003365      8.090919      2.141124
  C      -4.118900      8.918995      2.323049
  C      -5.326124      8.400782      2.798594
  C      -5.440521      7.044300      3.097908
  C      -4.327499      6.205376      2.948805
  C      -4.493159      4.739697      3.240721
  O      -5.371247      4.089893      2.678429
  N      -3.650119      4.152600      4.162759
  C      -2.666286      4.756629      4.842824
  C      -3.120795      6.734146      2.472869
  C      -9.420592     -3.297922      5.509546
  C      -8.814087     -2.891920      4.161089
  C      -9.102267     -1.451994      3.810677
  C     -10.239857     -1.115603      3.066855
  C     -10.545224      0.220817      2.790347
  C      -9.730091      1.239797      3.275693
  C      -8.582470      0.924915      4.017696
  C      -7.771855      2.044216      4.601667
  O      -8.266914      3.182362      4.690874
  N      -6.488590      1.722690      5.000717
  C      -6.017750      2.461164      5.980110
  C      -8.273875     -0.417219      4.264264
  H      -4.524272     -4.857128      8.582783
  H      -4.438107     -3.099027      8.821833
  H      -5.483439     -4.086103      9.873204
  H      -6.951749     -4.645216      7.913541
  H      -6.866058     -2.895190      8.152108
  H      -6.042254     -5.687802      5.912965
  H      -5.276374     -5.397771      3.562958
  H      -4.656485     -3.130678      2.726096
  H      -2.863328     -1.457541      6.146085
  H      -5.465747     -1.484403      6.616513
  H      -0.756445      8.904257     -0.389933
  H      -1.799101      7.461908     -0.291766
  H      -2.530167      9.074091     -0.427753
  H      -0.865878      8.079610      1.972812
  H      -1.601975      9.684369      1.840807
  H      -4.040849      9.982166      2.081669
  H      -6.186236      9.059614      2.931054
  H      -6.383724      6.621212      3.446997
  H      -2.461531      5.837900      4.835734
  H      -2.261818      6.073543      2.325822
  H     -10.511202     -3.180874      5.502987
  H      -9.018618     -2.668680      6.316986
  H      -9.187483     -4.348160      5.744958
  H      -9.211858     -3.545327      3.368778
  H      -7.730522     -3.053825      4.195729
  H     -10.890544     -1.913125      2.697757
  H     -11.431155      0.466228      2.201525
  H      -9.961083      2.290190      3.092866
  H      -6.732924      3.054213      6.581135
  H      -7.373227     -0.648045      4.834811
  N      -2.508636      1.701087      3.391865
  N      -2.763413      1.336562      2.152008
  H      -3.662537      0.829563      2.057179
  H      -1.963789      0.930050      1.661816
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.552353456397
  N      -2.194521      0.569907      6.186069
  Mo     -3.085329      2.119355      5.014984
  N      -4.733643      2.557590      6.339875
  C      -4.487198      3.412479      7.507324
  C      -3.552220      2.775485      8.524536
  N      -2.198413      2.605215      8.010002
  C      -1.505886      1.381977      8.380203
  C      -1.126619      0.531257      7.148310
  C      -1.414825      3.826653      7.913026
  C      -0.938583      4.136460      6.475478
  N      -1.989115      3.866684      5.530335
  H      -0.219817      0.941321      6.673524
  H      -0.904776     -0.504501      7.459330
  H      -0.595445      1.593177      8.971061
  H      -2.174257      0.782104      9.014484
  H      -0.609322      5.187995      6.413964
  H      -0.073558      3.500736      6.225520
  H      -2.038401      4.666781      8.254970
  H      -0.531515      3.786600      8.577692
  H      -5.444693      3.628444      8.009818
  H      -4.076898      4.387130      7.188623
  H      -3.948885      1.783838      8.782158
  H      -3.564984      3.391027      9.449322
  C      -5.146775     -3.952375      8.840217
  C      -6.300343     -3.774458      7.843061
  C      -5.810136     -3.617606      6.427577
  C      -5.726447     -4.715303      5.561678
  C      -5.275407     -4.561748      4.247455
  C      -4.902982     -3.304433      3.777037
  C      -4.954352     -2.199683      4.637074
  C      -4.586438     -0.847146      4.108596
  O      -4.881818     -0.519651      2.954058
  N      -3.902161      0.002191      4.951483
  C      -2.975138     -0.421215      5.828782
  C      -5.404718     -2.365336      5.951926
  C      -1.686057      8.499674      0.031700
  C      -1.727132      8.616501      1.562133
  C      -3.010972      8.075119      2.139594
  C      -4.130682      8.899705      2.310332
  C      -5.341045      8.377798      2.774050
  C      -5.454024      7.021211      3.072666
  C      -4.336827      6.185973      2.935111
  C      -4.501011      4.719868      3.227474
  O      -5.368298      4.065993      2.654461
  N      -3.661790      4.136108      4.156157
  C      -2.683365      4.746251      4.838589
  C      -3.127301      6.718386      2.470674
  C      -9.357105     -3.296938      5.479559
  C      -8.783275     -2.858778      4.124831
  C      -9.103459     -1.418390      3.805529
  C     -10.260150     -1.083429      3.089077
  C     -10.589511      0.254430      2.843317
  C      -9.774456      1.275688      3.325747
  C      -8.608598      0.962298      4.039333
  C      -7.788560      2.076904      4.617327
  O      -8.269924      3.220589      4.703900
  N      -6.505158      1.740466      5.009689
  C      -6.020609      2.468780      5.988125
  C      -8.281490     -0.380879      4.260854
  H      -4.552932     -4.844306      8.593919
  H      -4.472362     -3.083285      8.816155
  H      -5.525445     -4.064075      9.866037
  H      -6.975244     -4.641274      7.899649
  H      -6.893073     -2.889941      8.122537
  H      -6.040875     -5.700156      5.915528
  H      -5.230370     -5.425315      3.582088
  H      -4.585214     -3.158915      2.745063
  H      -2.846612     -1.465513      6.152376
  H      -5.482271     -1.490665      6.602294
  H      -0.741493      8.894391     -0.369495
  H      -1.781451      7.450148     -0.281389
  H      -2.514462      9.060224     -0.424468
  H      -0.872469      8.070756      1.992091
  H      -1.611983      9.672440      1.852622
  H      -4.053510      9.962860      2.069572
  H      -6.204391      9.033896      2.898055
  H      -6.399008      6.595189      3.412910
  H      -2.482904      5.828475      4.829659
  H      -2.264627      6.060652      2.333923
  H     -10.452723     -3.196633      5.496339
  H      -8.949228     -2.676104      6.291384
  H      -9.102608     -4.345709      5.692913
  H      -9.184933     -3.505589      3.328011
  H      -7.691525     -3.002109      4.136613
  H     -10.907065     -1.882550      2.717175
  H     -11.488610      0.497821      2.274878
  H     -10.018713      2.325809      3.162117
  H      -6.726679      3.066798      6.594969
  H      -7.369303     -0.610716      4.812092
  N      -2.508102      1.694933      3.393483
  N      -2.762886      1.337950      2.154043
  H      -3.665648      0.840476      2.059043
  H      -1.969763      0.915429      1.666243
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.552333079844
  N      -2.199773      0.563900      6.182286
  Mo     -3.096437      2.108550      5.010022
  N      -4.728463      2.565207      6.350500
  C      -4.471393      3.422999      7.513314
  C      -3.528720      2.788491      8.525137
  N      -2.180446      2.611487      7.997805
  C      -1.486927      1.388659      8.366043
  C      -1.121978      0.532126      7.133543
  C      -1.395348      3.829862      7.883512
  C      -0.924441      4.120750      6.440419
  N      -1.980919      3.848604      5.502461
  H      -0.220582      0.942535      6.649451
  H      -0.893687     -0.501900      7.445735
  H      -0.568855      1.600559      8.944987
  H      -2.148378      0.793428      9.011619
  H      -0.586556      5.168708      6.365390
  H      -0.065737      3.475337      6.193102
  H      -2.016294      4.674918      8.218142
  H      -0.509178      3.797875      8.545393
  H      -5.424279      3.646323      8.021268
  H      -4.060276      4.394831      7.186844
  H      -3.924801      1.799395      8.792987
  H      -3.529504      3.409095      9.446494
  C      -5.065070     -3.985221      8.874524
  C      -6.251352     -3.787072      7.921565
  C      -5.811027     -3.627745      6.489224
  C      -5.748347     -4.727206      5.621878
  C      -5.325708     -4.574872      4.299028
  C      -4.959326     -3.318097      3.820897
  C      -4.992034     -2.210751      4.680278
  C      -4.620937     -0.862160      4.143153
  O      -4.923509     -0.538956      2.988826
  N      -3.926129     -0.010670      4.975005
  C      -2.986721     -0.428271      5.842304
  C      -5.417241     -2.375267      6.004858
  C      -1.711711      8.509130      0.044711
  C      -1.749930      8.625197      1.574949
  C      -3.031105      8.080267      2.155578
  C      -4.150030      8.904175      2.336720
  C      -5.358252      8.379689      2.804314
  C      -5.469366      7.021377      3.096280
  C      -4.352867      6.186531      2.947638
  C      -4.518085      4.718096      3.231412
  O      -5.399373      4.074018      2.669862
  N      -3.667755      4.124530      4.145249
  C      -2.681291      4.730285      4.819631
  C      -3.145500      6.721606      2.479626
  C      -9.450453     -3.292291      5.391228
  C      -8.764410     -2.833711      4.097518
  C      -9.072963     -1.396196      3.763325
  C     -10.194452     -1.059740      2.991904
  C     -10.512778      0.277371      2.735602
  C      -9.720954      1.297838      3.258507
  C      -8.586783      0.983329      4.020403
  C      -7.783734      2.094563      4.627254
  O      -8.273825      3.232990      4.726949
  N      -6.500852      1.759146      5.022023
  C      -6.017220      2.480678      6.004155
  C      -8.271438     -0.360467      4.256035
  H      -4.491104     -4.883901      8.605029
  H      -4.379808     -3.125011      8.829086
  H      -5.406678     -4.095654      9.913674
  H      -6.935584     -4.645595      8.000478
  H      -6.822298     -2.896265      8.226641
  H      -6.050366     -5.712668      5.985822
  H      -5.295639     -5.440921      3.635491
  H      -4.655269     -3.173205      2.783535
  H      -2.850452     -1.471070      6.169208
  H      -5.479950     -1.500972      6.657699
  H      -0.769094      8.906924     -0.358704
  H      -1.804362      7.459089     -0.269206
  H      -2.542969      9.067527     -0.409467
  H      -0.892455      8.082075      2.003076
  H      -1.637400      9.681570      1.865941
  H      -4.073975      9.968847      2.101638
  H      -6.221111      9.035300      2.936871
  H      -6.412745      6.593263      3.439057
  H      -2.477950      5.812061      4.811546
  H      -2.282819      6.064552      2.335937
  H     -10.545765     -3.206053      5.311413
  H      -9.126480     -2.674318      6.241902
  H      -9.203320     -4.338953      5.618362
  H      -9.083432     -3.480496      3.264009
  H      -7.675404     -2.959798      4.204941
  H     -10.822939     -1.857108      2.585864
  H     -11.384839      0.521194      2.125780
  H      -9.958849      2.348082      3.087659
  H      -6.720422      3.075534      6.617963
  H      -7.383449     -0.593084      4.845427
  N      -2.540428      1.667897      3.385966
  N      -2.813923      1.301129      2.154394
