150
Coordinates from ORCA-job /scratch/magstr/orcajob__5658539-JMrG/orca E -6464.481927178021
  N      -3.537646     -3.370520      2.187144
  C      -4.070455     -4.113051      1.073984
  C      -3.581458     -5.557639      1.170992
  N      -3.852185     -6.071169      2.513239
  C      -5.115326     -6.798249      2.575371
  C      -5.702052     -6.626536      3.983076
  N      -5.849049     -5.217388      4.258857
  Mo     -4.027274     -4.376693      3.893877
  N      -2.268489     -5.125330      4.599320
  C      -1.685136     -5.956788      3.569268
  C      -2.743857     -6.895244      2.985536
  H      -0.839625     -6.555604      3.923026
  H      -1.311008     -5.312643      2.758928
  H      -3.105408     -7.549530      3.780996
  H      -2.337600     -7.521260      2.176553
  H      -6.640107     -7.190003      4.037224
  H      -5.016354     -7.085162      4.714921
  H      -5.815258     -6.347699      1.867365
  H      -4.981400     -7.858973      2.312357
  H      -3.768999     -3.723332      0.095926
  H      -5.179046     -4.103253      1.074465
  H      -2.501696     -5.545849      1.010852
  H      -4.041601     -6.191451      0.400256
  C      -3.683590      4.359358      0.425741
  C      -3.962310      2.863243      0.507353
  C      -5.126089      2.549718      1.443453
  C      -5.390460      1.046898      1.548450
  N      -4.226099      0.282182      1.965205
  C      -3.887248      0.481818      3.356222
  C      -2.508464     -0.102268      3.637399
  C      -2.332995     -1.550378      3.169516
  C      -3.129632     -1.993991      1.926083
  C      -2.245991     -1.878399      0.648099
  C      -1.078471     -2.889668      0.617522
  C       0.174525     -2.093747      0.231261
  C      -0.377405     -0.848041     -0.457633
  C      -1.593104     -0.512722      0.401422
  C      -4.406126     -1.134341      1.730310
  C     -10.143268      0.912849      5.712054
  C     -10.046065      0.788534      4.195114
  C      -9.857300     -0.651294      3.710530
  C      -8.451407     -1.185751      3.985048
  N      -8.348818     -2.614841      3.757505
  C      -8.533153     -2.969267      2.359327
  C      -8.082185     -4.409608      2.117629
  C      -8.232035     -5.203599      3.407435
  C      -7.192766     -4.716317      4.455374
  C      -7.784286     -4.994703      5.879060
  C      -6.788621     -4.746122      7.025542
  C      -7.163966     -5.720707      8.157183
  C      -8.450699     -6.403104      7.688034
  C      -8.303088     -6.407657      6.169910
  C      -7.122315     -3.176980      4.284773
  C      -2.421957     -1.335335     11.038255
  C      -3.169711     -2.621463     11.374242
  C      -2.674169     -3.837404     10.587222
  C      -3.109939     -3.807429      9.121087
  N      -2.399114     -4.786681      8.314558
  C      -2.822705     -6.146078      8.578507
  C      -1.918285     -7.110521      7.825584
  C      -2.017565     -6.844165      6.331447
  C      -1.726916     -5.372993      5.931243
  C      -0.193688     -5.063414      5.965980
  C       0.169155     -3.852505      5.085836
  C       1.359857     -3.193545      5.773253
  C       1.014673     -3.337835      7.249848
  C       0.420106     -4.745623      7.350832
  C      -2.505537     -4.471105      6.898567
  H      -2.853213      4.556064     -0.248640
  H      -3.429679      4.755275      1.406993
  H      -4.558167      4.892920      0.058001
  H      -3.076844      2.339119      0.867949
  H      -4.192495      2.480455     -0.489520
  H      -4.920713      2.969369      2.429913
  H      -6.037676      3.024896      1.072217
  H      -6.247270      0.874625      2.229568
  H      -5.679856      0.681176      0.558802
  H      -4.658391      0.024830      4.014694
  H      -3.866349      1.551053      3.573170
  H      -2.302483     -0.037941      4.709132
  H      -1.784716      0.542178      3.136432
  H      -2.637000     -2.263871      3.942804
  H      -1.273209     -1.725245      2.984519
  H      -2.887419     -2.062081     -0.220320
  H      -1.274157     -3.665448     -0.124849
  H      -0.969206     -3.381418      1.584360
  H       0.728249     -1.800498      1.125042
  H       0.845271     -2.666284     -0.409389
  H       0.345769     -0.033626     -0.499169
  H      -0.686315     -1.088298     -1.477227
  H      -1.250553     -0.068935      1.330325
  H      -2.281394      0.180662     -0.076624
  H      -5.182546     -1.545633      2.411045
  H      -4.765147     -1.275385      0.706677
  H     -10.958533      0.299975      6.090330
  H      -9.222627      0.594902      6.194808
  H     -10.331672      1.946964      5.992398
  H     -10.965463      1.181600      3.755148
  H      -9.218616      1.402019      3.829511
  H     -10.051641     -0.685063      2.637134
  H     -10.578237     -1.304780      4.204943
  H      -7.721727     -0.624520      3.366880
  H      -8.207081     -1.007588      5.035175
  H      -9.597682     -2.871403      2.128322
  H      -7.974699     -2.281300      1.696213
  H      -8.672742     -4.853987      1.313887
  H      -7.032844     -4.425072      1.813973
  H      -8.131497     -6.268866      3.207180
  H      -9.232316     -5.029521      3.805707
  H      -8.632597     -4.308391      5.985278
  H      -5.777177     -4.946456      6.656585
  H      -6.832824     -3.712450      7.373481
  H      -7.300403     -5.208234      9.109574
  H      -6.378851     -6.466820      8.290861
  H      -9.320321     -5.807833      7.972944
  H      -8.567515     -7.403508      8.104159
  H      -9.238352     -6.628740      5.657920
  H      -7.562072     -7.155162      5.890087
  H      -6.952102     -2.717499      5.258358
  H      -6.245045     -2.970669      3.637280
  H      -2.571728     -1.049143     10.000307
  H      -2.774882     -0.520826     11.667295
  H      -1.355039     -1.463165     11.207630
  H      -4.238121     -2.484312     11.189176
  H      -3.044259     -2.826190     12.439981
  H      -1.584195     -3.878993     10.622557
  H      -3.060440     -4.738929     11.065523
  H      -2.872789     -2.822971      8.712075
  H      -4.204759     -3.946802      9.053656
  H      -3.873548     -6.302272      8.265869
  H      -2.753931     -6.334619      9.651146
  H      -0.891376     -6.986354      8.166332
  H      -2.225802     -8.138132      8.035977
  H      -3.046470     -7.051196      6.017048
  H      -1.355827     -7.525835      5.794015
  H       0.320642     -5.943940      5.567769
  H      -0.675564     -3.163877      5.051003
  H       0.396971     -4.146936      4.062750
  H       2.275681     -3.744410      5.548535
  H       1.497218     -2.156626      5.466251
  H       0.266041     -2.593509      7.525911
  H       1.879051     -3.208762      7.901201
  H       1.213609     -5.462839      7.569712
  H      -0.322522     -4.797294      8.140514
  H      -3.556478     -4.530665      6.558209
  H      -2.140554     -3.450515      6.766321
  N      -4.197768     -2.707546      5.206043
  N      -4.297786     -1.728366      5.975806
  H      -3.715815     -1.651400      6.810046
  H      -4.964228     -0.978351      5.791680
150
Coordinates from ORCA-job /scratch/magstr/orcajob__5658539-JMrG/orca E -6464.511339593347
  N      -3.484366     -3.326426      2.240116
  C      -4.004001     -4.055816      1.093683
  C      -3.515953     -5.497537      1.167496
  N      -3.814197     -6.041552      2.506567
  C      -5.096320     -6.766478      2.532001
  C      -5.700335     -6.615541      3.929430
  N      -5.834688     -5.198790      4.236445
  Mo     -4.003295     -4.359483      3.927430
  N      -2.272448     -5.146348      4.650653
  C      -1.659223     -5.966370      3.609961
  C      -2.706167     -6.887796      2.988825
  H      -0.824848     -6.580354      3.978342
  H      -1.250481     -5.315389      2.816341
  H      -3.086694     -7.560194      3.766148
  H      -2.289425     -7.500082      2.169511
  H      -6.648373     -7.170635      3.955854
  H      -5.035431     -7.107061      4.663077
  H      -5.781685     -6.293202      1.818503
  H      -4.961737     -7.824761      2.245437
  H      -3.676800     -3.644096      0.127080
  H      -5.113134     -4.044004      1.059331
  H      -2.429306     -5.485606      1.025376
  H      -3.963378     -6.123006      0.377903
  C      -3.914921      4.368230      0.061520
  C      -4.113850      2.863109      0.243439
  C      -5.229429      2.538837      1.238869
  C      -5.429508      1.032970      1.445104
  N      -4.225545      0.329670      1.874392
  C      -3.846409      0.629114      3.242166
  C      -2.443994      0.094562      3.517883
  C      -2.250932     -1.382887      3.147751
  C      -3.073120     -1.933574      1.951690
  C      -2.201454     -1.892638      0.656497
  C      -1.036605     -2.919388      0.669406
  C       0.224869     -2.157140      0.223939
  C      -0.324139     -0.941753     -0.530309
  C      -1.533265     -0.545228      0.321576
  C      -4.370822     -1.107673      1.726547
  C     -10.136473      0.966811      5.843600
  C     -10.029378      0.870230      4.320135
  C      -9.842527     -0.561967      3.801430
  C      -8.439987     -1.116986      4.069040
  N      -8.337203     -2.546185      3.806762
  C      -8.522482     -2.867370      2.392123
  C      -8.068060     -4.305272      2.110590
  C      -8.213235     -5.138607      3.380765
  C      -7.180821     -4.677692      4.449719
  C      -7.771292     -4.986786      5.868924
  C      -6.782836     -4.753753      7.034046
  C      -7.167517     -5.756923      8.148099
  C      -8.451926     -6.439089      7.650611
  C      -8.294865     -6.409708      6.128778
  C      -7.104254     -3.124738      4.318179
  C      -2.506140     -1.460992     11.150739
  C      -3.229730     -2.765733     11.492034
  C      -2.710971     -3.972498     10.700218
  C      -3.142327     -3.939137      9.231697
  N      -2.418502     -4.896051      8.402837
  C      -2.812265     -6.275252      8.640662
  C      -1.893970     -7.206765      7.858064
  C      -2.003664     -6.904039      6.366159
  C      -1.734207     -5.417813      5.995545
  C      -0.197309     -5.078660      5.998940
  C       0.101836     -3.815892      5.155667
  C       1.315387     -3.157236      5.813831
  C       1.053521     -3.379849      7.303656
  C       0.494019     -4.810359      7.369469
  C      -2.532731     -4.547046      6.988982
  H      -3.114653      4.571949     -0.659236
  H      -3.646304      4.841102      1.013887
  H      -4.834324      4.841174     -0.305143
  H      -3.184188      2.403054      0.599444
  H      -4.353344      2.402774     -0.726109
  H      -5.011973      3.028394      2.198341
  H      -6.180623      2.957164      0.879302
  H      -6.264227      0.868750      2.165101
  H      -5.738186      0.591644      0.486306
  H      -4.587976      0.196967      3.953897
  H      -3.848039      1.715911      3.391956
  H      -2.206047      0.236675      4.581345
  H      -1.745508      0.723187      2.950069
  H      -2.512846     -2.027752      3.989444
  H      -1.184754     -1.554916      2.948327
  H      -2.858242     -2.122283     -0.195971
  H      -1.249838     -3.739615     -0.028239
  H      -0.920831     -3.363958      1.664427
  H       0.792068     -1.817786      1.101764
  H       0.893430     -2.774273     -0.388531
  H       0.410094     -0.132583     -0.629102
  H      -0.647585     -1.237277     -1.538689
  H      -1.174134     -0.049408      1.228076
  H      -2.221185      0.137344     -0.186336
  H      -5.130328     -1.501928      2.438767
  H      -4.742245     -1.317543      0.712817
  H     -10.964589      0.348058      6.209199
  H      -9.216982      0.630679      6.334138
  H     -10.321000      2.002778      6.150044
  H     -10.947584      1.281639      3.878864
  H      -9.195112      1.494517      3.967332
  H     -10.034751     -0.571083      2.720429
  H     -10.576728     -1.227931      4.276410
  H      -7.701964     -0.539231      3.465644
  H      -8.191775     -0.963443      5.128205
  H      -9.590836     -2.761301      2.156388
  H      -7.961982     -2.157262      1.745300
  H      -8.659158     -4.729970      1.289479
  H      -7.015032     -4.312262      1.799418
  H      -8.108316     -6.205261      3.155231
  H      -9.219971     -4.987227      3.787328
  H      -8.628334     -4.302837      5.980877
  H      -5.763431     -4.938783      6.671050
  H      -6.828916     -3.720592      7.399245
  H      -7.313297     -5.264553      9.116999
  H      -6.375876     -6.506653      8.276925
  H      -9.331918     -5.848915      7.941763
  H      -8.574829     -7.453518      8.049858
  H      -9.231933     -6.624458      5.602040
  H      -7.548038     -7.157677      5.834461
  H      -6.917187     -2.686373      5.303893
  H      -6.233012     -2.891898      3.672233
  H      -2.667847     -1.173333     10.105594
  H      -2.867781     -0.643109     11.784384
  H      -1.426232     -1.569140     11.308745
  H      -4.308229     -2.648459     11.310262
  H      -3.102333     -2.968789     12.564160
  H      -1.613052     -3.994670     10.737388
  H      -3.079547     -4.891274     11.174807
  H      -2.919825     -2.940993      8.830262
  H      -4.241582     -4.086864      9.159674
  H      -3.867906     -6.446928      8.329577
  H      -2.737176     -6.487820      9.714002
  H      -0.861394     -7.075790      8.202549
  H      -2.183462     -8.250077      8.044934
  H      -3.034565     -7.121227      6.047332
  H      -1.332909     -7.565785      5.801864
  H       0.314481     -5.931398      5.528986
  H      -0.762673     -3.142146      5.195769
  H       0.275597     -4.054703      4.100037
  H       2.236841     -3.677500      5.515064
  H       1.417558     -2.098023      5.545282
  H       0.297692     -2.663652      7.658558
  H       1.951059     -3.254137      7.921629
  H       1.318822     -5.522196      7.507888
  H      -0.198539     -4.923141      8.204598
  H      -3.587567     -4.610749      6.656327
  H      -2.199857     -3.507002      6.875194
  N      -4.213024     -2.779196      5.233194
  N      -4.339911     -1.812260      6.036218
  H      -3.775332     -1.749538      6.897133
  H      -5.010723     -1.051221      5.861939
150
Coordinates from ORCA-job /scratch/magstr/orcajob__5658539-JMrG/orca E -6464.527609072607
  N      -3.459928     -3.358008      2.217089
  C      -3.967059     -4.097093      1.043116
  C      -3.489363     -5.541609      1.127792
  N      -3.813814     -6.084275      2.481241
  C      -5.121312     -6.799007      2.497175
  C      -5.731656     -6.632405      3.889247
  N      -5.840869     -5.199470      4.202196
  Mo     -3.996534     -4.368305      3.918147
  N      -2.290741     -5.202099      4.649961
  C      -1.662532     -6.055497      3.616657
  C      -2.713796     -6.960284      2.984949
  H      -0.848428     -6.685214      4.011083
  H      -1.212151     -5.426791      2.824142
  H      -3.120769     -7.625562      3.759423
  H      -2.302516     -7.581713      2.166427
  H      -6.692668     -7.169810      3.907898
  H      -5.088182     -7.145207      4.630329
  H      -5.791100     -6.314872      1.771967
  H      -4.993125     -7.860329      2.210561
  H      -3.615314     -3.688865      0.082448
  H      -5.075020     -4.077173      0.975468
  H      -2.397615     -5.544183      1.003129
  H      -3.930738     -6.175425      0.338274
  C      -3.990294      4.396410      0.087909
  C      -4.151083      2.882342      0.254929
  C      -5.261448      2.510189      1.242172
  C      -5.435180      0.998624      1.434572
  N      -4.221753      0.308032      1.868422
  C      -3.858627      0.601898      3.247225
  C      -2.454624      0.078292      3.537681
  C      -2.247519     -1.397197      3.160349
  C      -3.042139     -1.945855      1.939716
  C      -2.131781     -1.876850      0.665504
  C      -0.945632     -2.888330      0.693581
  C       0.317623     -2.099810      0.283419
  C      -0.232715     -0.881126     -0.471123
  C      -1.470898     -0.512693      0.357598
  C      -4.348180     -1.133219      1.708094
  C     -10.127162      0.974482      5.927594
  C     -10.053958      0.894122      4.398268
  C      -9.887249     -0.533763      3.857359
  C      -8.484924     -1.101231      4.100030
  N      -8.376406     -2.529761      3.820867
  C      -8.568856     -2.836977      2.397186
  C      -8.098153     -4.269665      2.094860
  C      -8.223148     -5.119596      3.358178
  C      -7.193201     -4.661198      4.431224
  C      -7.770315     -4.980487      5.852363
  C      -6.780597     -4.744715      7.022249
  C      -7.162466     -5.758530      8.135534
  C      -8.445761     -6.449293      7.631594
  C      -8.291562     -6.409353      6.106352
  C      -7.127407     -3.099975      4.313289
  C      -2.520011     -1.362395     11.059189
  C      -3.228070     -2.664841     11.453086
  C      -2.692518     -3.897362     10.709328
  C      -3.117339     -3.914793      9.238939
  N      -2.400253     -4.892013      8.423842
  C      -2.794176     -6.269263      8.693916
  C      -1.892825     -7.218547      7.912025
  C      -2.021225     -6.937725      6.413249
  C      -1.748119     -5.458849      6.013803
  C      -0.208143     -5.121671      5.993684
  C       0.082095     -3.861322      5.134009
  C       1.308580     -3.196251      5.767807
  C       1.072003     -3.409452      7.267320
  C       0.513104     -4.843741      7.354769
  C      -2.536573     -4.565847      7.002425
  H      -3.191107      4.635872     -0.631752
  H      -3.735516      4.871283      1.050022
  H      -4.924783      4.855164     -0.276577
  H      -3.205551      2.439959      0.606800
  H      -4.370309      2.420021     -0.724525
  H      -5.060094      2.996485      2.213210
  H      -6.225840      2.916458      0.889251
  H      -6.275335      0.810709      2.148097
  H      -5.732979      0.555723      0.468413
  H      -4.604367      0.153188      3.949288
  H      -3.877236      1.690906      3.408550
  H      -2.231701      0.211428      4.609874
  H      -1.749222      0.721257      2.985816
  H      -2.526667     -2.033461      4.006100
  H      -1.171510     -1.574353      2.991085
  H      -2.762820     -2.102937     -0.209862
  H      -1.131208     -3.707866     -0.019361
  H      -0.845956     -3.348582      1.687615
  H       0.859338     -1.758239      1.182193
