112
Coordinates from ORCA-job /scratch/magstr/orcajob__5668093-0Okq/orca E -7214.349385143360
  N      -2.624290     -3.625559      2.676989
  C      -1.967780     -4.624053      1.856879
  C      -2.337717     -6.032804      2.302524
  N      -3.740688     -6.076285      2.665645
  C      -4.597986     -5.971560      1.503359
  C      -5.995413     -5.532911      1.922124
  N      -5.951438     -4.513146      2.953075
  Mo     -4.108438     -4.404432      3.871636
  N      -3.243076     -5.670280      5.225182
  C      -3.364674     -7.062996      4.857138
  C      -4.048637     -7.224521      3.494989
  H      -3.948654     -7.637534      5.601824
  H      -2.381130     -7.559996      4.794693
  H      -5.130833     -7.249585      3.630713
  H      -3.733505     -8.168434      3.018980
  H      -6.493218     -5.171534      1.007048
  H      -6.568295     -6.422309      2.249661
  H      -4.179052     -5.195760      0.860651
  H      -4.641445     -6.918009      0.938152
  H      -0.869541     -4.551864      1.928285
  H      -2.209368     -4.506354      0.784123
  H      -1.764224     -6.264298      3.198454
  H      -2.094808     -6.770575      1.519997
  C      -2.446742     -2.284469      2.128772
  C      -0.988859     -1.974836      1.701907
  C       0.060289     -2.104019      2.805311
  C       1.457693     -1.823432      2.250962
  C       2.562541     -2.067275      3.264261
  Cl      2.786220     -3.823436      3.565367
  C      -2.917524     -1.260635      3.169534
  C      -3.000260      0.177135      2.665179
  C      -3.953837      0.267899      1.479941
  C      -3.513474     -0.687379      0.377574
  C      -3.378398     -2.117696      0.893109
  C      -7.290861     -4.215066      3.437794
  C      -7.790620     -5.342318      4.398315
  C      -6.823625     -5.587490      5.550992
  C      -6.935166     -6.989906      6.149261
  C      -8.269684     -7.191937      6.848275
  Cl     -8.340613     -8.810373      7.623813
  C      -7.336365     -2.891117      4.219080
  C      -6.984379     -1.707715      3.325795
  C      -7.999617     -1.575302      2.196655
  C      -8.044393     -2.875052      1.401839
  C      -8.358566     -4.051226      2.322991
  C      -2.595875     -5.436249      6.516107
  C      -3.696084     -5.495300      7.616136
  C      -3.318854     -5.053679      9.028533
  C      -4.528400     -5.120361      9.962399
  C      -4.198146     -4.684916     11.379869
  Cl     -3.058667     -5.830054     12.168041
  C      -1.489758     -6.458850      6.872956
  C      -0.251525     -6.238224      6.009905
  C       0.448746     -4.932058      6.401219
  C      -0.529722     -3.971795      7.077919
  C      -1.923011     -4.041082      6.456398
  H      -0.712317     -2.626595      0.870603
  H      -0.954630     -0.954983      1.319585
  H       0.027796     -3.104477      3.237704
  H      -0.147930     -1.391368      3.603959
  H       1.638861     -2.442747      1.369391
  H       1.519204     -0.777390      1.939485
  H       2.331764     -1.616708      4.228879
  H       3.523936     -1.703699      2.902493
  H      -3.917758     -1.586253      3.448002
  H      -2.266745     -1.315666      4.042877
  H      -2.015144      0.545825      2.374398
  H      -3.359732      0.817722      3.474721
  H      -3.985331      1.290525      1.095504
  H      -4.960552      0.000538      1.805942
  H      -2.561235     -0.351182     -0.039157
  H      -4.244089     -0.672607     -0.436579
  H      -3.021119     -2.742954      0.070999
  H      -4.360332     -2.495223      1.198292
  H      -8.776768     -5.065193      4.774950
  H      -7.912103     -6.263083      3.822734
  H      -7.003683     -4.859239      6.344256
  H      -5.795850     -5.429593      5.163861
  H      -6.133715     -7.137383      6.874673
  H      -6.821576     -7.744602      5.367736
  H      -9.103441     -7.152284      6.149555
  H      -8.415318     -6.463682      7.645445
  H      -6.657096     -2.961941      5.061668
  H      -8.348593     -2.758541      4.610189
  H      -6.956530     -0.783307      3.909219
  H      -5.997024     -1.894189      2.896662
  H      -7.731279     -0.744871      1.539138
  H      -8.989330     -1.366536      2.612651
  H      -7.074332     -3.030043      0.925704
  H      -8.801587     -2.812218      0.615144
  H      -8.472807     -4.968882      1.744008
  H      -9.320305     -3.866019      2.809493
  H      -4.532920     -4.885000      7.264240
  H      -4.046473     -6.529604      7.665085
  H      -2.539135     -5.701100      9.430810
  H      -2.935832     -4.032393      9.020457
  H      -4.924200     -6.137860      9.979623
  H      -5.316891     -4.459740      9.593363
  H      -3.708572     -3.711723     11.395714
  H      -5.087259     -4.666518     12.009234
  H      -1.856396     -7.481048      6.779443
  H      -1.210053     -6.328586      7.918065
  H      -0.553717     -6.182964      4.962812
  H       0.436676     -7.081670      6.109749
  H       1.279491     -5.137784      7.080806
  H       0.868156     -4.466992      5.508819
  H      -0.152293     -2.949793      6.992772
  H      -0.592197     -4.201436      8.143397
  H      -2.545676     -3.314855      6.976680
  H      -1.865461     -3.771228      5.394748
  N      -4.464246     -2.718375      5.123639
  N      -4.701452     -1.594337      5.958308
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5668093-0Okq/orca E -7214.414674264526
  N      -2.618294     -3.623764      2.683149
  C      -1.958307     -4.618014      1.845768
  C      -2.311263     -6.032526      2.284901
  N      -3.722426     -6.083067      2.660168
  C      -4.591634     -5.968908      1.494888
  C      -5.983468     -5.533478      1.927542
  N      -5.932724     -4.516616      2.972599
  Mo     -4.088096     -4.408974      3.885079
  N      -3.221529     -5.682146      5.219381
  C      -3.337976     -7.083245      4.851161
  C      -4.027932     -7.244338      3.492730
  H      -3.917066     -7.661468      5.596767
  H      -2.350546     -7.574879      4.788555
  H      -5.112725     -7.272981      3.633418
  H      -3.713591     -8.186385      3.009926
  H      -6.487316     -5.163783      1.018046
  H      -6.557712     -6.423378      2.252351
  H      -4.174027     -5.186907      0.853395
  H      -4.637174     -6.911576      0.922347
  H      -0.858656     -4.538038      1.907740
  H      -2.209963     -4.492100      0.775249
  H      -1.727162     -6.269583      3.176665
  H      -2.071462     -6.765180      1.495225
  C      -2.446479     -2.269059      2.134056
  C      -0.990165     -1.967942      1.697363
  C       0.071117     -2.102165      2.790595
  C       1.466062     -1.826918      2.223040
  C       2.586785     -2.074425      3.219531
  Cl      2.816976     -3.835364      3.519720
  C      -2.904698     -1.236713      3.176935
  C      -2.989396      0.200251      2.666794
  C      -3.957427      0.287488      1.489179
  C      -3.529389     -0.673660      0.383610
  C      -3.389812     -2.104300      0.903987
  C      -7.285993     -4.221673      3.456999
  C      -7.808607     -5.351233      4.410429
  C      -6.892353     -5.624084      5.602534
  C      -7.046579     -7.030186      6.187391
  C      -8.411058     -7.220203      6.830171
  Cl     -8.539437     -8.845724      7.594134
  C      -7.344307     -2.894706      4.240088
  C      -6.982528     -1.703965      3.353273
  C      -7.980759     -1.577300      2.203632
  C      -8.007852     -2.879610      1.403515
  C      -8.332545     -4.059878      2.321331
  C      -2.573625     -5.431964      6.515224
  C      -3.678029     -5.491459      7.609572
  C      -3.308103     -5.040325      9.021246
  C      -4.522971     -5.106535      9.949834
  C      -4.211226     -4.662235     11.369931
  Cl     -3.072230     -5.796360     12.185949
  C      -1.461534     -6.448582      6.873091
  C      -0.220394     -6.222810      6.011103
  C       0.471760     -4.906762      6.404758
  C      -0.516751     -3.948347      7.079900
  C      -1.909858     -4.024890      6.453909
  H      -0.721646     -2.623505      0.860186
  H      -0.956865     -0.944915      1.311612
  H       0.038549     -3.106995      3.225170
  H      -0.126812     -1.387011      3.596191
  H       1.636162     -2.447561      1.335133
  H       1.527664     -0.776186      1.910561
  H       2.371693     -1.622424      4.191204
  H       3.546344     -1.710910      2.843826
  H      -3.905253     -1.552540      3.470105
  H      -2.245844     -1.292221      4.048624
  H      -2.002338      0.569585      2.362535
  H      -3.339027      0.845738      3.481594
  H      -3.993758      1.312446      1.099910
  H      -4.966249      0.020273      1.830099
  H      -2.577763     -0.337135     -0.046197
  H      -4.269712     -0.662547     -0.426874
  H      -3.039662     -2.736703      0.078368
  H      -4.372856     -2.480413      1.219561
  H      -8.805265     -5.061566      4.759794
  H      -7.923970     -6.272108      3.824107
  H      -7.092105     -4.895151      6.396097
  H      -5.848014     -5.483613      5.265887
  H      -6.274558     -7.194318      6.947374
  H      -6.910306     -7.784501      5.402987
  H      -9.218518     -7.164137      6.097129
  H      -8.580557     -6.492333      7.627815
  H      -6.676865     -2.961009      5.097012
  H      -8.367227     -2.768352      4.616470
  H      -6.967218     -0.779116      3.942227
  H      -5.983194     -1.879674      2.937896
  H      -7.705857     -0.740153      1.550301
  H      -8.982980     -1.374289      2.604554
  H      -7.025538     -3.030823      0.939578
  H      -8.754424     -2.819656      0.601419
  H      -8.435107     -4.982351      1.739270
  H      -9.305167     -3.877772      2.794828
  H      -4.518287     -4.884867      7.248888
  H      -4.026855     -6.531477      7.663047
  H      -2.523745     -5.683679      9.432793
  H      -2.927110     -4.013016      9.008724
  H      -4.917011     -6.129644      9.969323
  H      -5.314692     -4.448473      9.568771
  H      -3.726282     -3.682771     11.386371
  H      -5.109882     -4.643852     11.991133
  H      -1.825003     -7.476474      6.782019
  H      -1.185268     -6.313458      7.922737
  H      -0.521483     -6.172118      4.958385
  H       0.474548     -7.064661      6.113022
  H       1.304997     -5.107734      7.088764
  H       0.893472     -4.437187      5.510477
  H      -0.144614     -2.920356      6.996315
  H      -0.581918     -4.177890      8.149647
  H      -2.544748     -3.299138      6.968721
  H      -1.848028     -3.751215      5.392126
  N      -4.428137     -2.783273      5.154905
  N      -4.630139     -1.786666      5.937878
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5668093-0Okq/orca E -7214.452487929503
  N      -2.608142     -3.615006      2.683959
  C      -1.941686     -4.612532      1.831282
  C      -2.282210     -6.034184      2.269497
  N      -3.704800     -6.089487      2.658359
  C      -4.589101     -5.976375      1.487757
  C      -5.979615     -5.540263      1.933371
  N      -5.923849     -4.513694      2.989098
  Mo     -4.072369     -4.393413      3.900356
  N      -3.202187     -5.676967      5.222942
  C      -3.309786     -7.093575      4.858182
  C      -4.005169     -7.263998      3.500217
  H      -3.882575     -7.673415      5.607612
  H      -2.317440     -7.576980      4.797706
  H      -5.091214     -7.297984      3.645688
  H      -3.689332     -8.204825      3.014722
  H      -6.489423     -5.170099      1.027138
  H      -6.553728     -6.428594      2.262910
  H      -4.174927     -5.193238      0.842561
  H      -4.635677     -6.919289      0.915033
  H      -0.841430     -4.525998      1.885606
  H      -2.201413     -4.482667      0.762688
  H      -1.690096     -6.272163      3.158177
  H      -2.045355     -6.765830      1.477305
  C      -2.440305     -2.252205      2.128194
  C      -0.985260     -1.957597      1.685965
  C       0.080257     -2.092288      2.776985
  C       1.475526     -1.823699      2.205887
  C       2.601616     -2.070670      3.196518
  Cl      2.833114     -3.834289      3.504348
  C      -2.892080     -1.212818      3.170201
  C      -2.981581      0.221902      2.653012
  C      -3.959906      0.300573      1.480984
  C      -3.538250     -0.665412      0.375107
  C      -3.391816     -2.093916      0.902723
  C      -7.293756     -4.223138      3.468533
  C      -7.834366     -5.349740      4.419452
  C      -6.963538     -5.638448      5.644531
  C      -7.150283     -7.044092      6.223330
  C      -8.537775     -7.224802      6.817168
  Cl     -8.710155     -8.851986      7.577145
  C      -7.365253     -2.890542      4.246234
  C      -6.996867     -1.697214      3.360106
  C      -7.980560     -1.582874      2.193915
  C      -7.990805     -2.890282      1.396212
  C      -8.322763     -4.070091      2.315662
  C      -2.548477     -5.424266      6.525518
  C      -3.652835     -5.490150      7.617910
  C      -3.286925     -5.047273      9.033034
  C      -4.506666     -5.119903      9.955090
  C      -4.210445     -4.685408     11.381527
  Cl     -3.075950     -5.823106     12.207108
  C      -1.433579     -6.442301      6.868845
  C      -0.195600     -6.206389      6.002105
  C       0.496698     -4.889561      6.405861
  C      -0.490860     -3.937841      7.096996
  C      -1.886228     -4.010670      6.474701
  H      -0.720297     -2.617744      0.848019
  H      -0.951368     -0.934050      1.294460
  H       0.046137     -3.098474      3.217108
  H      -0.113544     -1.373062      3.583707
  H       1.641527     -2.448367      1.317188
  H       1.539692     -0.771569      1.889192
  H       2.393643     -1.614328      4.169951
  H       3.561734     -1.709961      2.814971
  H      -3.892897     -1.522482      3.474110
  H      -2.227996     -1.266012      4.040962
  H      -1.995345      0.593846      2.338600
  H      -3.325753      0.871324      3.469672
  H      -4.003101      1.325519      1.086394
  H      -4.968561      0.030829      1.833535
  H      -2.589042     -0.326872     -0.064981
  H      -4.285296     -0.661020     -0.431986
  H      -3.045906     -2.733141      0.077495
  H      -4.374474     -2.469398      1.226638
  H      -8.839269     -5.049662      4.742876
  H      -7.941412     -6.272361      3.828829
  H      -7.182835     -4.905992      6.433286
  H      -5.908305     -5.513581      5.352707
  H      -6.404899     -7.215419      7.012448
  H      -6.991433     -7.800580      5.441914
  H      -9.320767     -7.161614      6.055883
  H      -8.730586     -6.494574      7.610011
  H      -6.709310     -2.948713      5.115253
  H      -8.396140     -2.769267      4.608416
  H      -6.994176     -0.769777      3.948546
  H      -5.988221     -1.863294      2.956930
  H      -7.702000     -0.743563      1.541081
  H      -8.992198     -1.385155      2.580606
  H      -6.999499     -3.038466      0.944031
  H      -8.727660     -2.837318      0.582135
  H      -8.414213     -4.997729      1.736139
  H      -9.304160     -3.889966      2.776538
  H      -4.493745     -4.880951      7.257607
  H      -4.003383     -6.532922      7.665722
  H      -2.501542     -5.693381      9.444948
  H      -2.904749     -4.017381      9.028281
  H      -4.901608     -6.145766      9.964195
  H      -5.298011     -4.458261      9.571419
  H      -3.726854     -3.703389     11.410367
  H      -5.116258     -4.671820     11.995300
  H      -1.797750     -7.471668      6.771036
  H      -1.153787     -6.315544      7.921157
  H      -0.503198     -6.147554      4.948933
  H       0.502895     -7.048890      6.091684
  H       1.335585     -5.096481      7.084368
  H       0.914320     -4.407971      5.511977
  H      -0.120869     -2.906193      7.022856
  H      -0.551433     -4.177777      8.167150
  H      -2.525662     -3.289901      6.994911
  H      -1.823133     -3.722870      5.415960
  N      -4.401283     -2.801616      5.168395
  N      -4.571296     -1.921462      5.878273
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5668093-0Okq/orca E -7214.457845586349
  N      -2.632001     -3.609746      2.666197
  C      -1.959461     -4.596433      1.802555
  C      -2.270867     -6.022575      2.239487
  N      -3.691583     -6.102028      2.641375
  C      -4.594836     -5.989929      1.481904
  C      -5.981048     -5.572235      1.948014
  N      -5.917642     -4.544704      3.003604
  Mo     -4.067662     -4.401446      3.894740
  N      -3.194389     -5.680418      5.202981
  C      -3.277137     -7.098993      4.839852
  C      -3.976595     -7.278156      3.489237
  H      -3.836489     -7.688199      5.591693