  H      -3.721981      0.812605      2.077364
  H      -2.036141      0.863235      1.654946
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.552445911821
  N      -2.197813      0.557791      6.194288
  Mo     -3.084815      2.103744      5.014445
  N      -4.723947      2.561768      6.344326
  C      -4.470506      3.418837      7.509300
  C      -3.531883      2.782605      8.523954
  N      -2.180188      2.608019      8.002367
  C      -1.486036      1.387291      8.377185
  C      -1.122310      0.523841      7.148680
  C      -1.396586      3.828078      7.891851
  C      -0.919436      4.119674      6.450401
  N      -1.972852      3.846211      5.509158
  H      -0.217787      0.927066      6.663796
  H      -0.900189     -0.509632      7.465581
  H      -0.567578      1.602924      8.954306
  H      -2.146812      0.795480      9.027057
  H      -0.582676      5.168204      6.376523
  H      -0.058654      3.475245      6.206500
  H      -2.021267      4.671994      8.222861
  H      -0.513926      3.797514      8.558737
  H      -5.425464      3.640594      8.014419
  H      -4.058663      4.391538      7.185901
  H      -3.928510      1.792373      8.786792
  H      -3.538276      3.400281      9.447344
  C      -5.112293     -3.956168      8.886991
  C      -6.281749     -3.791871      7.906704
  C      -5.816574     -3.632737      6.480531
  C      -5.730320     -4.733906      5.617503
  C      -5.288815     -4.582857      4.299534
  C      -4.925845     -3.325198      3.822196
  C      -4.979726     -2.215392      4.678076
  C      -4.609647     -0.864790      4.142789
  O      -4.911390     -0.541184      2.988386
  N      -3.918798     -0.011696      4.977031
  C      -2.985967     -0.432014      5.850842
  C      -5.424491     -2.378508      5.997416
  C      -1.728129      8.521843      0.035964
  C      -1.762135      8.632814      1.566936
  C      -3.037896      8.077464      2.149579
  C      -4.162335      8.892923      2.335002
  C      -5.365472      8.358861      2.804646
  C      -5.466219      6.999149      3.094197
  C      -4.344226      6.172674      2.940702
  C      -4.498050      4.702424      3.220616
  O      -5.371023      4.051747      2.653353
  N      -3.652216      4.115993      4.142594
  C      -2.669141      4.725284      4.819019
  C      -3.141779      6.717271      2.471115
  C      -9.380724     -3.284860      5.387055
  C      -8.778349     -2.827028      4.053592
  C      -9.091992     -1.384225      3.747623
  C     -10.240859     -1.036145      3.023901
  C     -10.563968      0.304058      2.793868
  C      -9.750685      1.315822      3.298954
  C      -8.590070      0.990364      4.015719
  C      -7.771663      2.096828      4.611274
  O      -8.251743      3.240289      4.707211
  N      -6.491524      1.755315      5.008533
  C      -6.010942      2.479165      5.990995
  C      -8.268644     -0.356203      4.222525
  H      -4.512171     -4.843526      8.636916
  H      -4.445772     -3.081556      8.850949
  H      -5.474772     -4.066766      9.919686
  H      -6.947704     -4.665456      7.976681
  H      -6.879975     -2.912412      8.193071
  H      -6.029826     -5.720178      5.979843
  H      -5.239421     -5.450510      3.638979
  H      -4.607179     -3.183847      2.788077
  H      -2.860008     -1.474945      6.181758
  H      -5.502078     -1.502404      6.646712
  H      -0.789451      8.927441     -0.369016
  H      -1.814711      7.471990     -0.280880
  H      -2.564867      9.076090     -0.413953
  H      -0.899546      8.093557      1.990543
  H      -1.655295      9.689084      1.861070
  H      -4.094552      9.958666      2.101806
  H      -6.232718      9.007999      2.940618
  H      -6.405777      6.563710      3.438515
  H      -2.465416      5.806810      4.805925
  H      -2.274869      6.066618      2.323444
  H     -10.475377     -3.184781      5.382020
  H      -8.992060     -2.675191      6.215939
  H      -9.132683     -4.336762      5.591573
  H      -9.161360     -3.465752      3.241934
  H      -7.689373     -2.966568      4.086526
  H     -10.887202     -1.827591      2.634372
  H     -11.459083      0.557044      2.221697
  H      -9.992438      2.368942      3.151364
  H      -6.715989      3.077616      6.599008
  H      -7.358532     -0.595853      4.774650
  N      -2.518997      1.657676      3.395838
  N      -2.783779      1.288443      2.161577
  H      -3.690318      0.796950      2.076971
  H      -2.000028      0.858190      1.665251
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.552462761663
  N      -2.195967      0.554224      6.180205
  Mo     -3.081380      2.108212      5.008572
  N      -4.725399      2.551807      6.337159
  C      -4.474949      3.404228      7.506665
  C      -3.537390      2.763638      8.519637
  N      -2.184209      2.594221      7.998826
  C      -1.489615      1.371947      8.369359
  C      -1.123069      0.513835      7.137369
  C      -1.401490      3.816087      7.899284
  C      -0.918403      4.115849      6.461392
  N      -1.969519      3.848467      5.514942
  H      -0.216048      0.917516      6.656552
  H      -0.903965     -0.521737      7.450433
  H      -0.572096      1.586265      8.949236
  H      -2.151348      0.776662      9.015858
  H      -0.580748      5.164627      6.394946
  H      -0.057115      3.472476      6.216858
  H      -2.029395      4.657203      8.231261
  H      -0.522275      3.783196      8.570780
  H      -5.431401      3.621621      8.011223
  H      -4.063734      4.379127      7.188464
  H      -3.933407      1.771189      8.775226
  H      -3.546165      3.375344      9.447293
  C      -5.154308     -3.891674      8.882105
  C      -6.309230     -3.754537      7.881650
  C      -5.824626     -3.608152      6.461821
  C      -5.735242     -4.714682      5.607130
  C      -5.287834     -4.571686      4.290783
  C      -4.921883     -3.317149      3.807224
  C      -4.975818     -2.203667      4.656435
  C      -4.603714     -0.856010      4.117709
  O      -4.901150     -0.532697      2.961994
  N      -3.912611     -0.006638      4.954942
  C      -2.984524     -0.432707      5.829677
  C      -5.425279     -2.358427      5.973731
  C      -1.735297      8.525254      0.025758
  C      -1.752530      8.631215      1.557297
  C      -3.026068      8.082938      2.151804
  C      -4.143879      8.904221      2.347368
  C      -5.346095      8.376497      2.826134
  C      -5.452608      7.017409      3.114936
  C      -4.336742      6.185297      2.952901
  C      -4.496379      4.716117      3.233233
  O      -5.368515      4.066934      2.662976
  N      -3.648933      4.125346      4.150564
  C      -2.665293      4.731251      4.830199
  C      -3.135495      6.723481      2.473470
  C      -9.352691     -3.297768      5.431733
  C      -8.770526     -2.854210      4.082638
  C      -9.087669     -1.412977      3.766631
  C     -10.233213     -1.072868      3.034914
  C     -10.558979      0.265575      2.794078
  C      -9.751242      1.283350      3.295895
  C      -8.593684      0.965449      4.020308
  C      -7.778528      2.076583      4.612664
  O      -8.266507      3.215896      4.713166
  N      -6.493836      1.742016      5.002359
  C      -6.012544      2.465301      5.985499
  C      -8.270898     -0.378639      4.239024
  H      -4.539396     -4.774252      8.652947
  H      -4.498517     -3.008626      8.845927
  H      -5.532112     -3.994362      9.909340
  H      -6.966418     -4.634687      7.951283
  H      -6.922053     -2.878855      8.146972
  H      -6.041876     -5.698111      5.972810
  H      -5.239936     -5.442789      3.634302
  H      -4.603636     -3.181619      2.773090
  H      -2.862885     -1.477279      6.156166
  H      -5.504009     -1.478008      6.616359
  H      -0.798182      8.925221     -0.387861
  H      -1.832779      7.477773     -0.292749
  H      -2.571944      9.086632     -0.413943
  H      -0.890115      8.084785      1.970467
  H      -1.635126      9.685326      1.853050
  H      -4.071942      9.969413      2.114138
  H      -6.208309      9.030092      2.969483
  H      -6.391708      6.587168      3.466348
  H      -2.462145      5.812867      4.823692
  H      -2.274772      6.068264      2.316811
  H     -10.447022     -3.194565      5.442931
  H      -8.950654     -2.680503      6.248739
  H      -9.103290     -4.348942      5.643492
  H      -9.167479     -3.500438      3.283619
  H      -7.681028     -2.996806      4.098117
  H     -10.874638     -1.869148      2.647249
  H     -11.451373      0.512063      2.215296
  H      -9.995115      2.334998      3.139738
  H      -6.718289      3.057705      6.598107
  H      -7.365212     -0.610377      4.797891
  N      -2.512355      1.672842      3.388598
  N      -2.773399      1.307977      2.152218
  H      -3.677992      0.809817      2.064589
  H      -1.985738      0.884451      1.656701
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.552493572713
  N      -2.197148      0.554463      6.186779
  Mo     -3.083410      2.103346      5.009794
  N      -4.723244      2.556481      6.341081
  C      -4.470079      3.411684      7.507685
  C      -3.531298      2.773672      8.521150
  N      -2.179338      2.601560      7.998855
  C      -1.484483      1.380285      8.371263
  C      -1.121653      0.518235      7.141083
  C      -1.396693      3.822457      7.891610
  C      -0.916325      4.114648      6.451453
  N      -1.969046      3.843790      5.508080
  H      -0.216628      0.921590      6.656833
  H      -0.900294     -0.516059      7.456598
  H      -0.565045      1.595852      8.947257
  H      -2.144154      0.787581      9.021803
  H      -0.577470      5.162577      6.379019
  H      -0.056387      3.468859      6.208583
  H      -2.023583      4.665460      8.220714
  H      -0.516049      3.793070      8.561351
  H      -5.425316      3.632296      8.012970
  H      -4.058284      4.384975      7.185743
  H      -3.927337      1.782424      8.781082
  H      -3.537937      3.388654      9.446522
  C      -5.142317     -3.913599      8.890321
  C      -6.303034     -3.770495      7.897246
  C      -5.825651     -3.620140      6.475241
  C      -5.737251     -4.725436      5.618202
  C      -5.290348     -4.580140      4.302038
  C      -4.924157     -3.324742      3.820777
  C      -4.979105     -2.211917      4.671337
  C      -4.607956     -0.863769      4.132761
  O      -4.905532     -0.541898      2.976761
  N      -3.917508     -0.011981      4.968301
  C      -2.986324     -0.434105      5.842047
  C      -5.428281     -2.369026      5.988867
  C      -1.738577      8.525794      0.030145
  C      -1.760421      8.632583      1.561553
  C      -3.033758      8.080308      2.152712
  C      -4.153942      8.898885      2.347819
  C      -5.355565      8.367719      2.824505
  C      -5.459092      7.007843      3.111547
  C      -4.341055      6.178314      2.949130
  C      -4.497962      4.708100      3.227006
  O      -5.370660      4.059056      2.657534
  N      -3.650075      4.117765      4.144633
  C      -2.665768      4.724920      4.822018
  C      -3.140266      6.719950      2.472148
  C      -9.354735     -3.294556      5.398905
  C      -8.766095     -2.838792      4.056929
  C      -9.085734     -1.396645      3.750628
  C     -10.231975     -1.052445      3.021205