  H       1.019034     -2.701087     -0.316160
  H       0.493448     -0.055819     -0.547717
  H      -0.529189     -1.170401     -1.495210
  H      -1.138354     -0.020255      1.283569
  H      -2.157650      0.176249     -0.153792
  H      -5.109187     -1.542014      2.412541
  H      -4.711402     -1.341068      0.686877
  H     -10.956466      0.355909      6.308822
  H      -9.196374      0.622028      6.399811
  H     -10.295673      2.011890      6.257548
  H     -10.979390      1.321976      3.977247
  H      -9.222181      1.522063      4.030530
  H     -10.099426     -0.530579      2.775297
  H     -10.624562     -1.203448      4.335327
  H      -7.751166     -0.513106      3.495081
  H      -8.216036     -0.958750      5.160058
  H      -9.641784     -2.735415      2.163175
  H      -8.017699     -2.109339      1.755435
  H      -8.690117     -4.692597      1.268464
  H      -7.044724     -4.262493      1.770803
  H      -8.108719     -6.188571      3.126560
  H      -9.233148     -4.991935      3.776348
  H      -8.635326     -4.300060      5.967394
  H      -5.757198     -4.919063      6.660065
  H      -6.825868     -3.708025      7.388272
  H      -7.309964     -5.272822      9.112528
  H      -6.362810     -6.506615      8.264028
  H      -9.333085     -5.862213      7.926265
  H      -8.569914     -7.469187      8.030161
  H      -9.232050     -6.627959      5.576920
  H      -7.540685     -7.158350      5.803400
  H      -6.922211     -2.666442      5.301114
  H      -6.273272     -2.837069      3.658537
  H      -2.682642     -1.116257      9.996401
  H      -2.891373     -0.515751     11.657991
  H      -1.432592     -1.447813     11.221437
  H      -4.312539     -2.567616     11.264743
  H      -3.107619     -2.823110     12.537817
  H      -1.589199     -3.908944     10.751538
  H      -3.051105     -4.808963     11.215420
  H      -2.895707     -2.924636      8.805998
  H      -4.222095     -4.055181      9.168838
  H      -3.859146     -6.443912      8.399680
  H      -2.709238     -6.463390      9.774001
  H      -0.850482     -7.089874      8.244125
  H      -2.184694     -8.261347      8.119937
  H      -3.059695     -7.156812      6.107522
  H      -1.360857     -7.613121      5.843822
  H       0.293047     -5.982819      5.519924
  H      -0.783173     -3.181415      5.183933
  H       0.230406     -4.104712      4.071064
  H       2.230368     -3.720193      5.457107
  H       1.409377     -2.135114      5.485866
  H       0.316571     -2.688737      7.630801
  H       1.979362     -3.271757      7.876723
  H       1.343547     -5.557856      7.482333
  H      -0.163222     -4.956169      8.209906
  H      -3.599693     -4.628643      6.692357
  H      -2.219663     -3.519977      6.860748
  N      -4.214095     -2.841399      5.131448
  N      -4.355255     -1.850566      5.927959
  H      -3.808564     -1.771871      6.806507
  H      -5.024970     -1.085575      5.736706
150
Coordinates from ORCA-job /scratch/magstr/orcajob__5658539-JMrG/orca E -6464.537792543440
  N      -3.444990     -3.368801      2.219904
  C      -3.947309     -4.097096      1.034984
  C      -3.464545     -5.535892      1.105233
  N      -3.804953     -6.095978      2.449581
  C      -5.121632     -6.799605      2.445397
  C      -5.733867     -6.647143      3.830931
  N      -5.826500     -5.216669      4.168247
  Mo     -3.984579     -4.376951      3.915715
  N      -2.309407     -5.248463      4.638815
  C      -1.671128     -6.102957      3.609073
  C      -2.717099     -6.989189      2.957936
  H      -0.871602     -6.742567      4.016614
  H      -1.194385     -5.473556      2.832511
  H      -3.146253     -7.658955      3.717176
  H      -2.307290     -7.602888      2.133149
  H      -6.702855     -7.169597      3.836692
  H      -5.107827     -7.183831      4.570085
  H      -5.776006     -6.296064      1.718546
  H      -4.994310     -7.855851      2.141756
  H      -3.587521     -3.672845      0.083756
  H      -5.054438     -4.076649      0.962058
  H      -2.370272     -5.541945      0.996778
  H      -3.896358     -6.167934      0.308972
  C      -4.044910      4.399008      0.091463
  C      -4.183479      2.883832      0.257512
  C      -5.275808      2.491124      1.255022
  C      -5.436837      0.980220      1.444639
  N      -4.215704      0.297424      1.870910
  C      -3.851345      0.597103      3.250154
  C      -2.449865      0.073269      3.547793
  C      -2.244970     -1.406083      3.179295
  C      -3.029966     -1.949702      1.953232
  C      -2.119473     -1.888655      0.680883
  C      -0.937397     -2.907657      0.711754
  C       0.327610     -2.128630      0.283893
  C      -0.221167     -0.913422     -0.478247
  C      -1.452045     -0.529966      0.354709
  C      -4.338778     -1.146616      1.720461
  C     -10.067244      0.967408      6.038945
  C      -9.986064      0.910215      4.509408
  C      -9.835715     -0.509189      3.943202
  C      -8.444400     -1.100981      4.182823
  N      -8.347223     -2.522988      3.870498
  C      -8.541943     -2.789908      2.437349
  C      -8.076742     -4.216404      2.097353
  C      -8.201013     -5.099372      3.336715
  C      -7.175080     -4.667696      4.422195
  C      -7.746861     -5.006994      5.836966
  C      -6.768763     -4.769906      7.016725
  C      -7.155495     -5.793033      8.121679
  C      -8.428604     -6.492476      7.601374
  C      -8.262538     -6.440926      6.077601
  C      -7.091614     -3.107059      4.334983
  C      -2.618477     -1.260481     10.971338
  C      -3.303826     -2.570904     11.378814
  C      -2.738545     -3.808336     10.665110
  C      -3.142932     -3.862750      9.190767
  N      -2.412810     -4.849543      8.399396
  C      -2.791896     -6.224424      8.707893
  C      -1.894813     -7.189424      7.941662
  C      -2.031571     -6.941532      6.437819
  C      -1.764529     -5.473183      6.011990
  C      -0.227680     -5.127743      5.992172
  C       0.067140     -3.859927      5.143567
  C       1.294609     -3.203000      5.784561
  C       1.054526     -3.428291      7.282332
  C       0.497501     -4.864305      7.356704
  C      -2.563112     -4.560239      6.969886
  H      -3.258650      4.655964     -0.637572
  H      -3.784477      4.878239      1.051337
  H      -4.989774      4.850036     -0.259281
  H      -3.225870      2.451116      0.592815
  H      -4.404200      2.417392     -0.721191
  H      -5.070199      2.976971      2.227252
  H      -6.250079      2.892516      0.920290
  H      -6.273110      0.782705      2.160400
  H      -5.737502      0.533544      0.480121
  H      -4.597990      0.149004      3.952582
  H      -3.874510      1.687007      3.408512
  H      -2.232869      0.207828      4.621489
  H      -1.738789      0.715826      3.001279
  H      -2.536689     -2.026850      4.033518
  H      -1.168080     -1.597265      3.026645
  H      -2.753187     -2.118435     -0.192540
  H      -1.133424     -3.734980      0.009282
  H      -0.834420     -3.362458      1.708995
  H       0.875849     -1.777405      1.175971
  H       1.027869     -2.738653     -0.309267
  H       0.508421     -0.092046     -0.571734
  H      -0.526737     -1.210402     -1.498699
  H      -1.109934     -0.031390      1.275351
  H      -2.137596      0.164700     -0.152467
  H      -5.095276     -1.551603      2.431870
  H      -4.706524     -1.362649      0.701854
  H     -10.909437      0.356673      6.407740
  H      -9.146926      0.591125      6.515391
  H     -10.220258      2.001195      6.390219
  H     -10.900856      1.362289      4.088240
  H      -9.144875      1.535218      4.154858
  H     -10.044778     -0.485839      2.859828
  H     -10.587829     -1.177476      4.402846
  H      -7.698781     -0.506152      3.597456
  H      -8.176313     -0.986422      5.247234
  H      -9.613197     -2.671890      2.201583
  H      -7.984835     -2.046532      1.818170
  H      -8.668891     -4.614657      1.258077
  H      -7.023291     -4.205497      1.769224
  H      -8.085342     -6.163075      3.081651
  H      -9.213433     -4.991721      3.758368
  H      -8.619921     -4.335222      5.953073
  H      -5.739440     -4.932061      6.664523
  H      -6.818870     -3.733209      7.383963
  H      -7.312949     -5.316589      9.102401
  H      -6.351341     -6.536209      8.254774
  H      -9.324277     -5.913421      7.891131
  H      -8.553320     -7.514710      7.995552
  H      -9.196351     -6.664595      5.537082
  H      -7.504934     -7.184840      5.775016
  H      -6.861511     -2.694253      5.326708
  H      -6.248212     -2.827989      3.673241
  H      -2.771187     -1.031836      9.902590
  H      -3.011171     -0.407853     11.549207
  H      -1.530085     -1.318214     11.146320
  H      -4.389291     -2.498422     11.178950
  H      -3.199315     -2.706723     12.468884
  H      -1.634526     -3.802355     10.723036
  H      -3.082801     -4.718805     11.185210
  H      -2.929105     -2.879564      8.736013
  H      -4.247740     -4.009644      9.109917
  H      -3.859138     -6.414224      8.429079
  H      -2.700187     -6.388232      9.793114
  H      -0.850205     -7.055379      8.267857
  H      -2.183412     -8.228701      8.173331
  H      -3.071124     -7.171139      6.139829
  H      -1.372941     -7.625431      5.875125
  H       0.272525     -5.986257      5.512311
  H      -0.795251     -3.175033      5.198966
  H       0.208591     -4.092144      4.077216
  H       2.217702     -3.726199      5.472348
  H       1.402999     -2.140468      5.509148
  H       0.295165     -2.711670      7.648670
  H       1.956727     -3.289191      7.900244
  H       1.329845     -5.579274      7.473771
  H      -0.175365     -4.990042      8.214303
  H      -3.629422     -4.638034      6.667511
  H      -2.268218     -3.512019      6.796023
  N      -4.218716     -2.940535      5.051554
  N      -4.381698     -1.946578      5.855174
  H      -3.859137     -1.868504      6.743400
  H      -5.045698     -1.184405      5.655824
150
Coordinates from ORCA-job /scratch/magstr/orcajob__5658539-JMrG/orca E -6464.541832862515
  N      -3.407641     -3.377636      2.242993
  C      -3.909903     -4.086542      1.054642
  C      -3.438245     -5.526575      1.110332
  N      -3.810787     -6.101326      2.431674
  C      -5.134645     -6.779379      2.391561
  C      -5.770009     -6.638658      3.764562
  N      -5.842317     -5.215770      4.119509
  Mo     -3.987381     -4.382564      3.925682
  N      -2.355448     -5.311823      4.651652
  C      -1.706198     -6.158002      3.631351
  C      -2.748805     -7.014379      2.942102
  H      -0.930577     -6.815931      4.054602
  H      -1.196034     -5.522984      2.882151
  H      -3.205848     -7.692440      3.676011
  H      -2.332028     -7.616308      2.113201
  H      -6.749893     -7.137979      3.745428
  H      -5.172703     -7.199706      4.508972
  H      -5.761869     -6.253882      1.657564
  H      -5.016779     -7.831820      2.073701
  H      -3.540425     -3.652726      0.112961
  H      -5.016617     -4.055959      0.982239
  H      -2.342839     -5.542609      1.026623
  H      -3.857896     -6.144744      0.297221
  C      -4.091408      4.369126      0.053872
  C      -4.209537      2.856737      0.236860
  C      -5.277460      2.462900      1.257148
  C      -5.423288      0.954002      1.457747
  N      -4.192900      0.286185      1.879017
  C      -3.824010      0.607931      3.251481
  C      -2.428906      0.077729      3.562666
  C      -2.237110     -1.411324      3.226803
  C      -3.002092     -1.954099      1.994642
  C      -2.079928     -1.865405      0.736894
  C      -0.888810     -2.871058      0.762526
  C       0.367611     -2.074442      0.348596
  C      -0.190655     -0.854754     -0.396232
  C      -1.425361     -0.496260      0.438647
  C      -4.312692     -1.160433      1.754923
  C     -10.055804      0.996388      6.016923
  C     -10.012778      0.905958      4.489715
  C      -9.876246     -0.523806      3.950376
  C      -8.484477     -1.114762      4.178143
  N      -8.392359     -2.536350      3.868058
  C      -8.615697     -2.800437      2.440488
  C      -8.142491     -4.218877      2.086956
  C      -8.225196     -5.107762      3.323052
  C      -7.187173     -4.663507      4.392014
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  C      -6.773892     -4.696294      6.983623
  C      -7.126728     -5.702138      8.112189
  C      -8.368551     -6.462861      7.607165
  C      -8.198739     -6.442845      6.084585
  C      -7.115514     -3.107617      4.287430
  C      -2.621741     -1.240648     10.939507
  C      -3.256646     -2.562122     11.382373
  C      -2.682908     -3.790984     10.664669
  C      -3.109594     -3.857910      9.198673
  N      -2.386389     -4.846076      8.405195
  C      -2.746012     -6.218578      8.746267
  C      -1.874585     -7.195511      7.966174
  C      -2.045378     -6.962200      6.465014
  C      -1.794455     -5.499796      6.021006
  C      -0.262056     -5.151860      5.969114
  C       0.018846     -3.878687      5.128936
  C       1.267808     -3.241069      5.744086
  C       1.062473     -3.479145      7.243113
  C       0.502902     -4.911558      7.314827
  C      -2.581124     -4.582582      6.977212
  H      -3.323208      4.628769     -0.690283
  H      -3.819275      4.861071      1.001867
  H      -5.045299      4.807005     -0.282900
  H      -3.241749      2.436855      0.554570
  H      -4.442832      2.378597     -0.731578
  H      -5.059497      2.956739      2.220886
  H      -6.259982      2.854838      0.940051
  H      -6.252602      0.752746      2.178988
  H      -5.726229      0.497084      0.500039
  H      -4.574919      0.179332      3.960470
  H      -3.839744      1.699156      3.389281
  H      -2.216043      0.231851      4.632926
  H      -1.710284      0.702023      3.007841
  H      -2.554539     -2.010390      4.085129
  H      -1.162442     -1.621649      3.100243
  H      -2.701211     -2.085846     -0.146275
  H      -1.073825     -3.692938      0.053073
  H      -0.785868     -3.335373      1.753733
  H       0.908708     -1.728915      1.245554
  H       1.075887     -2.667980     -0.248678
  H       0.529509     -0.026182     -0.478264
  H      -0.491333     -1.139122     -1.420089
  H      -1.090836     -0.012725      1.368614
  H      -2.114675      0.201912     -0.054977
  H      -5.064764     -1.552100      2.477208
  H      -4.685221     -1.394610      0.743721
  H     -10.889374      0.398895      6.419699
  H      -9.128364      0.626264      6.479641
  H     -10.195350      2.035814      6.350838
  H     -10.934580      1.351697      4.080867
  H      -9.181643      1.521844      4.101635
  H     -10.104481     -0.522931      2.872263
  H     -10.622508     -1.178681      4.434344
  H      -7.744914     -0.522442      3.583002
  H      -8.204312     -0.996827      5.237843
  H      -9.690751     -2.690019      2.226250
  H      -8.078732     -2.050169      1.814072
  H      -8.746495     -4.620827      1.259498
  H      -7.098268     -4.194460      1.735160
  H      -8.096123     -6.166224      3.061124
  H      -9.231601     -5.024574      3.762362
  H      -8.636513     -4.359388      5.916568
  H      -5.738716     -4.830445      6.638548
  H      -6.859469     -3.653431      7.322102
  H      -7.303517     -5.208413      9.079219
  H      -6.296259     -6.409565      8.266673
  H      -9.286420     -5.913693      7.879480
  H      -8.455359     -7.476850      8.026846
  H      -9.117333     -6.716859      5.544654
  H      -7.411994     -7.162108      5.803517
  H      -6.847364     -2.683589      5.263104
  H      -6.304395     -2.827630      3.587872
  H      -2.811339     -1.028996      9.875383
  H      -3.018876     -0.392304     11.517029
  H      -1.529223     -1.265007     11.081505
  H      -4.348497     -2.521342     11.219735
  H      -3.114028     -2.682305     12.468555
  H      -1.579822     -3.767037     10.706143
  H      -3.001570     -4.703907     11.193252
  H      -2.912546     -2.877880      8.732362
  H      -4.213719     -4.012910      9.137054
  H      -3.820964     -6.416138      8.510776
  H      -2.616724     -6.362563      9.828921
  H      -0.823437     -7.069747      8.266839
  H      -2.164767     -8.229150      8.214035
  H      -3.089000     -7.199631      6.192411
  H      -1.397945     -7.647297      5.894000
  H       0.222321     -6.005155      5.467008
  H      -0.833386     -3.186210      5.215111
  H       0.127150     -4.100130      4.057953
  H       2.176466     -3.769011      5.404490
  H       1.383043     -2.179413      5.476448
  H       0.314963     -2.764725      7.632518
  H       1.976796     -3.348354      7.841739
  H       1.334407     -5.630344      7.396510
  H      -0.143358     -5.044148      8.188435
  H      -3.654069     -4.679080      6.706908
  H      -2.305684     -3.535033      6.778986
  N      -4.242217     -2.972254      5.028909
  N      -4.423755     -1.976584      5.832973
  H      -3.942319     -1.914509      6.738514
  H      -5.061234     -1.207601      5.605597
150
Coordinates from ORCA-job /scratch/magstr/orcajob__5658539-JMrG/orca E -6464.544281330571
  N      -3.358980     -3.398475      2.237458
  C      -3.855224     -4.099873      1.050984
  C      -3.388739     -5.540426      1.105973
  N      -3.796585     -6.120278      2.406791
  C      -5.125358     -6.771857      2.332354
  C      -5.783270     -6.638473      3.693760
  N      -5.841642     -5.221500      4.059416
  Mo     -3.976969     -4.388280      3.916613
  N      -2.388227     -5.367234      4.654619
  C      -1.726528     -6.218900      3.656039
  C      -2.765582     -7.048704      2.932077
  H      -0.980741     -6.894445      4.101888
  H      -1.179128     -5.589714      2.928660
  H      -3.252417     -7.725685      3.646768
  H      -2.337580     -7.650708      2.109698
  H      -6.769447     -7.120710      3.657914
  H      -5.206985     -7.217305      4.441669
  H      -5.727898     -6.228609      1.591371
  H      -5.018677     -7.822000      2.003658
  H      -3.476981     -3.663101      0.114677
  H      -4.962355     -4.066888      0.976979
  H      -2.292444     -5.560312      1.049261
  H      -3.789002     -6.150478      0.276960
  C      -4.204850      4.329015      0.024069