  H      -2.274254     -7.560329      4.780562
  H      -5.064385     -7.320557      3.633736
  H      -3.653145     -8.215386      3.001184
  H      -6.509476     -5.203960      1.052140
  H      -6.544436     -6.463098      2.287457
  H      -4.190152     -5.203024      0.832816
  H      -4.636940     -6.932759      0.908443
  H      -0.860013     -4.489817      1.843141
  H      -2.233672     -4.464248      0.737854
  H      -1.668548     -6.262828      3.122919
  H      -2.035925     -6.748438      1.441154
  C      -2.471953     -2.236535      2.116528
  C      -1.013185     -1.961877      1.678771
  C       0.054261     -2.137924      2.761630
  C       1.454692     -1.880184      2.197823
  C       2.583571     -2.172363      3.172104
  Cl      2.793839     -3.951865      3.434244
  C      -2.915000     -1.191835      3.157223
  C      -2.983010      0.242937      2.631486
  C      -3.950604      0.331260      1.448420
  C      -3.539253     -0.648071      0.347547
  C      -3.413405     -2.077631      0.884235
  C      -7.278601     -4.231239      3.501053
  C      -7.814014     -5.368024      4.428262
  C      -6.938036     -5.668421      5.646763
  C      -7.112155     -7.082665      6.210085
  C      -8.495534     -7.286685      6.804561
  Cl     -8.659060     -8.930309      7.542575
  C      -7.305647     -2.905000      4.295125
  C      -6.925930     -1.699512      3.429317
  C      -7.903538     -1.553466      2.259366
  C      -7.954402     -2.853116      1.446949
  C      -8.304649     -4.041351      2.351189
  C      -2.564493     -5.406430      6.519941
  C      -3.685324     -5.478064      7.592314
  C      -3.329599     -5.039901      9.013572
  C      -4.550395     -5.099784      9.935864
  C      -4.265665     -4.659037     11.362121
  Cl     -3.140421     -5.796012     12.212514
  C      -1.445140     -6.414991      6.873117
  C      -0.192369     -6.161336      6.031263
  C       0.472463     -4.828834      6.443132
  C      -0.539977     -3.886281      7.116276
  C      -1.924481     -3.979985      6.471169
  H      -0.761244     -2.610773      0.825200
  H      -0.962284     -0.931820      1.298288
  H       0.003288     -3.154499      3.181154
  H      -0.126914     -1.438097      3.591839
  H       1.609104     -2.479383      1.286878
  H       1.538643     -0.819014      1.907312
  H       2.391360     -1.738873      4.161314
  H       3.548684     -1.815096      2.795656
  H      -3.924047     -1.480600      3.462151
  H      -2.264328     -1.255158      4.040653
  H      -1.987318      0.604313      2.324440
  H      -3.322105      0.901860      3.445436
  H      -3.983661      1.357563      1.050543
  H      -4.966355      0.076226      1.797661
  H      -2.581914     -0.323183     -0.091934
  H      -4.280701     -0.636807     -0.467306
  H      -3.071932     -2.732844      0.066840
  H      -4.405056     -2.438883      1.203534
  H      -8.823404     -5.074268      4.752540
  H      -7.924165     -6.285235      3.824372
  H      -7.143887     -4.939584      6.446536
  H      -5.879402     -5.540886      5.357810
  H      -6.360919     -7.261080      6.993715
  H      -6.946452     -7.828307      5.416475
  H      -9.284325     -7.215848      6.047268
  H      -8.694243     -6.568192      7.609233
  H      -6.650088     -2.985260      5.166340
  H      -8.332853     -2.771382      4.669252
  H      -6.908006     -0.781936      4.036351
  H      -5.914454     -1.860731      3.027037
  H      -7.609140     -0.710067      1.615049
  H      -8.912129     -1.333282      2.649273
  H      -6.969363     -3.019430      0.981256
  H      -8.694219     -2.772240      0.635418
  H      -8.422233     -4.961293      1.761214
  H      -9.281509     -3.849876      2.822747
  H      -4.519121     -4.861281      7.221929
  H      -4.047879     -6.520251      7.629521
  H      -2.544701     -5.686914      9.431721
  H      -2.938498     -4.010307      9.009522
  H      -4.958714     -6.122317      9.948746
  H      -5.338963     -4.434565      9.544365
  H      -3.778869     -3.676445     11.390742
  H      -5.177527     -4.635235     11.969380
  H      -1.799594     -7.449080      6.770401
  H      -1.189033     -6.288943      7.934439
  H      -0.481959     -6.112226      4.969867
  H       0.518248     -6.994612      6.131401
  H       1.306700     -5.020445      7.134879
  H       0.900857     -4.342069      5.554804
  H      -0.183234     -2.847296      7.049398
  H      -0.616423     -4.121834      8.188839
  H      -2.590780     -3.260264      6.963201
  H      -1.842481     -3.689935      5.412308
  N      -4.397642     -2.867569      5.185800
  N      -4.562029     -2.015475      5.917882
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5668093-0Okq/orca E -7214.461445514301
  N      -2.654706     -3.607711      2.648695
  C      -1.979522     -4.585104      1.772889
  C      -2.261737     -6.012250      2.212083
  N      -3.679368     -6.113130      2.625206
  C      -4.596602     -6.003806      1.474842
  C      -5.974826     -5.605525      1.958855
  N      -5.908055     -4.579647      3.014419
  Mo     -4.062936     -4.398082      3.886461
  N      -3.193470     -5.671206      5.180928
  C      -3.261306     -7.092373      4.828290
  C      -3.958916     -7.283782      3.485013
  H      -3.809834     -7.683659      5.586194
  H      -2.249902     -7.536114      4.774802
  H      -5.049009     -7.328024      3.622514
  H      -3.630779     -8.221621      3.000136
  H      -6.522971     -5.238004      1.074405
  H      -6.528381     -6.498820      2.306698
  H      -4.197894     -5.216312      0.820813
  H      -4.632909     -6.948375      0.902699
  H      -0.881814     -4.461858      1.799673
  H      -2.267557     -4.451032      0.712017
  H      -1.651032     -6.254953      3.091347
  H      -2.029833     -6.735507      1.409770
  C      -2.496733     -2.214078      2.129224
  C      -1.033284     -1.941469      1.705928
  C       0.028270     -2.161437      2.784783
  C       1.436710     -1.902110      2.245464
  C       2.557531     -2.243212      3.210628
  Cl      2.748060     -4.039639      3.414643
  C      -2.928507     -1.196694      3.200315
  C      -2.986291      0.250984      2.704000
  C      -3.948822      0.376375      1.518211
  C      -3.547757     -0.583119      0.394015
  C      -3.433418     -2.027201      0.899457
  C      -7.279142     -4.262590      3.509559
  C      -7.814707     -5.405526      4.414816
  C      -6.980407     -5.678224      5.667738
  C      -7.136983     -7.091940      6.238620
  C      -8.534243     -7.334432      6.780344
  Cl     -8.687429     -8.982356      7.524156
  C      -7.334747     -2.932634      4.293585
  C      -6.957868     -1.717771      3.442481
  C      -7.891867     -1.590440      2.235199
  C      -7.910708     -2.895454      1.429352
  C      -8.270562     -4.084668      2.328129
  C      -2.555677     -5.380831      6.502201
  C      -3.679964     -5.414098      7.567804
  C      -3.307490     -4.981432      8.986748
  C      -4.522473     -4.982451      9.916975
  C      -4.226129     -4.535336     11.336830
  Cl     -3.141476     -5.701535     12.213023
  C      -1.463642     -6.419902      6.848466
  C      -0.206458     -6.206461      6.002516
  C       0.494384     -4.886790      6.403123
  C      -0.489060     -3.913519      7.079541
  C      -1.880000     -3.969281      6.441747
  H      -0.783133     -2.562206      0.828460
  H      -0.970855     -0.900058      1.350820
  H      -0.035804     -3.190742      3.174015
  H      -0.153121     -1.493214      3.644345
  H       1.593250     -2.464370      1.308749
  H       1.539916     -0.830232      1.991965
  H       2.369732     -1.843675      4.216934
  H       3.531029     -1.884687      2.853815
  H      -3.941064     -1.477260      3.514707
  H      -2.285277     -1.290824      4.089322
  H      -1.985009      0.614848      2.408417
  H      -3.317280      0.896094      3.534653
  H      -3.979742      1.414244      1.146225
  H      -4.968798      0.122285      1.861895
  H      -2.585926     -0.255245     -0.039856
  H      -4.285829     -0.545503     -0.425393
  H      -3.097551     -2.675705      0.072274
  H      -4.431435     -2.387053      1.207434
  H      -8.846814     -5.135841      4.695700
  H      -7.889721     -6.329748      3.812001
  H      -7.217600     -4.940933      6.454538
  H      -5.910313     -5.534538      5.427611
  H      -6.408834     -7.246968      7.051086
  H      -6.916604     -7.838725      5.456126
  H      -9.299327     -7.287396      5.994855
  H      -8.786621     -6.616164      7.572565
  H      -6.714289     -2.995751      5.191364
  H      -8.376974     -2.818576      4.640529
  H      -6.974379     -0.801479      4.054451
  H      -5.926120     -1.844045      3.079200
  H      -7.590192     -0.742664      1.596612
  H      -8.917652     -1.376972      2.590531
  H      -6.911310     -3.056719      0.985941
  H      -8.627205     -2.825042      0.594071
  H      -8.367869     -5.011117      1.741494
  H      -9.263341     -3.904627      2.776713
  H      -4.490053     -4.767230      7.191701
  H      -4.088300     -6.441990      7.606202
  H      -2.540184     -5.649975      9.410074
  H      -2.874341     -3.965888      8.971630
  H      -4.979456     -5.986586      9.942340
  H      -5.288965     -4.290862      9.518728
  H      -3.703998     -3.568735     11.356866
  H      -5.137725     -4.467517     11.943577
  H      -1.852690     -7.443981      6.756702
  H      -1.203910     -6.298363      7.912414
  H      -0.500007     -6.160114      4.939280
  H       0.483125     -7.059333      6.100091
  H       1.331431     -5.096321      7.089250
  H       0.933733     -4.414692      5.510089
  H      -0.104417     -2.882475      7.013432
  H      -0.567541     -4.141361      8.156067
  H      -2.531524     -3.224272      6.916945
  H      -1.788009     -3.676376      5.382463
  N      -4.363548     -2.907616      5.162150
  N      -4.504200     -2.054409      5.917736
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5668093-0Okq/orca E -7214.462852046115
  N      -2.681842     -3.609725      2.621931
  C      -2.005710     -4.573069      1.731447
  C      -2.258781     -6.005142      2.167861
  N      -3.670018     -6.134257      2.589802
  C      -4.600607     -6.035849      1.449921
  C      -5.976810     -5.660682      1.948586
  N      -5.908641     -4.637125      3.004793
  Mo     -4.070533     -4.412853      3.858968
  N      -3.197307     -5.673229      5.149561
  C      -3.238555     -7.095151      4.798113
  C      -3.934339     -7.300270      3.458910
  H      -3.772151     -7.696391      5.559040
  H      -2.218243     -7.516487      4.743349
  H      -5.023583     -7.354500      3.593993
  H      -3.597325     -8.237217      2.977937
  H      -6.539810     -5.297666      1.072701
  H      -6.516103     -6.560646      2.301412
  H      -4.216551     -5.245386      0.791955
  H      -4.626891     -6.981244      0.877374
  H      -0.910344     -4.433881      1.744935
  H      -2.308153     -4.435470      0.674912
  H      -1.639075     -6.245572      3.041075
  H      -2.022241     -6.721969      1.360640
  C      -2.510725     -2.200160      2.139104
  C      -1.042313     -1.922363      1.731691
  C       0.018244     -2.178655      2.801720
  C       1.424197     -1.889015      2.275738
  C       2.549958     -2.277573      3.213676
  Cl      2.751433     -4.083714      3.312386
  C      -2.937216     -1.208420      3.231810
  C      -2.974276      0.250527      2.769019
  C      -3.923358      0.414704      1.578574
  C      -3.527996     -0.524464      0.436540
  C      -3.436821     -1.979912      0.911329
  C      -7.274892     -4.303518      3.524743
  C      -7.804547     -5.443779      4.431214
  C      -6.963078     -5.719818      5.676349
  C      -7.124458     -7.130289      6.252854
  C      -8.519756     -7.365647      6.799016
  Cl     -8.680935     -9.013955      7.542164
  C      -7.286995     -2.980899      4.316612
  C      -6.910527     -1.764877      3.471114
  C      -7.853635     -1.610340      2.276093
  C      -7.919736     -2.909099      1.466062
  C      -8.287515     -4.092369      2.364828
  C      -2.562505     -5.363614      6.477565
  C      -3.701072     -5.354740      7.524443
  C      -3.336170     -4.913774      8.941434
  C      -4.559658     -4.868115      9.855865
  C      -4.272741     -4.403238     11.269537
  Cl     -3.223086     -5.577217     12.180628
  C      -1.492769     -6.413983      6.859139
  C      -0.222907     -6.247487      6.024450
  C       0.496732     -4.932459      6.399297
  C      -0.473357     -3.930313      7.047585
  C      -1.857934     -3.969294      6.396271
  H      -0.791602     -2.509415      0.831523
  H      -0.973904     -0.871094      1.408818
  H      -0.039005     -3.221954      3.152341
  H      -0.168518     -1.550883      3.689823
  H       1.580887     -2.395515      1.307814
  H       1.526767     -0.805548      2.077853
  H       2.368060     -1.939761      4.243096
  H       3.520605     -1.896511      2.874562
  H      -3.953342     -1.479115      3.540873
  H      -2.307079     -1.334482      4.125052
  H      -1.966620      0.610799      2.492455
  H      -3.302969      0.880526      3.611428
  H      -3.942248      1.460748      1.231597
  H      -4.949210      0.166609      1.908917
  H      -2.559154     -0.200578      0.016288
  H      -4.257034     -0.457398     -0.388287
  H      -3.106015     -2.619008      0.075870
  H      -4.441791     -2.331592      1.204665
  H      -8.835402     -5.174782      4.718600
  H      -7.892497     -6.367332      3.830788
  H      -7.178709     -4.975662      6.462163
  H      -5.893248     -5.588173      5.430852
  H      -6.392978     -7.288598      7.061273
  H      -6.908658     -7.879248      5.471368
  H      -9.289327     -7.313907      6.018663
  H      -8.767040     -6.647570      7.592570
  H      -6.654666     -3.056114      5.206595
  H      -8.320948     -2.855574      4.686128
  H      -6.905115     -0.856418      4.093965
  H      -5.882646     -1.892176      3.097168
  H      -7.542105     -0.766809      1.637736
  H      -8.868915     -1.370972      2.645071
  H      -6.935195     -3.093427      0.999467
  H      -8.649478     -2.816759      0.645151
  H      -8.426454     -5.012147      1.778459
  H      -9.265182     -3.891312      2.837722
  H      -4.486357     -4.690360      7.129160
  H      -4.141828     -6.368484      7.567705
  H      -2.589134     -5.592373      9.383940
  H      -2.875774     -3.910864      8.916964
  H      -5.047326     -5.857258      9.891621
  H      -5.304179     -4.164906      9.436817
  H      -3.729939     -3.448324     11.282781
  H      -5.188808     -4.305429     11.864466
  H      -1.902506     -7.430685      6.793901
  H      -1.243471     -6.272132      7.923067
  H      -0.502617     -6.225804      4.956937
  H       0.449269     -7.109928      6.150108
  H       1.325990     -5.140840      7.094653
  H       0.951571     -4.488209      5.500476
  H      -0.068322     -2.908212      6.971047
  H      -0.566729     -4.136622      8.127027
  H      -2.500490     -3.200287      6.841734
  H      -1.747090     -3.692815      5.334135
  N      -4.398984     -2.960863      5.120808
  N      -4.555404     -2.117665      5.886442
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5668093-0Okq/orca E -7214.463613308609
  N      -2.706720     -3.592301      2.596256
  C      -2.042190     -4.547919      1.691669
  C      -2.280574     -5.982517      2.126695
  N      -3.683530     -6.123713      2.563790
  C      -4.631056     -6.029373      1.439053
  C      -6.002818     -5.665589      1.959348
  N      -5.924103     -4.646543      3.016617
  Mo     -4.079480     -4.400416      3.845266
  N      -3.193425     -5.659555      5.124482
  C      -3.220665     -7.079795      4.767745
  C      -3.930855     -7.288009      3.436846
  H      -3.738402     -7.690079      5.532560
  H      -2.196609     -7.489129      4.698717
  H      -5.017244     -7.347088      3.584501
  H      -3.596188     -8.224820      2.953795
  H      -6.583552     -5.303514      1.094371
  H      -6.530310     -6.570901      2.317485
  H      -4.263315     -5.235966      0.776656
  H      -4.658696     -6.973481      0.863925
  H      -0.947728     -4.403147      1.687130
  H      -2.362859     -4.407689      0.640702
  H      -1.648678     -6.221496      2.990698
  H      -2.047013     -6.694639      1.314165
  C      -2.501130     -2.180103      2.134994
  C      -1.022805     -1.931727      1.744749
  C       0.017394     -2.228779      2.822766