  C     -10.559652      0.287124      2.790904
  C      -9.752356      1.301956      3.299521
  C      -8.593636      0.980351      4.020607
  C      -7.777675      2.088382      4.617350
  O      -8.263488      3.228379      4.720569
  N      -6.494050      1.750423      5.007625
  C      -6.010940      2.472508      5.990521
  C      -8.269466     -0.365147      4.229998
  H      -4.530709     -4.796921      8.654910
  H      -4.484432     -3.032238      8.852983
  H      -5.513854     -4.018463      9.919743
  H      -6.961266     -4.649777      7.968660
  H      -6.912619     -2.894414      8.169173
  H      -6.041774     -5.709808      5.982941
  H      -5.242055     -5.450641      3.644924
  H      -4.604333     -3.187619      2.787163
  H      -2.861204     -1.477667      6.170838
  H      -5.507259     -1.489680      6.633187
  H      -0.801673      8.928951     -0.381096
  H      -1.831404      7.477485     -0.288317
  H      -2.576279      9.084075     -0.412105
  H      -0.897035      8.089178      1.977344
  H      -1.647396      9.687424      1.857300
  H      -4.084173      9.964739      2.116322
  H      -6.219579      9.019239      2.967787
  H      -6.397668      6.574927      3.461386
  H      -2.462079      5.806472      4.812513
  H      -2.277241      6.066805      2.316680
  H     -10.450108     -3.195856      5.403886
  H      -8.960466     -2.682114      6.223149
  H      -9.102487     -4.345701      5.604504
  H      -9.155926     -3.480385      3.250483
  H      -7.675773     -2.976948      4.077955
  H     -10.872629     -1.846211      2.627168
  H     -11.452457      0.536616      2.213991
  H      -9.997212      2.354253      3.150929
  H      -6.715123      3.067251      6.603167
  H      -7.362796     -0.600386      4.786742
  N      -2.517857      1.660769      3.390209
  N      -2.780212      1.292457      2.155604
  H      -3.686654      0.799441      2.069918
  H      -1.995561      0.860995      1.661449
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.552515559687
  N      -2.196029      0.551201      6.189081
  Mo     -3.082167      2.097370      5.008263
  N      -4.718760      2.556715      6.342237
  C      -4.463002      3.413022      7.507317
  C      -3.522515      2.776275      8.519970
  N      -2.171566      2.603466      7.995341
  C      -1.475371      1.383426      8.369021
  C      -1.117737      0.517173      7.140195
  C      -1.389868      3.824292      7.882740
  C      -0.909827      4.109729      6.441328
  N      -1.963593      3.836960      5.499682
  H      -0.214084      0.918781      6.652096
  H      -0.895723     -0.516251      7.457950
  H      -0.553142      1.601043      8.939667
  H      -2.131784      0.793216      9.025045
  H      -0.568870      5.156626      6.364099
  H      -0.051425      3.461121      6.200695
  H      -2.017495      4.668328      8.207573
  H      -0.509300      3.799322      8.552776
  H      -5.417123      3.635296      8.013905
  H      -4.051271      4.385573      7.183075
  H      -3.917918      1.785356      8.782049
  H      -3.527398      3.392413      9.444545
  C      -5.150427     -3.903726      8.905378
  C      -6.311297     -3.770319      7.910966
  C      -5.832942     -3.622896      6.488881
  C      -5.742520     -4.730265      5.634515
  C      -5.291662     -4.588044      4.319320
  C      -4.923974     -3.333837      3.836223
  C      -4.981720     -2.218752      4.683814
  C      -4.609838     -0.871924      4.142474
  O      -4.907969     -0.552382      2.986024
  N      -3.919963     -0.018056      4.976374
  C      -2.986697     -0.437810      5.849249
  C      -5.434445     -2.372819      6.000668
  C      -1.753674      8.531305      0.031927
  C      -1.771895      8.635973      1.563527
  C      -3.042461      8.079931      2.157074
  C      -4.163071      8.896416      2.359010
  C      -5.362190      8.362073      2.838491
  C      -5.462782      7.001050      3.121467
  C      -4.344285      6.173483      2.951703
  C      -4.498447      4.702022      3.225207
  O      -5.372504      4.053941      2.656799
  N      -3.647734      4.110276      4.139628
  C      -2.662035      4.717613      4.814767
  C      -3.145919      6.718278      2.472213
  C      -9.346556     -3.294732      5.368328
  C      -8.759604     -2.830805      4.028732
  C      -9.080697     -1.387524      3.731695
  C     -10.226534     -1.039178      3.003133
  C     -10.555628      0.301448      2.782848
  C      -9.749664      1.313229      3.299498
  C      -8.590833      0.987898      4.018911
  C      -7.775817      2.093176      4.622082
  O      -8.262365      3.232212      4.731629
  N      -6.491382      1.754155      5.009476
  C      -6.006955      2.473970      5.993316
  C      -8.265475     -0.358881      4.219305
  H      -4.534299     -4.784985      8.673884
  H      -4.496613     -3.019473      8.865121
  H      -5.521809     -4.006220      9.935206
  H      -6.964699     -4.652936      7.986036
  H      -6.925770     -2.896420      8.179221
  H      -6.047235     -5.713830      6.000947
  H      -5.241199     -5.460393      3.665147
  H      -4.600684     -3.199313      2.803298
  H      -2.860122     -1.480697      6.179923
  H      -5.514753     -1.491842      6.642749
  H      -0.818803      8.937378     -0.381166
  H      -1.844708      7.483073     -0.287820
  H      -2.593988      9.088149     -0.407455
  H      -0.906118      8.093914      1.976399
  H      -1.660463      9.690705      1.860620
  H      -4.095544      9.963198      2.130899
  H      -6.226560      9.012003      2.987250
  H      -6.399481      6.565762      3.473504
  H      -2.458279      5.799169      4.804272
  H      -2.282331      6.066746      2.312088
  H     -10.442427     -3.198249      5.373670
  H      -8.953718     -2.686024      6.195901
  H      -9.092017     -4.345956      5.568532
  H      -9.149436     -3.468238      3.218892
  H      -7.668966     -2.967295      4.047522
  H     -10.865982     -1.830335      2.601947
  H     -11.448231      0.554000      2.206744
  H      -9.995669      2.366186      3.158411
  H      -6.709991      3.068063      6.607995
  H      -7.358552     -0.597331      4.775191
  N      -2.520584      1.648512      3.389259
  N      -2.784430      1.277027      2.156252
  H      -3.691672      0.785962      2.072808
  H      -2.001837      0.842411      1.661665
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.552548423033
  N      -2.191877      0.545994      6.192076
  Mo     -3.078111      2.087284      5.004694
  N      -4.708873      2.555423      6.344014
  C      -4.448692      3.414034      7.506117
  C      -3.504894      2.779963      8.517439
  N      -2.155795      2.606342      7.988464
  C      -1.456940      1.388525      8.364129
  C      -1.108625      0.514921      7.137617
  C      -1.375775      3.827097      7.866836
  C      -0.895427      4.100036      6.423462
  N      -1.951410      3.825074      5.484826
  H      -0.207197      0.912750      6.642554
  H      -0.886418     -0.517123      7.459448
  H      -0.529890      1.609962      8.925257
  H      -2.107491      0.802508      9.029637
  H      -0.549770      5.144703      6.337931
  H      -0.040504      3.445484      6.187071
  H      -2.005245      4.672933      8.182938
  H      -0.495971      3.810263      8.538146
  H      -5.400929      3.638672      8.015110
  H      -4.037476      4.385258      7.177411
  H      -3.899022      1.789545      8.783199
  H      -3.507007      3.398162      9.440608
  C      -5.178991     -3.872149      8.935514
  C      -6.335830     -3.761203      7.933141
  C      -5.849877     -3.622170      6.512684
  C      -5.757908     -4.733938      5.663981
  C      -5.297985     -4.599512      4.350917
  C      -4.923945     -3.348823      3.863956
  C      -4.984333     -2.229194      4.705448
  C      -4.610405     -0.885427      4.158017
  O      -4.907433     -0.571191      2.999935
  N      -3.921429     -0.027806      4.988955
  C      -2.984954     -0.443774      5.860221
  C      -5.444745     -2.375572      6.020657
  C      -1.788885      8.540399      0.030361
  C      -1.794008      8.641001      1.562378
  C      -3.057884      8.079770      2.165212
  C      -4.177104      8.893906      2.384464
  C      -5.370524      8.355286      2.873287
  C      -5.466897      6.992211      3.148351
  C      -4.349587      6.166800      2.960649
  C      -4.499461      4.693291      3.226148
  O      -5.376519      4.047188      2.660156
  N      -3.642499      4.098310      4.132956
  C      -2.653456      4.705518      4.803512
  C      -3.156750      6.715806      2.472254
  C      -9.322001     -3.302021      5.312385
  C      -8.747719     -2.823102      3.972671
  C      -9.071225     -1.376445      3.695757
  C     -10.215385     -1.019468      2.968491
  C     -10.546572      0.323452      2.767781
  C      -9.743337      1.328674      3.300819
  C      -8.585258      0.995337      4.018025
  C      -7.771867      2.094949      4.634140
  O      -8.261688      3.230920      4.759034
  N      -6.485676      1.755201      5.014953
  C      -5.998263      2.471846      5.999964
  C      -8.258814     -0.353704      4.201058
  H      -4.552301     -4.748931      8.715407
  H      -4.534378     -2.981419      8.890883
  H      -5.554772     -3.968853      9.964376
  H      -6.978913     -4.650982      8.013871
  H      -6.961922     -2.891931      8.189852
  H      -6.067482     -5.714868      6.033112
  H      -5.246167     -5.475631      3.702006
  H      -4.595044     -3.220448      2.832118
  H      -2.855618     -1.485562      6.193585
  H      -5.526103     -1.490776      6.657423
  H      -0.858913      8.950553     -0.389801
  H      -1.879470      7.492554     -0.291323
  H      -2.634899      9.095776     -0.400189
  H      -0.923106      8.099988      1.966201
  H      -1.682701      9.695285      1.861472
  H      -4.112893      9.962330      2.162822
  H      -6.233859      9.003451      3.035676
  H      -6.399441      6.553900      3.507751
  H      -2.449938      5.787131      4.791997
  H      -2.294028      6.065945      2.299890
  H     -10.418291     -3.208730      5.326307
  H      -8.925279     -2.700432      6.143205
  H      -9.062023     -4.354065      5.500562
  H      -9.145436     -3.451254      3.159282
  H      -7.656933     -2.959496      3.978290
  H     -10.852121     -1.805265      2.552772
  H     -11.438035      0.582587      2.192671
  H      -9.990801      2.382928      3.173895
  H      -6.699859      3.063310      6.619102
  H      -7.353072     -0.598523      4.756446
  N      -2.522921      1.628401      3.386376
  N      -2.786376      1.250060      2.155814
  H      -3.694341      0.760618      2.075020
  H      -2.004912      0.809847      1.664117
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.552564493883
  N      -2.186202      0.542889      6.190141
  Mo     -3.073370      2.082555      5.000921
  N      -4.702028      2.551148      6.343674
  C      -4.440068      3.410350      7.504828
  C      -3.493850      2.777906      8.514967
  N      -2.145522      2.605205      7.983513
  C      -1.444629      1.388547      8.359099
  C      -1.100564      0.512344      7.133030
  C      -1.366771      3.826415      7.858580
  C      -0.885243      4.094032      6.414743
  N      -1.942184      3.819176      5.476875