  C      -4.278877      2.815915      0.208319
  C      -5.328895      2.394447      1.234254
  C      -5.434755      0.882578      1.428501
  N      -4.190055      0.246026      1.855132
  C      -3.841869      0.578818      3.229486
  C      -2.448736      0.062038      3.568624
  C      -2.235991     -1.427705      3.243520
  C      -2.966607     -1.975637      1.997097
  C      -2.031383     -1.891844      0.747735
  C      -0.852506     -2.908330      0.784176
  C       0.407666     -2.135205      0.345516
  C      -0.143126     -0.920346     -0.409542
  C      -1.361033     -0.535529      0.435097
  C      -4.284604     -1.202511      1.740458
  C      -9.972121      1.002218      6.210827
  C      -9.898920      0.959597      4.684514
  C      -9.785273     -0.453499      4.100089
  C      -8.413678     -1.087818      4.328232
  N      -8.352126     -2.493157      3.945402
  C      -8.580683     -2.676799      2.507681
  C      -8.139013     -4.083447      2.082257
  C      -8.230861     -5.033775      3.269664
  C      -7.177977     -4.660156      4.354895
  C      -7.727367     -5.054434      5.755414
  C      -6.780003     -4.765800      6.940808
  C      -7.117000     -5.810233      8.034871
  C      -8.331444     -6.588879      7.496125
  C      -8.147671     -6.517819      5.977963
  C      -7.080532     -3.106832      4.319327
  C      -2.710494     -1.150528     10.884764
  C      -3.320946     -2.479169     11.333649
  C      -2.729961     -3.702955     10.623641
  C      -3.144172     -3.787480      9.155228
  N      -2.410714     -4.786038      8.385525
  C      -2.755017     -6.151300      8.769045
  C      -1.888005     -7.148170      8.009907
  C      -2.054750     -6.949642      6.504807
  C      -1.821308     -5.496148      6.025043
  C      -0.295948     -5.127496      5.971804
  C      -0.022843     -3.853951      5.134910
  C       1.226221     -3.216983      5.747713
  C       1.020564     -3.453608      7.244785
  C       0.471950     -4.887584      7.314628
  C      -2.621251     -4.569481      6.953324
  H      -3.449026      4.609836     -0.722528
  H      -3.942508      4.829248      0.968467
  H      -5.170511      4.739370     -0.307946
  H      -3.298542      2.423259      0.517674
  H      -4.505046      2.331772     -0.757162
  H      -5.119858      2.890753      2.196760
  H      -6.321519      2.761931      0.923810
  H      -6.263044      0.654848      2.142383
  H      -5.718690      0.421180      0.468274
  H      -4.600884      0.149544      3.929362
  H      -3.868777      1.669352      3.359695
  H      -2.262965      0.221383      4.641838
  H      -1.724521      0.691783      3.032231
  H      -2.570823     -2.023792      4.095983
  H      -1.158755     -1.629319      3.143383
  H      -2.646964     -2.112919     -0.138365
  H      -1.052961     -3.741975      0.094942
  H      -0.746926     -3.353425      1.782510
  H       0.961776     -1.782936      1.230293
  H       1.101080     -2.745607     -0.249537
  H       0.585544     -0.103645     -0.513308
  H      -0.460292     -1.214693     -1.424053
  H      -1.007304     -0.052399      1.354541
  H      -2.044190      0.168970     -0.054021
  H      -5.037116     -1.596465      2.460704
  H      -4.646062     -1.449153      0.729734
  H     -10.828275      0.416002      6.576316
  H      -9.067814      0.592941      6.681221
  H     -10.091465      2.032023      6.575400
  H     -10.798956      1.442015      4.272215
  H      -9.045983      1.566073      4.334635
  H      -9.994335     -0.410928      3.020509
  H     -10.555558     -1.104607      4.546569
  H      -7.647839     -0.485762      3.777849
  H      -8.153882     -1.030045      5.396865
  H      -9.651104     -2.530031      2.298582
  H      -8.025215     -1.908201      1.922409
  H      -8.752842     -4.430495      1.238707
  H      -7.096557     -4.061590      1.727199
  H      -8.123580     -6.075255      2.947942
  H      -9.233917     -4.958252      3.715863
  H      -8.641208     -4.443927      5.877440
  H      -5.739442     -4.867585      6.601495
  H      -6.891049     -3.736185      7.307617
  H      -7.314097     -5.350608      9.013230
  H      -6.269028     -6.497860      8.176510
  H      -9.266338     -6.076275      7.775757
  H      -8.391906     -7.615704      7.883836
  H      -9.048884     -6.801428      5.416919
  H      -7.337354     -7.202930      5.683646
  H      -6.790754     -2.731407      5.306890
  H      -6.276462     -2.811027      3.617523
  H      -2.904044     -0.945667      9.822624
  H      -3.120435     -0.308045     11.458733
  H      -1.619228     -1.154793     11.025088
  H      -4.412699     -2.458391     11.176228
  H      -3.173508     -2.591218     12.418880
  H      -1.629050     -3.667282     10.675046
  H      -3.041430     -4.614454     11.155681
  H      -2.948832     -2.814593      8.676295
  H      -4.246129     -3.949756      9.087344
  H      -3.831465     -6.361154      8.556067
  H      -2.611029     -6.261166      9.852414
  H      -0.838364     -7.026005      8.310607
  H      -2.185442     -8.172782      8.280566
  H      -3.093494     -7.206976      6.234880
  H      -1.398068     -7.639610      5.954002
  H       0.195326     -5.974557      5.469016
  H      -0.873937     -3.162310      5.223857
  H       0.083190     -4.074717      4.064970
  H       2.132850     -3.745646      5.408784
  H       1.345641     -2.157872      5.479367
  H       0.267705     -2.745330      7.630576
  H       1.931440     -3.316115      7.844499
  H       1.307713     -5.600114      7.389683
  H      -0.168203     -5.022911      8.189535
  H      -3.693914     -4.697737      6.694528
  H      -2.367411     -3.524421      6.723893
  N      -4.264987     -2.965418      4.997962
  N      -4.467275     -1.962915      5.793312
  H      -4.033518     -1.915030      6.718337
  H      -5.066015     -1.182861      5.522840
150
Coordinates from ORCA-job /scratch/magstr/orcajob__5658539-JMrG/orca E -6464.545553157137
  N      -3.352937     -3.368658      2.283118
  C      -3.877750     -4.044390      1.098368
  C      -3.413116     -5.486199      1.116313
  N      -3.818759     -6.095926      2.398908
  C      -5.151398     -6.725531      2.316729
  C      -5.798604     -6.621876      3.684427
  N      -5.843429     -5.217049      4.079976
  Mo     -3.970894     -4.374632      3.959986
  N      -2.409943     -5.419937      4.654287
  C      -1.752289     -6.253796      3.644302
  C      -2.802262     -7.046232      2.897232
  H      -1.024408     -6.953831      4.079751
  H      -1.188312     -5.616498      2.935732
  H      -3.297241     -7.735524      3.594555
  H      -2.380261     -7.634291      2.061916
  H      -6.790992     -7.089647      3.646119
  H      -5.223029     -7.227581      4.412345
  H      -5.752954     -6.157975      1.593094
  H      -5.060951     -7.768216      1.959311
  H      -3.521116     -3.589422      0.162332
  H      -4.987160     -4.012336      1.054521
  H      -2.317161     -5.504481      1.055299
  H      -3.814308     -6.073361      0.270711
  C      -4.181609      4.351622      0.017656
  C      -4.265618      2.841760      0.218563
  C      -5.294051      2.441315      1.274028
  C      -5.407102      0.932380      1.482717
  N      -4.160385      0.290982      1.897094
  C      -3.789091      0.640151      3.261429
  C      -2.408288      0.092840      3.601751
  C      -2.231032     -1.406844      3.300531
  C      -2.963632     -1.943730      2.054739
  C      -2.032446     -1.850426      0.802009
  C      -0.869150     -2.884095      0.813000
  C       0.392709     -2.129909      0.348900
  C      -0.154322     -0.897842     -0.379048
  C      -1.343197     -0.502372      0.499825
  C      -4.275968     -1.159187      1.809584
  C     -10.016684      1.057399      5.984298
  C      -9.999411      0.918216      4.462996
  C      -9.883176     -0.527168      3.966323
  C      -8.505721     -1.136555      4.218264
  N      -8.427175     -2.554034      3.888645
  C      -8.658216     -2.797999      2.459485
  C      -8.181096     -4.206573      2.084667
  C      -8.239674     -5.112019      3.308041
  C      -7.187539     -4.669143      4.371379
  C      -7.719964     -5.024611      5.787939
  C      -6.781966     -4.656893      6.956829
  C      -7.091608     -5.657812      8.097167
  C      -8.283064     -6.493040      7.595253
  C      -8.096455     -6.487544      6.076417
  C      -7.135353     -3.121437      4.269144
  C      -2.646630     -1.215333     10.935863
  C      -3.250409     -2.552097     11.366134
  C      -2.671262     -3.764617     10.628205
  C      -3.090012     -3.825367      9.159615
  N      -2.368350     -4.824359      8.378486
  C      -2.708757     -6.188707      8.769716
  C      -1.858108     -7.190900      8.000251
  C      -2.027503     -6.987119      6.496804
  C      -1.812891     -5.529775      6.012597
  C      -0.295049     -5.144026      5.939453
  C      -0.042729     -3.857874      5.119973
  C       1.219303     -3.232741      5.716871
  C       1.038794     -3.488657      7.213006
  C       0.496897     -4.924464      7.271504
  C      -2.607798     -4.613001      6.950659
  H      -3.441066      4.617871     -0.748714
  H      -3.892252      4.858841      0.949794
  H      -5.150221      4.768131     -0.295691
  H      -3.281657      2.441962      0.505448
  H      -4.521849      2.351591     -0.735768
  H      -5.059558      2.944880      2.226037
  H      -6.289904      2.814001      0.982061
  H      -6.225105      0.715910      2.209597
  H      -5.708182      0.464591      0.531147
  H      -4.555686      0.247024      3.974827
  H      -3.785114      1.732916      3.370654
  H      -2.217027      0.264800      4.671783
  H      -1.670146      0.696626      3.056534
  H      -2.591466     -1.983918      4.155374
  H      -1.158904     -1.636131      3.211784
  H      -2.655885     -2.047988     -0.084085
  H      -1.097238     -3.714797      0.129471
  H      -0.748733     -3.330883      1.808526
  H       0.975575     -1.795883      1.221494
  H       1.058677     -2.746654     -0.269715
  H       0.585832     -0.093410     -0.493002
  H      -0.502137     -1.174656     -1.388008
  H      -0.956982     -0.043464      1.418027
  H      -2.023504      0.223637      0.039774
  H      -5.020672     -1.528625      2.550999
  H      -4.659972     -1.417390      0.810682
  H     -10.849215      0.485180      6.418715
  H      -9.089796      0.690128      6.445075
  H     -10.138003      2.106305      6.287153
  H     -10.920574      1.361034      4.053940
  H      -9.169596      1.512067      4.043833
  H     -10.103767     -0.552742      2.889131
  H     -10.644664     -1.153518      4.459791
  H      -7.747553     -0.549567      3.643887
  H      -8.245442     -1.033086      5.283012
  H      -9.732345     -2.688088      2.249136
  H      -8.125637     -2.037815      1.842628
  H      -8.789395     -4.602141      1.259024
  H      -7.140833     -4.170496      1.723343
  H      -8.105993     -6.160349      3.020766
  H      -9.241912     -5.048494      3.757391
  H      -8.649772     -4.435355      5.892237
  H      -5.738623     -4.748252      6.622581
  H      -6.920299     -3.615089      7.275589
  H      -7.301067     -5.160095      9.053700
  H      -6.224830     -6.314059      8.268631
  H      -9.232245     -5.995075      7.849927
  H      -8.314696     -7.501620      8.030216
  H      -8.984724     -6.824275      5.524412
  H      -7.264846     -7.159333      5.817460
  H      -6.843568     -2.696474      5.233898
  H      -6.350652     -2.835517      3.542025
  H      -2.853722     -0.988199      9.881859
  H      -3.048538     -0.385451     11.532553
  H      -1.554090     -1.221558     11.061761
  H      -4.344132     -2.529186     11.226781
  H      -3.087178     -2.684809     12.446551
  H      -1.570446     -3.737981     10.678442
  H      -2.987587     -4.681748     11.146214
  H      -2.887880     -2.849653      8.690217
  H      -4.193347     -3.979412      9.094209
  H      -3.789611     -6.394285      8.578159
  H      -2.545442     -6.297352      9.849886
  H      -0.806353     -7.087682      8.298577
  H      -2.168958     -8.211735      8.269328
  H      -3.063289     -7.256155      6.227778
  H      -1.364419     -7.669986      5.946465
  H       0.193735     -5.978610      5.414837
  H      -0.890024     -3.166739      5.237725
  H       0.041357     -4.062819      4.045566
  H       2.116682     -3.760967      5.354728
  H       1.340739     -2.171520      5.459878
  H       0.288883     -2.789106      7.618188
  H       1.958152     -3.355620      7.799936
  H       1.335538     -5.635249      7.318389
  H      -0.125112     -5.071013      8.156616
  H      -3.683631     -4.758433      6.711909
  H      -2.372182     -3.565804      6.716244
  N      -4.263615     -2.959413      5.064025
  N      -4.465115     -1.970955      5.881740
  H      -4.057387     -1.963955      6.817952
  H      -5.040816     -1.175455      5.608156
150
Coordinates from ORCA-job /scratch/magstr/orcajob__5658539-JMrG/orca E -6464.546373596414
  N      -3.342415     -3.379276      2.265211
  C      -3.880187     -4.067911      1.091094
  C      -3.408066     -5.507342      1.117251
  N      -3.809917     -6.109952      2.405040
  C      -5.144124     -6.737716      2.334605
  C      -5.784845     -6.621559      3.705036
  N      -5.830252     -5.212264      4.086750
  Mo     -3.958160     -4.360852      3.960604
  N      -2.410558     -5.424461      4.655528
  C      -1.741660     -6.257297      3.652559
  C      -2.790908     -7.054129      2.908343
  H      -1.015483     -6.955844      4.094074
  H      -1.176374     -5.622917      2.941269
  H      -3.282477     -7.741381      3.610747
  H      -2.366008     -7.647604      2.077943
  H      -6.776779     -7.089982      3.679385
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  H      -3.540487     -3.620101      0.145352
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  H      -2.311635     -5.518912      1.055175
  H      -3.806045     -6.101143      0.274101
  C      -4.238844      4.271504     -0.201032
  C      -4.315832      2.767338      0.045947
  C      -5.332677      2.394550      1.123549
  C      -5.434529      0.891754      1.378806
  N      -4.181110      0.271492      1.807527
  C      -3.804904      0.667298      3.158476
  C      -2.428206      0.122819      3.520689
  C      -2.263651     -1.387631      3.274336
  C      -2.972542     -1.949400      2.027666
  C      -2.018381     -1.837102      0.794700
  C      -0.839280     -2.852993      0.825222
  C       0.416168     -2.082087      0.370231
  C      -0.140477     -0.849798     -0.353035
  C      -1.342407     -0.476989      0.518768
  C      -4.290996     -1.182179      1.766686
  C      -9.879739      1.118214      6.117979
  C      -9.853814      1.002309      4.594233
  C      -9.773802     -0.437828      4.075029
  C      -8.416850     -1.091165      4.328688
  N      -8.369667     -2.501372      3.960101
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  C      -6.761337     -4.711981      6.976427
  C      -7.072687     -5.741459      8.091723
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  C      -8.083955     -6.514998      6.051221
  C      -7.091671     -3.107140      4.334280
  C      -2.803919     -1.303458     10.981674
  C      -3.365159     -2.662228     11.401720
  C      -2.749144     -3.849355     10.652722
  C      -3.146423     -3.895715      9.177926
  N      -2.398745     -4.871624      8.390864
  C      -2.714388     -6.248349      8.760671
  C      -1.835234     -7.220608      7.985449
  C      -1.984872     -6.998721      6.482060
  C      -1.812244     -5.527575      6.015102
  C      -0.309164     -5.095265      5.939709
  C      -0.104721     -3.777692      5.156510
  C       1.154364     -3.143504      5.750881
  C       1.000647     -3.444055      7.242757
  C       0.491333     -4.893803      7.270274
  C      -2.635793     -4.646451      6.964340
  H      -3.505025      4.517397     -0.981743
  H      -3.943338      4.808045      0.713548
  H      -5.212262      4.675282     -0.518862
  H      -3.326841      2.379381      0.334598
  H      -4.580663      2.247991     -0.891175
  H      -5.092403      2.928626      2.057959
  H      -6.333576      2.752541      0.828325
  H      -6.247158      0.691015      2.117381
  H      -5.737195      0.392847      0.443137
  H      -4.575354      0.307361      3.886307
  H      -3.792299      1.763871      3.228485
  H      -2.238630      0.332974      4.584955
  H      -1.683553      0.700042      2.954249
  H      -2.654636     -1.932928      4.137361
  H      -1.191946     -1.632644      3.218805
  H      -2.620004     -2.036082     -0.106598
  H      -1.047123     -3.692915      0.145849
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  H       0.992353     -1.749113      1.248723
  H       1.091120     -2.688338     -0.250137
  H       0.590803     -0.034698     -0.454439
  H      -0.476634     -1.122301     -1.367830
  H      -0.968170     -0.025867      1.448364
  H      -2.027231      0.247775      0.061047
  H      -5.028431     -1.531515      2.525379
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  H     -10.730929      0.560804      6.537472
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  H     -10.759637      1.476751      4.184825
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  H      -9.984116     -0.438876      2.994876
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  H      -8.167923     -1.023573      5.399381
  H      -9.670646     -2.565198      2.310576
  H      -8.046329     -1.942643      1.926855
  H      -8.770627     -4.478410      1.281295
  H      -7.112751     -4.094839      1.757144
  H      -8.128096     -6.092741      3.000826
  H      -9.234612     -4.972714      3.771204
  H      -8.630771     -4.454855      5.922744
  H      -5.718969     -4.800503      6.637777
  H      -6.894577     -3.677850      7.322665
  H      -7.278920     -5.268059      9.061946
  H      -6.206573     -6.404737      8.243985
  H      -9.216239     -6.064540      7.839438
  H      -8.302965     -7.579418      7.979082
  H      -8.973541     -6.835346      5.490161
  H      -7.253588     -7.181888      5.774168
  H      -6.799808     -2.714249      5.312998
  H      -6.295035     -2.815214      3.622687