  C       1.435405     -1.957092      2.323391
  C       2.536242     -2.402862      3.264285
  Cl      2.684114     -4.215529      3.311927
  C      -2.911581     -1.189309      3.231839
  C      -2.905944      0.273998      2.785349
  C      -3.838117      0.471507      1.588380
  C      -3.455441     -0.464956      0.441358
  C      -3.408992     -1.925585      0.902715
  C      -7.291593     -4.325511      3.546568
  C      -7.792805     -5.478442      4.452863
  C      -6.944948     -5.735289      5.696211
  C      -7.077838     -7.148753      6.271660
  C      -8.469465     -7.415032      6.811710
  Cl     -8.596517     -9.068130      7.547376
  C      -7.327956     -3.004506      4.336301
  C      -6.985313     -1.781175      3.488248
  C      -7.930295     -1.648743      2.293579
  C      -7.973027     -2.950591      1.489293
  C      -8.314972     -4.135396      2.392787
  C      -2.559833     -5.341991      6.453738
  C      -3.703765     -5.328384      7.494257
  C      -3.347654     -4.881625      8.911036
  C      -4.575750     -4.837994      9.817798
  C      -4.298423     -4.359449     11.228005
  Cl     -3.238438     -5.515091     12.148737
  C      -1.489517     -6.384521      6.855537
  C      -0.209108     -6.221084      6.037302
  C       0.499689     -4.900183      6.406258
  C      -0.482221     -3.896034      7.028389
  C      -1.857919     -3.949064      6.360580
  H      -0.776799     -2.509903      0.838248
  H      -0.924019     -0.879009      1.439108
  H      -0.064368     -3.276570      3.152321
  H      -0.170330     -1.616910      3.720200
  H       1.593657     -2.435890      1.342667
  H       1.568072     -0.872198      2.159852
  H       2.350231     -2.092168      4.300586
  H       3.521620     -2.041529      2.949328
  H      -3.935520     -1.432644      3.528540
  H      -2.296286     -1.342206      4.129761
  H      -1.887840      0.612268      2.524578
  H      -3.228695      0.903154      3.629507
  H      -3.829730      1.520248      1.252315
  H      -4.872083      0.244461      1.906553
  H      -2.474862     -0.163866      0.034532
  H      -4.172903     -0.369449     -0.389631
  H      -3.088554     -2.566326      0.065808
  H      -4.425394     -2.250742      1.183094
  H      -8.830804     -5.240727      4.739284
  H      -7.855917     -6.402953      3.852661
  H      -7.173119     -4.995767      6.481221
  H      -5.879168     -5.581885      5.448736
  H      -6.346143     -7.291347      7.081379
  H      -6.841830     -7.891419      5.491356
  H      -9.237090     -7.377953      6.029752
  H      -8.735380     -6.706724      7.606899
  H      -6.694448     -3.062396      5.225085
  H      -8.362745     -2.902646      4.709325
  H      -7.004612     -0.873775      4.111205
  H      -5.954014     -1.877527      3.115150
  H      -7.633011     -0.803858      1.651979
  H      -8.948900     -1.424152      2.659797
  H      -6.988081     -3.118386      1.020002
  H      -8.706451     -2.875250      0.670968
  H      -8.441111     -5.059509      1.810984
  H      -9.292891     -3.950903      2.869754
  H      -4.486814     -4.666385      7.094713
  H      -4.144027     -6.341052      7.537721
  H      -2.599616     -5.553578      9.359412
  H      -2.892450     -3.877572      8.885226
  H      -5.057580     -5.828721      9.858738
  H      -5.322846     -4.144158      9.390428
  H      -3.766053     -3.399606     11.237507
  H      -5.216228     -4.268836     11.820084
  H      -1.895081     -7.402605      6.797096
  H      -1.253187     -6.233188      7.919828
  H      -0.471235     -6.213776      4.966366
  H       0.464198     -7.078472      6.183458
  H       1.319715     -5.096386      7.114689
  H       0.965453     -4.465668      5.509436
  H      -0.080464     -2.873879      6.946570
  H      -0.587981     -4.090464      8.107872
  H      -2.507012     -3.175302      6.787843
  H      -1.738219     -3.685757      5.296411
  N      -4.393462     -2.965934      5.116717
  N      -4.539950     -2.131967      5.894805
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5668093-0Okq/orca E -7214.464238242166
  N      -2.733025     -3.578905      2.561319
  C      -2.079260     -4.528409      1.645225
  C      -2.292222     -5.964331      2.090605
  N      -3.683910     -6.123118      2.548765
  C      -4.650978     -6.049244      1.440763
  C      -6.021197     -5.698103      1.980235
  N      -5.934747     -4.676121      3.031638
  Mo     -4.083425     -4.393755      3.830515
  N      -3.172946     -5.637004      5.110028
  C      -3.172175     -7.056386      4.753239
  C      -3.899480     -7.282589      3.433417
  H      -3.666318     -7.677218      5.525102
  H      -2.140546     -7.444956      4.669722
  H      -4.981649     -7.356421      3.600885
  H      -3.560516     -8.220080      2.954274
  H      -6.618774     -5.345149      1.122664
  H      -6.533116     -6.608856      2.348055
  H      -4.307407     -5.254709      0.766924
  H      -4.676136     -6.996231      0.870077
  H      -0.987191     -4.373180      1.615100
  H      -2.425545     -4.396463      0.601177
  H      -1.642112     -6.188104      2.944847
  H      -2.057763     -6.675775      1.277422
  C      -2.503615     -2.164657      2.125399
  C      -1.018644     -1.924857      1.752111
  C       0.008595     -2.276929      2.826077
  C       1.433605     -1.997412      2.351094
  C       2.518764     -2.524995      3.268326
  Cl      2.630244     -4.337919      3.193960
  C      -2.916518     -1.188098      3.233967
  C      -2.886114      0.283544      2.818140
  C      -3.798308      0.514862      1.612276
  C      -3.415207     -0.406948      0.454074
  C      -3.398122     -1.875091      0.891190
  C      -7.299035     -4.349542      3.560885
  C      -7.803465     -5.499879      4.472836
  C      -6.964361     -5.750028      5.723536
  C      -7.114374     -7.156947      6.310894
  C      -8.515134     -7.408930      6.834622
  Cl     -8.660972     -9.055017      7.578208
  C      -7.333417     -3.024751      4.342331
  C      -6.979138     -1.810559      3.485172
  C      -7.914871     -1.682965      2.282583
  C      -7.966325     -2.993023      1.492002
  C      -8.321251     -4.164857      2.406634
  C      -2.542200     -5.312525      6.436698
  C      -3.687962     -5.316610      7.476948
  C      -3.345955     -4.870456      8.897231
  C      -4.581914     -4.856625      9.794443
  C      -4.323549     -4.373879     11.207437
  Cl     -3.237443     -5.502621     12.128210
  C      -1.464667     -6.346395      6.839965
  C      -0.175570     -6.162336      6.038904
  C       0.514355     -4.835991      6.421868
  C      -0.486533     -3.843162      7.028853
  C      -1.852438     -3.914658      6.344018
  H      -0.775419     -2.474482      0.828024
  H      -0.899693     -0.864476      1.485979
  H      -0.085382     -3.337142      3.108885
  H      -0.182217     -1.702427      3.746133
  H       1.590116     -2.414520      1.342940
  H       1.585874     -0.907432      2.258523
  H       2.330785     -2.281524      4.321653
  H       3.513035     -2.163921      2.983312
  H      -3.948081     -1.423209      3.510422
  H      -2.314739     -1.366026      4.135943
  H      -1.860905      0.614478      2.580554
  H      -3.216012      0.899650      3.668626
  H      -3.769393      1.568687      1.294651
  H      -4.839529      0.298153      1.912078
  H      -2.425611     -0.115676      0.064287
  H      -4.121194     -0.285061     -0.382853
  H      -3.082813     -2.506763      0.046180
  H      -4.421954     -2.185578      1.159669
  H      -8.844496     -5.267994      4.750640
  H      -7.856675     -6.427539      3.877120
  H      -7.193247     -5.002479      6.499835
  H      -5.897211     -5.606510      5.477998
  H      -6.394845     -7.295371      7.131727
  H      -6.872674     -7.908615      5.541861
  H      -9.271343     -7.372642      6.042219
  H      -8.786282     -6.694448      7.621903
  H      -6.704663     -3.078701      5.233949
  H      -8.368752     -2.913733      4.709267
  H      -7.004005     -0.898281      4.100600
  H      -5.943741     -1.912300      3.122596
  H      -7.600695     -0.851017      1.633090
  H      -8.932807     -1.440471      2.636758
  H      -6.982255     -3.174259      1.027386
  H      -8.697136     -2.919897      0.671443
  H      -8.452392     -5.094346      1.833954
  H      -9.297663     -3.967989      2.879625
  H      -4.480204     -4.665107      7.081760
  H      -4.111722     -6.335755      7.513877
  H      -2.588289     -5.529815      9.346313
  H      -2.911730     -3.857548      8.879184
  H      -5.040967     -5.857757      9.829918
  H      -5.340922     -4.179444      9.363162
  H      -3.817116     -3.400740     11.222132
  H      -5.245881     -4.311145     11.795672
  H      -1.858588     -7.368899      6.767594
  H      -1.240681     -6.202828      7.906864
  H      -0.420565     -6.152922      4.964669
  H       0.504622     -7.012620      6.192656
  H       1.325626     -5.024433      7.141926
  H       0.988326     -4.396666      5.532278
  H      -0.095598     -2.816802      6.951426
  H      -0.603604     -4.038599      8.106403
  H      -2.511359     -3.145124      6.764616
  H      -1.727640     -3.657516      5.279510
  N      -4.397625     -2.945366      5.092941
  N      -4.546975     -2.106554      5.867514
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5668093-0Okq/orca E -7214.464043737192
  N      -2.760040     -3.563741      2.518557
  C      -2.118435     -4.513746      1.594360
  C      -2.316087     -5.950513      2.047815
  N      -3.700899     -6.117203      2.519417
  C      -4.680755     -6.050684      1.424290
  C      -6.047483     -5.708065      1.982303
  N      -5.950742     -4.687731      3.033709
  Mo     -4.092567     -4.380787      3.805350
  N      -3.170717     -5.622829      5.082960
  C      -3.161174     -7.040855      4.722613
  C      -3.903012     -7.272459      3.411595
  H      -3.641511     -7.667650      5.498471
  H      -2.127133     -7.421707      4.625347
  H      -4.982726     -7.347775      3.595671
  H      -3.569408     -8.213609      2.935211
  H      -6.657017     -5.358343      1.132605
  H      -6.547974     -6.623851      2.353860
  H      -4.354102     -5.252451      0.745558
  H      -4.707583     -6.997092      0.852718
  H      -1.028929     -4.354983      1.539293
  H      -2.487664     -4.389541      0.557089
  H      -1.652932     -6.164138      2.894927
  H      -2.081404     -6.661493      1.233950
  C      -2.511003     -2.150557      2.095931
  C      -1.009790     -1.903438      1.799327
  C      -0.046272     -2.270638      2.925646
  C       1.406787     -1.992825      2.542714
  C       2.424832     -2.573726      3.504995
  Cl      2.498257     -4.385071      3.377625
  C      -2.985540     -1.177020      3.183207
  C      -2.940765      0.296621      2.774761
  C      -3.789170      0.527563      1.522537
  C      -3.346128     -0.392681      0.384072
  C      -3.348264     -1.861295      0.820815
  C      -7.307841     -4.359984      3.575976
  C      -7.794932     -5.510206      4.499847
  C      -6.929915     -5.757952      5.734324
  C      -7.082587     -7.158349      6.337636
  C      -8.477670     -7.395164      6.884476
  Cl     -8.623292     -9.034265      7.641347
  C      -7.330970     -3.034703      4.356499
  C      -6.987361     -1.821956      3.490824
  C      -7.937538     -1.697132      2.298789
  C      -8.004559     -3.010529      1.513918
  C      -8.349527     -4.177806      2.439100
  C      -2.520962     -5.306473      6.401164
  C      -3.659184     -5.290449      7.450679
  C      -3.307125     -4.847583      8.869781
  C      -4.544222     -4.821461      9.766252
  C      -4.281826     -4.336102     11.178617
  Cl     -3.198798     -5.466085     12.099969
  C      -1.462043     -6.363286      6.795355
  C      -0.167775     -6.201807      5.997108
  C       0.549317     -4.892592      6.388361
  C      -0.435038     -3.879395      6.989924
  C      -1.801084     -3.925084      6.302252
  H      -0.718047     -2.443512      0.883868
  H      -0.875485     -0.839999      1.554546
  H      -0.160417     -3.333878      3.186503
  H      -0.290927     -1.708003      3.840031
  H       1.617249     -2.377393      1.531496
  H       1.578644     -0.902837      2.498833
  H       2.178785     -2.359956      4.552920
  H       3.442103     -2.227709      3.290510
  H      -4.030846     -1.417836      3.402645
  H      -2.428815     -1.353647      4.114301
  H      -1.906254      0.634087      2.594462
  H      -3.321144      0.907711      3.607785
  H      -3.744923      1.581969      1.207590
  H      -4.844350      0.309374      1.767473
  H      -2.338858     -0.100104      0.043849
  H      -4.010382     -0.270610     -0.486552
  H      -2.994446     -2.492231     -0.009427
  H      -4.383589     -2.171994      1.043178
  H      -8.831834     -5.283328      4.796682
  H      -7.853271     -6.438881      3.905813
  H      -7.136141     -5.002126      6.509211
  H      -5.868455     -5.626891      5.459916
  H      -6.352341     -7.293504      7.150148
  H      -6.857577     -7.919602      5.572991
  H      -9.244627     -7.359024      6.102459
  H      -8.731229     -6.673251      7.670947
  H      -6.688388     -3.087337      5.238579
  H      -8.360380     -2.920795      4.738286
  H      -7.011541     -0.908317      4.104864
  H      -5.954808     -1.921270      3.118479
  H      -7.623104     -0.871682      1.640886
  H      -8.949872     -1.445338      2.661663
  H      -7.028204     -3.195819      1.034844
  H      -8.748488     -2.938059      0.704826
  H      -8.492691     -5.109585      1.872573
  H      -9.317120     -3.975483      2.927018
  H      -4.444847     -4.627252      7.062360
  H      -4.096691     -6.303734      7.488864
  H      -2.556539     -5.515128      9.318295
  H      -2.863350     -3.838605      8.850262
  H      -5.010677     -5.819196      9.803668
  H      -5.297172     -4.139386      9.332167
  H      -3.771953     -3.364757     11.189916
  H      -5.203527     -4.269967     11.767808
  H      -1.875540     -7.377802      6.714096
  H      -1.233634     -6.232670      7.862948
  H      -0.406560     -6.182395      4.921595
  H       0.493199     -7.067188      6.151819
  H       1.352197     -5.099782      7.112956
  H       1.037959     -4.464494      5.501449
  H      -0.023798     -2.860737      6.913873
  H      -0.559687     -4.073160      8.066983
  H      -2.440216     -3.139323      6.723592
  H      -1.674368     -3.679154      5.235764
  N      -4.406734     -2.923510      5.066058
  N      -4.560896     -2.087092      5.840109
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5668093-0Okq/orca E -7214.464692145993
  N      -2.760833     -3.545199      2.501312
  C      -2.129573     -4.495922      1.569029
  C      -2.315192     -5.932081      2.029205
  N      -3.696932     -6.104375      2.506714
  C      -4.679856     -6.042262      1.415036
  C      -6.045415     -5.706975      1.979747
  N      -5.950139     -4.685612      3.031407
  Mo     -4.089997     -4.361570      3.792966
  N      -3.173457     -5.602369      5.076828
  C      -3.151325     -7.020265      4.713074
  C      -3.893434     -7.257675      3.403228
  H      -3.627576     -7.652514      5.487197
  H      -2.114230     -7.393062      4.615123
  H      -4.972947     -7.335678      3.591359
  H      -3.558759     -8.200576      2.930658
  H      -6.659652     -5.362105      1.132591
  H      -6.537449     -6.626734      2.352638
  H      -4.361040     -5.240957      0.735312
  H      -4.704451     -6.988375      0.842978
  H      -1.041948     -4.335956      1.495769
  H      -2.515115     -4.375628      0.537402
  H      -1.645123     -6.137478      2.873479
  H      -2.078760     -6.643725      1.216252
  C      -2.490277     -2.132122      2.094234
  C      -0.986853     -1.899471      1.794309
  C      -0.016774     -2.339635      2.889569
  C       1.436223     -2.061016      2.503358
  C       2.457516     -2.751158      3.387490
  Cl      2.490086     -4.542985      3.082508
  C      -2.951934     -1.164966      3.193863
  C      -2.891607      0.313526      2.802503
  C      -3.738482      0.571137      1.553573
  C      -3.310939     -0.343425      0.403902
  C      -3.329751     -1.817378      0.824718
  C      -7.306893     -4.375825      3.586588
  C      -7.761452     -5.536439      4.513182
  C      -6.861154     -5.783805      5.723163
  C      -6.993327     -7.185634      6.329060
  C      -8.373224     -7.430085      6.910811
  Cl     -8.492148     -9.071419      7.668691
  C      -7.341275     -3.055439      4.375211