  H      -0.199908      0.908228      6.634753
  H      -0.878768     -0.519339      7.456225
  H      -0.515336      1.612007      8.915887
  H      -2.092168      0.803679      9.028798
  H      -0.536872      5.137580      6.326249
  H      -0.032124      3.436557      6.180277
  H      -1.997980      4.672592      8.170001
  H      -0.487870      3.813892      8.531282
  H      -5.391573      3.634784      8.015386
  H      -4.030098      4.381573      7.174332
  H      -3.886571      1.787226      8.782012
  H      -3.495105      3.396635      9.437871
  C      -5.200981     -3.839420      8.953949
  C      -6.353603     -3.743258      7.944845
  C      -5.860866     -3.613520      6.525819
  C      -5.770509     -4.729252      5.682535
  C      -5.304751     -4.602997      4.370550
  C      -4.924627     -3.356161      3.878811
  C      -4.984093     -2.232539      4.714836
  C      -4.607009     -0.891931      4.162034
  O      -4.904119     -0.581190      3.003060
  N      -3.917800     -0.032512      4.990866
  C      -2.979990     -0.447202      5.861100
  C      -5.448590     -2.370945      6.029368
  C      -1.814680      8.545564      0.026912
  C      -1.807114      8.643686      1.559099
  C      -3.065956      8.081406      2.171355
  C      -4.182244      8.895697      2.404080
  C      -5.371738      8.356303      2.901382
  C      -5.467116      6.992244      3.171681
  C      -4.352368      6.166602      2.970717
  C      -4.501049      4.692307      3.232174
  O      -5.380866      4.048007      2.668481
  N      -3.638617      4.094264      4.131750
  C      -2.647319      4.700519      4.799862
  C      -3.163460      6.716341      2.473840
  C      -9.316289     -3.310554      5.283899
  C      -8.744585     -2.827050      3.944870
  C      -9.065087     -1.378133      3.675998
  C     -10.205054     -1.015835      2.944897
  C     -10.534645      0.328581      2.751531
  C      -9.733916      1.329713      3.295573
  C      -8.579729      0.991045      4.016944
  C      -7.769385      2.087349      4.643052
  O      -8.263535      3.220152      4.778928
  N      -6.480649      1.749447      5.017427
  C      -5.992097      2.464396      6.003444
  C      -8.254771     -0.359300      4.192875
  H      -4.568863     -4.714588      8.743313
  H      -4.561182     -2.945462      8.905345
  H      -5.581332     -3.929985      9.981684
  H      -6.991770     -4.636205      8.029994
  H      -6.985804     -2.875515      8.191505
  H      -6.085836     -5.707077      6.054802
  H      -5.253769     -5.482358      3.726199
  H      -4.592534     -3.233645      2.847411
  H      -2.849314     -1.488602      6.195262
  H      -5.528368     -1.482692      6.661452
  H      -0.888290      8.956438     -0.400290
  H      -1.907942      7.498347     -0.295630
  H      -2.664215      9.101541     -0.395666
  H      -0.932970      8.102021      1.954799
  H      -1.693292      9.697382      1.859012
  H      -4.118917      9.964891      2.186148
  H      -6.232856      9.004632      3.074165
  H      -6.396836      6.553498      3.537682
  H      -2.444871      5.782325      4.790009
  H      -2.303102      6.066297      2.291434
  H     -10.412501     -3.217130      5.299578
  H      -8.917932     -2.711775      6.115903
  H      -9.055531     -4.363035      5.468188
  H      -9.146882     -3.449729      3.129655
  H      -7.654193     -2.966913      3.945643
  H     -10.839929     -1.798422      2.520432
  H     -11.422923      0.592130      2.173352
  H      -9.980477      2.384910      3.173869
  H      -6.693543      3.051898      6.626276
  H      -7.352464     -0.608634      4.752145
  N      -2.522049      1.620627      3.382857
  N      -2.785322      1.239222      2.153244
  H      -3.692105      0.746678      2.074496
  H      -2.002977      0.800801      1.661951
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.552576362035
  N      -2.180274      0.542655      6.185014
  Mo     -3.069569      2.082041      4.997085
  N      -4.697176      2.546788      6.342669
  C      -4.434618      3.406506      7.503224
  C      -3.486703      2.775388      8.512703
  N      -2.138918      2.603464      7.979832
  C      -1.437027      1.386927      8.353896
  C      -1.093855      0.511361      7.127081
  C      -1.360547      3.824880      7.854203
  C      -0.878747      4.091544      6.410291
  N      -1.936453      3.818009      5.472718
  H      -0.193358      0.906801      6.627989
  H      -0.872529     -0.520583      7.449876
  H      -0.507386      1.610596      8.910120
  H      -2.083826      0.801290      9.023773
  H      -0.529207      5.134719      6.321823
  H      -0.026529      3.433059      6.175649
  H      -1.992413      4.671002      8.164353
  H      -0.481871      3.813360      8.527275
  H      -5.385828      3.630078      8.014791
  H      -4.025887      4.377941      7.171703
  H      -3.878478      1.784544      8.780663
  H      -3.487687      3.394671      9.435269
  C      -5.214827     -3.816457      8.962437
  C      -6.363885     -3.724568      7.948680
  C      -5.866199     -3.602493      6.530782
  C      -5.780508     -4.720731      5.690990
  C      -5.313034     -4.600816      4.378909
  C      -4.927416     -3.357286      3.883303
  C      -4.982305     -2.231213      4.716092
  C      -4.602687     -0.893008      4.159376
  O      -4.899251     -0.584821      2.999556
  N      -3.911712     -0.033111      4.986239
  C      -2.973726     -0.447740      5.855972
  C      -5.447267     -2.363504      6.030818
  C      -1.826486      8.547620      0.027294
  C      -1.812983      8.646216      1.559468
  C      -3.069696      8.084601      2.176528
  C      -4.184119      8.899759      2.414945
  C      -5.372110      8.361022      2.916387
  C      -5.467847      6.996732      3.185292
  C      -4.354781      6.170173      2.978881
  C      -4.503680      4.695800      3.239328
  O      -5.386373      4.052876      2.678578
  N      -3.637085      4.095649      4.133226
  C      -2.644192      4.700715      4.800025
  C      -3.167371      6.719258      2.477778
  C      -9.328178     -3.320955      5.276915
  C      -8.747077     -2.837516      3.941471
  C      -9.061898     -1.386958      3.671788
  C     -10.194940     -1.022387      2.931586
  C     -10.519925      0.322950      2.735170
  C      -9.721904      1.322383      3.286098
  C      -8.574775      0.980930      4.017562
  C      -7.767231      2.075708      4.649728
  O      -8.265695      3.205830      4.792712
  N      -6.476968      1.740410      5.020255
  C      -5.987810      2.455808      6.006009
  C      -8.254037     -0.369877      4.195873
  H      -4.583009     -4.693096      8.757515
  H      -4.574759     -2.922883      8.911627
  H      -5.599153     -3.902122      9.988990
  H      -7.003011     -4.616605      8.035841
  H      -6.995977     -2.855071      8.188935
  H      -6.101970     -5.695717      6.065517
  H      -5.265898     -5.482096      3.736763
  H      -4.595235     -3.238769      2.851500
  H      -2.842315     -1.489098      6.189955
  H      -5.523558     -1.473004      6.659927
  H      -0.901548      8.957905     -0.403500
  H      -1.921562      7.500405     -0.294632
  H      -2.677438      9.103909     -0.392007
  H      -0.937477      8.104295      1.951829
  H      -1.697682      9.699940      1.858644
  H      -4.120595      9.969142      2.198053
  H      -6.231779      9.010057      3.093467
  H      -6.396556      6.558509      3.554379
  H      -2.442945      5.782744      4.792729
  H      -2.308613      6.068458      2.290837
  H     -10.424052     -3.226121      5.285636
  H      -8.933907     -2.722635      6.111251
  H      -9.069548     -4.374151      5.462533
  H      -9.147205     -3.457415      3.123312
  H      -7.657282     -2.981753      3.947632
  H     -10.827719     -1.803921      2.502175
  H     -11.402472      0.588809      2.149462
  H      -9.964974      2.378118      3.161413
  H      -6.689689      3.040314      6.631070
  H      -7.357423     -0.621893      4.762845
  N      -2.520290      1.621627      3.378052
  N      -2.783210      1.238647      2.148752
  H      -3.688302      0.742139      2.071276
  H      -1.998879      0.802961      1.658382
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.552582089274
  N      -2.175811      0.541415      6.183088
  Mo     -3.066759      2.080410      4.996091
  N      -4.693395      2.542491      6.343709
  C      -4.429950      3.402364      7.503995
  C      -3.480578      2.772138      8.512568
  N      -2.133230      2.601112      7.978757
  C      -1.430493      1.384721      8.351469
  C      -1.088457      0.509750      7.124019
  C      -1.355531      3.822872      7.852357
  C      -0.875826      4.090670      6.407941
  N      -1.934346      3.816970      5.471359
  H      -0.188448      0.905240      6.624077
  H      -0.866978     -0.522402      7.446131
  H      -0.500477      1.608452      8.906973
  H      -2.076425      0.798530      9.021695
  H      -0.527262      5.134212      6.319926
  H      -0.023347      3.433115      6.171758
  H      -1.987221      4.668584      8.163955
  H      -0.475759      3.811190      8.523957
  H      -5.380718      3.625293      8.016621
  H      -4.022260      4.374056      7.171895
  H      -3.871419      1.781068      8.781134
  H      -3.481348      3.391751      9.434917
  C      -5.225828     -3.800620      8.969496
  C      -6.371345     -3.713075      7.951304
  C      -5.868975     -3.596553      6.534642
  C      -5.782664     -4.717134      5.698519
  C      -5.311234     -4.602052      4.387353
  C      -4.922957     -3.360626      3.888685
  C      -4.979123     -2.232071      4.718000
  C      -4.598751     -0.895187      4.158849
  O      -4.895442     -0.588833      2.998559
  N      -3.906877     -0.034650      4.984256
  C      -2.968952     -0.449214      5.854045
  C      -5.447096     -2.359694      6.031970
  C      -1.834333      8.547050      0.028318
  C      -1.819619      8.646425      1.560436
  C      -3.075304      8.084095      2.178826
  C      -4.189920      8.898549      2.418452
  C      -5.377160      8.359072      2.920829
  C      -5.471869      6.994733      3.189562
  C      -4.358478      6.168877      2.982188
  C      -4.506161      4.694466      3.242875
  O      -5.389559      4.051202      2.683649
  N      -3.637187      4.094481      4.134467
  C      -2.643985      4.699728      4.800447
  C      -3.171880      6.718707      2.480043
  C      -9.331147     -3.325013      5.265188
  C      -8.749035     -2.838273      3.931273
  C      -9.061464     -1.386337      3.665587
  C     -10.193226     -1.018798      2.925171
  C     -10.515940      0.327512      2.730700
  C      -9.717499      1.324729      3.285070
  C      -8.572183      0.979917      4.017910
  C      -7.764713      2.072195      4.653994
  O      -8.262847      3.202229      4.800057
  N      -6.474676      1.735565      5.023329
  C      -5.984419      2.450722      6.008894
  C      -8.253067     -0.371539      4.193060
  H      -4.593291     -4.677999      8.770191
  H      -4.586023     -2.906954      8.917138
  H      -5.614064     -3.882330      9.994880
  H      -7.010784     -4.604691      8.039604
  H      -7.004217     -2.842616      8.185787
  H      -6.106898     -5.690345      6.075192