  H      -3.017305     -1.075024      9.927977
  H      -3.232808     -0.490837     11.584736
  H      -1.710911     -1.275856     11.108608
  H      -4.460014     -2.672689     11.264501
  H      -3.195057     -2.800013     12.481102
  H      -1.649261     -3.799190     10.719322
  H      -3.053929     -4.780990     11.152547
  H      -2.953115     -2.909743      8.724993
  H      -4.246602     -4.067948      9.096319
  H      -3.790276     -6.472488      8.557071
  H      -2.557404     -6.370987      9.840680
  H      -0.789132     -7.104643      8.301785
  H      -2.131246     -8.251482      8.234969
  H      -3.005970     -7.298382      6.190114
  H      -1.289472     -7.653318      5.935924
  H       0.198172     -5.898809      5.383168
  H      -0.964796     -3.109945      5.313572
  H      -0.036970     -3.944291      4.072893
  H       2.055966     -3.645737      5.360982
  H       1.252474     -2.072890      5.520532
  H       0.239514     -2.772691      7.676074
  H       1.925335     -3.305567      7.821238
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  H      -0.118382     -5.075300      8.158416
  H      -3.706532     -4.819190      6.719122
  H      -2.430564     -3.589557      6.745992
  N      -4.265622     -2.930047      5.033163
  N      -4.476744     -1.931550      5.838846
  H      -4.112590     -1.935410      6.794442
  H      -4.995306     -1.111124      5.522582
150
Coordinates from ORCA-job /scratch/magstr/orcajob__5658539-JMrG/orca E -6464.546942124412
  N      -3.342978     -3.371578      2.270196
  C      -3.870940     -4.054787      1.083768
  C      -3.395542     -5.494336      1.106426
  N      -3.799638     -6.107719      2.392090
  C      -5.130138     -6.748114      2.315231
  C      -5.778902     -6.637461      3.683779
  N      -5.842363     -5.226605      4.065467
  Mo     -3.974524     -4.355948      3.961570
  N      -2.434231     -5.428333      4.664244
  C      -1.738918     -6.243633      3.660904
  C      -2.771750     -7.045284      2.896437
  H      -1.011147     -6.939096      4.105750
  H      -1.171136     -5.598286      2.961418
  H      -3.258956     -7.747215      3.587590
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  H      -6.766195     -7.116135      3.653798
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  H      -5.739549     -6.195174      1.586605
  H      -5.033186     -7.794161      1.966004
  H      -3.525092     -3.599627      0.142791
  H      -4.979549     -4.034154      1.040744
  H      -2.298340     -5.500885      1.049862
  H      -3.787073     -6.084885      0.257736
  C      -4.165849      4.342042     -0.029060
  C      -4.257710      2.831905      0.178787
  C      -5.278282      2.439680      1.246897
  C      -5.391387      0.931490      1.464501
  N      -4.141770      0.292024      1.877174
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  C      -2.385183      0.095006      3.578976
  C      -2.219736     -1.406435      3.285418
  C      -2.951216     -1.945749      2.038482
  C      -2.011243     -1.859420      0.789720
  C      -0.877812     -2.927758      0.791762
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  C      -0.130059     -0.957393     -0.417774
  C      -1.276927     -0.531548      0.503564
  C      -4.262357     -1.160010      1.798322
  C      -9.925132      1.067949      6.118566
  C      -9.925869      0.951609      4.593771
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  C      -8.476825     -1.131412      4.319099
  N      -8.414083     -2.538761      3.940821
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  C      -6.786798     -4.729535      6.950929
  C      -7.078695     -5.767179      8.065795
  C      -8.260389     -6.606434      7.542706
  C      -8.077178     -6.556872      6.023071
  C      -7.128526     -3.131416      4.312371
  C      -2.794620     -1.180098     10.891402
  C      -3.348659     -2.528407     11.354973
  C      -2.731972     -3.733354     10.635522
  C      -3.128470     -3.808712      9.162490
  N      -2.395061     -4.810446      8.393670
  C      -2.722594     -6.177133      8.789410
  C      -1.849950     -7.168143      8.030905
  C      -1.997884     -6.976949      6.522256
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  C      -0.136490     -3.767609      5.138127
  C       1.149296     -3.154033      5.697272
  C       1.033289     -3.457596      7.193584
  C       0.500093     -4.900469      7.234316
  C      -2.638714     -4.609265      6.964737
  H      -3.427854      4.601368     -0.802623
  H      -3.866668      4.852040      0.900407
  H      -5.135742      4.763302     -0.337862
  H      -3.271844      2.427227      0.457841
  H      -4.527572      2.339287     -0.772066
  H      -5.033358      2.948310      2.195102
  H      -6.276757      2.812881      0.960164
  H      -6.204412      0.718225      2.199422
  H      -5.698316      0.458102      0.516551
  H      -4.532060      0.269087      3.958454
  H      -3.749857      1.744271      3.340348
  H      -2.193512      0.271412      4.649793
  H      -1.641867      0.691367      3.030753
  H      -2.593607     -1.974320      4.141467
  H      -1.147468     -1.645687      3.205020
  H      -2.636771     -2.027799     -0.102641
  H      -1.147809     -3.767232      0.133219
  H      -0.742719     -3.356538      1.794502
  H       1.026841     -1.921160      1.132409
  H       1.008522     -2.858476     -0.371682
  H       0.636080     -0.177900     -0.545923
  H      -0.519847     -1.208090     -1.419712
  H      -0.841168     -0.113267      1.422085
  H      -1.940158      0.234228      0.080599
  H      -5.001894     -1.523450      2.548688
  H      -4.655543     -1.421607      0.802878
  H     -10.760721      0.497940      6.554525
  H      -8.995723      0.682634      6.563566
  H     -10.031482      2.114984      6.438823
  H     -10.844818      1.415636      4.200317
  H      -9.088810      1.537584      4.174450
  H     -10.057882     -0.490703      2.994662
  H     -10.618125     -1.107016      4.555166
  H      -7.701633     -0.537005      3.773680
  H      -8.225121     -1.069614      5.389856
  H      -9.719718     -2.614210      2.294108
  H      -8.104267     -1.967472      1.907725
  H      -8.794535     -4.512165      1.254724
  H      -7.140948     -4.109296      1.731922
  H      -8.134828     -6.125443      2.968191
  H      -9.251001     -5.018506      3.746430
  H      -8.660621     -4.505335      5.893049
  H      -5.743223     -4.798570      6.611840
  H      -6.939840     -3.698070      7.298611
  H      -7.294352     -5.298888      9.037169
  H      -6.199545     -6.414459      8.217230
  H      -9.217031     -6.128695      7.813151
  H      -8.276228     -7.628314      7.950525
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  H      -7.234616     -7.209263      5.744721
  H      -6.839620     -2.736710      5.292431
  H      -6.335918     -2.828118      3.601464
  H      -3.012715     -0.985430      9.830262
  H      -3.225587     -0.350639     11.471063
  H      -1.700401     -1.143843     11.013747
  H      -4.444966     -2.546426     11.224483
  H      -3.170887     -2.635580     12.437195
  H      -1.631269     -3.682916     10.702061
  H      -3.040390     -4.653431     11.155780
  H      -2.920576     -2.835164      8.688352
  H      -4.231212     -3.967686      9.084932
  H      -3.801012     -6.395821      8.588577
  H      -2.566463     -6.283856      9.871782
  H      -0.801987     -7.050316      8.344088
  H      -2.149615     -8.193389      8.301265
  H      -3.017690     -7.284248      6.233873
  H      -1.299601     -7.642720      5.991945
  H       0.164351     -5.892264      5.343458
  H      -0.983600     -3.092204      5.332858
  H      -0.109044     -3.922371      4.049741
  H       2.031494     -3.670141      5.279785
  H       1.256892     -2.083504      5.466782
  H       0.294720     -2.774715      7.649551
  H       1.976577     -3.335185      7.746379
  H       1.342343     -5.609906      7.240915
  H      -0.098549     -5.070101      8.133802
  H      -3.712716     -4.776789      6.729248
  H      -2.428650     -3.557612      6.725854
  N      -4.309601     -2.938293      5.025215
  N      -4.544883     -1.948427      5.837222
  H      -4.239027     -1.979337      6.814221
  H      -5.035402     -1.114521      5.507768
150
Coordinates from ORCA-job /scratch/magstr/orcajob__5658539-JMrG/orca E -6464.547392601201
  N      -3.344088     -3.364782      2.265230
  C      -3.887087     -4.041662      1.081265
  C      -3.428257     -5.487717      1.096174
  N      -3.819026     -6.099374      2.387170
  C      -5.154725     -6.731827      2.330946
  C      -5.781191     -6.617937      3.710507
  N      -5.835104     -5.206194      4.091196
  Mo     -3.963624     -4.346067      3.961932
  N      -2.422039     -5.432030      4.646391
  C      -1.744689     -6.251873      3.633143
  C      -2.791557     -7.044762      2.877259
  H      -1.018231     -6.954212      4.068709
  H      -1.179366     -5.611155      2.928044
  H      -3.274099     -7.746293      3.571903
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  H      -6.770728     -7.093921      3.695940
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  H      -5.772945     -6.174827      1.612966
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  H      -3.542820     -3.587205      0.138861
  H      -4.995438     -4.007051      1.044130
  H      -2.332310     -5.506720      1.023729
  H      -3.839367     -6.072081      0.252706
  C      -4.126564      4.312627     -0.131557
  C      -4.227746      2.807503      0.107242
  C      -5.251040      2.443318      1.182917
  C      -5.377316      0.939985      1.427557
  N      -4.133248      0.296622      1.850585
  C      -3.751209      0.669260      3.206478
  C      -2.376739      0.109935      3.553783
  C      -2.223773     -1.395962      3.279725
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  C      -2.009051     -1.861545      0.783649
  C      -0.853422     -2.904781      0.811421
  C       0.402741     -2.185005      0.275779
  C      -0.147418     -0.945586     -0.443577
  C      -1.302248     -0.525244      0.470558
  C      -4.260559     -1.155683      1.787190
  C      -9.878891      1.126233      6.073443
  C      -9.939024      0.966018      4.553517
  C      -9.855622     -0.487230      4.071270
  C      -8.481031     -1.114413      4.296218
  N      -8.416723     -2.529018      3.946997
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  C      -8.040274     -6.494750      6.108776
  C      -7.121464     -3.107337      4.305232
  C      -2.951685     -1.319364     10.967057
  C      -3.433729     -2.706258     11.397324
  C      -2.759501     -3.861427     10.646991
  C      -3.161629     -3.927304      9.174701
  N      -2.395136     -4.888042      8.385526
  C      -2.671505     -6.272352      8.757776
  C      -1.767469     -7.217078      7.976778
  C      -1.928226     -7.003553      6.472323
  C      -1.808088     -5.526785      6.002420
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  C      -0.174685     -3.695483      5.173688
  C       1.092946     -3.059958      5.749401
  C       0.987373     -3.406928      7.237191
  C       0.487150     -4.862933      7.242081
  C      -2.652389     -4.672409      6.961178
  H      -3.386432      4.551002     -0.909664
  H      -3.824996      4.839368      0.787616
  H      -5.093763      4.732930     -0.449741
  H      -3.244679      2.403168      0.395873
  H      -4.500122      2.297017     -0.833296
  H      -5.000056      2.966189      2.121629
  H      -6.246243      2.820375      0.890309
  H      -6.191352      0.747299      2.167046
  H      -5.689221      0.452965      0.488329
  H      -4.522722      0.303873      3.932122
  H      -3.730965      1.765099      3.294585
  H      -2.181450      0.299352      4.621664
  H      -1.630408      0.692923      2.995381
  H      -2.612746     -1.949891      4.138574
  H      -1.153764     -1.648047      3.212528
  H      -2.628247     -2.064718     -0.106315
  H      -1.107007     -3.768328      0.178526
  H      -0.706499     -3.300476      1.825866
  H       1.036478     -1.860700      1.118068
  H       1.022416     -2.825954     -0.367989
  H       0.603322     -0.153893     -0.586640
  H      -0.532919     -1.222110     -1.440175
  H      -0.873331     -0.081395      1.379938
  H      -1.981057      0.218226      0.033206
  H      -4.998500     -1.509995      2.543613
  H      -4.656942     -1.426162      0.795410
  H     -10.685886      0.555052      6.558688
  H      -8.925561      0.769700      6.490094
  H      -9.991050      2.180160      6.367778
  H     -10.879218      1.407077      4.184773
  H      -9.126941      1.549474      4.084838
  H     -10.101901     -0.520390      2.998410
  H     -10.615269     -1.098145      4.589626
  H      -7.723786     -0.525612      3.720102
  H      -8.204241     -1.028548      5.358940
  H      -9.754551     -2.649216      2.330189
  H      -8.152511     -1.997482      1.897463
  H      -8.831827     -4.559308      1.309407
  H      -7.173329     -4.135407      1.750973
  H      -8.129684     -6.134330      3.043220
  H      -9.243505     -5.020703      3.817123
  H      -8.622824     -4.445465      5.944927
  H      -5.693589     -4.725347      6.617433
  H      -6.878604     -3.612089      7.305526
  H      -7.196967     -5.178224      9.081654
  H      -6.118870     -6.310770      8.262042
  H      -9.143893     -6.028179      7.911989
  H      -8.202888     -7.526787      8.060686
  H      -8.936632     -6.839340      5.572362
  H      -7.204487     -7.154656      5.827473
  H      -6.812299     -2.686833      5.268220
  H      -6.345522     -2.820326      3.569013
  H      -3.183882     -1.109336      9.912358
  H      -3.422791     -0.528794     11.569235
  H      -1.860454     -1.229779     11.087561
  H      -4.528047     -2.776955     11.269112
  H      -3.246774     -2.831184     12.475987
  H      -1.662681     -3.754421     10.707996
  H      -3.015184     -4.807321     11.149327
  H      -2.993341     -2.939365      8.715647
  H      -4.257851     -4.127490      9.100761
  H      -3.742588     -6.525612      8.557265
  H      -2.505773     -6.393911      9.837191
  H      -0.723207     -7.065641      8.287571
  H      -2.027472     -8.257760      8.228456
  H      -2.938994     -7.337416      6.181785
  H      -1.211061     -7.636552      5.927129
  H       0.201952     -5.812346      5.321306
  H      -1.041340     -3.053751      5.392704
  H      -0.146429     -3.814270      4.080827
  H       1.989234     -3.538406      5.317523
  H       1.167704     -1.980739      5.548811
  H       0.234428     -2.753633      7.712177
  H       1.928883     -3.277317      7.791211
  H       1.344794     -5.553480      7.245533
  H      -0.118045     -5.064205      8.130637
  H      -3.719508     -4.880740      6.725741
  H      -2.487659     -3.608914      6.739415
  N      -4.275338     -2.924986      5.039777
  N      -4.493539     -1.941048      5.862852
  H      -4.209770     -1.999177      6.844634
  H      -5.019754     -1.120133      5.558658
150
Coordinates from ORCA-job /scratch/magstr/orcajob__5658539-JMrG/orca E -6464.547659682146
  N      -3.346707     -3.367557      2.294888
  C      -3.894893     -4.026288      1.102791
  C      -3.443574     -5.475973      1.097152
  N      -3.830260     -6.103641      2.381453
  C      -5.166429     -6.733969      2.321886
  C      -5.787002     -6.635295      3.705273
  N      -5.845543     -5.227266      4.099445
  Mo     -3.972852     -4.366506      3.979511
  N      -2.436048     -5.468930      4.657025
  C      -1.759452     -6.279188      3.634087
  C      -2.805325     -7.057745      2.860481
  H      -1.038313     -6.990424      4.063313
  H      -1.188042     -5.632141      2.940205
  H      -3.289892     -7.770460      3.542047
  H      -2.374866     -7.623854      2.013809
  H      -6.774814     -7.115555      3.689811
  H      -5.186401     -7.232961      4.419088
  H      -5.786920     -6.167156      1.613458
  H      -5.085028     -7.776134      1.958450
  H      -3.548862     -3.560806      0.166653
  H      -5.003214     -3.983164      1.066683
  H      -2.348315     -5.500247      1.019247
  H      -3.862570     -6.046260      0.248330
  C      -4.085045      4.305795     -0.107372
  C      -4.201169      2.804715      0.149450
  C      -5.207197      2.465492      1.249347
  C      -5.353372      0.966172      1.508778
  N      -4.113219      0.305799      1.916002
  C      -3.704968      0.677182      3.264470
  C      -2.333597      0.097921      3.591906
  C      -2.215433     -1.411231      3.327692
  C      -2.949151     -1.941282      2.077272
  C      -2.014133     -1.835877      0.825686
  C      -0.854462     -2.874742      0.819784
  C       0.395438     -2.138944      0.286621
  C      -0.162552     -0.879800     -0.389356
  C      -1.313922     -0.489794      0.542394
  C      -4.256305     -1.145563      1.853657
  C      -9.922419      1.087473      6.043316
  C      -9.988026      0.921724      4.524009
  C      -9.888984     -0.531763      4.045315
  C      -8.510019     -1.146311      4.278395
  N      -8.429148     -2.558204      3.923466
  C      -8.667127     -2.785538      2.492508
  C      -8.187842     -4.191195      2.101931
  C      -8.245667     -5.112485      3.316682
  C      -7.193379     -4.682279      4.384392
  C      -7.729588     -5.054625      5.797065
  C      -6.803039     -4.667556      6.973290
  C      -7.072696     -5.696533      8.101986
  C      -8.245600     -6.558056      7.595838
  C      -8.068131     -6.530300      6.075098
  C      -7.137253     -3.131270      4.298606
  C      -2.865378     -1.199640     10.878582
  C      -3.364615     -2.570407     11.340660
  C      -2.710247     -3.755030     10.617122
  C      -3.119920     -3.851143      9.148416
  N      -2.380673     -4.848981      8.378134
  C      -2.689240     -6.217389      8.779658
  C      -1.802679     -7.197883      8.022537
  C      -1.953463     -7.014426      6.512427
  C      -1.809494     -5.550471      6.008859
  C      -0.315777     -5.097565      5.901214
  C      -0.149204     -3.785594      5.102072
  C       1.130175     -3.143542      5.642090
  C       1.031750     -3.424368      7.143959
  C       0.495022     -4.866110      7.220445