  C      -7.034628     -1.830395      3.511713
  C      -8.004888     -1.716034      2.334652
  C      -8.060462     -3.025858      1.542402
  C      -8.369718     -4.204741      2.466846
  C      -2.542906     -5.284599      6.404148
  C      -3.694775     -5.278152      7.438529
  C      -3.369100     -4.823624      8.860801
  C      -4.620687     -4.810935      9.738325
  C      -4.389069     -4.310469     11.151332
  Cl     -3.299088     -5.412491     12.098678
  C      -1.478217     -6.331780      6.810118
  C      -0.171488     -6.149465      6.036895
  C       0.523067     -4.835099      6.451654
  C      -0.486001     -3.835239      7.036101
  C      -1.835951     -3.896317      6.319213
  H      -0.715741     -2.403618      0.852054
  H      -0.833782     -0.828416      1.596228
  H      -0.142872     -3.414701      3.091457
  H      -0.244126     -1.825700      3.837115
  H       1.618872     -2.359621      1.457886
  H       1.633269     -0.975158      2.552243
  H       2.232920     -2.634480      4.455866
  H       3.478594     -2.406238      3.188124
  H      -4.001052     -1.397689      3.412079
  H      -2.393477     -1.356809      4.121465
  H      -1.853089      0.641813      2.625753
  H      -3.265290      0.918379      3.643626
  H      -3.679111      1.628621      1.249943
  H      -4.796616      0.366344      1.797875
  H      -2.300714     -0.060367      0.062740
  H      -3.976768     -0.203169     -0.463265
  H      -2.988595     -2.443498     -0.014799
  H      -4.368535     -2.117813      1.049639
  H      -8.793989     -5.323631      4.836401
  H      -7.821916     -6.461710      3.913311
  H      -7.048150     -5.029305      6.505098
  H      -5.808928     -5.650100      5.416756
  H      -6.242426     -7.317949      7.123910
  H      -6.783651     -7.945786      5.558361
  H      -9.159649     -7.396013      6.147805
  H      -8.610017     -6.710111      7.704792
  H      -6.682889     -3.101949      5.246378
  H      -8.366329     -2.961659      4.774717
  H      -7.069995     -0.921226      4.132540
  H      -6.006488     -1.906178      3.124171
  H      -7.712194     -0.882013      1.676491
  H      -9.016237     -1.482644      2.713092
  H      -7.088301     -3.189598      1.046155
  H      -8.819358     -2.961796      0.746045
  H      -8.507444     -5.135885      1.897973
  H      -9.332611     -4.020833      2.972001
  H      -4.483727     -4.625373      7.037179
  H      -4.120452     -6.297149      7.473735
  H      -2.615800     -5.478314      9.324462
  H      -2.939828     -3.807695      8.841872
  H      -5.071232     -5.816438      9.775999
  H      -5.377581     -4.144036      9.286614
  H      -3.898096     -3.329053     11.162039
  H      -5.321378     -4.257698     11.725609
  H      -1.876151     -7.350632      6.713053
  H      -1.270054     -6.206724      7.883458
  H      -0.388992     -6.124495      4.956363
  H       0.496133     -7.008778      6.199390
  H       1.312996     -5.037844      7.192223
  H       1.024993     -4.398455      5.575742
  H      -0.086127     -2.810806      6.972258
  H      -0.631741     -4.034475      8.110040
  H      -2.491050     -3.117294      6.728129
  H      -1.690775     -3.652470      5.254652
  N      -4.406655     -2.900778      5.051662
  N      -4.565304     -2.067427      5.826332
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5668093-0Okq/orca E -7214.464748975738
  N      -2.764494     -3.545714      2.515876
  C      -2.125112     -4.485877      1.578054
  C      -2.297391     -5.924944      2.031022
  N      -3.678316     -6.112492      2.509066
  C      -4.663532     -6.052529      1.418215
  C      -6.030367     -5.728746      1.983341
  N      -5.943405     -4.711440      3.039834
  Mo     -4.084819     -4.380154      3.803555
  N      -3.154897     -5.618296      5.076956
  C      -3.119463     -7.034690      4.706486
  C      -3.862828     -7.272824      3.398934
  H      -3.585832     -7.675890      5.479036
  H      -2.079326     -7.394715      4.602827
  H      -4.941001     -7.361647      3.587016
  H      -3.519535     -8.208405      2.918741
  H      -6.645600     -5.381693      1.137158
  H      -6.518958     -6.651711      2.351921
  H      -4.348576     -5.247161      0.742638
  H      -4.681157     -6.996717      0.842729
  H      -1.038192     -4.313970      1.505021
  H      -2.511929     -4.362123      0.547951
  H      -1.626487     -6.129430      2.874825
  H      -2.056512     -6.631387      1.215074
  C      -2.503280     -2.128702      2.113199
  C      -1.002647     -1.902233      1.801388
  C      -0.023657     -2.353375      2.884423
  C       1.426615     -2.083477      2.481437
  C       2.457082     -2.779092      3.349614
  Cl      2.470949     -4.573222      3.051871
  C      -2.950732     -1.163238      3.219239
  C      -2.887516      0.315252      2.828243
  C      -3.743218      0.580769      1.587415
  C      -3.330750     -0.334529      0.433183
  C      -3.350972     -1.809254      0.850922
  C      -7.305555     -4.391231      3.581183
  C      -7.799088     -5.539231      4.502715
  C      -6.951486     -5.777204      5.750814
  C      -7.117665     -7.168115      6.371526
  C      -8.520921     -7.394928      6.901062
  Cl     -8.682389     -9.022630      7.682640
  C      -7.335247     -3.065969      4.361762
  C      -6.997755     -1.850379      3.497958
  C      -7.947680     -1.728226      2.305553
  C      -8.007878     -3.040204      1.517928
  C      -8.345015     -4.211628      2.441412
  C      -2.523320     -5.287107      6.402380
  C      -3.666385     -5.302165      7.444253
  C      -3.338168     -4.838347      8.862356
  C      -4.580787     -4.851548      9.751797
  C      -4.348834     -4.346923     11.162329
  Cl     -3.229517     -5.426969     12.102372
  C      -1.428187     -6.302906      6.808033
  C      -0.133550     -6.089659      6.023351
  C       0.528528     -4.755058      6.426898
  C      -0.502340     -3.778857      7.013444
  C      -1.854646     -3.880016      6.305832
  H      -0.743680     -2.403816      0.853902
  H      -0.847799     -0.830910      1.604994
  H      -0.155075     -3.428610      3.084251
  H      -0.237919     -1.842577      3.837085
  H       1.592784     -2.381607      1.433101
  H       1.631880     -0.999099      2.529123
  H       2.251575     -2.656873      4.421133
  H       3.477315     -2.442541      3.133335
  H      -3.997374     -1.393254      3.448398
  H      -2.384052     -1.357696      4.140807
  H      -1.848814      0.638275      2.642005
  H      -3.248743      0.920550      3.674335
  H      -3.679968      1.638147      1.285297
  H      -4.800421      0.382987      1.840515
  H      -2.322288     -0.054776      0.083421
  H      -4.003064     -0.190738     -0.428135
  H      -3.017394     -2.433896      0.007584
  H      -4.388424     -2.108383      1.082548
  H      -8.840947     -5.313354      4.784551
  H      -7.847592     -6.470972      3.912061
  H      -7.163145     -5.009998      6.513579
  H      -5.886219     -5.656144      5.489123
  H      -6.400447     -7.292720      7.197881
  H      -6.881965     -7.941433      5.621594
  H      -9.276328     -7.368914      6.107069
  H      -8.784630     -6.659431      7.671921
  H      -6.691841     -3.116970      5.244077
  H      -8.365421     -2.957246      4.744255
  H      -7.026011     -0.937627      4.113342
  H      -5.965839     -1.945303      3.125772
  H      -7.636214     -0.899590      1.649351
  H      -8.961734     -1.481746      2.668673
  H      -7.030431     -3.218033      1.037106
  H      -8.753078     -2.970188      0.709627
  H      -8.484145     -5.142953      1.873866
  H      -9.314416     -4.014869      2.929740
  H      -4.471177     -4.667371      7.045340
  H      -4.071192     -6.329198      7.486741
  H      -2.565988     -5.475481      9.320018
  H      -2.930620     -3.813849      8.838125
  H      -5.010605     -5.866235      9.792785
  H      -5.355420     -4.200309      9.307137
  H      -3.877817     -3.355680     11.169093
  H      -5.277508     -4.311784     11.743438
  H      -1.797912     -7.332248      6.722351
  H      -1.216843     -6.164095      7.879497
  H      -0.362073     -6.075466      4.944820
  H       0.558718     -6.929719      6.182208
  H       1.327776     -4.933788      7.163243
  H       1.013533     -4.309067      5.546063
  H      -0.130714     -2.744525      6.940941
  H      -0.635317     -3.974758      8.089567
  H      -2.530579     -3.116305      6.709635
  H      -1.718401     -3.637715      5.239082
  N      -4.408531     -2.939127      5.075445
  N      -4.570615     -2.112883      5.862659
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5668093-0Okq/orca E -7214.464950426298
  N      -2.768055     -3.540581      2.503214
  C      -2.135090     -4.481736      1.561579
  C      -2.304057     -5.920289      2.017733
  N      -3.683887     -6.108027      2.499512
  C      -4.671904     -6.048927      1.411292
  C      -6.036707     -5.725927      1.981094
  N      -5.946745     -4.706293      3.034609
  Mo     -4.085809     -4.373419      3.794145
  N      -3.159112     -5.614109      5.069320
  C      -3.124099     -7.029881      4.697586
  C      -3.868750     -7.267178      3.390990
  H      -3.589288     -7.671696      5.470203
  H      -2.083661     -7.389202      4.592766
  H      -4.946830     -7.353409      3.580876
  H      -3.527991     -8.203846      2.911155
  H      -6.655947     -5.381456      1.136604
  H      -6.522767     -6.648690      2.353979
  H      -4.359526     -5.243707      0.734450
  H      -4.691042     -6.993478      0.836478
  H      -1.048949     -4.310020      1.479411
  H      -2.529892     -4.359099      0.534533
  H      -1.630395     -6.122194      2.860013
  H      -2.064416     -6.627787      1.202316
  C      -2.502226     -2.122273      2.106631
  C      -0.998481     -1.891352      1.813153
  C      -0.031653     -2.339213      2.907678
  C       1.422810     -2.064682      2.522234
  C       2.445086     -2.765109      3.396309
  Cl      2.456834     -4.558540      3.094488
  C      -2.965001     -1.160898      3.210202
  C      -2.900679      0.319000      2.824330
  C      -3.739805      0.587857      1.572913
  C      -3.312097     -0.324538      0.421954
  C      -3.335714     -1.800327      0.835420
  C      -7.308038     -4.392928      3.580166
  C      -7.783832     -5.540820      4.510353
  C      -6.921658     -5.764589      5.750966
  C      -7.076006     -7.150069      6.386886
  C      -8.473026     -7.377538      6.932455
  Cl     -8.619336     -8.997358      7.733205
  C      -7.345034     -3.064046      4.354532
  C      -7.024662     -1.849846      3.482439
  C      -7.983540     -1.742743      2.295550
  C      -8.035845     -3.058991      1.514220
  C      -8.355116     -4.229685      2.445089
  C      -2.524564     -5.290740      6.395366
  C      -3.670108     -5.289779      7.434769
  C      -3.337613     -4.834594      8.854762
  C      -4.582280     -4.830654      9.741488
  C      -4.345838     -4.334310     11.154187
  Cl     -3.245208     -5.434272     12.093189
  C      -1.448748     -6.326783      6.800430
  C      -0.146948     -6.134523      6.022579
  C       0.537600     -4.814616      6.436618
  C      -0.479391     -3.820335      7.017607
  C      -1.829942     -3.895262      6.302334
  H      -0.726580     -2.391486      0.868495
  H      -0.844981     -0.819476      1.619219
  H      -0.162504     -3.414460      3.104839
  H      -0.260244     -1.830034      3.857892
  H       1.599469     -2.356090      1.473743
  H       1.627046     -0.980619      2.579236
  H       2.231369     -2.645404      4.466527
  H       3.467769     -2.430132      3.189333
  H      -4.013528     -1.395297      3.426760
  H      -2.407434     -1.355522      4.137300
  H      -1.860266      0.644662      2.653008
  H      -3.274239      0.920586      3.667730
  H      -3.671809      1.645934      1.274331
  H      -4.800513      0.390464      1.811099
  H      -2.299583     -0.043106      0.085331
  H      -3.973830     -0.179475     -0.447320
  H      -2.991406     -2.421653     -0.005956
  H      -4.375258     -2.101645      1.054294
  H      -8.824807     -5.322153      4.800732
  H      -7.828760     -6.475878      3.924324
  H      -7.127787     -4.990976      6.508787
  H      -5.859941     -5.641876      5.475349
  H      -6.350601     -7.262997      7.207717
  H      -6.844092     -7.930042      5.642716
  H      -9.236264     -7.363556      6.145675
  H      -8.732553     -6.634924      7.697918
  H      -6.694995     -3.105017      5.232325
  H      -8.373468     -2.962797      4.743555
  H      -7.057478     -0.934181      4.093279
  H      -5.994391     -1.938010      3.103966
  H      -7.684037     -0.914285      1.633549
  H      -8.997580     -1.504322      2.664000
  H      -7.059863     -3.228790      1.027596
  H      -8.787163     -3.000266      0.710691
  H      -8.487562     -5.165283      1.882609
  H      -9.323712     -4.040646      2.937937
  H      -4.463701     -4.641405      7.035627
  H      -4.091960     -6.310234      7.474080
  H      -2.576650     -5.485039      9.312527
  H      -2.914188     -3.816491      8.833891
  H      -5.028287     -5.838401      9.777853
  H      -5.345129     -4.165476      9.297096
  H      -3.859855     -3.350342     11.165011
  H      -5.275236     -4.286940     11.733273
  H      -1.836480     -7.349379      6.708100
  H      -1.239524     -6.196244      7.873245
  H      -0.369482     -6.110627      4.942950
  H       0.528708     -6.988140      6.180617
  H       1.327242     -5.011257      7.178724
  H       1.038061     -4.375912      5.561617
  H      -0.088491     -2.792840      6.948848
  H      -0.622462     -4.015522      8.092494
  H      -2.493112     -3.119157      6.703036
  H      -1.683311     -3.655708      5.236253
  N      -4.407149     -2.928220      5.061937
  N      -4.569326     -2.103275      5.846159
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5668093-0Okq/orca E -7214.464986102932
  N      -2.773051     -3.534616      2.485915
  C      -2.145101     -4.476868      1.541772
  C      -2.308901     -5.914148      2.002942
  N      -3.687117     -6.103474      2.489908
  C      -4.680045     -6.048218      1.405582
  C      -6.043103     -5.726443      1.981069
  N      -5.950856     -4.703322      3.031470
  Mo     -4.086278     -4.365529      3.782509
  N      -3.158697     -5.604500      5.059668
  C      -3.117941     -7.020168      4.687747
  C      -3.866797     -7.261231      3.384318
  H      -3.577779     -7.663880      5.461941
  H      -2.075993     -7.374683      4.579599
  H      -4.944070     -7.348071      3.578951
  H      -3.526789     -8.198616      2.905226
  H      -6.666882     -5.386453      1.138362
  H      -6.525086     -6.649487      2.359100
  H      -4.372539     -5.243532      0.725854
  H      -4.700084     -6.993993      0.832779
  H      -1.060054     -4.303731      1.450214
  H      -2.548244     -4.357149      0.517700
  H      -1.631833     -6.110720      2.843842
  H      -2.069640     -6.623768      1.189188
  C      -2.496648     -2.116870      2.096032
  C      -0.988121     -1.892445      1.821948
  C      -0.038950     -2.361104      2.923221
  C       1.423045     -2.098790      2.558203
  C       2.425808     -2.828528      3.430927
  Cl      2.402402     -4.618777      3.112237
  C      -2.969785     -1.157490      3.197157
  C      -2.898228      0.323524      2.817101
  C      -3.720153      0.599675      1.555956
  C      -3.281541     -0.310927      0.407801
  C      -3.314207     -1.787825      0.816078
  C      -7.309020     -4.397344      3.587981
  C      -7.769603     -5.551448      4.518400
  C      -6.885812     -5.783337      5.742278
  C      -7.042081     -7.166441      6.383065
  C      -8.431234     -7.379600      6.954082
  Cl     -8.577482     -8.995405      7.762590
  C      -7.343438     -3.071635      4.368294
  C      -7.035786     -1.853066      3.497598
  C      -8.008494     -1.743989      2.322096
  C      -8.065772     -3.057086      1.535661
  C      -8.369216     -4.233264      2.465150
  C      -2.526631     -5.279772      6.385974
  C      -3.674036     -5.284757      7.423586
  C      -3.349413     -4.825694      8.844098
  C      -4.597801     -4.831445      9.725722
  C      -4.371099     -4.334120     11.139700
  Cl     -3.265113     -5.425353     12.082256
  C      -1.447220     -6.312178      6.790094
  C      -0.143333     -6.109262      6.017950
  C       0.534223     -4.789280      6.442685
  C      -0.490834     -3.799466      7.017335