  H      -5.263138     -5.485168      3.747817
  H      -4.587364     -3.245401      2.857470
  H      -2.837555     -1.490441      6.188412
  H      -5.523751     -1.467346      6.658304
  H      -0.909986      8.957546     -0.403442
  H      -1.929179      7.499728     -0.293080
  H      -2.685902      9.102690     -0.390382
  H      -0.943314      8.105552      1.952214
  H      -1.705080      9.700359      1.858969
  H      -4.127229      9.967961      2.201667
  H      -6.236993      9.007596      3.098785
  H      -6.399960      6.555867      3.559364
  H      -2.443992      5.781995      4.794151
  H      -2.313012      6.068435      2.292098
  H     -10.426813     -3.228848      5.274417
  H      -8.935513     -2.729573      6.101097
  H      -9.073974     -4.379207      5.447457
  H      -9.150769     -3.454473      3.111185
  H      -7.659521     -2.984925      3.937067
  H     -10.826421     -1.798942      2.493858
  H     -11.397189      0.596149      2.144437
  H      -9.958635      2.381129      3.161868
  H      -6.685819      3.034755      6.634835
  H      -7.357813     -0.626708      4.760628
  N      -2.517951      1.621292      3.376521
  N      -2.780962      1.237644      2.147312
  H      -3.685141      0.739079      2.070689
  H      -1.995700      0.803275      1.657307
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.552586454241
  N      -2.171628      0.541703      6.181371
  Mo     -3.064429      2.080328      4.995640
  N      -4.690539      2.539318      6.345078
  C      -4.426438      3.399714      7.504959
  C      -3.475957      2.770673      8.513172
  N      -2.128839      2.600033      7.979058
  C      -1.425895      1.383428      8.350121
  C      -1.083782      0.509892      7.121798
  C      -1.351348      3.821773      7.852040
  C      -0.874542      4.091761      6.407005
  N      -1.933879      3.817840      5.471519
  H      -0.184169      0.906176      6.621820
  H      -0.861601     -0.522473      7.442772
  H      -0.496082      1.606486      8.906204
  H      -2.071857      0.796301      9.019440
  H      -0.527514      5.135890      6.319994
  H      -0.021449      3.435792      6.168563
  H      -1.982101      4.667171      8.166528
  H      -0.469839      3.808830      8.521356
  H      -5.376912      3.622386      8.018225
  H      -4.019540      4.371466      7.172132
  H      -3.866057      1.779621      8.782911
  H      -3.476621      3.391178      9.434946
  C      -5.231450     -3.795899      8.972615
  C      -6.375076     -3.705844      7.952574
  C      -5.870883     -3.591993      6.536350
  C      -5.785007     -4.713865      5.702041
  C      -5.311913     -4.601451      4.391331
  C      -4.921577     -3.361288      3.891101
  C      -4.977557     -2.231267      4.718614
  C      -4.595716     -0.895375      4.158183
  O      -4.892636     -0.589924      2.997709
  N      -3.901995     -0.034682      4.981872
  C      -2.964395     -0.449240      5.851995
  C      -5.447085     -2.356205      6.032275
  C      -1.835902      8.544910      0.030280
  C      -1.823560      8.646353      1.562270
  C      -3.079497      8.083552      2.179583
  C      -4.195222      8.897168      2.416653
  C      -5.382699      8.357118      2.917810
  C      -5.476441      6.993040      3.187901
  C      -4.361898      6.168046      2.983294
  C      -4.508616      4.693840      3.245518
  O      -5.392496      4.049786      2.687943
  N      -3.638086      4.094777      4.136106
  C      -2.644976      4.700419      4.801668
  C      -3.175128      6.718474      2.482260
  C      -9.337450     -3.328882      5.257612
  C      -8.750417     -2.838891      3.926886
  C      -9.061230     -1.386156      3.663340
  C     -10.191966     -1.016654      2.922320
  C     -10.512991      0.330335      2.728514
  C      -9.714392      1.326127      3.285349
  C      -8.570520      0.979052      4.019522
  C      -7.763072      2.069230      4.658677
  O      -8.260981      3.199151      4.807183
  N      -6.473117      1.731407      5.026887
  C      -5.981898      2.446994      6.011875
  C      -8.252553     -0.372793      4.192863
  H      -4.601291     -4.675531      8.775574
  H      -4.588954     -2.904202      8.920058
  H      -5.621853     -3.875151      9.997366
  H      -7.017655     -4.595245      8.040445
  H      -7.005512     -2.833034      8.185168
  H      -6.110896     -5.686011      6.080027
  H      -5.263828     -5.485433      3.752973
  H      -4.583955     -3.248019      2.860232
  H      -2.833298     -1.490293      6.186901
  H      -5.523648     -1.462993      6.657356
  H      -0.911211      8.955409     -0.400643
  H      -1.929550      7.497168     -0.289983
  H      -2.687221      9.099405     -0.390303
  H      -0.947199      8.107127      1.955989
  H      -1.710740      9.700801      1.859536
  H      -4.133277      9.966358      2.198773
  H      -6.243383      9.005019      3.093731
  H      -6.404614      6.553594      3.556726
  H      -2.446020      5.782901      4.796020
  H      -2.315396      6.068870      2.296133
  H     -10.433018     -3.231339      5.264343
  H      -8.942984     -2.736461      6.096306
  H      -9.082594     -4.384101      5.437236
  H      -9.150098     -3.452564      3.103918
  H      -7.660914     -2.986423      3.936346
  H     -10.825307     -1.796071      2.489927
  H     -11.393021      0.600866      2.141377
  H      -9.954047      2.382980      3.162900
  H      -6.682745      3.031282      6.638104
  H      -7.358164     -0.630303      4.760673
  N      -2.515622      1.623024      3.375502
  N      -2.779198      1.238965      2.146457
  H      -3.682782      0.739073      2.070866
  H      -1.993498      0.805355      1.656546
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.552573982916
  N      -2.167529      0.540999      6.176012
  Mo     -3.063754      2.080804      4.994867
  N      -4.685396      2.536628      6.350505
  C      -4.417102      3.397316      7.509424
  C      -3.463545      2.768425      8.514824
  N      -2.118224      2.596549      7.977126
  C      -1.415922      1.378451      8.344041
  C      -1.077172      0.507026      7.113479
  C      -1.339593      3.817293      7.848354
  C      -0.870235      4.091107      6.401395
  N      -1.933308      3.818393      5.469943
  H      -0.178623      0.903407      6.611760
  H      -0.854849     -0.526107      7.432058
  H      -0.485133      1.598970      8.899413
  H      -2.061570      0.790518      9.012828
  H      -0.524836      5.135889      6.315666
  H      -0.017355      3.436898      6.157171
  H      -1.966961      4.662890      8.169405
  H      -0.453913      3.800519      8.512140
  H      -5.365781      3.620262      8.025829
  H      -4.011074      4.368874      7.175045
  H      -3.853409      1.777904      8.786879
  H      -3.461071      3.389944      9.435903
  C      -5.255215     -3.778041      8.984635
  C      -6.395063     -3.681788      7.961148
  C      -5.886827     -3.575634      6.545789
  C      -5.803320     -4.701101      5.716214
  C      -5.328121     -4.595577      4.405736
  C      -4.933063     -3.358719      3.900932
  C      -4.986158     -2.225299      4.724077
  C      -4.600140     -0.892434      4.159636
  O      -4.898351     -0.588485      2.999043
  N      -3.900365     -0.032841      4.979254
  C      -2.962249     -0.448981      5.847972
  C      -5.457782     -2.343322      6.037556
  C      -1.837701      8.539087      0.032279
  C      -1.828379      8.644333      1.564047
  C      -3.085197      8.082522      2.180367
  C      -4.201739      8.896220      2.413240
  C      -5.389924      8.356933      2.913566
  C      -5.483485      6.993551      3.186984
  C      -4.368199      6.168481      2.986580
  C      -4.514991      4.694890      3.251949
  O      -5.401365      4.050570      2.698653
  N      -3.641667      4.096489      4.140063
  C      -2.646707      4.701601      4.803105
  C      -3.180743      6.718203      2.486344
  C      -9.311070     -3.353951      5.220943
  C      -8.725735     -2.842837      3.897006
  C      -9.046334     -1.389008      3.650926
  C     -10.181827     -1.018619      2.917867
  C     -10.510860      0.328514      2.738055
  C      -9.716064      1.323279      3.302312
  C      -8.568236      0.975151      4.029628
  C      -7.764097      2.062781      4.676741
  O      -8.266967      3.188952      4.837423
  N      -6.472360      1.726740      5.039604
  C      -5.978057      2.443160      6.022698
  C      -8.241937     -0.376364      4.187964
  H      -4.631452     -4.663224      8.792356
  H      -4.605776     -2.891493      8.931083
  H      -5.649555     -3.851172     10.008310
  H      -7.045425     -4.565378      8.049284
  H      -7.018843     -2.803100      8.189358
  H      -6.133521     -5.670468      6.097706
  H      -5.282109     -5.481969      3.770393
  H      -4.593241     -3.250555      2.870083
  H      -2.833205     -1.489976      6.183665
  H      -5.532515     -1.447581      6.659206
  H      -0.912164      8.948526     -0.397832
  H      -1.930638      7.490545     -0.285712
  H      -2.688278      9.092516     -0.391224
  H      -0.952395      8.106673      1.960704
  H      -1.716841      9.699633      1.858853
  H      -4.139904      9.964888      2.192793
  H      -6.251213      9.004926      3.086191
  H      -6.412125      6.554470      3.555054
  H      -2.447860      5.784123      4.797904
  H      -2.320397      6.068543      2.303088
  H     -10.407159     -3.262315      5.229196
  H      -8.919343     -2.770848      6.067437
  H      -9.051220     -4.410484      5.386112
  H      -9.120681     -3.448484      3.065852
  H      -7.635176     -2.983358      3.906381
  H     -10.811951     -1.797801      2.480366
  H     -11.393945      0.600309      2.156333
  H      -9.961437      2.379961      3.190701
  H      -6.677079      3.027159      6.651223
  H      -7.344003     -0.635338      4.749103
  N      -2.519080      1.626306      3.372229
  N      -2.787074      1.242412      2.143942
  H      -3.690412      0.741621      2.071710
  H      -2.002235      0.809193      1.651954
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.552575876703
  N      -2.159164      0.541074      6.180236
  Mo     -3.061327      2.078055      4.999800
  N      -4.681028      2.532402      6.359030
  C      -4.410579      3.394600      7.516659
  C      -3.454200      2.768151      8.520972
  N      -2.109485      2.597636      7.981008
  C      -1.404937      1.380639      8.346580
  C      -1.066534      0.510132      7.115350
  C      -1.333043      3.819257      7.849129
  C      -0.870427      4.095196      6.400092
  N      -1.935688      3.819088      5.472214
  H      -0.170125      0.908991      6.611854
  H      -0.840350     -0.522316      7.433358
  H      -0.473662      1.602116      8.900883
  H      -2.048910      0.791574      9.015900
  H      -0.528818      5.141157      6.313359
  H      -0.016007      3.444067      6.152390
  H      -1.959695      4.663941      8.174558
  H      -0.443825      3.802791      8.508467
  H      -5.358312      3.617877      8.034706
  H      -4.005809      4.365928      7.180259
  H      -3.842036      1.777603      8.795755
  H      -3.450545      3.391226      9.441041
  C      -5.242614     -3.792184      8.998938
  C      -6.381066     -3.694474      7.974393