  C      -2.636065     -4.659925      6.950485
  H      -3.357515      4.525609     -0.902312
  H      -3.758541      4.837449      0.800100
  H      -5.052766      4.735212     -0.410799
  H      -3.218256      2.390769      0.423453
  H      -4.498946      2.288105     -0.779758
  H      -4.926795      2.990702      2.178187
  H      -6.201821      2.857241      0.975278
  H      -6.157416      0.793516      2.263368
  H      -5.689003      0.477231      0.579016
  H      -4.470070      0.326165      4.003423
  H      -3.667066      1.772734      3.348568
  H      -2.111736      0.292069      4.653646
  H      -1.588850      0.661278      3.011191
  H      -2.623929     -1.951329      4.186501
  H      -1.152265     -1.690194      3.268207
  H      -2.637889     -2.019514     -0.065193
  H      -1.110414     -3.726583      0.172807
  H      -0.695404     -3.288846      1.824816
  H       1.042787     -1.839795      1.127035
  H       1.004244     -2.761209     -0.384918
  H       0.585749     -0.082682     -0.512234
  H      -0.552894     -1.126367     -1.391610
  H      -0.882913     -0.068171      1.461467
  H      -1.998067      0.261187      0.127608
  H      -4.984946     -1.495170      2.621226
  H      -4.669680     -1.411218      0.867674
  H     -10.715540      0.502612      6.534625
  H      -8.959993      0.750629      6.454514
  H     -10.052879      2.139860      6.334787
  H     -10.935585      1.349275      4.158677
  H      -9.185373      1.513618      4.050288
  H     -10.129573     -0.568958      2.971365
  H     -10.645431     -1.148531      4.560943
  H      -7.754104     -0.547094      3.712159
  H      -8.243031     -1.063666      5.343696
  H      -9.743895     -2.678533      2.288869
  H      -8.138993     -2.017521      1.880451
  H      -8.797540     -4.579396      1.272807
  H      -7.147168     -4.150644      1.741042
  H      -8.114594     -6.157790      3.012548
  H      -9.245890     -5.050870      3.771745
  H      -8.675093     -4.489103      5.900407
  H      -5.758992     -4.717414      6.633505
  H      -6.981201     -3.635850      7.307601
  H      -7.290361     -5.219691      9.068520
  H      -6.183854     -6.329347      8.255423
  H      -9.206420     -6.086933      7.862221
  H      -8.247863     -7.573578      8.018878
  H      -8.951758     -6.883444      5.523809
  H      -7.219944     -7.178778      5.804390
  H      -6.842590     -2.712299      5.266439
  H      -6.350944     -2.841174      3.573423
  H      -3.103226     -1.007819      9.822024
  H      -3.320434     -0.390908     11.468467
  H      -1.772683     -1.123162     10.990263
  H      -4.459884     -2.628106     11.216030
  H      -3.177576     -2.672826     12.421481
  H      -1.611807     -3.664773     10.671419
  H      -2.979172     -4.683710     11.143942
  H      -2.931326     -2.879752      8.663677
  H      -4.220438     -4.027558      9.084916
  H      -3.764212     -6.451892      8.578565
  H      -2.530560     -6.319727      9.862086
  H      -0.756848     -7.060207      8.333146
  H      -2.084041     -8.227556      8.295014
  H      -2.968260     -7.338961      6.225041
  H      -1.244190     -7.671187      5.985777
  H       0.197248     -5.895885      5.342847
  H      -1.004530     -3.122238      5.297506
  H      -0.131055     -3.954800      4.017189
  H       2.016842     -3.650653      5.223677
  H       1.214038     -2.074349      5.396416
  H       0.300760     -2.732494      7.596194
  H       1.981749     -3.293838      7.682636
  H       1.333515     -5.578065      7.266417
  H      -0.119478     -5.004296      8.114067
  H      -3.707439     -4.852756      6.719442
  H      -2.451924     -3.604987      6.705712
  N      -4.283945     -2.959512      5.086442
  N      -4.501254     -1.995875      5.934024
  H      -4.275798     -2.110586      6.925569
  H      -5.092986     -1.207605      5.669456
150
Coordinates from ORCA-job /scratch/magstr/orcajob__5658539-JMrG/orca E -6464.548498803916
  N      -3.346938     -3.354863      2.286336
  C      -3.914125     -4.020860      1.106959
  C      -3.459636     -5.469117      1.102941
  N      -3.824708     -6.089613      2.396171
  C      -5.157883     -6.727335      2.362147
  C      -5.759443     -6.616929      3.753174
  N      -5.824023     -5.205147      4.132794
  Mo     -3.956313     -4.335475      3.986938
  N      -2.414678     -5.438872      4.656668
  C      -1.740028     -6.243555      3.629476
  C      -2.787061     -7.032696      2.867857
  H      -1.008785     -6.947576      4.054008
  H      -1.181416     -5.592536      2.928710
  H      -3.259086     -7.747875      3.555582
  H      -2.360002     -7.597267      2.018772
  H      -6.743300     -7.104930      3.757721
  H      -5.143534     -7.200593      4.465157
  H      -5.791051     -6.171259      1.656330
  H      -5.075862     -7.772882      2.008891
  H      -3.585078     -3.560852      0.162671
  H      -5.023156     -3.979824      1.090285
  H      -2.365532     -5.491707      1.009529
  H      -3.890100     -6.045166      0.263950
  C      -4.110036      4.315657     -0.128880
  C      -4.222582      2.815697      0.135068
  C      -5.210127      2.481010      1.252697
  C      -5.356112      0.982684      1.517167
  N      -4.112208      0.320166      1.908384
  C      -3.687332      0.690892      3.251794
  C      -2.311748      0.111751      3.559907
  C      -2.201864     -1.397818      3.298588
  C      -2.949372     -1.929432      2.057704
  C      -2.027006     -1.831045      0.796800
  C      -0.904203     -2.908011      0.755214
  C       0.357662     -2.209301      0.200048
  C      -0.169409     -0.916510     -0.436687
  C      -1.284436     -0.505360      0.529084
  C      -4.257623     -1.131029      1.847722
  C      -9.946647      1.115861      5.978572
  C     -10.014871      0.920623      4.462915
  C      -9.900056     -0.539840      4.010209
  C      -8.515286     -1.136739      4.253733
  N      -8.418698     -2.551089      3.913229
  C      -8.650074     -2.796182      2.484261
  C      -8.162653     -4.203718      2.112415
  C      -8.221233     -5.109695      3.338305
  C      -7.175070     -4.661573      4.404842
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  C      -6.799330     -4.610486      6.996003
  C      -7.064198     -5.630704      8.133511
  C      -8.232372     -6.502077      7.634130
  C      -8.049208     -6.491584      6.114096
  C      -7.125063     -3.111755      4.300950
  C      -2.947248     -1.293443     10.932547
  C      -3.398122     -2.682096     11.390516
  C      -2.718796     -3.839203     10.646575
  C      -3.124896     -3.913270      9.176152
  N      -2.376148     -4.890910      8.389945
  C      -2.680327     -6.269254      8.758804
  C      -1.781975     -7.226454      7.986414
  C      -1.922981     -7.012543      6.479589
  C      -1.788832     -5.537654      6.007682
  C      -0.298883     -5.072269      5.908459
  C      -0.143666     -3.736666      5.149098
  C       1.138540     -3.107224      5.695794
  C       1.056103     -3.433756      7.189535
  C       0.516255     -4.876364      7.230526
  C      -2.622633     -4.671092      6.965172
  H      -3.395214      4.532246     -0.935926
  H      -3.769142      4.850174      0.771415
  H      -5.082205      4.744295     -0.418364
  H      -3.235639      2.402325      0.394447
  H      -4.535820      2.295859     -0.787115
  H      -4.911765      3.006693      2.175553
  H      -6.208166      2.875369      0.995548
  H      -6.149949      0.814168      2.283147
  H      -5.706072      0.493018      0.593174
  H      -4.441392      0.338127      4.000692
  H      -3.649560      1.786358      3.336465
  H      -2.071925      0.307078      4.617428
  H      -1.575531      0.671978      2.965879
  H      -2.605339     -1.932991      4.163193
  H      -1.140792     -1.681343      3.230480
  H      -2.667131     -1.975069     -0.089347
  H      -1.203057     -3.745698      0.108355
  H      -0.735396     -3.335051      1.753177
  H       1.039690     -1.953307      1.027002
  H       0.922504     -2.840809     -0.500444
  H       0.604463     -0.144610     -0.560818
  H      -0.591253     -1.127388     -1.434212
  H      -0.817186     -0.123054      1.447459
  H      -1.948325      0.280052      0.147312
  H      -4.977637     -1.479655      2.623666
  H      -4.682211     -1.395636      0.866417
  H     -10.727624      0.526922      6.484033
  H      -8.977035      0.803864      6.391896
  H     -10.094313      2.171016      6.250585
  H     -10.968658      1.329553      4.092827
  H      -9.220854      1.513254      3.976082
  H     -10.139811     -0.597939      2.937132
  H     -10.650416     -1.155401      4.535804
  H      -7.764589     -0.535232      3.683561
  H      -8.252222     -1.040551      5.318835
  H      -9.726461     -2.697242      2.275288
  H      -8.123286     -2.033183      1.864996
  H      -8.767454     -4.604884      1.285971
  H      -7.120803     -4.162605      1.755024
  H      -8.084413     -6.157641      3.047563
  H      -9.223620     -5.046784      3.788415
  H      -8.665876     -4.456002      5.910341
  H      -5.753617     -4.652841      6.660549
  H      -6.990017     -3.577702      7.319762
  H      -7.284824     -5.146538      9.095618
  H      -6.172473     -6.257806      8.292664
  H      -9.195408     -6.030715      7.891551
  H      -8.232952     -7.512421      8.069048
  H      -8.928747     -6.855646      5.563584
  H      -7.196804     -7.138808      5.854898
  H      -6.837688     -2.680610      5.265253
  H      -6.335726     -2.826050      3.576876
  H      -3.207609     -1.101059      9.881602
  H      -3.416872     -0.503521     11.536064
  H      -1.855666     -1.185208     11.027239
  H      -4.492714     -2.771716     11.280471
  H      -3.192272     -2.788046     12.467476
  H      -1.622603     -3.728009     10.704617
  H      -2.970272     -4.782927     11.154688
  H      -2.942780     -2.932271      8.708843
  H      -4.223769     -4.097855      9.107649
  H      -3.752349     -6.504946      8.544120
  H      -2.528953     -6.395602      9.839668
  H      -0.739589     -7.086457      8.307132
  H      -2.056165     -8.264037      8.234511
  H      -2.932417     -7.339659      6.176619
  H      -1.203672     -7.651996      5.945567
  H       0.216137     -5.849743      5.322649
  H      -0.998241     -3.082498      5.375196
  H      -0.137262     -3.871415      4.059418
  H       2.022607     -3.597146      5.252446
  H       1.214256     -2.030371      5.482902
  H       0.331887     -2.754131      7.670594
  H       2.012134     -3.321022      7.721145
  H       1.351771     -5.592570      7.258764
  H      -0.097882     -5.034303      8.120908
  H      -3.692527     -4.859710      6.723068
  H      -2.439148     -3.611037      6.745620
  N      -4.268529     -2.921182      5.077489
  N      -4.486517     -1.954959      5.924107
  H      -4.323668     -2.112545      6.921939
  H      -5.169158     -1.236317      5.682835
150
Coordinates from ORCA-job /scratch/magstr/orcajob__5658539-JMrG/orca E -6464.549206268641
  N      -3.341490     -3.347475      2.276772
  C      -3.907584     -4.018601      1.100181
  C      -3.451636     -5.465358      1.102690
  N      -3.815638     -6.081144      2.397805
  C      -5.147110     -6.721566      2.371996
  C      -5.739792     -6.605771      3.766493
  N      -5.813054     -5.192601      4.140308
  Mo     -3.950544     -4.312248      3.984746
  N      -2.412126     -5.419685      4.656028
  C      -1.731395     -6.219379      3.631347
  C      -2.774059     -7.016596      2.873541
  H      -0.994643     -6.917227      4.057905
  H      -1.178743     -5.564551      2.928689
  H      -3.243236     -7.731664      3.563537
  H      -2.343811     -7.582403      2.027037
  H      -6.718691     -7.102116      3.782906
  H      -5.112762     -7.177623      4.477929
  H      -5.784366     -6.169869      1.666626
  H      -5.064130     -7.768648      2.023040
  H      -3.577703     -3.561588      0.154485
  H      -5.016284     -3.978240      1.083636
  H      -2.357208     -5.486723      1.010863
  H      -3.880042     -6.045701      0.265390
  C      -4.110130      4.329746     -0.120509
  C      -4.216558      2.828559      0.138315
  C      -5.207577      2.485658      1.250019
  C      -5.348902      0.985936      1.506600
  N      -4.102831      0.326415      1.894556
  C      -3.683590      0.690316      3.242369
  C      -2.305549      0.117003      3.547539
  C      -2.192526     -1.392316      3.282931
  C      -2.939225     -1.924131      2.042731
  C      -2.017582     -1.842256      0.780229
  C      -0.914369     -2.938641      0.738426
  C       0.348211     -2.272200      0.145518
  C      -0.166317     -0.971114     -0.485804
  C      -1.247969     -0.534255      0.505424
  C      -4.246360     -1.123995      1.829137
  C      -9.954957      1.127590      5.989308
  C     -10.023567      0.925278      4.474715
  C      -9.903967     -0.535933      4.026942
  C      -8.515151     -1.126936      4.262640
  N      -8.413898     -2.541264      3.921545
  C      -8.651167     -2.789398      2.493862
  C      -8.166605     -4.197702      2.122184
  C      -8.217796     -5.101683      3.349564
  C      -7.166152     -4.651138      4.411526
  C      -7.702707     -5.002026      5.829850
  C      -6.775803     -4.598300      7.001116
  C      -7.036424     -5.618320      8.139258
  C      -8.217228     -6.478017      7.650799
  C      -8.042213     -6.473185      6.130004
  C      -7.119223     -3.101395      4.307513
  C      -3.051997     -1.331675     10.928534
  C      -3.435412     -2.733187     11.407600
  C      -2.724250     -3.865297     10.656813
  C      -3.141243     -3.946256      9.190675
  N      -2.379411     -4.905462      8.395726
  C      -2.661174     -6.291758      8.753598
  C      -1.754046     -7.228952      7.967157
  C      -1.907154     -7.003688      6.463136
  C      -1.789327     -5.523265      6.006905
  C      -0.304558     -5.047272      5.910761
  C      -0.156440     -3.700871      5.169991
  C       1.131759     -3.082581      5.714857
  C       1.058413     -3.427403      7.205388
  C       0.512161     -4.868410      7.233764
  C      -2.631025     -4.675072      6.973725
  H      -3.391355      4.552663     -0.922442
  H      -3.777897      4.863460      0.783595
  H      -5.082688      4.754322     -0.414934
  H      -3.228745      2.419101      0.401650
  H      -4.522283      2.309590     -0.786994
  H      -4.914601      3.008049      2.176519
  H      -6.206103      2.877694      0.990522
  H      -6.143307      0.811124      2.271295
  H      -5.697462      0.500511      0.579556
  H      -4.434005      0.325725      3.987674
  H      -3.653170      1.785554      3.334589
  H      -2.065603      0.308408      4.605544
  H      -1.572033      0.681992      2.955408
  H      -2.596584     -1.926885      4.147872
  H      -1.130887     -1.675810      3.214408
  H      -2.661768     -1.977810     -0.104938
  H      -1.240293     -3.784268      0.115691
  H      -0.732574     -3.346851      1.742311
  H       1.057564     -2.028008      0.952912
  H       0.879709     -2.920577     -0.565726
  H       0.620596     -0.216372     -0.631880
  H      -0.617090     -1.177349     -1.471723
  H      -0.748221     -0.174104      1.415705
  H      -1.898244      0.272244      0.144029
  H      -4.967973     -1.474196      2.602565
  H      -4.668003     -1.385792      0.845768
  H     -10.730979      0.535377      6.498879
  H      -8.982458      0.825008      6.402985
  H     -10.110042      2.182914      6.256680
  H     -10.979470      1.328654      4.103819
  H      -9.232464      1.519510      3.984927
  H     -10.150232     -0.598201      2.955663
  H     -10.648594     -1.153485      4.558526
  H      -7.770758     -0.521883      3.687671
  H      -8.246065     -1.029039      5.326347
  H      -9.728271     -2.690410      2.289454
  H      -8.127055     -2.027840      1.870445
  H      -8.776180     -4.600228      1.299872
  H      -7.127317     -4.157283      1.757937
  H      -8.081255     -6.149410      3.059135
  H      -9.218709     -5.040176      3.803384
  H      -8.647039     -4.433574      5.924640
  H      -5.731350     -4.641610      6.659650
  H      -6.964394     -3.565829      7.328185
  H      -7.241269     -5.134599      9.105133
  H      -6.148898     -6.254201      8.285767
  H      -9.173411     -5.995187      7.913004
  H      -8.226292     -7.487117      8.088630
  H      -8.926572     -6.833672      5.584679
  H      -7.194834     -7.125781      5.869543
  H      -6.835437     -2.673053      5.274262
  H      -6.328402     -2.811956      3.587315
  H      -3.347754     -1.158564      9.883124
  H      -3.536528     -0.556022     11.538856
  H      -1.963166     -1.179747     10.992592
  H      -4.527529     -2.868695     11.320928
  H      -3.202665     -2.822186     12.480728
  H      -1.631793     -3.718215     10.705783
  H      -2.940532     -4.818006     11.164453
  H      -2.984293     -2.960749      8.723662
  H      -4.236826     -4.154686      9.131775
  H      -3.730894     -6.541216      8.543376
  H      -2.501383     -6.425890      9.832306
  H      -0.711634     -7.075126      8.282698
  H      -2.010442     -8.272923      8.207249
  H      -2.914688     -7.338273      6.162065
  H      -1.184041     -7.630569      5.919193
  H       0.212469     -5.814482      5.311671
  H      -1.007541     -3.048020      5.415157
  H      -0.161505     -3.818784      4.077742
  H       2.011284     -3.568440      5.258173
  H       1.208716     -2.003333      5.515658
  H       0.340987     -2.750047      7.700464
  H       2.018700     -3.324943      7.731391
  H       1.342897     -5.590203      7.257102
  H      -0.104327     -5.031165      8.122557
  H      -3.699795     -4.873856      6.732015
  H      -2.460956     -3.610876      6.763570
  N      -4.274320     -2.899333      5.052493
  N      -4.492247     -1.927753      5.902184
  H      -4.411741     -2.144010      6.902202
  H      -5.244866     -1.275188      5.671728
150
Coordinates from ORCA-job /scratch/magstr/orcajob__5658539-JMrG/orca E -6464.549531188277
  N      -3.339171     -3.348663      2.278083
  C      -3.917809     -4.015614      1.105171
  C      -3.468854     -5.464935      1.102676
  N      -3.822097     -6.080555      2.400431