  C      -1.836915     -3.881564      6.294236
  H      -0.709170     -2.384824      0.875352
  H      -0.824676     -0.819808      1.641387
  H      -0.183224     -3.437211      3.106468
  H      -0.275301     -1.860494      3.876003
  H       1.605838     -2.375160      1.506718
  H       1.642109     -1.019036      2.636365
  H       2.207773     -2.715170      4.501017
  H       3.456300     -2.512017      3.233803
  H      -4.021028     -1.391899      3.401435
  H      -2.421341     -1.354503      4.129139
  H      -1.854951      0.647277      2.660581
  H      -3.281260      0.922550      3.658082
  H      -3.642807      1.658270      1.261488
  H      -4.785014      0.407156      1.779514
  H      -2.264306     -0.031818      0.083873
  H      -3.932581     -0.161649     -0.468812
  H      -2.961497     -2.406421     -0.023776
  H      -4.356981     -2.087420      1.021740
  H      -8.805445     -5.334347      4.827557
  H      -7.823674     -6.482845      3.927255
  H      -7.069875     -5.007009      6.503034
  H      -5.828797     -5.671562      5.444706
  H      -6.303638     -7.284602      7.191582
  H      -6.830803     -7.950052      5.636647
  H      -9.208296     -7.361193      6.181088
  H      -8.670222     -6.632379      7.721784
  H      -6.683574     -3.114119      5.238362
  H      -8.367998     -2.975343      4.768598
  H      -7.064341     -0.939750      4.112133
  H      -6.009495     -1.938337      3.107216
  H      -7.718679     -0.911938      1.660316
  H      -9.018869     -1.510146      2.703182
  H      -7.095440     -3.220485      1.035782
  H      -8.827632     -2.997704      0.742159
  H      -8.504953     -5.166886      1.900220
  H      -9.332666     -4.049687      2.969926
  H      -4.471213     -4.642641      7.021896
  H      -4.089278     -6.307910      7.463171
  H      -2.585252     -5.469931      9.305122
  H      -2.934240     -3.804195      8.823948
  H      -5.036319     -5.842565      9.759091
  H      -5.363431     -4.171492      9.278400
  H      -3.893452     -3.346111     11.152768
  H      -5.303242     -4.294972     11.714988
  H      -1.828840     -7.336602      6.690708
  H      -1.242849     -6.185910      7.864196
  H      -0.361513     -6.078947      4.937610
  H       0.535514     -6.960876      6.173137
  H       1.317407     -4.986609      7.191397
  H       1.041406     -4.346958      5.573107
  H      -0.104645     -2.770069      6.950325
  H      -0.639064     -3.995048      8.091382
  H      -2.505499     -3.107200      6.689191
  H      -1.684493     -3.645204      5.228490
  N      -4.404575     -2.914514      5.046312
  N      -4.567422     -2.088894      5.829966
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5668093-0Okq/orca E -7214.465008431721
  N      -2.765817     -3.533683      2.491866
  C      -2.138282     -4.477496      1.548804
  C      -2.302942     -5.913913      2.011615
  N      -3.683050     -6.101017      2.496248
  C      -4.673760     -6.042492      1.409412
  C      -6.036883     -5.718433      1.982553
  N      -5.945600     -4.695643      3.033635
  Mo     -4.079526     -4.364802      3.789021
  N      -3.157555     -5.609019      5.067058
  C      -3.120849     -7.024342      4.692889
  C      -3.867500     -7.260573      3.387807
  H      -3.584230     -7.667722      5.465220
  H      -2.079630     -7.381527      4.586359
  H      -4.945478     -7.344104      3.580026
  H      -3.529052     -8.197363      2.906563
  H      -6.658795     -5.377178      1.138831
  H      -6.521290     -6.640486      2.359957
  H      -4.362594     -5.237933      0.731314
  H      -4.694726     -6.987915      0.836141
  H      -1.053301     -4.303722      1.455743
  H      -2.542509     -4.358724      0.525113
  H      -1.628008     -6.109623      2.854462
  H      -2.063420     -6.625186      1.199468
  C      -2.497043     -2.116395      2.091516
  C      -0.991041     -1.886050      1.807813
  C      -0.031507     -2.332540      2.908433
  C       1.425848     -2.068745      2.525927
  C       2.442189     -2.772712      3.403754
  Cl      2.416123     -4.571665      3.139467
  C      -2.971184     -1.150024      3.186020
  C      -2.908172      0.327881      2.792471
  C      -3.734459      0.590710      1.531528
  C      -3.295360     -0.328267      0.390461
  C      -3.319492     -1.801763      0.811129
  C      -7.304435     -4.392217      3.589399
  C      -7.768132     -5.549196      4.514581
  C      -6.884818     -5.789401      5.736844
  C      -7.052860     -7.170473      6.378824
  C      -8.442548     -7.369672      6.953556
  Cl     -8.601227     -8.981426      7.768005
  C      -7.339691     -3.068342      4.373407
  C      -7.028526     -1.848502      3.506138
  C      -8.001098     -1.734559      2.330952
  C      -8.058489     -3.044956      1.540035
  C      -8.362372     -4.224490      2.465100
  C      -2.527054     -5.290945      6.396187
  C      -3.677590     -5.291230      7.430112
  C      -3.354830     -4.837046      8.852543
  C      -4.605876     -4.837779      9.730482
  C      -4.380133     -4.349275     11.147565
  Cl     -3.286229     -5.453946     12.088562
  C      -1.454829     -6.330719      6.800669
  C      -0.147878     -6.133931      6.032706
  C       0.537353     -4.821551      6.467522
  C      -0.484065     -3.825729      7.039166
  C      -1.828166     -3.896702      6.310238
  H      -0.713886     -2.388870      0.866194
  H      -0.837006     -0.814762      1.611358
  H      -0.168882     -3.406169      3.109305
  H      -0.263109     -1.818049      3.854992
  H       1.599711     -2.365597      1.478494
  H       1.639448     -0.986452      2.580467
  H       2.240227     -2.627673      4.473160
  H       3.469208     -2.460910      3.182457
  H      -4.019822     -1.389436      3.396772
  H      -2.416910     -1.334528      4.117013
  H      -1.866601      0.654288      2.629788
  H      -3.290609      0.932199      3.629940
  H      -3.660304      1.646887      1.227751
  H      -4.798279      0.397684      1.759057
  H      -2.280371     -0.047344      0.061039
  H      -3.949735     -0.190265     -0.485506
  H      -2.964911     -2.424518     -0.024915
  H      -4.360004     -2.105932      1.021372
  H      -8.802736     -5.328482      4.825280
  H      -7.826156     -6.477811      3.919485
  H      -7.060515     -5.010938      6.497379
  H      -5.827264     -5.687508      5.437481
  H      -6.314008     -7.294742      7.186007
  H      -6.850780     -7.956893      5.632845
  H      -9.221442     -7.346922      6.182540
  H      -8.673034     -6.617808      7.719367
  H      -6.680793     -3.114361      5.243784
  H      -8.364778     -2.972131      4.772372
  H      -7.053131     -0.936226      4.122234
  H      -6.002943     -1.938222      3.114922
  H      -7.711692     -0.899883      1.672359
  H      -9.011362     -1.502491      2.713576
  H      -7.088023     -3.206541      1.039724
  H      -8.820238     -2.982957      0.746662
  H      -8.496855     -5.156041      1.896481
  H      -9.326688     -4.042852      2.969069
  H      -4.469608     -4.644114      7.026192
  H      -4.099202     -6.311870      7.467166
  H      -2.596014     -5.487076      9.314319
  H      -2.933478     -3.818047      8.836198
  H      -5.051872     -5.845841      9.757184
  H      -5.365079     -4.169791      9.284101
  H      -3.894670     -3.365158     11.166832
  H      -5.313965     -4.305166     11.719727
  H      -1.842275     -7.352519      6.697154
  H      -1.252834     -6.208191      7.875652
  H      -0.363638     -6.095244      4.952092
  H       0.524843     -6.991105      6.183790
  H       1.313097     -5.028738      7.221254
  H       1.054382     -4.380221      5.603735
  H      -0.090667     -2.798881      6.975278
  H      -0.638203     -4.022193      8.112182
  H      -2.493701     -3.118617      6.702717
  H      -1.668345     -3.660082      5.245813
  N      -4.397360     -2.914679      5.055485
  N      -4.561637     -2.090522      5.841886
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5668093-0Okq/orca E -7214.465038203221
  N      -2.770277     -3.531468      2.497288
  C      -2.138469     -4.470728      1.552501
  C      -2.297962     -5.908420      2.012636
  N      -3.677897     -6.102290      2.495180
  C      -4.667680     -6.045721      1.407306
  C      -6.032362     -5.727398      1.978994
  N      -5.946024     -4.705291      3.030911
  Mo     -4.082260     -4.369908      3.790356
  N      -3.157398     -5.612662      5.066522
  C      -3.114298     -7.027236      4.690097
  C      -3.858852     -7.264262      3.384261
  H      -3.574831     -7.673924      5.461387
  H      -2.071444     -7.379151      4.583224
  H      -4.936691     -7.352219      3.574756
  H      -3.516162     -8.198513      2.901209
  H      -6.654446     -5.386760      1.134947
  H      -6.514492     -6.651069      2.354836
  H      -4.358164     -5.239402      0.730696
  H      -4.684338     -6.990539      0.832960
  H      -1.054077     -4.292446      1.461226
  H      -2.541940     -4.350979      0.528668
  H      -1.624046     -6.102785      2.856603
  H      -2.054600     -6.617831      1.200061
  C      -2.501766     -2.111599      2.105331
  C      -0.996109     -1.881622      1.820067
  C      -0.034234     -2.344286      2.912138
  C       1.422452     -2.080316      2.527762
  C       2.440929     -2.797097      3.392337
  Cl      2.409437     -4.593044      3.107911
  C      -2.971235     -1.152777      3.208226
  C      -2.907939      0.327775      2.824809
  C      -3.737627      0.600724      1.568362
  C      -3.302910     -0.310475      0.419504
  C      -3.327235     -1.787002      0.829544
  C      -7.307721     -4.400535      3.579630
  C      -7.776297     -5.551569      4.509128
  C      -6.904061     -5.778453      5.741442
  C      -7.074488     -7.153522      6.395341
  C      -8.468478     -7.351120      6.959956
  Cl     -8.629370     -8.954601      7.790499
  C      -7.347868     -3.071387      4.354256
  C      -7.032996     -1.857523      3.479962
  C      -7.998842     -1.752492      2.298517
  C      -8.050351     -3.068302      1.516396
  C      -8.358716     -4.241476      2.447633
  C      -2.523413     -5.290911      6.393693
  C      -3.670043     -5.288431      7.431293
  C      -3.341550     -4.831474      8.851425
  C      -4.588811     -4.830099      9.734637
  C      -4.357135     -4.340223     11.150146
  Cl     -3.260809     -5.445039     12.088430
  C      -1.448106     -6.327512      6.798277
  C      -0.145005     -6.130566      6.024037
  C       0.540242     -4.816564      6.453581
  C      -0.480672     -3.820478      7.025572
  C      -1.826661     -3.896247      6.300961
  H      -0.723030     -2.373660      0.871529
  H      -0.840230     -0.808406      1.635523
  H      -0.174081     -3.419996      3.100652
  H      -0.261175     -1.840866      3.865812
  H       1.591529     -2.364012      1.475844
  H       1.639480     -0.999387      2.595280
  H       2.245384     -2.663240      4.464417
  H       3.467616     -2.485701      3.169006
  H      -4.019141     -1.392678      3.421631
  H      -2.413992     -1.344192      4.136079
  H      -1.866418      0.654012      2.661239
  H      -3.286676      0.926556      3.667905
  H      -3.663029      1.658994      1.272109
  H      -4.801071      0.407567      1.797466
  H      -2.288605     -0.028131      0.089133
  H      -3.959542     -0.165665     -0.453657
  H      -2.975413     -2.403891     -0.011930
  H      -4.367545     -2.091851      1.040044
  H      -8.814428     -5.331385      4.808439
  H      -7.826560     -6.485031      3.921097
  H      -7.087897     -4.992884      6.492630
  H      -5.843959     -5.676821      5.451528
  H      -6.342337     -7.267796      7.210043
  H      -6.863516     -7.946655      5.658976
  H      -9.240896     -7.339271      6.182225
  H      -8.708145     -6.591835      7.715565
  H      -6.693543     -3.110834      5.228709
  H      -8.375100     -2.973518      4.747242
  H      -7.060399     -0.940841      4.089265
  H      -6.005537     -1.949772      3.094665
  H      -7.706945     -0.921833      1.635990
  H      -9.011544     -1.519032      2.673969
  H      -7.076818     -3.232839      1.022933
  H      -8.807319     -3.012594      0.718017
  H      -8.488566     -5.177013      1.884542
  H      -9.326453     -4.057625      2.944340
  H      -4.462988     -4.641695      7.028397
  H      -4.092288     -6.308662      7.472352
  H      -2.580730     -5.480598      9.311336
  H      -2.919803     -3.812723      8.831305
  H      -5.035850     -5.837674      9.764205
  H      -5.349336     -4.161941      9.290676
  H      -3.870480     -3.356648     11.166479
  H      -5.288642     -4.294243     11.725900
  H      -1.833976     -7.350212      6.700535
  H      -1.242369     -6.200500      7.872195
  H      -0.366386     -6.093909      4.944412
  H       0.529832     -6.986465      6.172821
  H       1.317604     -5.021624      7.206224
  H       1.055158     -4.376774      5.587525
  H      -0.089344     -2.793179      6.956903
  H      -0.630828     -4.013300      8.099833
  H      -2.492647     -3.117647      6.691374
  H      -1.669352     -3.663162      5.235192
  N      -4.407068     -2.926043      5.059206
  N      -4.575397     -2.106500      5.847726
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5668093-0Okq/orca E -7214.465052751238
  N      -2.772037     -3.533273      2.488513
  C      -2.145212     -4.471843      1.539685
  C      -2.300838     -5.909474      2.001063
  N      -3.678369     -6.104890      2.489400
  C      -4.672781     -6.049973      1.405733
  C      -6.035339     -5.731806      1.982614
  N      -5.945155     -4.708236      3.032716
  Mo     -4.078918     -4.371889      3.785828
  N      -3.151491     -5.614169      5.060352
  C      -3.105549     -7.028409      4.682793
  C      -3.854328     -7.266683      3.379562
  H      -3.562034     -7.676583      5.455212
  H      -2.062189     -7.377673      4.572477
  H      -4.931349     -7.355698      3.574136
  H      -3.512484     -8.200784      2.895608
  H      -6.660878     -5.392580      1.140627
  H      -6.515548     -6.655280      2.361446
  H      -4.366734     -5.244147      0.726964
  H      -4.691108     -6.995346      0.832349
  H      -1.061768     -4.292912      1.441475
  H      -2.555183     -4.352378      0.518324
  H      -1.623329     -6.102193      2.842490
  H      -2.059639     -6.619153      1.188038
  C      -2.501742     -2.113046      2.099783
  C      -0.994867     -1.881030      1.822039
  C      -0.037986     -2.346176      2.917583
  C       1.420359     -2.079854      2.541619
  C       2.435103     -2.802940      3.405222
  Cl      2.404265     -4.596838      3.108327
  C      -2.976583     -1.156594      3.202301
  C      -2.913652      0.324703      2.821850
  C      -3.738355      0.598715      1.562405
  C      -3.297914     -0.310067      0.413788
  C      -3.322373     -1.787291      0.821338
  C      -7.305210     -4.399667      3.583656
  C      -7.774763     -5.548275      4.515855
  C      -6.902718     -5.774833      5.748279
  C      -7.081660     -7.145699      6.408755
  C      -8.476482     -7.332108      6.975108
  Cl     -8.646029     -8.930170      7.814204
  C      -7.341438     -3.069082      4.355912
  C      -7.025192     -1.857432      3.478852
  C      -7.992529     -1.752351      2.298689
  C      -8.048640     -3.069549      1.519303
  C      -8.358117     -4.240137      2.453401
  C      -2.519430     -5.291579      6.388577
  C      -3.667176     -5.296294      7.424869
  C      -3.342511     -4.839245      8.845892
  C      -4.590403     -4.846720      9.728161
  C      -4.362431     -4.358279     11.144783
  Cl     -3.260115     -5.458418     12.081463
  C      -1.439351     -6.323268      6.793200
  C      -0.134878     -6.115665      6.023915
  C       0.541888     -4.800233      6.462044
  C      -0.487449     -3.810437      7.029878
  C      -1.829354     -3.893585      6.298624
  H      -0.716858     -2.369682      0.873140
  H      -0.839041     -0.807136      1.641646
  H      -0.177630     -3.422517      3.102013
  H      -0.270414     -1.846215      3.871740
  H       1.594159     -2.355507      1.488326
  H       1.637370     -0.999517      2.618294
  H       2.236290     -2.675927      4.477559
  H       3.462674     -2.490775      3.187065
  H      -4.025019     -1.398041      3.411390
  H      -2.422606     -1.348784      4.132061
  H      -1.871874      0.652558      2.663453
  H      -3.296763      0.921445      3.664399
  H      -3.663480      1.657564      1.268255