  C      -5.871656     -3.585941      6.559425
  C      -5.777726     -4.713011      5.732006
  C      -5.301664     -4.605889      4.422184
  C      -4.914724     -3.366788      3.916222
  C      -4.976453     -2.232009      4.737167
  C      -4.594271     -0.898774      4.171105
  O      -4.893264     -0.596933      3.010156
  N      -3.893591     -0.037212      4.987670
  C      -2.953949     -0.450339      5.856057
  C      -5.450279     -2.351174      6.050130
  C      -1.844598      8.527676      0.030659
  C      -1.841157      8.637558      1.562104
  C      -3.098398      8.073655      2.175782
  C      -4.218505      8.884471      2.401746
  C      -5.406486      8.343098      2.900425
  C      -5.496288      6.980457      3.178848
  C      -4.377688      6.158297      2.984901
  C      -4.521125      4.685109      3.254442
  O      -5.406888      4.037391      2.704115
  N      -3.646115      4.091016      4.143901
  C      -2.651784      4.699531      4.804846
  C      -3.190417      6.710158      2.486478
  C      -9.344661     -3.342650      5.178610
  C      -8.744487     -2.822065      3.865031
  C      -9.058282     -1.365486      3.629288
  C     -10.190821     -0.983517      2.896994
  C     -10.514661      0.366216      2.730068
  C      -9.716637      1.352352      3.304820
  C      -8.570403      0.993543      4.029181
  C      -7.762188      2.072406      4.686412
  O      -8.260937      3.199004      4.855024
  N      -6.471504      1.728852      5.048351
  C      -5.974325      2.442129      6.032419
  C      -8.250178     -0.360917      4.176313
  H      -4.618207     -4.677153      8.807450
  H      -4.592641     -2.905951      8.947438
  H      -5.638001     -3.866041     10.022262
  H      -7.031707     -4.578153      8.060644
  H      -7.005333     -2.816087      8.203004
  H      -6.100421     -5.684402      6.114902
  H      -5.248331     -5.493121      3.788579
  H      -4.574200     -3.258670      2.885766
  H      -2.824092     -1.490414      6.194102
  H      -5.532872     -1.454824      6.670267
  H      -0.918771      8.938793     -0.397414
  H      -1.932887      7.477720     -0.284471
  H      -2.695429      9.077083     -0.397861
  H      -0.964831      8.103952      1.963733
  H      -1.733984      9.694202      1.854063
  H      -4.159512      9.952559      2.177484
  H      -6.270559      8.988852      3.067771
  H      -6.424623      6.539579      3.545618
  H      -2.454755      5.782403      4.797220
  H      -2.327145      6.062788      2.308414
  H     -10.440661     -3.244252      5.177911
  H      -8.957739     -2.770940      6.034580
  H      -9.093325     -4.402217      5.335646
  H      -9.132231     -3.419910      3.024643
  H      -7.654237     -2.964933      3.884636
  H     -10.823352     -1.755871      2.450897
  H     -11.395806      0.646736      2.149355
  H      -9.958177      2.410820      3.203768
  H      -6.670977      3.028480      6.661432
  H      -7.353483     -0.628427      4.735504
  N      -2.519289      1.623281      3.376294
  N      -2.791071      1.237794      2.149521
  H      -3.694034      0.736486      2.080805
  H      -2.007921      0.804776      1.654437
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.552561841544
  N      -2.160785      0.544299      6.175638
  Mo     -3.055478      2.083206      4.991527
  N      -4.683260      2.535393      6.341997
  C      -4.421031      3.396176      7.502271
  C      -3.470089      2.768508      8.510942
  N      -2.122144      2.599899      7.978158
  C      -1.418572      1.383126      8.347087
  C      -1.073782      0.512906      7.117122
  C      -1.346154      3.822592      7.853294
  C      -0.873077      4.098962      6.408043
  N      -1.932312      3.823512      5.473011
  H      -0.174608      0.912396      6.618952
  H      -0.849270     -0.519634      7.435835
  H      -0.489670      1.605596      8.905012
  H      -2.064838      0.793715      9.014078
  H      -0.530413      5.144779      6.323691
  H      -0.017461      3.447385      6.166174
  H      -1.976538      4.666295      8.173388
  H      -0.462482      3.807686      8.519843
  H      -5.372103      3.617224      8.015083
  H      -4.015579      4.368619      7.169805
  H      -3.858791      1.776970      8.780933
  H      -3.472257      3.389213      9.432614
  C      -5.276711     -3.789610      8.959243
  C      -6.405844     -3.695638      7.923816
  C      -5.882201     -3.584795      6.514210
  C      -5.781734     -4.709756      5.684916
  C      -5.289924     -4.600553      4.380924
  C      -4.895258     -3.361063      3.882276
  C      -4.965191     -2.228271      4.705055
  C      -4.578342     -0.893720      4.145542
  O      -4.871789     -0.587279      2.984420
  N      -3.887875     -0.033160      4.971818
  C      -2.952590     -0.447051      5.844733
  C      -5.453134     -2.349855      6.012548
  C      -1.828861      8.552356      0.038814
  C      -1.825077      8.654253      1.570779
  C      -3.082410      8.087613      2.181850
  C      -4.202031      8.897633      2.412660
  C      -5.390174      8.353985      2.908434
  C      -5.480628      6.989865      3.179239
  C      -4.362341      6.168455      2.980858
  C      -4.505987      4.693993      3.243356
  O      -5.387276      4.047606      2.684383
  N      -3.635338      4.097090      4.135487
  C      -2.645183      4.704841      4.803485
  C      -3.175010      6.722494      2.485085
  C      -9.359310     -3.327162      5.293998
  C      -8.760777     -2.851358      3.963467
  C      -9.064865     -1.400397      3.685879
  C     -10.193978     -1.031993      2.941398
  C     -10.510758      0.314426      2.739233
  C      -9.709047      1.311141      3.289970
  C      -8.565632      0.965762      4.025367
  C      -7.755861      2.057981      4.658369
  O      -8.251311      3.189902      4.799074
  N      -6.465478      1.720207      5.027254
  C      -5.974589      2.439981      6.009489
  C      -8.252055     -0.386154      4.207724
  H      -4.647356     -4.672130      8.772612
  H      -4.629339     -2.900984      8.914765
  H      -5.681226     -3.865771      9.978898
  H      -7.053510     -4.582108      8.003925
  H      -7.035808     -2.819939      8.146923
  H      -6.110117     -5.681437      6.061776
  H      -5.230549     -5.486586      3.746588
  H      -4.543346     -3.251092      2.855852
  H      -2.822634     -1.488032      6.180279
  H      -5.540205     -1.454650      6.633724
  H      -0.903161      8.965631     -0.387363
  H      -1.917353      7.504205     -0.281578
  H      -2.679570      9.103976     -0.386709
  H      -0.949110      8.118129      1.969482
  H      -1.717240      9.709168      1.868232
  H      -4.142579      9.966845      2.194222
  H      -6.253913      8.999112      3.079576
  H      -6.409019      6.547522      3.544040
  H      -2.449129      5.787866      4.799567
  H      -2.312167      6.075776      2.303505
  H     -10.454705     -3.222792      5.292609
  H      -8.967024     -2.730964      6.130795
  H      -9.112714     -4.382134      5.483618
  H      -9.155998     -3.471435      3.142933
  H      -7.671618     -3.001262      3.982926
  H     -10.830113     -1.812040      2.514167
  H     -11.390098      0.583819      2.150351
  H      -9.945968      2.367894      3.161981
  H      -6.676147      3.023431      6.635621
  H      -7.358743     -0.642844      4.777696
  N      -2.503673      1.630640      3.371000
  N      -2.766607      1.247951      2.141528
  H      -3.668605      0.745638      2.065374
  H      -1.980294      0.817678      1.649640
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.552585148329
  N      -2.168474      0.542023      6.178989
  Mo     -3.063300      2.081755      4.995983
  N      -4.688710      2.537032      6.347669
  C      -4.424107      3.397035      7.507871
  C      -3.472697      2.767826      8.515157
  N      -2.125712      2.597744      7.980407
  C      -1.422808      1.380434      8.349095
  C      -1.080347      0.509451      7.119072
  C      -1.348462      3.819675      7.854443
  C      -0.876025      4.094783      6.408709
  N      -1.936557      3.820595      5.474741
  H      -0.181308      0.907540      6.619508
  H      -0.856962     -0.523266      7.438045
  H      -0.493136      1.602261      8.905965
  H      -2.069007      0.791833      9.016882
  H      -0.531924      5.140056      6.323632
  H      -0.021650      3.441808      6.166453
  H      -1.977726      4.664219      8.174330
  H      -0.464542      3.804068      8.520488
  H      -5.374306      3.619017      8.021908
  H      -4.017759      4.369055      7.175304
  H      -3.862376      1.776703      8.785234
  H      -3.472886      3.388232      9.436988
  C      -5.223847     -3.801031      8.976115
  C      -6.370146     -3.695684      7.960797
  C      -5.870303     -3.583857      6.542796
  C      -5.791319     -4.706615      5.708607
  C      -5.322736     -4.596261      4.396139
  C      -4.930523     -3.357455      3.893858
  C      -4.979949     -2.226887      4.720942
  C      -4.597192     -0.892308      4.158569
  O      -4.900192     -0.585004      3.000109
  N      -3.899727     -0.032966      4.980244
  C      -2.962110     -0.448378      5.849829
  C      -5.444140     -2.349841      6.036742
  C      -1.833398      8.540460      0.031101
  C      -1.825150      8.644414      1.562936
  C      -3.082376      8.082009      2.178087
  C      -4.199332      8.895318      2.410438
  C      -5.387676      8.355494      2.909864
  C      -5.481028      6.991979      3.182909
  C      -4.365331      6.167337      2.983134
  C      -4.511951      4.693653      3.248279
  O      -5.395923      4.048449      2.692153
  N      -3.641014      4.096068      4.139551
  C      -2.648647      4.702659      4.805380
  C      -3.177767      6.717551      2.483632
  C      -9.345650     -3.333989      5.243454
  C      -8.747881     -2.840119      3.918983
  C      -9.058408     -1.387164      3.657324
  C     -10.188498     -1.015950      2.916032
  C     -10.509910      0.331297      2.726131
  C      -9.712181      1.325797      3.286592
  C      -8.568659      0.977409      4.020369
  C      -7.761937      2.066315      4.662845
  O      -8.259721      3.196203      4.811768
  N      -6.471834      1.727856      5.030922
  C      -5.980265      2.443990      6.015480
  C      -8.250389     -0.374926      4.190107
  H      -4.604180     -4.687204      8.775129
  H      -4.571350     -2.916629      8.923338
  H      -5.611100     -3.878227     10.002267
  H      -7.022457     -4.577923      8.049066
  H      -6.989904     -2.816478      8.197779
  H      -6.118708     -5.677557      6.088342
  H      -5.279873     -5.480721      3.758100
  H      -4.597043     -3.246094      2.861429
  H      -2.833244     -1.489405      6.185770
  H      -5.514541     -1.456110      6.661935
  H      -0.907789      8.950784     -0.398081
  H      -1.925520      7.492096     -0.287650
  H      -2.683877      9.093755     -0.392782
  H      -0.949552      8.106304      1.959906
  H      -1.713607      9.699440      1.858699
  H      -4.137658      9.964056      2.190204
  H      -6.249328      9.003124      3.082099
  H      -6.409715      6.552615      3.550553
  H      -2.450872      5.785349      4.800402
  H      -2.317106      6.068260      2.300723