  C      -5.152530     -6.722390      2.389622
  C      -5.730278     -6.603052      3.790181
  N      -5.806941     -5.189050      4.158993
  Mo     -3.946498     -4.305678      3.989409
  N      -2.407577     -5.419470      4.652477
  C      -1.730728     -6.215372      3.622564
  C      -2.775418     -7.013945      2.868601
  H      -0.989190     -6.911415      4.043249
  H      -1.184820     -5.557628      2.917647
  H      -3.238464     -7.732377      3.559027
  H      -2.348014     -7.576396      2.018440
  H      -6.706285     -7.104915      3.820216
  H      -5.090852     -7.165934      4.497370
  H      -5.797502     -6.173056      1.689500
  H      -5.072295     -7.770449      2.043103
  H      -3.592759     -3.558971      0.157764
  H      -5.026353     -3.968859      1.097638
  H      -2.375562     -5.491099      1.000758
  H      -3.907696     -6.042358      0.268797
  C      -4.107429      4.330687     -0.108114
  C      -4.216539      2.830531      0.155409
  C      -5.191309      2.494535      1.283462
  C      -5.337461      0.995737      1.543541
  N      -4.089554      0.329583      1.913159
  C      -3.649526      0.689730      3.256161
  C      -2.269150      0.110563      3.538384
  C      -2.174262     -1.400129      3.278787
  C      -2.933766     -1.925944      2.044441
  C      -2.022014     -1.839702      0.775713
  C      -0.920128     -2.936041      0.719147
  C       0.332667     -2.271990      0.102352
  C      -0.187298     -0.962456     -0.507691
  C      -1.252684     -0.531694      0.503605
  C      -4.240156     -1.120109      1.846954
  C      -9.946148      1.120194      5.970999
  C     -10.044270      0.908700      4.459323
  C      -9.921839     -0.554011      4.018459
  C      -8.527446     -1.134776      4.245157
  N      -8.417510     -2.549362      3.909614
  C      -8.648754     -2.804720      2.482734
  C      -8.152901     -4.211005      2.117832
  C      -8.203692     -5.112108      3.347449
  C      -7.163043     -4.650189      4.414583
  C      -7.710002     -4.997373      5.830199
  C      -6.801848     -4.570869      7.008610
  C      -7.048337     -5.594289      8.146524
  C      -8.214943     -6.471471      7.656139
  C      -8.030379     -6.471585      6.136543
  C      -7.122392     -3.100908      4.302673
  C      -3.090910     -1.320140     10.908869
  C      -3.454007     -2.725603     11.392483
  C      -2.728166     -3.848737     10.642486
  C      -3.142913     -3.934196      9.176177
  N      -2.381275     -4.897618      8.386936
  C      -2.667939     -6.282241      8.746071
  C      -1.757291     -7.222171      7.966926
  C      -1.905079     -7.002496      6.461643
  C      -1.782758     -5.523434      6.001804
  C      -0.297182     -5.049021      5.906262
  C      -0.149814     -3.687462      5.194541
  C       1.149205     -3.090345      5.736701
  C       1.090682     -3.465737      7.220568
  C       0.527960     -4.901204      7.227640
  C      -2.622535     -4.667940      6.963453
  H      -3.399722      4.548653     -0.921029
  H      -3.759645      4.864539      0.789894
  H      -5.082364      4.758754     -0.388946
  H      -3.226746      2.417130      0.404249
  H      -4.539141      2.311157     -0.763821
  H      -4.879571      3.015579      2.204473
  H      -6.191490      2.892490      1.040178
  H      -6.121589      0.826623      2.319960
  H      -5.702918      0.512229      0.622054
  H      -4.388138      0.325063      4.012213
  H      -3.613846      1.784664      3.349468
  H      -2.007118      0.303557      4.590744
  H      -1.543353      0.667077      2.928914
  H      -2.580326     -1.926040      4.147989
  H      -1.116747     -1.696667      3.205474
  H      -2.672855     -1.969387     -0.105515
  H      -1.256776     -3.785421      0.107963
  H      -0.720247     -3.337481      1.722208
  H       1.061632     -2.039491      0.895416
  H       0.843419     -2.917941     -0.625940
  H       0.600096     -0.209214     -0.658104
  H      -0.653544     -1.157056     -1.488608
  H      -0.737788     -0.185190      1.410881
  H      -1.904906      0.280991      0.160485
  H      -4.953508     -1.469135      2.628598
  H      -4.674029     -1.378460      0.868065
  H     -10.705817      0.524051      6.500008
  H      -8.962180      0.828430      6.365234
  H     -10.104769      2.175597      6.235503
  H     -11.010712      1.301837      4.105370
  H      -9.267974      1.506187      3.950445
  H     -10.177767     -0.623534      2.949937
  H     -10.657807     -1.172651      4.560509
  H      -7.791720     -0.526425      3.662988
  H      -8.251429     -1.030770      5.306513
  H      -9.725930     -2.714175      2.275158
  H      -8.128551     -2.041938      1.857729
  H      -8.755978     -4.620085      1.294065
  H      -7.112376     -4.164324      1.757934
  H      -8.055449     -6.159496      3.061298
  H      -9.207883     -5.058150      3.794675
  H      -8.663654     -4.442703      5.909532
  H      -5.753989     -4.589898      6.675876
  H      -7.018940     -3.543116      7.333115
  H      -7.261410     -5.113580      9.112016
  H      -6.151832     -6.217259      8.293621
  H      -9.178664     -5.999674      7.910462
  H      -8.213362     -7.478403      8.098805
  H      -8.905759     -6.847552      5.587481
  H      -7.171800     -7.113152      5.885185
  H      -6.847729     -2.668165      5.270064
  H      -6.328676     -2.810236      3.585867
  H      -3.399473     -1.151243      9.866677
  H      -3.577425     -0.549529     11.523778
  H      -2.003025     -1.156844     10.960677
  H      -4.544210     -2.876399     11.308344
  H      -3.217724     -2.809001     12.465213
  H      -1.637857     -3.687895     10.692548
  H      -2.932491     -4.804155     11.150037
  H      -2.982938     -2.951260      8.705683
  H      -4.238676     -4.141122      9.115868
  H      -3.736746     -6.530424      8.529835
  H      -2.514792     -6.414230      9.826040
  H      -0.716340     -7.064968      8.285323
  H      -2.013075     -8.265498      8.209873
  H      -2.912295     -7.336221      6.158558
  H      -1.181181     -7.632706      5.922890
  H       0.213958     -5.803791      5.286728
  H      -0.992605     -3.034532      5.466802
  H      -0.170094     -3.780001      4.100069
  H       2.019703     -3.571755      5.258827
  H       1.230238     -2.007418      5.560296
  H       0.387634     -2.790464      7.738895
  H       2.058681     -3.384637      7.735875
  H       1.349020     -5.634093      7.237569
  H      -0.087803     -5.070596      8.115685
  H      -3.691749     -4.857550      6.715075
  H      -2.442035     -3.605545      6.752969
  N      -4.266184     -2.893810      5.059819
  N      -4.477915     -1.927169      5.924959
  H      -4.488129     -2.209658      6.913188
  H      -5.264335     -1.311906      5.698120
150
Coordinates from ORCA-job /scratch/magstr/orcajob__5658539-JMrG/orca E -6464.549655748096
  N      -3.331786     -3.358835      2.275313
  C      -3.910932     -4.018556      1.100810
  C      -3.472114     -5.470399      1.099171
  N      -3.828978     -6.084908      2.395668
  C      -5.159186     -6.724541      2.384623
  C      -5.730922     -6.603086      3.787870
  N      -5.813718     -5.190106      4.155624
  Mo     -3.956223     -4.301710      3.984416
  N      -2.423881     -5.419502      4.655165
  C      -1.743929     -6.214857      3.627300
  C      -2.783621     -7.016007      2.870611
  H      -0.999972     -6.907224      4.049342
  H      -1.199537     -5.554942      2.923383
  H      -3.248563     -7.734395      3.559571
  H      -2.351147     -7.579386      2.023230
  H      -6.702869     -7.112556      3.827222
  H      -5.080506     -7.153924      4.494105
  H      -5.803881     -6.174239      1.685354
  H      -5.080961     -7.773243      2.039033
  H      -3.576877     -3.562324      0.155877
  H      -5.018602     -3.962573      1.090291
  H      -2.379051     -5.503471      0.997915
  H      -3.912889     -6.044950      0.263878
  C      -4.105443      4.346616     -0.037041
  C      -4.208117      2.842847      0.207732
  C      -5.181276      2.489005      1.331705
  C      -5.321315      0.986238      1.572198
  N      -4.069054      0.320660      1.926870
  C      -3.623859      0.667095      3.274533
  C      -2.239295      0.091073      3.539632
  C      -2.152621     -1.420326      3.279001
  C      -2.915924     -1.938618      2.045068
  C      -2.004977     -1.855397      0.776132
  C      -0.897056     -2.945491      0.723950
  C       0.343510     -2.285739      0.077544
  C      -0.186601     -0.976471     -0.526169
  C      -1.239507     -0.546869      0.498678
  C      -4.220221     -1.127877      1.848966
  C      -9.922141      1.099530      5.984189
  C     -10.073747      0.887151      4.477288
  C      -9.956463     -0.574485      4.033319
  C      -8.554793     -1.148472      4.230518
  N      -8.442671     -2.562533      3.894298
  C      -8.671540     -2.816595      2.467131
  C      -8.161217     -4.216290      2.095292
  C      -8.203050     -5.127179      3.318113
  C      -7.174912     -4.658799      4.394686
  C      -7.728995     -5.013140      5.806739
  C      -6.838152     -4.569928      6.993680
  C      -7.064119     -5.605412      8.124031
  C      -8.220338     -6.494037      7.631533
  C      -8.028543     -6.491937      6.112776
  C      -7.146674     -3.109037      4.286639
  C      -3.106192     -1.277874     10.917294
  C      -3.420121     -2.692020     11.410419
  C      -2.697340     -3.800870     10.635828
  C      -3.143714     -3.897761      9.178396
  N      -2.388776     -4.864547      8.387079
  C      -2.675190     -6.245675      8.759674
  C      -1.773116     -7.196033      7.983468
  C      -1.932004     -6.989313      6.478073
  C      -1.800438     -5.514851      6.004789
  C      -0.312179     -5.048565      5.905976
  C      -0.151512     -3.696694      5.177833
  C       1.161612     -3.115888      5.703839
  C       1.101439     -3.465782      7.193490
  C       0.513429     -4.890751      7.226031
  C      -2.632216     -4.644398      6.961317
  H      -3.397628      4.578247     -0.846243
  H      -3.761551      4.871059      0.868087
  H      -5.081934      4.773877     -0.314034
  H      -3.216539      2.430018      0.451226
  H      -4.528387      2.333552     -0.718037
  H      -4.871016      2.999413      2.259168
  H      -6.183278      2.886003      1.094019
  H      -6.103038      0.803855      2.348770
  H      -5.689785      0.515147      0.645129
  H      -4.351665      0.285681      4.030421
  H      -3.592775      1.761202      3.378960
  H      -1.965697      0.280553      4.589483
  H      -1.520006      0.647263      2.922194
  H      -2.561632     -1.939992      4.149754
  H      -1.097313     -1.725897      3.204493
  H      -2.655862     -1.992295     -0.104828
  H      -1.238402     -3.810297      0.138439
  H      -0.679327     -3.322254      1.732959
  H       1.088899     -2.051200      0.854481
  H       0.837691     -2.935340     -0.658957
  H       0.598318     -0.222636     -0.686691
  H      -0.665015     -1.171435     -1.501155
  H      -0.712619     -0.208145      1.402644
  H      -1.895024      0.268324      0.167098
  H      -4.935225     -1.481499      2.627109
  H      -4.651920     -1.379051      0.867017
  H     -10.659693      0.500758      6.540907
  H      -8.923062      0.811177      6.342646
  H     -10.074346      2.154614      6.253958
  H     -11.054994      1.273247      4.157794
  H      -9.320852      1.490472      3.940704
  H     -10.235235     -0.644846      2.970479
  H     -10.678114     -1.196130      4.591081
  H      -7.833687     -0.535791      3.634650
  H      -8.259208     -1.042048      5.286627
  H      -9.749771     -2.735965      2.260883
  H      -8.160928     -2.045639      1.844186
  H      -8.759121     -4.626098      1.268120
  H      -7.121514     -4.155856      1.735077
  H      -8.035063     -6.170689      3.026727
  H      -9.210784     -5.093913      3.759196
  H      -8.691518     -4.473103      5.874793
  H      -5.786941     -4.556736      6.670152
  H      -7.089906     -3.551813      7.325136
  H      -7.276045     -5.136041      9.095321
  H      -6.158915     -6.219266      8.258473
  H      -9.189863     -6.032189      7.882661
  H      -8.209630     -7.500763      8.074744
  H      -8.894488     -6.882116      5.558677
  H      -7.158074     -7.119918      5.867654
  H      -6.886391     -2.683337      5.261757
  H      -6.350261     -2.805926      3.578892
  H      -3.473149     -1.105672      9.895471
  H      -3.570488     -0.519171     11.563506
  H      -2.019579     -1.097864     10.910733
  H      -4.509054     -2.867264     11.365633
  H      -3.144848     -2.770734     12.474304
  H      -1.609234     -3.620451     10.659244
  H      -2.868303     -4.760444     11.148372
  H      -3.001260     -2.918263      8.696426
  H      -4.239089     -4.114232      9.141138
  H      -3.746800     -6.493456      8.556004
  H      -2.513974     -6.366067      9.839987
  H      -0.729437     -7.038442      8.292638
  H      -2.030660     -8.236024      8.238348
  H      -2.943967     -7.318926      6.186377
  H      -1.217027     -7.629455      5.939039
  H       0.195198     -5.814791      5.296874
  H      -0.980829     -3.024389      5.447702
  H      -0.180523     -3.802639      4.084436
  H       2.021115     -3.620088      5.229784
  H       1.262859     -2.037679      5.510338
  H       0.413241     -2.769094      7.703335
  H       2.072806     -3.393028      7.704009
  H       1.319717     -5.639263      7.253357
  H      -0.108045     -5.032212      8.115579
  H      -3.703628     -4.830404      6.717008
  H      -2.445763     -3.584504      6.741237
  N      -4.287368     -2.885252      5.027782
  N      -4.447134     -1.886072      5.893032
  H      -4.491455     -2.155371      6.889982
  H      -5.163682     -1.191392      5.636513
150
Coordinates from ORCA-job /scratch/magstr/orcajob__5658539-JMrG/orca E -6464.549766562783
  N      -3.322673     -3.353810      2.279688
  C      -3.907534     -4.010035      1.104925
  C      -3.468574     -5.462711      1.096250
  N      -3.816865     -6.081330      2.393514
  C      -5.144752     -6.726808      2.386174
  C      -5.715696     -6.608239      3.790062
  N      -5.801513     -5.195094      4.159668
  Mo     -3.946881     -4.302410      3.987569
  N      -2.411954     -5.419801      4.658368
  C      -1.729414     -6.211371      3.627661
  C      -2.767110     -7.010764      2.864158
  H      -0.986455     -6.905576      4.048368
  H      -1.182709     -5.549303      2.927815
  H      -3.229070     -7.734997      3.548958
  H      -2.332193     -7.567863      2.013946
  H      -6.686311     -7.120370      3.829303
  H      -5.062359     -7.158101      4.494395
  H      -5.793514     -6.179151      1.688430
  H      -5.063420     -7.775056      2.040113
  H      -3.577589     -3.550851      0.160180
  H      -5.015330     -3.953518      1.098202
  H      -2.376253     -5.494901      0.986754
  H      -3.915216     -6.034291      0.262302
  C      -4.104456      4.346175     -0.054826
  C      -4.205582      2.843587      0.198656
  C      -5.175026      2.495295      1.327900
  C      -5.316526      0.993429      1.575560
  N      -4.064392      0.326543      1.928888
  C      -3.611096      0.680128      3.271264
  C      -2.226459      0.102287      3.533195
  C      -2.141881     -1.409933      3.278275
  C      -2.909832     -1.931989      2.047583
  C      -2.009206     -1.843699      0.770370
  C      -0.899712     -2.931371      0.698461
  C       0.329767     -2.266710      0.033163
  C      -0.208843     -0.952446     -0.550687
  C      -1.250208     -0.531773      0.489862
  C      -4.216014     -1.123186      1.856427
  C      -9.879414      1.135381      5.950829
  C     -10.042366      0.893604      4.449251
  C      -9.935091     -0.577670      4.033332
  C      -8.533451     -1.152463      4.227905
  N      -8.427129     -2.569106      3.902867
  C      -8.677201     -2.833643      2.481220
  C      -8.169861     -4.235539      2.112994
  C      -8.197977     -5.138203      3.342587
  C      -7.160258     -4.661472      4.405888
  C      -7.709628     -4.993346      5.826221
  C      -6.808065     -4.545650      7.003565
  C      -7.042831     -5.563976      8.148333
  C      -8.215491     -6.440549      7.673535
  C      -8.029057     -6.463465      6.154315
  C      -7.125109     -3.113166      4.278337
  C      -3.170444     -1.332865     10.946431
  C      -3.461883     -2.754352     11.432565
  C      -2.724956     -3.853429     10.655459
  C      -3.166741     -3.950070      9.196123
  N      -2.402868     -4.905118      8.396609
  C      -2.683801     -6.290805      8.754821
  C      -1.774359     -7.231251      7.974682
  C      -1.918776     -7.003814      6.469843
  C      -1.796453     -5.522888      6.012339
  C      -0.309589     -5.045423      5.930934
  C      -0.137968     -3.739236      5.128054
  C       1.159933     -3.120381      5.648332
  C       1.065331     -3.377808      7.154382
  C       0.475183     -4.798126      7.262742
  C      -2.649307     -4.676882      6.973244
  H      -3.399525      4.573463     -0.867725
  H      -3.757571      4.875657      0.846214
  H      -5.082172      4.771333     -0.330737
  H      -3.213034      2.432918      0.441235
  H      -4.528650      2.329035     -0.723178
  H      -4.860685      3.009269      2.251999
  H      -6.177275      2.892654      1.092240
  H      -6.095092      0.815755      2.355478
  H      -5.688993      0.518829      0.652054
  H      -4.337985      0.306192      4.032778
  H      -3.576723      1.774658      3.368492
  H      -1.947717      0.296762      4.580971
  H      -1.509212      0.654712      2.909992
  H      -2.548809     -1.926566      4.152072
  H      -1.087444     -1.716292      3.202518
  H      -2.668736     -1.976730     -0.104401
  H      -1.248124     -3.796225      0.116962
  H      -0.664771     -3.309741      1.702954
  H       1.090845     -2.037947      0.795870
  H       0.808686     -2.910903     -0.717870
  H       0.573866     -0.196903     -0.713857
  H      -0.698539     -1.138346     -1.521765
  H      -0.715222     -0.194265      1.389407
  H      -1.912526      0.282125      0.169533
  H      -4.927358     -1.475770      2.638415