  H      -4.802652      0.404244      1.786609
  H      -2.282604     -0.026147      0.087940
  H      -3.951119     -0.164582     -0.461820
  H      -2.966530     -2.402525     -0.019669
  H      -4.363261     -2.093505      1.027002
  H      -8.812498     -5.326190      4.815222
  H      -7.826794     -6.482684      3.929534
  H      -7.080558     -4.984433      6.495808
  H      -5.842372     -5.681267      5.456902
  H      -6.349826     -7.260643      7.223607
  H      -6.875857     -7.943644      5.676152
  H      -9.249358     -7.320070      6.197869
  H      -8.711380     -6.567545      7.726871
  H      -6.686157     -3.108079      5.229669
  H      -8.367915     -2.968399      4.750122
  H      -7.049620     -0.939578      4.086510
  H      -5.998415     -1.952540      3.092250
  H      -7.699506     -0.923784      1.634075
  H      -9.004053     -1.515475      2.675129
  H      -7.076600     -3.237428      1.024097
  H      -8.807120     -3.013584      0.722360
  H      -8.491371     -5.176431      1.892373
  H      -9.324454     -4.053036      2.951570
  H      -4.463289     -4.653390      7.022206
  H      -4.084045     -6.318814      7.464112
  H      -2.577999     -5.484233      9.305477
  H      -2.927057     -3.817882      8.827423
  H      -5.031827     -5.856780      9.755354
  H      -5.354406     -4.182051      9.284980
  H      -3.881596     -3.371913     11.163452
  H      -5.294492     -4.319057     11.720127
  H      -1.818844     -7.347910      6.691269
  H      -1.237697     -6.198400      7.868147
  H      -0.353049     -6.074664      4.943824
  H       0.544198     -6.968601      6.170405
  H       1.314596     -5.004522      7.219692
  H       1.061149     -4.355835      5.600940
  H      -0.101847     -2.780807      6.963937
  H      -0.641591     -4.004961      8.103242
  H      -2.501141     -3.118218      6.685524
  H      -1.668256     -3.660309      5.233416
  N      -4.399885     -2.928104      5.054855
  N      -4.566597     -2.109743      5.845289
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5668093-0Okq/orca E -7214.465064177555
  N      -2.775775     -3.529233      2.486106
  C      -2.148412     -4.466229      1.536173
  C      -2.299210     -5.903969      1.998523
  N      -3.675957     -6.103375      2.487712
  C      -4.671427     -6.052241      1.404847
  C      -6.034383     -5.737324      1.982728
  N      -5.946172     -4.711416      3.030805
  Mo     -4.080071     -4.371038      3.783874
  N      -3.150725     -5.611879      5.058833
  C      -3.098528     -7.025507      4.680116
  C      -3.847765     -7.265895      3.377675
  H      -3.551062     -7.676244      5.452609
  H      -2.053618     -7.369943      4.568385
  H      -4.924396     -7.357802      3.573508
  H      -3.503807     -8.198993      2.893258
  H      -6.661621     -5.401842      1.140688
  H      -6.511331     -6.661772      2.363616
  H      -4.368554     -5.246225      0.724867
  H      -4.687539     -6.998294      0.832511
  H      -1.065759     -4.284064      1.435200
  H      -2.561221     -4.348304      0.515759
  H      -1.620783     -6.093240      2.840066
  H      -2.055782     -6.613746      1.186211
  C      -2.502123     -2.109091      2.100162
  C      -0.993972     -1.880037      1.826696
  C      -0.041087     -2.353348      2.922321
  C       1.418898     -2.089514      2.551069
  C       2.429778     -2.822573      3.410730
  Cl      2.390778     -4.614418      3.103529
  C      -2.977941     -1.152787      3.202434
  C      -2.912341      0.328869      2.823780
  C      -3.733567      0.605270      1.562664
  C      -3.291271     -0.302747      0.414168
  C      -3.318614     -1.780509      0.819780
  C      -7.306467     -4.404042      3.581759
  C      -7.773852     -5.553190      4.514652
  C      -6.899541     -5.780046      5.745417
  C      -7.086847     -7.146070      6.413703
  C      -8.481266     -7.319409      6.985238
  Cl     -8.658642     -8.910845      7.835053
  C      -7.344142     -3.073389      4.354007
  C      -7.030129     -1.861443      3.476498
  C      -7.999311     -1.757240      2.297801
  C      -8.054954     -3.074435      1.518397
  C      -8.361337     -4.245610      2.452923
  C      -2.517537     -5.288745      6.386142
  C      -3.664492     -5.295475      7.423487
  C      -3.340637     -4.837255      8.844321
  C      -4.588534     -4.848505      9.726595
  C      -4.361311     -4.361274     11.143840
  Cl     -3.256447     -5.460130     12.078837
  C      -1.436172     -6.320086      6.788126
  C      -0.132500     -6.108016      6.018517
  C       0.543876     -4.794694      6.463011
  C      -0.487258     -3.805531      7.029099
  C      -1.827926     -3.890579      6.295829
  H      -0.715261     -2.365223      0.876184
  H      -0.834776     -0.805788      1.651565
  H      -0.184180     -3.430267      3.101040
  H      -0.274553     -1.857420      3.878308
  H       1.593551     -2.357249      1.495892
  H       1.639802     -1.010632      2.637021
  H       2.231935     -2.700374      4.483825
  H       3.458779     -2.514162      3.193821
  H      -4.027038     -1.393158      3.409226
  H      -2.425689     -1.346156      4.133019
  H      -1.869736      0.655486      2.668415
  H      -3.296819      0.925093      3.666084
  H      -3.656213      1.664359      1.269883
  H      -4.798742      0.412190      1.783780
  H      -2.274771     -0.019794      0.091232
  H      -3.942089     -0.155550     -0.462946
  H      -2.960850     -2.394819     -0.021130
  H      -4.360468     -2.085921      1.021687
  H      -8.811177     -5.331673      4.815902
  H      -7.826383     -6.487499      3.928165
  H      -7.069202     -4.984369      6.489270
  H      -5.839597     -5.695608      5.449838
  H      -6.353581     -7.261899      7.227232
  H      -6.888936     -7.949522      5.684959
  H      -9.256444     -7.307424      6.210311
  H      -8.708899     -6.548588      7.732858
  H      -6.688150     -3.111143      5.227180
  H      -8.370455     -2.974085      4.748959
  H      -7.054357     -0.943501      4.084061
  H      -6.003834     -1.956157      3.088391
  H      -7.708232     -0.928238      1.632863
  H      -9.010531     -1.521630      2.675780
  H      -7.083702     -3.240798      1.021234
  H      -8.815119     -3.019432      0.722944
  H      -8.494441     -5.182002      1.892027
  H      -9.327133     -4.059722      2.952513
  H      -4.462379     -4.654580      7.021298
  H      -4.079066     -6.318953      7.463206
  H      -2.574151     -5.479935      9.303793
  H      -2.928309     -3.814629      8.825696
  H      -5.027767     -5.859547      9.752461
  H      -5.353981     -4.184952      9.284263
  H      -3.882599     -3.373906     11.163631
  H      -5.293360     -4.324887     11.719415
  H      -1.814191     -7.345118      6.683658
  H      -1.234263     -6.197586      7.863253
  H      -0.352007     -6.060998      4.938896
  H       0.547397     -6.961261      6.159402
  H       1.312589     -5.002308      7.223859
  H       1.067668     -4.348733      5.605384
  H      -0.102808     -2.775460      6.963202
  H      -0.642526     -3.999775      8.102295
  H      -2.500611     -3.115019      6.680627
  H      -1.665089     -3.659155      5.230517
  N      -4.406061     -2.928037      5.053289
  N      -4.577299     -2.111886      5.846086
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5668093-0Okq/orca E -7214.465075095226
  N      -2.775528     -3.530339      2.487468
  C      -2.147218     -4.466017      1.536780
  C      -2.296533     -5.904046      1.998570
  N      -3.673447     -6.105034      2.487593
  C      -4.668872     -6.055053      1.404422
  C      -6.032017     -5.741037      1.982065
  N      -5.945098     -4.712906      3.028214
  Mo     -4.079155     -4.374474      3.784154
  N      -3.150215     -5.615987      5.059012
  C      -3.095421     -7.029133      4.678698
  C      -3.844192     -7.268982      3.376085
  H      -3.546485     -7.681517      5.450547
  H      -2.049866     -7.371409      4.566498
  H      -4.920821     -7.362045      3.571649
  H      -3.499142     -8.200903      2.890252
  H      -6.659690     -5.407968      1.139421
  H      -6.507892     -6.665407      2.364652
  H      -4.366468     -5.249265      0.724015
  H      -4.684052     -7.001538      0.832791
  H      -1.064735     -4.282224      1.435774
  H      -2.560404     -4.347956      0.516581
  H      -1.618372     -6.092503      2.840575
  H      -2.052221     -6.613726      1.186470
  C      -2.503286     -2.109333      2.103119
  C      -0.995743     -1.878683      1.827618
  C      -0.040266     -2.350362      2.921469
  C       1.418487     -2.084527      2.546782
  C       2.433224     -2.811523      3.406869
  Cl      2.395521     -4.605219      3.110867
  C      -2.978211     -1.155341      3.207899
  C      -2.915532      0.327062      2.831384
  C      -3.739220      0.604418      1.572121
  C      -3.296842     -0.300694      0.421410
  C      -3.321327     -1.779337      0.824116
  C      -7.305967     -4.404048      3.576906
  C      -7.773748     -5.550099      4.513281
  C      -6.898827     -5.774292      5.743963
  C      -7.095091     -7.133759      6.423011
  C      -8.489237     -7.292223      6.999443
  Cl     -8.675516     -8.874963      7.863626
  C      -7.344842     -3.070739      4.344660
  C      -7.029443     -1.861972      3.463501
  C      -7.998077     -1.761239      2.284046
  C      -8.053403     -3.080895      1.508793
  C      -8.360213     -4.249172      2.446861
  C      -2.516705     -5.293274      6.386413
  C      -3.663283     -5.302395      7.424190
  C      -3.339561     -4.843693      8.844924
  C      -4.586621     -4.857532      9.728319
  C      -4.358388     -4.372608     11.146182
  Cl     -3.252396     -5.472731     12.078417
  C      -1.433378     -6.323436      6.786443
  C      -0.131526     -6.107897      6.014819
  C       0.544476     -4.796094      6.463706
  C      -0.487955     -3.807700      7.029575
  C      -1.828681     -3.894270      6.296343
  H      -0.717711     -2.363280      0.876620
  H      -0.838537     -0.804148      1.652169
  H      -0.181518     -3.427438      3.101292
  H      -0.272326     -1.853841      3.877505
  H       1.591758     -2.354943      1.492077
  H       1.637071     -1.004841      2.629221
  H       2.239569     -2.682811      4.479937
  H       3.460955     -2.503073      3.183968
  H      -4.026419     -1.397733      3.416952
  H      -2.423570     -1.349215      4.136967
  H      -1.873615      0.655274      2.674608
  H      -3.299144      0.921396      3.675427
  H      -3.663886      1.664169      1.281178
  H      -4.803769      0.409268      1.794290
  H      -2.281149     -0.015445      0.097889
  H      -3.948933     -0.153045     -0.454682
  H      -2.962947     -2.391148     -0.018363
  H      -4.362508     -2.087085      1.025747
  H      -8.810573     -5.326337      4.814653
  H      -7.827688     -6.486113      3.929604
  H      -7.060949     -4.971522      6.481882
  H      -5.838815     -5.699706      5.445753
  H      -6.360743     -7.249083      7.235649
  H      -6.905233     -7.944287      5.699957
  H      -9.266446     -7.281694      6.226532
  H      -8.709655     -6.513393      7.740929
  H      -6.690269     -3.105227      5.218875
  H      -8.371816     -2.970223      4.737635
  H      -7.052685     -0.941867      4.067815
  H      -6.003126     -1.959446      3.076088
  H      -7.707199     -0.934054      1.616751
  H      -9.009462     -1.524844      2.661161
  H      -7.081990     -3.248822      1.012455
  H      -8.813296     -3.028471      0.712895
  H      -8.493082     -5.187277      1.888799
  H      -9.326302     -4.061738      2.945324
  H      -4.462576     -4.663107      7.022233
  H      -4.076006     -6.326668      7.464105
  H      -2.571413     -5.484910      9.303706
  H      -2.929282     -3.820249      8.826173
  H      -5.024964     -5.868984      9.752924
  H      -5.353112     -4.193918      9.287864
  H      -3.879946     -3.385121     11.167243
  H      -5.289972     -4.337416     11.722589
  H      -1.809856     -7.348951      6.681703
  H      -1.230208     -6.201314      7.861398
  H      -0.354057     -6.056051      4.935970
  H       0.549629     -6.961088      6.149846
  H       1.310498     -5.006377      7.226545
  H       1.071257     -4.348602      5.608753
  H      -0.104809     -2.777176      6.963215
  H      -0.642783     -4.001736      8.102822
  H      -2.502487     -3.119311      6.680362
  H      -1.665451     -3.663060      5.231079
  N      -4.406585     -2.932329      5.054215
  N      -4.579335     -2.118412      5.848610
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5668093-0Okq/orca E -7214.465087797368
  N      -2.777598     -3.530888      2.488718
  C      -2.149191     -4.463164      1.534648
  C      -2.293145     -5.902338      1.994631
  N      -3.668842     -6.108285      2.485510
  C      -4.665957     -6.061205      1.403688
  C      -6.028869     -5.750786      1.983552
  N      -5.942846     -4.719347      3.026405
  Mo     -4.077299     -4.381161      3.784636
  N      -3.145524     -5.623420      5.057053
  C      -3.084942     -7.035363      4.673277
  C      -3.834890     -7.274800      3.371618
  H      -3.531216     -7.691640      5.444489
  H      -2.038084     -7.372571      4.558157
  H      -4.910978     -7.371136      3.568766
  H      -3.487996     -8.204519      2.882960
  H      -6.659338     -5.422262      1.141228
  H      -6.500937     -6.675885      2.369350
  H      -4.366874     -5.255026      0.722280
  H      -4.679244     -7.008108      0.832728
  H      -1.067632     -4.275804      1.430891
  H      -2.565758     -4.344719      0.515856
  H      -1.613341     -6.089215      2.835697
  H      -2.047700     -6.610594      1.181675
  C      -2.507684     -2.108346      2.107961
  C      -1.000743     -1.873255      1.832776
  C      -0.043128     -2.345509      2.924331
  C       1.414190     -2.071855      2.549683
  C       2.433436     -2.795282      3.407299
  Cl      2.403758     -4.588753      3.109535
  C      -2.984385     -1.158168      3.215222
  C      -2.925327      0.325367      2.842396
  C      -3.750385      0.603596      1.584270
  C      -3.305308     -0.296897      0.431011
  C      -3.325725     -1.776836      0.829444
  C      -7.304522     -4.405490      3.569903
  C      -7.775924     -5.544585      4.513003
  C      -6.904250     -5.762198      5.746973
  C      -7.120633     -7.107480      6.447819
  C      -8.516413     -7.236529      7.027553
  Cl     -8.723497     -8.801553      7.919006
  C      -7.345447     -3.066515      4.327789
  C      -7.024832     -1.864696      3.439295
  C      -7.989342     -1.771129      2.255903
  C      -8.044273     -3.096403      1.490241
  C      -8.355506     -4.257456      2.435890
  C      -2.510470     -5.301424      6.384255
  C      -3.655998     -5.315128      7.422930
  C      -3.332244     -4.857195      8.843872
  C      -4.578037     -4.876377      9.728904
  C      -4.348366     -4.395920     11.148078
  Cl     -3.239658     -5.497903     12.074916
  C      -1.423845     -6.329539      6.781128
  C      -0.124294     -6.106977      6.007721
  C       0.550331     -4.798277      6.466151
  C      -0.485304     -3.811567      7.030184
  C      -1.825050     -3.901127      6.295325
  H      -0.721595     -2.353561      0.880001
  H      -0.846718     -0.797639      1.660890
  H      -0.179849     -3.423830      3.100493
  H      -0.276365     -1.853059      3.882168
  H       1.588624     -2.338020      1.494128
  H       1.627313     -0.991279      2.635400
  H       2.241537     -2.668178      4.480833
  H       3.459214     -2.481869      3.182255
  H      -4.031923     -1.403200      3.424302
  H      -2.429090     -1.353302      4.143645
  H      -1.884279      0.656415      2.685795
  H      -3.309832      0.916727      3.688107
  H      -3.678540      1.664381      1.296230
  H      -4.814187      0.404356      1.806179
  H      -2.290364     -0.007818      0.108577
  H      -3.957665     -0.148667     -0.444765
  H      -2.964639     -2.385128     -0.014439
  H      -4.366202     -2.088377      1.028665
  H      -8.813027     -5.317143      4.810741
  H      -7.830106     -6.484527      3.935662
  H      -7.053950     -4.944980      6.471525
  H      -5.843332     -5.707713      5.447627
  H      -6.387565     -7.220676      7.261963
  H      -6.943366     -7.932339      5.737880
  H      -9.294168     -7.228996      6.255195
  H      -8.725874     -6.442270      7.755754
  H      -6.695544     -3.094175      5.205474