  H     -10.441246     -3.235478      5.241692
  H      -8.957649     -2.744749      6.087305
  H      -9.093379     -4.389983      5.421749
  H      -9.139396     -3.452494      3.091084
  H      -7.658232     -2.985690      3.937645
  H     -10.821139     -1.794267      2.480582
  H     -11.389540      0.603040      2.138913
  H      -9.952366      2.382896      3.167501
  H      -6.681001      3.027813      6.642266
  H      -7.356417     -0.633611      4.757922
  N      -2.514523      1.627631      3.374671
  N      -2.779375      1.244215      2.145809
  H      -3.681718      0.741892      2.071215
  H      -1.993597      0.813321      1.653536
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.552570968196
  N      -2.161065      0.542217      6.177093
  Mo     -3.060615      2.080659      4.996207
  N      -4.681322      2.533805      6.354849
  C      -4.411896      3.395328      7.513086
  C      -3.456721      2.768179      8.518044
  N      -2.111570      2.597397      7.979403
  C      -1.408209      1.379710      8.344966
  C      -1.069676      0.509463      7.113564
  C      -1.334320      3.818723      7.849156
  C      -0.870126      4.095563      6.400811
  N      -1.934637      3.820746      5.471621
  H      -0.172261      0.907509      6.611110
  H      -0.845186     -0.523425      7.431336
  H      -0.477109      1.600371      8.899911
  H      -2.053098      0.790833      9.013668
  H      -0.528006      5.141447      6.315227
  H      -0.015810      3.444295      6.153403
  H      -1.960777      4.663493      8.174450
  H      -0.445855      3.801346      8.509294
  H      -5.360148      3.618257      8.030342
  H      -4.006708      4.366774      7.177542
  H      -3.845233      1.777647      8.791959
  H      -3.453882      3.390841      9.438394
  C      -5.274256     -3.783121      8.990499
  C      -6.404520     -3.685428      7.956803
  C      -5.883625     -3.579391      6.545938
  C      -5.784913     -4.707147      5.720476
  C      -5.299420     -4.601958      4.413891
  C      -4.908856     -3.363633      3.908893
  C      -4.975899     -2.228153      4.728186
  C      -4.593338     -0.894585      4.163087
  O      -4.884593     -0.594973      2.999617
  N      -3.893932     -0.033723      4.981411
  C      -2.956459     -0.448109      5.851513
  C      -5.457884     -2.345660      6.038170
  C      -1.838755      8.530078      0.030391
  C      -1.834045      8.639511      1.561865
  C      -3.091664      8.077307      2.176275
  C      -4.210230      8.889774      2.403782
  C      -5.398753      8.349936      2.902757
  C      -5.490633      6.987217      3.180057
  C      -4.373465      6.163414      2.984855
  C      -4.518841      4.690360      3.253813
  O      -5.405320      4.043936      2.703134
  N      -3.644158      4.094692      4.142506
  C      -2.650124      4.702189      4.804819
  C      -3.185680      6.713730      2.486025
  C      -9.315251     -3.353216      5.198552
  C      -8.730382     -2.832246      3.878270
  C      -9.052597     -1.377120      3.643482
  C     -10.192522     -1.001272      2.919725
  C     -10.522779      0.346953      2.752260
  C      -9.724386      1.337472      3.318900
  C      -8.571779      0.984453      4.036085
  C      -7.763335      2.067817      4.685373
  O      -8.267089      3.191261      4.860497
  N      -6.471076      1.727802      5.044439
  C      -5.974465      2.441406      6.028662
  C      -8.244794     -0.368350      4.182930
  H      -4.649543     -4.669037      8.804521
  H      -4.622977     -2.897565      8.943208
  H      -5.677793     -3.855602     10.010681
  H      -7.056708     -4.568353      8.038926
  H      -7.029588     -2.806150      8.179412
  H      -6.111621     -5.677724      6.101943
  H      -5.242137     -5.489953      3.781718
  H      -4.561892     -3.256718      2.880435
  H      -2.828423     -1.488447      6.189573
  H      -5.543880     -1.448546      6.656522
  H      -0.912681      8.939988     -0.398190
  H      -1.928820      7.480422     -0.284974
  H      -2.689055      9.080832     -0.397298
  H      -0.958300      8.104403      1.962648
  H      -1.725030      9.695843      1.854082
  H      -4.149647      9.957907      2.180287
  H      -6.261628      8.996946      3.071216
  H      -6.419407      6.547576      3.547127
  H      -2.453225      5.785078      4.799002
  H      -2.323676      6.065102      2.306745
  H     -10.411393     -3.260112      5.208022
  H      -8.922723     -2.777623      6.049589
  H      -9.056977     -4.411347      5.355339
  H      -9.123980     -3.432844      3.042732
  H      -7.639537     -2.970803      3.886951
  H     -10.825174     -1.777002      2.479738
  H     -11.409341      0.622834      2.177645
  H      -9.970799      2.394871      3.217188
  H      -6.671976      3.025444      6.658808
  H      -7.343111     -0.631332      4.736218
  N      -2.517267      1.626873      3.372904
  N      -2.787682      1.241990      2.145576
  H      -3.690919      0.740805      2.075351
  H      -2.003948      0.809513      1.651192
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.552592840288
  N      -2.161068      0.542495      6.176883
  Mo     -3.060067      2.081286      4.995783
  N      -4.681965      2.534521      6.352922
  C      -4.414095      3.395577      7.511786
  C      -3.459545      2.767913      8.517053
  N      -2.113883      2.597926      7.979129
  C      -1.410076      1.380563      8.345353
  C      -1.070409      0.510299      7.114148
  C      -1.337253      3.819812      7.850330
  C      -0.871414      4.096794      6.402630
  N      -1.934956      3.821567      5.472442
  H      -0.172903      0.909002      6.612389
  H      -0.845494     -0.522423      7.432096
  H      -0.479204      1.601931      8.900397
  H      -2.054797      0.791521      9.014089
  H      -0.529446      5.142738      6.317129
  H      -0.016732      3.445614      6.156294
  H      -1.964772      4.664133      8.174617
  H      -0.449844      3.803187      8.511860
  H      -5.362882      3.617761      8.028354
  H      -4.009042      4.367419      7.177207
  H      -3.847954      1.776996      8.789681
  H      -3.457517      3.389607      9.438041
  C      -5.259479     -3.789901      8.984311
  C      -6.394894     -3.687685      7.956697
  C      -5.880589     -3.579869      6.543501
  C      -5.787962     -4.706327      5.715379
  C      -5.307013     -4.599750      4.407186
  C      -4.915038     -3.361442      3.903276
  C      -4.976357     -2.227389      4.724913
  C      -4.591758     -0.894037      4.160749
  O      -4.889038     -0.590242      2.999889
  N      -3.893806     -0.033677      4.980873
  C      -2.955851     -0.448024      5.850577
  C      -5.453953     -2.346281      6.036443
  C      -1.837900      8.536130      0.032565
  C      -1.832816      8.642884      1.564216
  C      -3.090273      8.079523      2.178008
  C      -4.208988      8.891434      2.406843
  C      -5.397278      8.350634      2.905383
  C      -5.488804      6.987506      3.180911
  C      -4.371499      6.164239      2.984308
  C      -4.516427      4.690779      3.251458
  O      -5.401571      4.044366      2.698619
  N      -3.642953      4.094891      4.141346
  C      -2.649820      4.702739      4.804806
  C      -3.183951      6.715488      2.485911
  C      -9.338648     -3.344944      5.218764
  C      -8.740625     -2.837661      3.899309
  C      -9.054779     -1.383344      3.650285
  C     -10.187292     -1.008177      2.914546
  C     -10.511566      0.339940      2.736220
  C      -9.714157      1.331288      3.302740
  C      -8.568141      0.979165      4.030754
  C      -7.761543      2.064230      4.679833
  O      -8.260079      3.192744      4.836021
  N      -6.469778      1.725252      5.042152
  C      -5.974670      2.441163      6.025263
  C      -8.247263     -0.373926      4.189159
  H      -4.637545     -4.676681      8.793170
  H      -4.606389     -2.905719      8.935678
  H      -5.657624     -3.863715     10.006561
  H      -7.048277     -4.569565      8.040644
  H      -7.017129     -2.807716      8.184383
  H      -6.115115     -5.676956      6.096250
  H      -5.254213     -5.486828      3.773450
  H      -4.571639     -3.253576      2.873750
  H      -2.827134     -1.488585      6.187781
  H      -5.534971     -1.450037      6.656821
  H      -0.912059      8.947096     -0.395570
  H      -1.927722      7.486979     -0.284517
  H      -2.688437      9.087354     -0.394044
  H      -0.957015      8.107043      1.963914
  H      -1.723672      9.698694      1.858251
  H      -4.148673      9.959889      2.184765
  H      -6.260286      8.997202      3.074945
  H      -6.417386      6.547228      3.547753
  H      -2.453117      5.785651      4.799072
  H      -2.321800      6.067309      2.305732
  H     -10.434545     -3.247602      5.217537
  H      -8.951736     -2.763574      6.068388
  H      -9.085648     -4.402392      5.387025
  H      -9.129430     -3.443840      3.065496
  H      -7.650477     -2.980193      3.918231
  H     -10.819492     -1.784212      2.474404
  H     -11.392913      0.614896      2.153099
  H      -9.956426      2.388810      3.192818
  H      -6.673255      3.025035      6.654417
  H      -7.351168     -0.635866      4.752036
  N      -2.515380      1.627749      3.372886
  N      -2.784533      1.243657      2.145146
  H      -3.687313      0.741991      2.073758
  H      -2.000505      0.812186      1.650354
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.552587664794
  N      -2.162294      0.542604      6.176537
  Mo     -3.058630      2.081668      4.993542
  N      -4.684918      2.532994      6.346109
  C      -4.421181      3.393069      7.506553
  C      -3.469112      2.765156      8.513992
  N      -2.121692      2.596998      7.979856
  C      -1.417640      1.380157      8.347512
  C      -1.074290      0.510501      7.116834
  C      -1.345959      3.819825      7.854317
  C      -0.875236      4.097517      6.408430
  N      -1.935581      3.822173      5.474602
  H      -0.175613      0.909896      6.617671
  H      -0.849808     -0.522237      7.434975
  H      -0.488197      1.602401      8.904608
  H      -2.063284      0.790388      9.014791
  H      -0.533411      5.143627      6.324384
  H      -0.019539      3.446737      6.164793
  H      -1.975652      4.663330      8.176257
  H      -0.461084      3.804229      8.519154
  H      -5.371679      3.613954      8.020513
  H      -4.015930      4.365564      7.174069
  H      -3.857451      1.773544      8.784226
  H      -3.470461      3.385743      9.435732
  C      -5.246605     -3.792173      8.975696
  C      -6.385488     -3.687310      7.952062
  C      -5.875616     -3.579247      6.537297
  C      -5.789450     -4.704600      5.707217
  C      -5.311447     -4.597924      4.397885
  C      -4.916974     -3.360270      3.894459
  C      -4.973233     -2.227177      4.717665
  C      -4.588018     -0.893802      4.154171
  O      -4.889144     -0.587529      2.994958
  N      -3.891923     -0.033668      4.976106
  C      -2.955349     -0.448230      5.847205
  C      -5.446700     -2.346400      6.030584
  C      -1.832339      8.541274      0.034912
  C      -1.827638      8.646167      1.566684
  C      -3.085281      8.082140      2.179472
  C      -4.203889      8.893859      2.409298