  H      -4.651906     -1.377357      0.877080
  H     -10.612133      0.546865      6.524560
  H      -8.877308      0.855400      6.306978
  H     -10.031072      2.195339      6.201133
  H     -11.023922      1.278181      4.128802
  H      -9.290063      1.482220      3.895854
  H     -10.225596     -0.668839      2.974963
  H     -10.652488     -1.185087      4.611718
  H      -7.814273     -0.546925      3.623018
  H      -8.232313     -1.038460      5.281208
  H      -9.758635     -2.755281      2.289663
  H      -8.175778     -2.067034      1.845609
  H      -8.776827     -4.651443      1.295449
  H      -7.134045     -4.176815      1.741065
  H      -8.031592     -6.183350      3.056209
  H      -9.201151     -5.102769      3.794024
  H      -8.664554     -4.439649      5.892930
  H      -5.758422     -4.549780      6.675839
  H      -7.045903     -3.520443      7.322521
  H      -7.241359     -5.079577      9.115066
  H      -6.147174     -6.190608      8.284861
  H      -9.176336     -5.959147      7.921215
  H      -8.219360     -7.440884      8.131156
  H      -8.902679     -6.849210      5.609165
  H      -7.168651     -7.107597      5.916468
  H      -6.839506     -2.673388      5.240426
  H      -6.343113     -2.825656      3.547710
  H      -3.542755     -1.159498      9.926363
  H      -3.644793     -0.585779     11.598830
  H      -2.087522     -1.135058     10.941170
  H      -4.548155     -2.945143     11.387688
  H      -3.185279     -2.832970     12.496075
  H      -1.638532     -3.663094     10.681845
  H      -2.888162     -4.816409     11.163998
  H      -3.034901     -2.965879      8.720383
  H      -4.259603     -4.176929      9.156459
  H      -3.752472     -6.541978      8.541924
  H      -2.528514     -6.421042      9.834784
  H      -0.733795     -7.081284      8.296290
  H      -2.036813     -8.274170      8.212495
  H      -2.924860     -7.338602      6.163997
  H      -1.193408     -7.631346      5.929534
  H       0.224572     -5.839678      5.385164
  H      -0.976169     -3.057408      5.336731
  H      -0.141143     -3.912284      4.044150
  H       2.031876     -3.649485      5.226962
  H       1.262427     -2.055674      5.390901
  H       0.366544     -2.651851      7.602415
  H       2.024659     -3.272686      7.681795
  H       1.279894     -5.541916      7.364764
  H      -0.173022     -4.879518      8.139900
  H      -3.715450     -4.886354      6.725399
  H      -2.487697     -3.611547      6.762253
  N      -4.285659     -2.889838      5.043817
  N      -4.470197     -1.909586      5.924638
  H      -4.532510     -2.218077      6.906004
  H      -5.242225     -1.273160      5.689598
150
Coordinates from ORCA-job /scratch/magstr/orcajob__5658539-JMrG/orca E -6464.550032326631
  N      -3.327231     -3.362124      2.279149
  C      -3.907878     -4.021575      1.101993
  C      -3.464459     -5.473312      1.094322
  N      -3.812926     -6.092059      2.392209
  C      -5.140379     -6.740488      2.383046
  C      -5.716424     -6.623397      3.785686
  N      -5.804288     -5.209435      4.154661
  Mo     -3.951106     -4.313561      3.986618
  N      -2.411333     -5.424964      4.655779
  C      -1.725007     -6.215697      3.626706
  C      -2.760435     -7.018792      2.862744
  H      -0.981031     -6.908030      4.049435
  H      -1.178682     -5.553573      2.926400
  H      -3.219926     -7.744731      3.547688
  H      -2.323268     -7.574485      2.012965
  H      -6.686725     -7.135847      3.821702
  H      -5.065021     -7.174653      4.490948
  H      -5.789257     -6.194568      1.683907
  H      -5.056782     -7.788530      2.036819
  H      -3.579198     -3.562106      0.157081
  H      -5.015861     -3.969696      1.092159
  H      -2.371693     -5.501445      0.986326
  H      -3.908013     -6.046341      0.259892
  C      -4.101863      4.340095     -0.038117
  C      -4.206165      2.837716      0.216269
  C      -5.181580      2.491527      1.341218
  C      -5.326100      0.989948      1.588758
  N      -4.075435      0.320071      1.942113
  C      -3.619315      0.672991      3.282666
  C      -2.236519      0.089968      3.544863
  C      -2.151432     -1.420955      3.282261
  C      -2.922419     -1.938295      2.051173
  C      -2.025753     -1.842637      0.772069
  C      -0.895737     -2.908510      0.708982
  C       0.310870     -2.230625      0.016031
  C      -0.258757     -0.931532     -0.574464
  C      -1.293235     -0.519485      0.476127
  C      -4.229685     -1.129664      1.868763
  C      -9.858438      1.164342      5.921738
  C     -10.018513      0.903801      4.422781
  C      -9.916380     -0.573298      4.024403
  C      -8.518140     -1.154133      4.227508
  N      -8.418584     -2.571776      3.902541
  C      -8.674248     -2.834956      2.480942
  C      -8.174453     -4.238905      2.111038
  C      -8.204874     -5.141917      3.340412
  C      -7.161834     -4.671289      4.402402
  C      -7.711751     -4.998916      5.823158
  C      -6.803312     -4.560119      6.998508
  C      -7.044014     -5.578155      8.142780
  C      -8.227921     -6.441506      7.671064
  C      -8.045607     -6.465905      6.151354
  C      -7.117321     -3.122965      4.275251
  C      -3.170314     -1.303308     10.920516
  C      -3.472814     -2.723495     11.402973
  C      -2.720990     -3.816516     10.634864
  C      -3.153535     -3.916610      9.174116
  N      -2.391755     -4.883080      8.387410
  C      -2.675965     -6.266302      8.754870
  C      -1.766308     -7.211612      7.981031
  C      -1.915750     -7.000449      6.474694
  C      -1.792156     -5.523846      6.007264
  C      -0.306432     -5.049227      5.915577
  C      -0.155737     -3.689558      5.202365
  C       1.160125     -3.112426      5.725816
  C       1.110135     -3.476762      7.213235
  C       0.517146     -4.900214      7.238021
  C      -2.635610     -4.663213      6.962970
  H      -3.392756      4.565479     -0.847984
  H      -3.758290      4.869959      0.864050
  H      -5.077838      4.766133     -0.318988
  H      -3.215113      2.426352      0.464094
  H      -4.525697      2.322769     -0.706592
  H      -4.871155      3.005686      2.266545
  H      -6.182133      2.889854      1.099982
  H      -6.104302      0.813423      2.369139
  H      -5.699361      0.515805      0.665399
  H      -4.349618      0.304453      4.044768
  H      -3.580332      1.767424      3.379078
  H      -1.959219      0.280262      4.594086
  H      -1.517537      0.644630      2.925896
  H      -2.555068     -1.945147      4.154244
  H      -1.096459     -1.724381      3.201201
  H      -2.683552     -1.997504     -0.100282
  H      -1.232645     -3.791436      0.147733
  H      -0.641640     -3.262892      1.717843
  H       1.080636     -1.981344      0.763762
  H       0.788033     -2.875241     -0.735783
  H       0.507962     -0.163713     -0.755639
  H      -0.758306     -1.135953     -1.536844
  H      -0.752256     -0.166414      1.366106
  H      -1.973360      0.280849      0.158576
  H      -4.937726     -1.482881      2.653298
  H      -4.670633     -1.381693      0.891180
  H     -10.592597      0.583048      6.501159
  H      -8.857282      0.889471      6.283606
  H     -10.011286      2.227359      6.158271
  H     -10.997951      1.288274      4.095592
  H      -9.262453      1.482343      3.863846
  H     -10.205349     -0.675206      2.966560
  H     -10.637743     -1.170535      4.608452
  H      -7.792772     -0.553038      3.625299
  H      -8.221824     -1.041480      5.282109
  H      -9.755898     -2.751934      2.291876
  H      -8.170245     -2.070726      1.844366
  H      -8.785377     -4.651669      1.294736
  H      -7.139056     -4.185399      1.737347
  H      -8.046141     -6.187260      3.051449
  H      -9.206769     -5.100328      3.794397
  H      -8.660772     -4.435214      5.892784
  H      -5.754753     -4.573782      6.667905
  H      -7.030129     -3.532995      7.318704
  H      -7.233764     -5.093413      9.111211
  H      -6.154228     -6.214188      8.274670
  H      -9.182732     -5.949527      7.921385
  H      -8.241385     -7.442068      8.128206
  H      -8.924646     -6.842344      5.608171
  H      -7.192637     -7.118927      5.911260
  H      -6.820367     -2.681795      5.233079
  H      -6.337932     -2.843316      3.539077
  H      -3.513131     -1.135340      9.888776
  H      -3.664762     -0.554390     11.555827
  H      -2.087195     -1.104248     10.944424
  H      -4.558350     -2.913947     11.339772
  H      -3.211890     -2.803709     12.470362
  H      -1.636457     -3.615519     10.667807
  H      -2.880386     -4.779925     11.143634
  H      -3.007899     -2.936277      8.693284
  H      -4.247741     -4.133320      9.127380
  H      -3.744972     -6.516601      8.542118
  H      -2.521710     -6.391135      9.835518
  H      -0.724932     -7.053566      8.297599
  H      -2.023629     -8.253069      8.231074
  H      -2.923946     -7.334226      6.174823
  H      -1.193185     -7.634037      5.937427
  H       0.207294     -5.803660      5.297732
  H      -0.983974     -3.024267      5.488557
  H      -0.193812     -3.781821      4.108522
  H       2.016076     -3.613762      5.241966
  H       1.259988     -2.032275      5.540890
  H       0.427378     -2.782869      7.733702
  H       2.085577     -3.412176      7.717154
  H       1.321950     -5.650664      7.261013
  H      -0.105550     -5.045041      8.125780
  H      -3.704200     -4.861147      6.717120
  H      -2.461457     -3.601266      6.744904
  N      -4.295509     -2.898637      5.046030
  N      -4.494567     -1.927922      5.925440
  H      -4.544041     -2.230691      6.905899
  H      -5.260185     -1.290799      5.685822
150
Coordinates from ORCA-job /scratch/magstr/orcajob__5658539-JMrG/orca E -6464.550231071669
  N      -3.320641     -3.364637      2.276516
  C      -3.911262     -4.025846      1.105812
  C      -3.474830     -5.479450      1.101495
  N      -3.817692     -6.091041      2.403949
  C      -5.146138     -6.736958      2.407870
  C      -5.710182     -6.610266      3.814516
  N      -5.796374     -5.194305      4.173418
  Mo     -3.943741     -4.300953      3.990704
  N      -2.406690     -5.415768      4.657996
  C      -1.725792     -6.211073      3.629541
  C      -2.764878     -7.016640      2.874750
  H      -0.979842     -6.901530      4.051701
  H      -1.183120     -5.551689      2.923749
  H      -3.222861     -7.738465      3.565084
  H      -2.332109     -7.577201      2.025907
  H      -6.679847     -7.123516      3.863716
  H      -5.051321     -7.153869      4.518657
  H      -5.798814     -6.193496      1.710332
  H      -5.067017     -7.787217      2.067340
  H      -3.585159     -3.571691      0.157454
  H      -5.018951     -3.968071      1.102593
  H      -2.382858     -5.513591      0.986987
  H      -3.926088     -6.054159      0.272280
  C      -4.125399      4.350106     -0.009366
  C      -4.219501      2.846005      0.238135
  C      -5.185409      2.488785      1.367663
  C      -5.323057      0.985276      1.606773
  N      -4.067714      0.317097      1.946026
  C      -3.600627      0.666284      3.284511
  C      -2.214738      0.084579      3.532227
  C      -2.134250     -1.426774      3.270379
  C      -2.913749     -1.942199      2.044499
  C      -2.025395     -1.850770      0.760123
  C      -0.918106     -2.937879      0.674515
  C       0.286667     -2.282866     -0.043989
  C      -0.263712     -0.961414     -0.604044
  C      -1.267490     -0.540665      0.472440
  C      -4.221621     -1.132229      1.869882
  C      -9.828347      1.174197      5.909449
  C     -10.027602      0.908285      4.416358
  C      -9.926433     -0.569135      4.020783
  C      -8.525321     -1.145544      4.215654
  N      -8.420310     -2.563583      3.892917
  C      -8.660609     -2.829392      2.468963
  C      -8.150550     -4.230840      2.103495
  C      -8.185891     -5.134904      3.331840
  C      -7.156886     -4.657760      4.404163
  C      -7.714074     -4.996095      5.818326
  C      -6.828762     -4.533716      7.002651
  C      -7.041261     -5.566014      8.139087
  C      -8.199200     -6.459561      7.659657
  C      -8.010997     -6.472165      6.140363
  C      -7.121433     -3.109406      4.280449
  C      -3.248218     -1.328013     10.967081
  C      -3.512553     -2.762924     11.427818
  C      -2.737171     -3.827511     10.642539
  C      -3.169122     -3.923254      9.180785
  N      -2.397654     -4.879982      8.390994
  C      -2.675603     -6.265873      8.753716
  C      -1.760332     -7.205372      7.979510
  C      -1.909961     -6.992060      6.473938
  C      -1.788486     -5.514547      6.009443
  C      -0.303599     -5.036401      5.919315
  C      -0.150615     -3.686511      5.188199
  C       1.168668     -3.108243      5.701418
  C       1.117188     -3.448820      7.194208
  C       0.514650     -4.867928      7.242755
  C      -2.636469     -4.657239      6.965131
  H      -3.422679      4.583825     -0.822476
  H      -3.779317      4.877564      0.893288
  H      -5.105492      4.772075     -0.282034
  H      -3.224494      2.438937      0.477156
  H      -4.541968      2.333667     -0.685206
  H      -4.870406      2.998333      2.294014
  H      -6.189208      2.885000      1.136321
  H      -6.095419      0.801382      2.391872
  H      -5.702239      0.516023      0.683166
  H      -4.322177      0.293178      4.051788
  H      -3.562594      1.760558      3.383809
  H      -1.926194      0.275080      4.578235
  H      -1.502258      0.638343      2.904864
  H      -2.534239     -1.948060      4.145736
  H      -1.080525     -1.733484      3.183567
  H      -2.693190     -1.981722     -0.108813
  H      -1.283995     -3.815203      0.123134
  H      -0.649298     -3.295393      1.678538
  H       1.083145     -2.063199      0.684821
  H       0.725830     -2.930479     -0.816154
  H       0.517628     -0.209514     -0.789499
  H      -0.786870     -1.139078     -1.559181
  H      -0.701009     -0.217092      1.358079
  H      -1.933610      0.281271      0.181840
  H      -4.925794     -1.487130      2.656948
  H      -4.667282     -1.381899      0.893722
  H     -10.544165      0.591875      6.510472
  H      -8.816462      0.903919      6.244927
  H      -9.978547      2.237400      6.146890
  H     -11.017772      1.285658      4.114095
  H      -9.290559      1.489719      3.835419
  H     -10.223060     -0.674150      2.965541
  H     -10.642381     -1.166430      4.611475
  H      -7.805546     -0.542264      3.608631
  H      -8.222942     -1.029394      5.268443
  H      -9.740567     -2.751818      2.269364
  H      -8.154491     -2.062663      1.837050
  H      -8.752673     -4.646449      1.282109
  H      -7.112790     -4.171783      1.737358
  H      -8.015926     -6.179085      3.044535
  H      -9.192597     -5.101686      3.775650
  H      -8.678232     -4.457638      5.876044
  H      -5.777780     -4.508465      6.680150
  H      -7.094267     -3.517295      7.327893
  H      -7.244378     -5.094085      9.111153
  H      -6.133358     -6.177681      8.266310
  H      -9.168176     -5.995408      7.909010
  H      -8.186472     -7.462071      8.112565
  H      -8.877303     -6.869461      5.591720
  H      -7.139811     -7.101591      5.900094
  H      -6.842783     -2.670678      5.244249
  H      -6.333046     -2.821103      3.557822
  H      -3.598734     -1.151440      9.939805
  H      -3.759472     -0.602392     11.616059
  H      -2.170644     -1.101229     10.991602
  H      -4.593191     -2.979717     11.365440
  H      -3.246700     -2.852451     12.493300
  H      -1.657736     -3.601050     10.676086
  H      -2.870674     -4.800633     11.140366
  H      -3.033837     -2.939421      8.704554
  H      -4.261290     -4.150725      9.132673
  H      -3.743598     -6.520614      8.538908
  H      -2.522895     -6.392394      9.834456
  H      -0.720027     -7.042489      8.297289
  H      -2.012659     -8.248479      8.227567
  H      -2.917493     -7.327500      6.173334
  H      -1.186244     -7.623243      5.935483
  H       0.215043     -5.797965      5.314261
  H      -0.975443     -3.013322      5.467566
  H      -0.191587     -3.793207      4.095555
  H       2.021734     -3.621259      5.224794
  H       1.274280     -2.031740      5.499888
  H       0.439705     -2.741785      7.703411
  H       2.093262     -3.382162      7.696609
  H       1.313884     -5.623476      7.284499
  H      -0.113844     -4.992067      8.129776
  H      -3.703951     -4.857423      6.715189
  H      -2.464509     -3.594194      6.749629
  N      -4.277176     -2.882156      5.035946
  N      -4.451537     -1.901211      5.916082
  H      -4.502244     -2.202544      6.898984
  H      -5.210488     -1.251243      5.680531
150
Coordinates from ORCA-job /scratch/magstr/orcajob__5658539-JMrG/orca E -6464.550333522290
  N      -3.315973     -3.366269      2.276444
  C      -3.903756     -4.024507      1.103199
  C      -3.468509     -5.478361      1.097534
  N      -3.814690     -6.092063      2.397646
  C      -5.142441     -6.738591      2.396415
  C      -5.709565     -6.616014      3.802167
  N      -5.798064     -5.201516      4.165565
  Mo     -3.947369     -4.304931      3.987260
  N      -2.410434     -5.418564      4.658383
  C      -1.726564     -6.211329      3.630057
  C      -2.762609     -7.016995      2.870892
  H      -0.980509     -6.901309      4.052588
  H      -1.183204     -5.549759      2.926857
  H      -3.221901     -7.740107      3.558919
  H      -2.326405     -7.576251      2.022910
  H      -6.678369     -7.131058      3.848408
  H      -5.050308     -7.159291      4.506070
  H      -5.793656     -6.193385      1.698951
  H      -5.062101     -7.787902      2.053187
  H      -3.573890     -3.568791      0.156784
  H      -5.011337     -3.965397      1.096567
  H      -2.376340     -5.513077      0.985143
  H      -3.918210     -6.050991      0.266093
  C      -4.139028      4.357260      0.006200
  C      -4.224405      2.851570      0.247197
  C      -5.197334      2.483314      1.367150
  C      -5.328670      0.977894      1.598070
  N      -4.072481      0.314207      1.942619
  C      -3.613788      0.663117      3.284185
  C      -2.226983      0.086600      3.537744