  H      -8.374313     -2.962283      4.714836
  H      -7.048366     -0.940154      4.036809
  H      -5.997238     -1.966929      3.056363
  H      -7.695554     -0.949085      1.583562
  H      -9.001592     -1.530801      2.628173
  H      -7.071781     -3.269330      0.997791
  H      -8.801850     -3.048780      0.691842
  H      -8.488162     -5.199404      1.884229
  H      -9.322707     -4.065242      2.930281
  H      -4.457519     -4.677744      7.022471
  H      -4.065703     -6.340674      7.461872
  H      -2.561233     -5.496307      9.300812
  H      -2.925504     -3.832336      8.825838
  H      -5.014564     -5.888691      9.750879
  H      -5.346500     -4.212805      9.291863
  H      -3.871050     -3.407963     11.171882
  H      -5.279132     -4.363866     11.725969
  H      -1.797268     -7.355898      6.674949
  H      -1.219523     -6.208840      7.856092
  H      -0.350607     -6.045815      4.930084
  H       0.558931     -6.960014      6.132812
  H       1.310352     -5.013618      7.233587
  H       1.083800     -4.347946      5.616979
  H      -0.104616     -2.780157      6.963819
  H      -0.640847     -4.005457      8.103279
  H      -2.500874     -3.127335      6.677964
  H      -1.660661     -3.669987      5.230239
  N      -4.408959     -2.943461      5.058317
  N      -4.585276     -2.135441      5.857819
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5668093-0Okq/orca E -7214.465095770898
  N      -2.779709     -3.532198      2.488708
  C      -2.151550     -4.461251      1.531276
  C      -2.290823     -5.901656      1.989049
  N      -3.665083     -6.112133      2.482203
  C      -4.664059     -6.068333      1.401919
  C      -6.026600     -5.761393      1.984349
  N      -5.941137     -4.725852      3.023136
  Mo     -4.076493     -4.387648      3.783312
  N      -3.141206     -5.629728      5.053520
  C      -3.075383     -7.040705      4.667487
  C      -3.826382     -7.280584      3.366770
  H      -3.517371     -7.700119      5.438436
  H      -2.027335     -7.373415      4.550046
  H      -4.901899     -7.380261      3.565451
  H      -3.477633     -8.208504      2.876055
  H      -6.660287     -5.438509      1.142393
  H      -6.494264     -6.687133      2.374223
  H      -4.368538     -5.261900      0.719224
  H      -4.675531     -7.015790      0.831845
  H      -1.070716     -4.271092      1.425340
  H      -2.571000     -4.341979      0.513743
  H      -1.608879     -6.087952      2.828517
  H      -2.045007     -6.608024      1.174594
  C      -2.510832     -2.108388      2.112307
  C      -1.004192     -1.871131      1.837494
  C      -0.045554     -2.344477      2.927712
  C       1.410853     -2.063814      2.554647
  C       2.432790     -2.782922      3.412717
  Cl      2.413370     -4.576085      3.112258
  C      -2.987539     -1.162289      3.223091
  C      -2.930315      0.322561      2.855124
  C      -3.757221      0.603425      1.598754
  C      -3.311012     -0.291882      0.441870
  C      -3.328928     -1.773403      0.834711
  C      -7.303207     -4.407087      3.562943
  C      -7.776399     -5.539130      4.513713
  C      -6.905561     -5.750276      5.749275
  C      -7.141032     -7.080335      6.472595
  C      -8.536812     -7.178865      7.058285
  Cl     -8.763910     -8.725755      7.976342
  C      -7.345680     -3.062441      4.310908
  C      -7.022280     -1.867163      3.414923
  C      -7.984235     -1.781435      2.228907
  C      -8.039492     -3.112346      1.473086
  C      -8.353024     -4.266253      2.426829
  C      -2.505605     -5.307579      6.380627
  C      -3.650050     -5.328604      7.420238
  C      -3.326856     -4.871938      8.841688
  C      -4.571323     -4.898661      9.728326
  C      -4.341251     -4.421947     11.148729
  Cl     -3.227690     -5.523421     12.070457
  C      -1.414104     -6.331991      6.773769
  C      -0.117221     -6.100033      5.998560
  C       0.553721     -4.792980      6.465811
  C      -0.486356     -3.809985      7.029015
  C      -1.825501     -3.904526      6.293619
  H      -0.724431     -2.348446      0.883405
  H      -0.851480     -0.794841      1.668540
  H      -0.178556     -3.423892      3.100381
  H      -0.280420     -1.855764      3.887097
  H       1.588099     -2.327742      1.499012
  H       1.618308     -0.982224      2.641831
  H       2.238727     -2.658359      4.486135
  H       3.457078     -2.463505      3.189311
  H      -4.034794     -1.408417      3.432265
  H      -2.431842     -1.360644      4.150622
  H      -1.889895      0.655466      2.698306
  H      -3.314629      0.910861      3.703058
  H      -3.688490      1.665423      1.314448
  H      -4.820245      0.400514      1.821067
  H      -2.296616      0.000178      0.120385
  H      -3.963826     -0.141329     -0.433165
  H      -2.966214     -2.378069     -0.011094
  H      -4.369008     -2.087630      1.031647
  H      -8.813224     -5.308119      4.809802
  H      -7.831871     -6.482988      3.942871
  H      -7.040362     -4.918701      6.460278
  H      -5.844630     -5.717019      5.446987
  H      -6.407398     -7.191680      7.286523
  H      -6.978829     -7.919450      5.775870
  H      -9.316793     -7.173134      6.288185
  H      -8.732851     -6.369781      7.773794
  H      -6.699289     -3.082342      5.191257
  H      -8.375989     -2.955202      4.693365
  H      -7.046900     -0.938481      4.006002
  H      -5.993678     -1.972313      3.035573
  H      -7.688673     -0.964632      1.550958
  H      -8.996905     -1.537404      2.597603
  H      -7.066622     -3.289750      0.983047
  H      -8.796016     -3.069811      0.673402
  H      -8.486479     -5.212058      1.882005
  H      -9.320442     -4.069502      2.918972
  H      -4.454900     -4.694178      7.021878
  H      -4.054949     -6.356155      7.457375
  H      -2.552096     -5.508100      9.296448
  H      -2.925098     -3.845077      8.824902
  H      -5.004090     -5.912653      9.747947
  H      -5.343036     -4.236750      9.294507
  H      -3.867009     -3.432579     11.175138
  H      -5.271288     -4.394790     11.728040
  H      -1.782901     -7.359807      6.665816
  H      -1.208800     -6.212756      7.848769
  H      -0.347412     -6.030483      4.922200
  H       0.569593     -6.951529      6.114150
  H       1.309175     -5.011628      7.236853
  H       1.091966     -4.338717      5.621786
  H      -0.109912     -2.777022      6.962803
  H      -0.641613     -4.004360      8.102034
  H      -2.504394     -3.133691      6.676705
  H      -1.661717     -3.671586      5.228807
  N      -4.412290     -2.953857      5.059695
  N      -4.591593     -2.151046      5.863758
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5668093-0Okq/orca E -7214.465100840825
  N      -2.779892     -3.533493      2.489725
  C      -2.151994     -4.461720      1.531329
  C      -2.290552     -5.902757      1.987705
  N      -3.664331     -6.114242      2.481430
  C      -4.663643     -6.071351      1.401384
  C      -6.026080     -5.765353      1.984627
  N      -5.940516     -4.727787      3.021325
  Mo     -4.076887     -4.390252      3.783019
  N      -3.139788     -5.632118      5.052473
  C      -3.073498     -7.042929      4.666446
  C      -3.824624     -7.282999      3.365843
  H      -3.514934     -7.702735      5.437458
  H      -2.025309     -7.375186      4.548641
  H      -4.899972     -7.383514      3.564858
  H      -3.475524     -8.210671      2.874900
  H      -6.661235     -5.445440      1.142723
  H      -6.491742     -6.691273      2.376604
  H      -4.369138     -5.264736      0.718402
  H      -4.674570     -7.018919      0.831489
  H      -1.071221     -4.271446      1.425267
  H      -2.571903     -4.341720      0.514049
  H      -1.607608     -6.090098      2.826106
  H      -2.045185     -6.607791      1.171960
  C      -2.511867     -2.109401      2.114152
  C      -1.005455     -1.870952      1.839339
  C      -0.046350     -2.344133      2.929270
  C       1.409511     -2.058138      2.558053
  C       2.432419     -2.773129      3.418580
  Cl      2.423162     -4.565848      3.114807
  C      -2.988962     -1.164387      3.225720
  C      -2.932172      0.320745      2.858949
  C      -3.760002      0.601789      1.603135
  C      -3.313324     -0.292003      0.445229
  C      -3.330012     -1.773910      0.836611
  C      -7.302770     -4.407134      3.559633
  C      -7.776946     -5.537291      4.512213
  C      -6.904501     -5.749909      5.746312
  C      -7.150830     -7.073050      6.478489
  C      -8.545002     -7.153737      7.070838
  Cl     -8.783949     -8.693155      7.998477
  C      -7.346400     -3.060761      4.304614
  C      -7.021433     -1.867250      3.406961
  C      -7.981243     -1.783946      2.219043
  C      -8.036762     -3.116723      1.466467
  C      -8.351843     -4.268290      2.422606
  C      -2.503877     -5.309869      6.379396
  C      -3.647397     -5.334002      7.419976
  C      -3.323420     -4.878409      8.841595
  C      -4.566887     -4.907677      9.729550
  C      -4.336019     -4.431409     11.150005
  Cl     -3.219749     -5.531800     12.069795
  C      -1.410179     -6.332636      6.770635
  C      -0.114938     -6.097435      5.993601
  C       0.554850     -4.790734      6.462990
  C      -0.486305     -3.809084      7.026761
  C      -1.826369     -3.905446      6.293256
  H      -0.725420     -2.347584      0.885016
  H      -0.853232     -0.794475      1.671199
  H      -0.176507     -3.424241      3.099649
  H      -0.282980     -1.857880      3.889490
  H       1.589719     -2.322406      1.503000
  H       1.612134     -0.975605      2.644417
  H       2.233261     -2.651818      4.491440
  H       3.455844     -2.447815      3.199854
  H      -4.036348     -1.410493      3.434198
  H      -2.433857     -1.364070      4.153326
  H      -1.892060      0.654390      2.701721
  H      -3.316506      0.908404      3.707321
  H      -3.693174      1.664124      1.319689
  H      -4.822546      0.396948      1.826055
  H      -2.299192      0.001225      0.123972
  H      -3.966375     -0.140862     -0.429528
  H      -2.966486     -2.377668     -0.009503
  H      -4.369858     -2.089355      1.032805
  H      -8.812799     -5.303877      4.809843
  H      -7.835127     -6.481549      3.942291
  H      -7.028066     -4.912638      6.452656
  H      -5.844318     -5.729541      5.440366
  H      -6.414790     -7.187237      7.289829
  H      -7.000720     -7.918104      5.786269
  H      -9.328154     -7.144373      6.304015
  H      -8.729826     -6.338822      7.782661
  H      -6.702402     -3.077579      5.186697
  H      -8.377701     -2.952635      4.684194
  H      -7.048280     -0.937547      3.996399
  H      -5.991792     -1.972191      3.030510
  H      -7.683899     -0.969242      1.539341
  H      -8.994235     -1.537977      2.585514
  H      -7.063532     -3.295793      0.977796
  H      -8.792462     -3.075475      0.665950
  H      -8.485876     -5.215288      1.879992
  H      -9.319341     -4.069745      2.913842
  H      -4.453617     -4.700373      7.023168
  H      -4.050544     -6.362264      7.456198
  H      -2.547286     -5.513870      9.294974
  H      -2.923153     -3.850947      8.825204
  H      -4.997934     -5.922408      9.749309
  H      -5.340228     -4.246909      9.296905
  H      -3.863221     -3.441357     11.176501
  H      -5.265462     -4.406088     11.730349
  H      -1.777269     -7.361080      6.662720
  H      -1.203624     -6.213439      7.845410
  H      -0.347476     -6.025259      4.917910
  H       0.573354     -6.948220      6.105585
  H       1.309631     -5.010119      7.234498
  H       1.093838     -4.335280      5.620107
  H      -0.111542     -2.775558      6.959922
  H      -0.640168     -4.003414      8.100005
  H      -2.505878     -3.136462      6.679007
  H      -1.665207     -3.670304      5.228515
  N      -4.414465     -2.957882      5.060452
  N      -4.594569     -2.157197      5.866429
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5668093-0Okq/orca E -7214.465103098026
  N      -2.778916     -3.533327      2.489263
  C      -2.151772     -4.461372      1.530251
  C      -2.290635     -5.902770      1.985548
  N      -3.664079     -6.114310      2.479803
  C      -4.663791     -6.071110      1.400091
  C      -6.026019     -5.765587      1.984122
  N      -5.940071     -4.727718      3.020494
  Mo     -4.076858     -4.390044      3.781784
  N      -3.138112     -5.631581      5.050721
  C      -3.072887     -7.042470      4.665247
  C      -3.824025     -7.282796      3.364592
  H      -3.515130     -7.701771      5.436344
  H      -2.024877     -7.375549      4.547828
  H      -4.899296     -7.383566      3.563683
  H      -3.474899     -8.210642      2.873962
  H      -6.662126     -5.446603      1.142618
  H      -6.490624     -6.691732      2.376790
  H      -4.369702     -5.263878      0.717631
  H      -4.674774     -7.018290      0.829564
  H      -1.070887     -4.271747      1.424006
  H      -2.571909     -4.340523      0.513184
  H      -1.606841     -6.091716      2.822863
  H      -2.046211     -6.606601      1.168449
  C      -2.511136     -2.109273      2.113703
  C      -1.004723     -1.871461      1.838542
  C      -0.045898     -2.344837      2.928733
  C       1.410055     -2.057699      2.558773
  C       2.432002     -2.770612      3.422316
  Cl      2.427059     -4.563278      3.117771
  C      -2.987666     -1.164145      3.225454
  C      -2.929945      0.320927      2.858811
  C      -3.758133      0.602490      1.603272
  C      -3.312550     -0.291587      0.445138
  C      -3.329670     -1.773467      0.836377
  C      -7.302113     -4.407686      3.560066
  C      -7.775142     -5.537507      4.513643
  C      -6.900187     -5.751343      5.745689
  C      -7.149650     -7.071780      6.481594
  C      -8.541739     -7.144553      7.080034
  Cl     -8.784389     -8.680985      8.011652
  C      -7.345910     -3.060812      4.304143
  C      -7.022306     -1.867574      3.405515
  C      -7.982480     -1.785722      2.217777
  C      -8.038571     -3.119248      1.466529
  C      -8.352378     -4.270047      2.423950
  C      -2.504137     -5.309866      6.378437
  C      -3.648623     -5.335774      7.418003
  C      -3.325684     -4.882316      8.840574
  C      -4.569930     -4.912257      9.727425
  C      -4.340762     -4.436034     11.148167
  Cl     -3.224475     -5.535727     12.068796
  C      -1.410013     -6.332107      6.769530
  C      -0.114801     -6.096217      5.992650
  C       0.554060     -4.788857      6.461693
  C      -0.487317     -3.808199      7.026553
  C      -1.828153     -3.904487      6.294445
  H      -0.725237     -2.348981      0.884479
  H      -0.851673     -0.795194      1.669922
  H      -0.175626     -3.425112      3.098110
  H      -0.283366     -1.859537      3.889261
  H       1.591843     -2.324391      1.504575
  H       1.611003     -0.974723      2.642756
  H       2.228208     -2.650648      4.494490
  H       3.455582     -2.442946      3.207982
  H      -4.035306     -1.409558      3.433538
  H      -2.432867     -1.364571      4.153084
  H      -1.889740      0.654070      2.701119
  H      -3.313726      0.908853      3.707260
  H      -3.691127      1.664784      1.319762
  H      -4.820637      0.398055      1.826880
  H      -2.298414      0.001159      0.123400
  H      -3.965937     -0.139884     -0.429284
  H      -2.966622     -2.377359     -0.009850
  H      -4.369498     -2.088749      1.033077
  H      -8.810071     -5.303046      4.813601
  H      -7.835333     -6.481644      3.943755
  H      -7.017842     -4.912242      6.450894
  H      -5.840855     -5.736343      5.436647
  H      -6.410686     -7.187498      7.290039
  H      -7.006635     -7.919248      5.790836
  H      -9.327893     -7.132792      6.316316
  H      -8.719658     -6.327380      7.790996
  H      -6.701463     -3.076098      5.186016
  H      -8.377112     -2.952944      4.684072
  H      -7.050792     -0.937636      3.994543
  H      -5.992460     -1.971184      3.029408
  H      -7.685134     -0.971964      1.536927
  H      -8.995239     -1.539031      2.584399
  H      -7.065699     -3.298468      0.977167
  H      -8.795012     -3.078754      0.666681
  H      -8.486949     -5.217542      1.882370
  H      -9.319364     -4.071263      2.916157
  H      -4.454498     -4.701496      7.021389
  H      -4.051851     -6.364086      7.452338
  H      -2.550299     -5.518764      9.293826
  H      -2.924935     -3.855002      8.825830
  H      -5.000404     -5.927236      9.746728
  H      -5.343183     -4.251838      9.294072