  C      -5.392429      8.352462      2.906544
  C      -5.484293      6.988934      3.179882
  C      -4.366982      6.165875      2.982649
  C      -4.512028      4.692099      3.248000
  O      -5.395159      4.045801      2.691820
  N      -3.640167      4.095518      4.139071
  C      -2.649289      4.703449      4.805849
  C      -3.179259      6.717679      2.485320
  C      -9.344437     -3.336344      5.246164
  C      -8.750621     -2.841891      3.920146
  C      -9.061353     -1.388678      3.660640
  C     -10.194636     -1.016318      2.924742
  C     -10.516170      0.331230      2.737281
  C      -9.715393      1.324838      3.294969
  C      -8.568557      0.975349      4.023080
  C      -7.758625      2.063611      4.662578
  O      -8.257828      3.191684      4.820200
  N      -6.468365      1.723587      5.029236
  C      -5.976519      2.438851      6.014479
  C      -8.250227     -0.377296      4.190350
  H      -4.626911     -4.679820      8.781315
  H      -4.592268     -2.908976      8.925579
  H      -5.641278     -3.866340      9.999274
  H      -7.039795     -4.568353      8.037639
  H      -7.005592     -2.806618      8.182673
  H      -6.118589     -5.674655      6.087676
  H      -5.262961     -5.484351      3.763036
  H      -4.576129     -3.252027      2.864092
  H      -2.826730     -1.489001      6.183959
  H      -5.522375     -1.450746      6.652462
  H      -0.906425      8.952754     -0.392492
  H      -1.922120      7.492595     -0.283432
  H      -2.682708      9.092991     -0.391196
  H      -0.952060      8.109761      1.965922
  H      -1.718452      9.701541      1.862042
  H      -4.143344      9.962599      2.188832
  H      -6.255369      8.998875      3.076837
  H      -6.413032      6.548282      3.545818
  H      -2.453648      5.786539      4.801955
  H      -2.317253      6.069647      2.304373
  H     -10.440039     -3.236616      5.248196
  H      -8.952861     -2.748325      6.089166
  H      -9.092846     -4.392693      5.422672
  H      -9.145051     -3.453543      3.093052
  H      -7.660902     -2.987788      3.935276
  H     -10.829749     -1.794000      2.491760
  H     -11.398320      0.603939      2.154280
  H      -9.955588      2.382141      3.177847
  H      -6.677357      3.021548      6.642130
  H      -7.353875     -0.637169      4.753877
  N      -2.508600      1.629308      3.372221
  N      -2.772704      1.245344      2.143406
  H      -3.673885      0.740979      2.068954
  H      -1.986013      0.816465      1.650878
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.552594659222
  N      -2.162556      0.542699      6.176851
  Mo     -3.060132      2.081894      4.994945
  N      -4.683557      2.534558      6.350547
  C      -4.417139      3.395064      7.510097
  C      -3.463620      2.767073      8.516129
  N      -2.117305      2.597623      7.979636
  C      -1.413629      1.380307      8.346347
  C      -1.072947      0.510149      7.115304
  C      -1.340820      3.819752      7.852147
  C      -0.873090      4.097018      6.405147
  N      -1.935484      3.821993      5.473560
  H      -0.174868      0.908807      6.614490
  H      -0.848574     -0.522657      7.433333
  H      -0.483136      1.601848      8.901972
  H      -2.058720      0.791163      9.014687
  H      -0.531014      5.142976      6.320237
  H      -0.018140      3.445870      6.159778
  H      -1.969016      4.663850      8.175571
  H      -0.454386      3.803358      8.514924
  H      -5.366554      3.616803      8.025704
  H      -4.011882      4.367135      7.176415
  H      -3.852159      1.775923      8.787741
  H      -3.462798      3.388249      9.437474
  C      -5.254973     -3.791808      8.980833
  C      -6.391628     -3.687877      7.954692
  C      -5.878799     -3.579602      6.541021
  C      -5.788279     -4.705441      5.711961
  C      -5.308353     -4.598485      4.403393
  C      -4.915826     -3.360212      3.899873
  C      -4.975739     -2.226711      4.722277
  C      -4.591968     -0.892955      4.158581
  O      -4.889610     -0.588796      2.997916
  N      -3.894415     -0.032870      4.979306
  C      -2.957099     -0.447618      5.849515
  C      -5.451603     -2.346116      6.034341
  C      -1.835837      8.536982      0.031855
  C      -1.829875      8.643275      1.563531
  C      -3.087341      8.080479      2.177818
  C      -4.205400      8.892991      2.407636
  C      -5.393802      8.352698      2.906427
  C      -5.486095      6.989493      3.181292
  C      -4.369364      6.165648      2.983938
  C      -4.515005      4.692183      3.250662
  O      -5.399765      4.046140      2.696783
  N      -3.642169      4.095704      4.140827
  C      -2.649779      4.703378      4.805597
  C      -3.181739      6.716368      2.485154
  C      -9.337886     -3.342903      5.228295
  C      -8.742551     -2.839490      3.906234
  C      -9.056482     -1.385620      3.654142
  C     -10.189867     -1.011885      2.919072
  C     -10.513956      0.335929      2.738003
  C      -9.715589      1.328377      3.301202
  C      -8.568781      0.977593      4.028684
  C      -7.761196      2.064123      4.674080
  O      -8.260570      3.192102      4.831604
  N      -6.469748      1.725203      5.037529
  C      -5.975859      2.440709      6.021570
  C      -8.247999     -0.375217      4.189696
  H      -4.634162     -4.679023      8.788054
  H      -4.601144     -2.908164      8.932051
  H      -5.651853     -3.866093     10.003536
  H      -7.045553     -4.569342      8.038875
  H      -7.012857     -2.807587      8.183799
  H      -6.116009     -5.676004      6.092432
  H      -5.256912     -5.485214      3.769117
  H      -4.573564     -3.251926      2.870009
  H      -2.828885     -1.488292      6.186667
  H      -5.530806     -1.450191      6.655384
  H      -0.910030      8.947601     -0.396645
  H      -1.926394      7.488014     -0.285475
  H      -2.686286      9.088767     -0.394117
  H      -0.954233      8.106751      1.962588
  H      -1.719898      9.698893      1.857840
  H      -4.144510      9.961492      2.186011
  H      -6.256308      8.999718      3.076712
  H      -6.414775      6.549655      3.548381
  H      -2.453398      5.786337      4.800745
  H      -2.320152      6.067722      2.304182
  H     -10.433711     -3.245518      5.228821
  H      -8.949259     -2.758962      6.075434
  H      -9.084423     -4.399805      5.399206
  H      -9.133551     -3.447616      3.074911
  H      -7.652477     -2.982611      3.922923
  H     -10.822911     -1.788691      2.481520
  H     -11.396040      0.609739      2.155437
  H      -9.957730      2.385740      3.189023
  H      -6.675340      3.023737      6.650474
  H      -7.351419     -0.636059      4.752360
  N      -2.513641      1.628664      3.372622
  N      -2.780949      1.244585      2.144507
  H      -3.683254      0.742037      2.071948
  H      -1.995992      0.814094      1.650501
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658582-bNjR/orca E -6204.552595544174
  N      -2.160672      0.542742      6.176227
  Mo     -3.059252      2.081705      4.994696
  N      -4.682241      2.533472      6.351245
  C      -4.415492      3.394019      7.510715
  C      -3.461359      2.766354      8.516361
  N      -2.115180      2.597368      7.979430
  C      -1.411062      1.380171      8.345579
  C      -1.070670      0.510349      7.114239
  C      -1.339137      3.819719      7.851649
  C      -0.872702      4.097762      6.404340
  N      -1.935511      3.822331      5.473359
  H      -0.172921      0.909348      6.613123
  H      -0.845858     -0.522456      7.431974
  H      -0.480403      1.601798      8.900879
  H      -2.055738      0.790730      9.014041
  H      -0.531399      5.143982      6.319543
  H      -0.017454      3.447303      6.158120
  H      -1.967207      4.663551      8.176080
  H      -0.452049      3.803217      8.513564
  H      -5.364736      3.615514      8.026739
  H      -4.010638      4.366195      7.176871
  H      -3.849451      1.775096      8.788211
  H      -3.460397      3.387601      9.437659
  C      -5.258842     -3.790240      8.982650
  C      -6.394406     -3.684758      7.955495
  C      -5.880227     -3.577738      6.542217
  C      -5.789179     -4.704347      5.714212
  C      -5.308192     -4.598596      4.405954
  C      -4.915012     -3.360814      3.901688
  C      -4.975192     -2.226616      4.723112
  C      -4.590386     -0.893442      4.158721
  O      -4.888500     -0.589326      2.998164
  N      -3.892720     -0.033161      4.979131
  C      -2.955315     -0.447658      5.849367
  C      -5.452280     -2.344775      6.034875
  C      -1.836242      8.536365      0.032990
  C      -1.831466      8.643080      1.564639
  C      -3.089125      8.079876      2.178158
  C      -4.207748      8.891927      2.406884
  C      -5.396237      8.351239      2.905048
  C      -5.488053      6.988089      3.180339
  C      -4.370806      6.164696      2.983982
  C      -4.515938      4.691245      3.251025
  O      -5.400735      4.044841      2.697630
  N      -3.642688      4.095244      4.141098
  C      -2.650438      4.703393      4.805634
  C      -3.183083      6.715825      2.485886
  C      -9.337751     -3.344698      5.223324
  C      -8.741856     -2.839094      3.902321
  C      -9.056084     -1.384937      3.652280
  C     -10.189756     -1.010343      2.918083
  C     -10.514023      0.337677      2.738879
  C      -9.715534      1.329457      3.303096
  C      -8.568430      0.977835      4.029690
  C      -7.760679      2.063578      4.676191
  O      -8.259974      3.191413      4.834958
  N      -6.469097      1.724296      5.038887
  C      -5.974701      2.439519      6.022912
  C      -8.247515     -0.375156      4.188860
  H      -4.639305     -4.678543      8.790787
  H      -4.603494     -2.907709      8.934146
  H      -5.656747     -3.863505     10.005031
  H      -7.049877     -4.565102      8.039354
  H      -7.014392     -2.803372      8.183756
  H      -6.117475     -5.674514      6.095232
  H      -5.256437     -5.485880      3.772459
  H      -4.571847     -3.253542      2.872013
  H      -2.827113     -1.488231      6.186788
  H      -5.531845     -1.448291      6.655078
  H      -0.910303      8.947298     -0.394936
  H      -1.926068      7.487257     -0.284135
  H      -2.686636      9.087643     -0.393773
  H      -0.955862      8.107078      1.964500
  H      -1.722206      9.698840      1.858738
  H      -4.147211      9.960388      2.184950
  H      -6.259175      8.997908      3.074510
  H      -6.416776      6.547916      3.546923
  H      -2.454568      5.786451      4.800739
  H      -2.321020      6.067544      2.305791
  H     -10.433601     -3.247341      5.223573
  H      -8.949490     -2.762144      6.071566
  H      -9.084379     -4.401886      5.392617
  H      -9.132215     -3.446101      3.069866
  H      -7.651731     -2.981871      3.919409
  H     -10.822876     -1.786641      2.479738
  H     -11.396307      0.612173      2.156953
  H      -9.957784      2.386933      3.192386
  H      -6.673900      3.022431      6.652247
  H      -7.350700     -0.636692      4.750786
  N      -2.513237      1.628828      3.372096
  N      -2.781097      1.244540      2.144167
  H      -3.683254      0.741701      2.072132
  H      -1.996232      0.814346      1.649697