  H      -3.868757     -3.445612     11.175193
  H      -5.270781     -4.411554     11.727625
  H      -1.776562     -7.360746      6.661181
  H      -1.203652     -6.213065      7.844348
  H      -0.347182     -6.024559      4.916891
  H       0.573969     -6.946540      6.105220
  H       1.309985     -5.007385      7.232328
  H       1.091788     -4.332871      5.618272
  H      -0.113108     -2.774437      6.960098
  H      -0.640439     -4.003250      8.099815
  H      -2.507811     -3.137270      6.683525
  H      -1.669142     -3.666186      5.230071
  N      -4.414644     -2.957962      5.059537
  N      -4.594300     -2.157454      5.866013
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5668093-0Okq/orca E -7214.465105420884
  N      -2.778052     -3.533504      2.489053
  C      -2.151320     -4.461754      1.530041
  C      -2.290159     -5.903045      1.985575
  N      -3.663554     -6.114641      2.479886
  C      -4.663348     -6.071536      1.400211
  C      -6.025564     -5.766110      1.984188
  N      -5.939913     -4.727829      3.020214
  Mo     -4.076754     -4.389699      3.781308
  N      -3.137161     -5.630499      5.050665
  C      -3.072097     -7.041523      4.665799
  C      -3.823252     -7.282604      3.365277
  H      -3.514552     -7.700419      5.437122
  H      -2.024088     -7.374723      4.548656
  H      -4.898506     -7.383495      3.564395
  H      -3.473944     -8.210644      2.875123
  H      -6.661898     -5.447706      1.142664
  H      -6.489846     -6.692199      2.377399
  H      -4.369268     -5.264087      0.718015
  H      -4.674230     -7.018613      0.829526
  H      -1.070435     -4.272277      1.423284
  H      -2.571826     -4.340957      0.513140
  H      -1.606207     -6.092231      2.822717
  H      -2.045895     -6.606709      1.168253
  C      -2.510287     -2.109451      2.113395
  C      -1.003771     -1.871826      1.838373
  C      -0.045013     -2.345943      2.928300
  C       1.410915     -2.058563      2.558506
  C       2.432775     -2.770922      3.422594
  Cl      2.428747     -4.563607      3.118152
  C      -2.987039     -1.164206      3.224955
  C      -2.929027      0.320794      2.858245
  C      -3.756709      0.602629      1.602444
  C      -3.311338     -0.291896      0.444597
  C      -3.328695     -1.773684      0.835969
  C      -7.302138     -4.408709      3.560212
  C      -7.775574     -5.539676      4.512072
  C      -6.900370     -5.756115      5.743330
  C      -7.153676     -7.075198      6.480402
  C      -8.544949     -7.141973      7.081528
  Cl     -8.791842     -8.676309      8.015401
  C      -7.346151     -3.062706      4.305865
  C      -7.022848     -1.868243      3.408638
  C      -7.983013     -1.785108      2.220982
  C      -8.039136     -3.117721      1.468134
  C      -8.352368     -4.269826      2.424121
  C      -2.503859     -5.308533      6.378475
  C      -3.648404     -5.335387      7.417943
  C      -3.325699     -4.883234      8.840955
  C      -4.570327     -4.913569      9.727281
  C      -4.342061     -4.437561     11.148219
  Cl     -3.225645     -5.536867     12.069124
  C      -1.408852     -6.329840      6.769348
  C      -0.114233     -6.093490      5.991653
  C       0.553883     -4.785175      6.459273
  C      -0.487572     -3.805412      7.025269
  C      -1.829328     -3.902346      6.294891
  H      -0.724608     -2.349306      0.884184
  H      -0.850421     -0.795595      1.669878
  H      -0.174743     -3.426379      3.096613
  H      -0.282681     -1.861653      3.889293
  H       1.592596     -2.326125      1.504493
  H       1.611542     -0.975487      2.641660
  H       2.227944     -2.651162      4.494620
  H       3.456421     -2.442801      3.209336
  H      -4.034692     -1.409785      3.432717
  H      -2.432299     -1.364409      4.152663
  H      -1.888700      0.653695      2.700844
  H      -3.312909      0.908813      3.706584
  H      -3.688877      1.664819      1.318756
  H      -4.819442      0.399047      1.825785
  H      -2.297113      0.000523      0.122813
  H      -3.964625     -0.140195     -0.429904
  H      -2.965525     -2.377522     -0.010243
  H      -4.368482     -2.089083      1.032698
  H      -8.810118     -5.304528      4.812768
  H      -7.836840     -6.482868      3.940733
  H      -7.014412     -4.916410      6.448438
  H      -5.841249     -5.744862      5.433355
  H      -6.413700     -7.193036      7.287626
  H      -7.015317     -7.923872      5.790188
  H      -9.332429     -7.128003      6.319208
  H      -8.718341     -6.323266      7.791852
  H      -6.701527     -3.078877      5.187577
  H      -8.377301     -2.955476      4.686081
  H      -7.051936     -0.939067      3.998826
  H      -5.992911     -1.971094      3.032578
  H      -7.685561     -0.970649      1.541022
  H      -8.995703     -1.538723      2.587987
  H      -7.066383     -3.295997      0.978202
  H      -8.795878     -3.076348      0.668621
  H      -8.486756     -5.216672      1.881376
  H      -9.319392     -4.071920      2.916646
  H      -4.454114     -4.700756      7.021608
  H      -4.051762     -6.363677      7.451509
  H      -2.550757     -5.520414      9.293911
  H      -2.924494     -3.856092      8.827262
  H      -5.000563     -5.928670      9.746080
  H      -5.343465     -4.253170      9.293675
  H      -3.870583     -3.446897     11.175616
  H      -5.272379     -4.413674     11.727216
  H      -1.774729     -7.358766      6.661354
  H      -1.202010     -6.210373      7.844008
  H      -0.347145     -6.022951      4.915935
  H       0.575210     -6.943194      6.104736
  H       1.311288     -5.002440      7.228800
  H       1.089813     -4.328974      5.614827
  H      -0.114117     -2.771391      6.958494
  H      -0.639443     -4.000657      8.098687
  H      -2.509173     -3.136357      6.686110
  H      -1.672280     -3.662416      5.230591
  N      -4.414460     -2.957007      5.058318
  N      -4.593877     -2.156238      5.864508
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5668093-0Okq/orca E -7214.465106701996
  N      -2.777447     -3.533102      2.488619
  C      -2.151089     -4.460770      1.528854
  C      -2.288989     -5.902201      1.984057
  N      -3.662126     -6.114861      2.478767
  C      -4.662501     -6.072024      1.399591
  C      -6.024638     -5.767567      1.984128
  N      -5.939406     -4.728927      3.019879
  Mo     -4.076090     -4.390071      3.780580
  N      -3.135175     -5.630531      5.049626
  C      -3.069178     -7.041424      4.664341
  C      -3.820562     -7.282961      3.364070
  H      -3.510996     -7.700787      5.435610
  H      -2.020940     -7.373809      4.546926
  H      -4.895684     -7.384748      3.563480
  H      -3.470619     -8.210658      2.873693
  H      -6.661568     -5.449731      1.142832
  H      -6.488159     -6.693825      2.377847
  H      -4.369121     -5.264051      0.717724
  H      -4.673038     -7.018859      0.828500
  H      -1.070390     -4.270704      1.421077
  H      -2.572558     -4.339823      0.512374
  H      -1.604702     -6.091372      2.820934
  H      -2.044605     -6.605424      1.166368
  C      -2.510039     -2.108753      2.113550
  C      -1.003508     -1.870796      1.838611
  C      -0.044521     -2.345661      2.927956
  C       1.411234     -2.058053      2.557771
  C       2.433621     -2.769600      3.421819
  Cl      2.429884     -4.562502      3.118844
  C      -2.987045     -1.163957      3.225357
  C      -2.929205      0.321161      2.859193
  C      -3.756538      0.603638      1.603350
  C      -3.311292     -0.290742      0.445377
  C      -3.328500     -1.772633      0.836280
  C      -7.301767     -4.409967      3.559826
  C      -7.775058     -5.539939      4.512856
  C      -6.899456     -5.755418      5.743855
  C      -7.157454     -7.070450      6.486624
  C      -8.547803     -7.128140      7.090884
  Cl     -8.799535     -8.656601      8.032932
  C      -7.345934     -3.063122      4.303900
  C      -7.023120     -1.869621      3.405115
  C      -7.983565     -1.788058      2.217570
  C      -8.039603     -3.121516      1.466248
  C      -8.352133     -4.272600      2.423590
  C      -2.503137     -5.309103      6.378071
  C      -3.648345     -5.338130      7.416710
  C      -3.326698     -4.888577      8.840769
  C      -4.572147     -4.920135      9.725919
  C      -4.345299     -4.446195     11.147757
  Cl     -3.229462     -5.546541     12.068073
  C      -1.407044     -6.329395      6.768456
  C      -0.112830     -6.091354      5.990636
  C       0.553955     -4.782428      6.458533
  C      -0.488238     -3.804414      7.025997
  C      -1.830426     -3.901862      6.296440
  H      -0.724561     -2.347680      0.884057
  H      -0.850339     -0.794466      1.670604
  H      -0.174163     -3.426279      3.095294
  H      -0.282097     -1.862369      3.889470
  H       1.592326     -2.326208      1.503804
  H       1.611641     -0.974886      2.640251
  H       2.229248     -2.649010      4.493849
  H       3.457153     -2.441502      3.207993
  H      -4.034563     -1.410114      3.433035
  H      -2.432013     -1.364008      4.152926
  H      -1.888826      0.654084      2.702184
  H      -3.313206      0.908779      3.707752
  H      -3.687928      1.665856      1.319941
  H      -4.819472      0.400765      1.826330
  H      -2.297096      0.001705      0.123531
  H      -3.964620     -0.138908     -0.429073
  H      -2.965149     -2.375922     -0.010245
  H      -4.368169     -2.088441      1.032945
  H      -8.809295     -5.303717      4.813763
  H      -7.837153     -6.483676      3.942530
  H      -7.009223     -4.912642      6.445987
  H      -5.840636     -5.749401      5.432771
  H      -6.416455     -7.188210      7.292937
  H      -7.024464     -7.922738      5.799836
  H      -9.336786     -7.114487      6.330116
  H      -8.716070     -6.305101      7.797433
  H      -6.700814     -3.078193      5.185241
  H      -8.376907     -2.955713      4.684502
  H      -7.052316     -0.939748      3.994173
  H      -5.993254     -1.972890      3.028931
  H      -7.686352     -0.974367      1.536603
  H      -8.996168     -1.541369      2.584603
  H      -7.067034     -3.300010      0.976014
  H      -8.796771     -3.081277      0.667082
  H      -8.486232     -5.220092      1.881911
  H      -9.319180     -4.074504      2.916010
  H      -4.453761     -4.702874      7.020780
  H      -4.051745     -6.366477      7.448295
  H      -2.552410     -5.526911      9.293199
  H      -2.925025     -3.861597      8.829343
  H      -5.002422     -5.935248      9.742693
  H      -5.344811     -4.259018      9.292550
  H      -3.874116     -3.455447     11.177005
  H      -5.276173     -4.423395     11.725902
  H      -1.771806     -7.358651      6.659854
  H      -1.200207     -6.210300      7.843143
  H      -0.345984     -6.020775      4.914976
  H       0.577548     -6.940335      6.103411
  H       1.312286     -4.999118      7.227301
  H       1.088601     -4.325035      5.613926
  H      -0.115895     -2.769935      6.960030
  H      -0.639347     -4.000857      8.099311
  H      -2.510964     -3.137603      6.689854
  H      -1.674666     -3.659475      5.232517
  N      -4.414346     -2.957807      5.057810
  N      -4.594114     -2.157570      5.864545
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5668093-0Okq/orca E -7214.465107777433
  N      -2.776880     -3.533087      2.488633
  C      -2.150553     -4.461101      1.529234
  C      -2.288908     -5.902328      1.984817
  N      -3.662218     -6.114612      2.479252
  C      -4.662485     -6.071465      1.400027
  C      -6.024676     -5.766738      1.984243
  N      -5.939591     -4.728443      3.020375
  Mo     -4.076059     -4.389335      3.780694
  N      -3.135308     -5.629498      5.050102
  C      -3.069778     -7.040601      4.665231
  C      -3.820988     -7.282391      3.364870
  H      -3.512000     -7.699494      5.436669
  H      -2.021662     -7.373450      4.548165
  H      -4.896171     -7.384001      3.564062
  H      -3.471021     -8.210284      2.874859
  H      -6.661216     -5.448248      1.142864
  H      -6.488737     -6.692868      2.377597
  H      -4.368760     -5.263501      0.718290
  H      -4.673195     -7.018230      0.828802
  H      -1.069815     -4.271197      1.421534
  H      -2.571808     -4.340380      0.512618
  H      -1.605037     -6.091355      2.822053
  H      -2.044404     -6.605946      1.167507
  C      -2.509342     -2.108853      2.113030
  C      -1.002829     -1.871244      1.837584
  C      -0.043492     -2.345642      2.926779
  C       1.412141     -2.059204      2.555283
  C       2.435081     -2.770057      3.419163
  Cl      2.430494     -4.563348      3.118655
  C      -2.985885     -1.163586      3.224605
  C      -2.927952      0.321413      2.857925
  C      -3.755351      0.603733      1.602130
  C      -3.310699     -0.291277      0.444432
  C      -3.328183     -1.773013      0.835979
  C      -7.301987     -4.410048      3.560530
  C      -7.775129     -5.540974      4.512489
  C      -6.899252     -5.757764      5.743044
  C      -7.156854     -7.073865      6.484103
  C      -8.546842     -7.132031      7.089149
  Cl     -8.797984     -8.661031      8.030365
  C      -7.345937     -3.063880      4.305762
  C      -7.023337     -1.869631      3.407889
  C      -7.983944     -1.787119      2.220534
  C      -8.039693     -3.119880      1.467987
  C      -8.352200     -4.271791      2.424283
  C      -2.503813     -5.308104      6.378814
  C      -3.649458     -5.337191      7.416934
  C      -3.327967     -4.888799      8.841405
  C      -4.573846     -4.919292      9.725999
  C      -4.347133     -4.445981     11.148059
  Cl     -3.232643     -5.547528     12.068530
  C      -1.407706     -6.328215      6.769618
  C      -0.113438     -6.090732      5.991710
  C       0.553048     -4.780873      6.457652
  C      -0.488810     -3.803460      7.026515
  C      -1.831456     -3.900635      6.297816
  H      -0.724218     -2.348540      0.883133
  H      -0.849703     -0.795011      1.668912
  H      -0.173597     -3.426067      3.095119
  H      -0.280266     -1.861507      3.888058
  H       1.592153     -2.328476      1.501422
  H       1.613243     -0.976053      2.636487
  H       2.232231     -2.647743      4.491276
  H       3.458498     -2.442764      3.203538
  H      -4.033306     -1.409678      3.432814
  H      -2.430428     -1.363120      4.152040
  H      -1.887502      0.654033      2.700776
  H      -3.311692      0.909313      3.706401
  H      -3.686057      1.665803      1.318299
  H      -4.818393      0.401663      1.825237
  H      -2.296546      0.000721      0.122078
  H      -3.964269     -0.139723     -0.429883
  H      -2.965387     -2.376670     -0.010517
  H      -4.367852     -2.088401      1.033257
  H      -8.809303     -5.304942      4.813788
  H      -7.837523     -6.484103      3.941218
  H      -7.009396     -4.916115      6.446467
  H      -5.840475     -5.750617      5.431954
  H      -6.415392     -7.192738      7.289815
  H      -7.024320     -7.925240      5.796112
  H      -9.336319     -7.117863      6.328909
  H      -8.714568     -6.309378      7.796272
  H      -6.700293     -3.080061      5.186694
  H      -8.376682     -2.956805      4.687061
  H      -7.052239     -0.940231      3.997681
  H      -5.993591     -1.972730      3.031286
  H      -7.686936     -0.972698      1.540363
  H      -8.996578     -1.540994      2.587854
  H      -7.067113     -3.297851      0.977576
  H      -8.796870     -3.079082      0.668853
  H      -8.485941     -5.218847      1.881740
  H      -9.319384     -4.074294      2.916670
  H      -4.454216     -4.701056      7.021030
  H      -4.053656     -6.365238      7.447778
  H      -2.554671     -5.528382      9.293766
  H      -2.924930     -3.862344      8.830842
  H      -5.005242     -5.933925      9.742213
  H      -5.345592     -4.257188      9.292505
  H      -3.875113     -3.455652     11.177786
  H      -5.278220     -4.422528     11.725832
  H      -1.772528     -7.357497      6.661408
  H      -1.200839     -6.208769      7.844242
  H      -0.346316     -6.021971      4.915897
  H       0.577088     -6.939389      6.105991
  H       1.313142     -4.996324      7.225019
  H       1.085572     -4.323379      5.611765
  H      -0.116610     -2.768899      6.960976
  H      -0.639148     -4.000619      8.099814
  H      -2.511940     -3.136952      6.692480
  H      -1.676599     -3.657051      5.234035
  N      -4.413947     -2.956651      5.057379
  N      -4.593439     -2.155780      5.863510