  C      -2.140582     -1.424420      3.277308
  C      -2.911429     -1.942275      2.046896
  C      -2.016647     -1.846357      0.766894
  C      -0.894722     -2.918645      0.688711
  C       0.300524     -2.253232     -0.037875
  C      -0.263446     -0.937005     -0.596500
  C      -1.275100     -0.527399      0.476979
  C      -4.220557     -1.135686      1.863014
  C      -9.766402      1.190544      5.899484
  C     -10.007469      0.908874      4.415530
  C      -9.922480     -0.573367      4.034857
  C      -8.520561     -1.153543      4.209919
  N      -8.423531     -2.573267      3.892688
  C      -8.677810     -2.844378      2.472175
  C      -8.168575     -4.246017      2.105883
  C      -8.192497     -5.147727      3.336279
  C      -7.158059     -4.665904      4.401254
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  C      -6.814077     -4.543808      6.999278
  C      -7.034474     -5.573000      8.136970
  C      -8.211728     -6.445348      7.667054
  C      -8.031020     -6.465156      6.147015
  C      -7.121783     -3.118968      4.268800
  C      -3.279814     -1.316922     10.943039
  C      -3.503369     -2.751383     11.425956
  C      -2.718759     -3.807472     10.638577
  C      -3.164434     -3.917539      9.182022
  N      -2.397102     -4.877902      8.392547
  C      -2.678404     -6.262064      8.759439
  C      -1.770356     -7.207316      7.984016
  C      -1.924194     -6.995848      6.478525
  C      -1.795932     -5.519494      6.011913
  C      -0.308541     -5.049234      5.927143
  C      -0.142711     -3.708557      5.183682
  C       1.182502     -3.139491      5.691925
  C       1.124672     -3.461586      7.188594
  C       0.502103     -4.871581      7.254038
  C      -2.640419     -4.658467      6.966933
  H      -3.431010      4.599079     -0.799892
  H      -3.804555      4.883719      0.913775
  H      -5.119737      4.773183     -0.273364
  H      -3.228548      2.450778      0.492966
  H      -4.535392      2.340511     -0.680746
  H      -4.893005      2.990343      2.298398
  H      -6.201482      2.874788      1.129412
  H      -6.105529      0.786462      2.376812
  H      -5.699262      0.511267      0.669638
  H      -4.337644      0.285831      4.047018
  H      -3.580430      1.757403      3.385076
  H      -1.943198      0.278951      4.584684
  H      -1.513858      0.641966      2.912436
  H      -2.543955     -1.946292      4.150382
  H      -1.085513     -1.728039      3.196986
  H      -2.678880     -1.988871     -0.104740
  H      -1.248881     -3.806630      0.147150
  H      -0.618921     -3.262548      1.695557
  H       1.100319     -2.025802      0.684509
  H       0.740018     -2.897680     -0.812478
  H       0.510514     -0.176865     -0.779073
  H      -0.782084     -1.118409     -1.553313
  H      -0.716486     -0.193222      1.363899
  H      -1.952011      0.284154      0.182561
  H      -4.930165     -1.493998      2.643470
  H      -4.657453     -1.385210      0.882776
  H     -10.465368      0.615273      6.526558
  H      -8.745369      0.923075      6.209190
  H      -9.909410      2.256337      6.129521
  H     -11.003942      1.286864      4.135640
  H      -9.284015      1.480396      3.808324
  H     -10.240247     -0.688942      2.986898
  H     -10.629445     -1.160089      4.646525
  H      -7.808441     -0.555490      3.589174
  H      -8.201651     -1.033183      5.257261
  H      -9.759819     -2.769166      2.283183
  H      -8.179349     -2.078735      1.832989
  H      -8.776866     -4.664435      1.290494
  H      -7.134069     -4.186070      1.730731
  H      -8.020710     -6.191922      3.049733
  H      -9.196438     -5.117104      3.786475
  H      -8.667118     -4.440974      5.881921
  H      -5.764263     -4.531895      6.672138
  H      -7.065671     -3.524289      7.325929
  H      -7.219639     -5.098566      9.111386
  H      -6.137270     -6.201621      8.254767
  H      -9.170357     -5.962179      7.920221
  H      -8.215374     -7.446751      8.122547
  H      -8.906180     -6.850043      5.603622
  H      -7.171224     -7.109105      5.905316
  H      -6.831717     -2.675501      5.227164
  H      -6.340870     -2.836133      3.535917
  H      -3.649525     -1.162270      9.918873
  H      -3.798465     -0.594963     11.590253
  H      -2.207731     -1.064581     10.948560
  H      -4.579773     -2.992897     11.386017
  H      -3.215798     -2.821788     12.487231
  H      -1.642885     -3.563513     10.659676
  H      -2.831644     -4.779946     11.142629
  H      -3.037773     -2.937022      8.696699
  H      -4.256052     -4.149782      9.146190
  H      -3.747725     -6.513261      8.549195
  H      -2.522215     -6.386724      9.839849
  H      -0.728260     -7.049039      8.297899
  H      -2.027213     -8.248569      8.235109
  H      -2.934594     -7.326284      6.181861
  H      -1.205756     -7.631478      5.938363
  H       0.210571     -5.819236      5.333305
  H      -0.960362     -3.023674      5.456185
  H      -0.184866     -3.826626      4.092896
  H       2.029995     -3.668257      5.222686
  H       1.301246     -2.066820      5.477838
  H       0.456784     -2.738866      7.688131
  H       2.101082     -3.402419      7.691217
  H       1.290041     -5.637668      7.313750
  H      -0.135047     -4.973311      8.137768
  H      -3.708908     -4.858292      6.720365
  H      -2.467327     -3.596383      6.748064
  N      -4.288353     -2.885649      5.031929
  N      -4.463123     -1.907431      5.917926
  H      -4.507450     -2.211213      6.901176
  H      -5.223862     -1.256030      5.688157
150
Coordinates from ORCA-job /scratch/magstr/orcajob__5658539-JMrG/orca E -6464.550421664822
  N      -3.324864     -3.368769      2.277669
  C      -3.915569     -4.026267      1.105261
  C      -3.479781     -5.480055      1.098164
  N      -3.818974     -6.093936      2.400211
  C      -5.144035     -6.746038      2.404899
  C      -5.706841     -6.624733      3.812839
  N      -5.799764     -5.210036      4.175831
  Mo     -3.954693     -4.305463      3.990521
  N      -2.410766     -5.412405      4.655986
  C      -1.726490     -6.202481      3.625973
  C      -2.761069     -7.013644      2.870220
  H      -0.975939     -6.888712      4.046617
  H      -1.188300     -5.538674      2.920893
  H      -3.214629     -7.738941      3.559726
  H      -2.324719     -7.570898      2.021066
  H      -6.673036     -7.143761      3.863286
  H      -5.042250     -7.164325      4.514526
  H      -5.799969     -6.203991      1.709394
  H      -5.060785     -7.795252      2.062081
  H      -3.588177     -3.570101      0.158214
  H      -5.023272     -3.967498      1.101043
  H      -2.388079     -5.514225      0.980608
  H      -3.932968     -6.052998      0.268956
  C      -4.111174      4.375105      0.051535
  C      -4.203329      2.868872      0.286181
  C      -5.168758      2.501212      1.412763
  C      -5.308663      0.995680      1.637131
  N      -4.054205      0.320274      1.964532
  C      -3.575442      0.662271      3.300553
  C      -2.192102      0.070250      3.536977
  C      -2.125702     -1.441338      3.275208
  C      -2.912902     -1.947058      2.050378
  C      -2.028255     -1.851860      0.764192
  C      -0.914617     -2.929968      0.671361
  C       0.269383     -2.274552     -0.082770
  C      -0.289885     -0.945880     -0.618080
  C      -1.281415     -0.536395      0.473814
  C      -4.216542     -1.128032      1.882684
  C      -9.784221      1.212959      5.835404
  C     -10.015086      0.902065      4.355641
  C      -9.926693     -0.587231      4.002801
  C      -8.525811     -1.164914      4.194336
  N      -8.427587     -2.587164      3.887659
  C      -8.680220     -2.866518      2.468381
  C      -8.171625     -4.270341      2.111064
  C      -8.195668     -5.164079      3.347197
  C      -7.161047     -4.675711      4.409415
  C      -7.714075     -4.994093      5.831024
  C      -6.818898     -4.526792      7.006326
  C      -7.029295     -5.549749      8.151351
  C      -8.206166     -6.428282      7.692930
  C      -8.027356     -6.462401      6.172964
  C      -7.125085     -3.130088      4.267304
  C      -3.342121     -1.334021     10.953151
  C      -3.521283     -2.775716     11.432435
  C      -2.710900     -3.805750     10.636948
  C      -3.161866     -3.922457      9.182738
  N      -2.389390     -4.876467      8.390232
  C      -2.662014     -6.263011      8.755244
  C      -1.750292     -7.201910      7.976334
  C      -1.909719     -6.988985      6.471652
  C      -1.792709     -5.511144      6.007368
  C      -0.308934     -5.030471      5.917773
  C      -0.154001     -3.684786      5.181454
  C       1.180588     -3.123485      5.673246
  C       1.141615     -3.450461      7.169607
  C       0.508846     -4.855981      7.240675
  C      -2.640061     -4.657399      6.965913
  H      -3.408798      4.616521     -0.759482
  H      -3.765661      4.895302      0.958499
  H      -5.091726      4.798062     -0.217482
  H      -3.207659      2.461207      0.520943
  H      -4.525518      2.364145     -0.641320
  H      -4.853367      3.001565      2.343836
  H      -6.172268      2.900400      1.185623
  H      -6.078457      0.805890      2.423382
  H      -5.692825      0.536566      0.710520
  H      -4.294720      0.292621      4.071613
  H      -3.528691      1.755926      3.402233
  H      -1.893120      0.260030      4.580106
  H      -1.480870      0.617361      2.902330
  H      -2.527511     -1.960305      4.150757
  H      -1.074977     -1.756753      3.185498
  H      -2.698522     -1.985958     -0.102745
  H      -1.283018     -3.820903      0.144560
  H      -0.620243     -3.267541      1.675115
  H       1.092406     -2.065075      0.618534
  H       0.678040     -2.918873     -0.874080
  H       0.489369     -0.192289     -0.804659
  H      -0.824977     -1.110834     -1.568654
  H      -0.707683     -0.212764      1.355201
  H      -1.957060      0.281965      0.196109
  H      -4.921481     -1.481758      2.669271
  H      -4.665948     -1.370510      0.906386
  H     -10.483236      0.645173      6.469151
  H      -8.763714      0.958554      6.156247
  H      -9.935803      2.281800      6.044442
  H     -11.009989      1.273730      4.062254
  H      -9.288071      1.462529      3.742552
  H     -10.239335     -0.721986      2.955601
  H     -10.636315     -1.163167      4.621421
  H      -7.808497     -0.571851      3.574571
  H      -8.216102     -1.037048      5.243271
  H      -9.761903     -2.791812      2.277310
  H      -8.179800     -2.105048      1.825949
  H      -8.780618     -4.693750      1.298804
  H      -7.137368     -4.213236      1.734812
  H      -8.024317     -6.209744      3.066740
  H      -9.199672     -5.130168      3.797014
  H      -8.671333     -4.443568      5.887349
  H      -5.769339     -4.507416      6.679030
  H      -7.079829     -3.507430      7.325771
  H      -7.209277     -5.070462      9.124325
  H      -6.129587     -6.175379      8.266841
  H      -9.165051     -5.944092      7.942954
  H      -8.207277     -7.425170      8.158093
  H      -8.901422     -6.855949      5.634175
  H      -7.165584     -7.105547      5.937298
  H      -6.832135     -2.679446      5.221465
  H      -6.345133     -2.853001      3.531090
  H      -3.715776     -1.188663      9.928941
  H      -3.883263     -0.629935     11.601565
  H      -2.278546     -1.048299     10.960340
  H      -4.590338     -3.048140     11.397232
  H      -3.225834     -2.841094     12.491819
  H      -1.642183     -3.532197     10.653417
  H      -2.794395     -4.782949     11.137303
  H      -3.047221     -2.941119      8.696060
  H      -4.251107     -4.165444      9.151908
  H      -3.730274     -6.519537      8.546036
  H      -2.503510     -6.389155      9.835056
  H      -0.708410     -7.038368      8.287722
  H      -2.000823     -8.244775      8.226996
  H      -2.918871     -7.325453      6.177392
  H      -1.188861     -7.618692      5.927915
  H       0.212216     -5.792854      5.316048
  H      -0.964832     -2.999787      5.473598
  H      -0.214311     -3.793796      4.090423
  H       2.018583     -3.655190      5.190578
  H       1.302012     -2.050841      5.461289
  H       0.486574     -2.723964      7.680160
  H       2.125403     -3.400156      7.658378
  H       1.291202     -5.627830      7.298522
  H      -0.125481     -4.951071      8.127026
  H      -3.708011     -4.865091      6.723301
  H      -2.475339     -3.594083      6.747340
  N      -4.299185     -2.883908      5.032733
  N      -4.476603     -1.913565      5.925021
  H      -4.520249     -2.225192      6.904714
  H      -5.241986     -1.267942      5.700830
150
Coordinates from ORCA-job /scratch/magstr/orcajob__5658539-JMrG/orca E -6464.550518131541
  N      -3.306713     -3.371609      2.273765
  C      -3.900435     -4.029974      1.103189
  C      -3.471659     -5.485952      1.099366
  N      -3.812107     -6.094817      2.403396
  C      -5.139034     -6.743252      2.411258
  C      -5.699324     -6.618021      3.819962
  N      -5.788569     -5.202247      4.180616
  Mo     -3.943202     -4.302252      3.989226
  N      -2.400379     -5.409611      4.656198
  C      -1.718732     -6.204173      3.628026
  C      -2.756122     -7.015527      2.875963
  H      -0.969098     -6.890740      4.050055
  H      -1.180030     -5.543596      2.920262
  H      -3.210827     -7.737225      3.568570
  H      -2.321745     -7.577019      2.028595
  H      -6.666539     -7.134886      3.873381
  H      -5.034371     -7.157296      4.521480
  H      -5.794484     -6.200177      1.716086
  H      -5.059601     -7.793264      2.069891
  H      -3.570610     -3.577701      0.154981
  H      -5.007864     -3.965708      1.097842
  H      -2.380242     -5.525698      0.980236
  H      -3.928735     -6.058761      0.272253
  C      -4.153033      4.371452      0.055213
  C      -4.227453      2.863787      0.287370
  C      -5.200317      2.481940      1.402832
  C      -5.325546      0.974466      1.622248
  N      -4.066551      0.310469      1.955283
  C      -3.596811      0.655760      3.293310
  C      -2.208880      0.076971      3.534903
  C      -2.124784     -1.433180      3.270269
  C      -2.905636     -1.947265      2.044248
  C      -2.021521     -1.847950      0.757606
  C      -0.899650     -2.916104      0.662509
  C       0.267473     -2.258045     -0.117074
  C      -0.303069     -0.928566     -0.639272
  C      -1.284884     -0.527392      0.464000
  C      -4.215525     -1.139291      1.871258
  C      -9.782288      1.229216      5.834128
  C     -10.009130      0.913086      4.354788
  C      -9.917076     -0.577193      4.005916
  C      -8.516093     -1.153873      4.201728
  N      -8.417003     -2.576294      3.894257
  C      -8.671629     -2.854977      2.474940
  C      -8.163646     -4.258710      2.116069
  C      -8.184858     -5.152664      3.352247
  C      -7.149255     -4.664058      4.413430
  C      -7.703895     -4.980610      5.834666
  C      -6.812340     -4.507291      7.010586
  C      -7.014038     -5.533654      8.153964
  C      -8.189979     -6.414717      7.698772
  C      -8.013513     -6.449327      6.178419
  C      -7.112707     -3.118644      4.270520
  C      -3.383414     -1.341786     10.960866
  C      -3.553767     -2.787620     11.430788
  C      -2.728651     -3.806914     10.636413
  C      -3.170948     -3.922526      9.179507
  N      -2.397558     -4.879639      8.390957
  C      -2.682201     -6.265293      8.750855
  C      -1.770584     -7.208628      7.977298
  C      -1.919690     -6.992895      6.471908
  C      -1.789604     -5.515342      6.010443
  C      -0.301786     -5.046142      5.927783
  C      -0.133710     -3.697268      5.202009
  C       1.214209     -3.162293      5.686581
  C       1.181039     -3.497520      7.181568
  C       0.517805     -4.889655      7.251807
  C      -2.636968     -4.656691      6.965002
  H      -3.444980      4.623159     -0.747765
  H      -3.824548      4.895325      0.966444
  H      -5.136215      4.781431     -0.224274
  H      -3.228793      2.469505      0.532364
  H      -4.532596      2.355746     -0.644111
  H      -4.901248      2.983986      2.338367
  H      -6.206033      2.869678      1.165589
  H      -6.098019      0.774723      2.403444
  H      -5.699562      0.513745      0.692236
  H      -4.316322      0.278955      4.060861
  H      -3.560935      1.749750      3.396217
  H      -1.916237      0.268379      4.579663
  H      -1.500697      0.632676      2.904482
  H      -2.520130     -1.959112      4.144815
  H      -1.070254     -1.735315      3.180477
  H      -2.691657     -1.987944     -0.108898
  H      -1.265320     -3.818350      0.153450
  H      -0.587049     -3.237004      1.666379
  H       1.107556     -2.050766      0.564182
  H       0.657347     -2.900623     -0.919292
  H       0.471801     -0.171629     -0.830509
  H      -0.847915     -1.090269     -1.584831
  H      -0.705320     -0.202222      1.341180
  H      -1.968561      0.287531      0.195655
  H      -4.921529     -1.499950      2.653661
  H      -4.658106     -1.384460      0.892343
  H     -10.479911      0.659923      6.468235
  H      -8.761410      0.980988      6.157916
  H      -9.939717      2.297933      6.039686
  H     -11.004305      1.281738      4.058403
  H      -9.281831      1.473199      3.741675
  H     -10.226826     -0.714633      2.958183
  H     -10.627578     -1.152864      4.623816
  H      -7.797046     -0.560659      3.584118
  H      -8.209785     -1.026419      5.251637
  H      -9.753608     -2.780589      2.285282
  H      -8.171651     -2.093032      1.832746
  H      -8.775064     -4.682141      1.305568
  H      -7.130579     -4.201685      1.736664
  H      -8.013420     -6.198130      3.071131
  H      -9.188196     -5.119303      3.803652
  H      -8.662799     -4.432660      5.887555
  H      -5.762778     -4.477910      6.684173
  H      -7.082491     -3.490762      7.331392
  H      -7.189584     -5.057679      9.129452
  H      -6.112219     -6.157325      8.262566
  H      -9.149413     -5.932185      7.950169
  H      -8.188149     -7.411393      8.164528
  H      -8.887514     -6.845313      5.641250
  H      -7.150685     -7.090956      5.942000
  H      -6.814438     -2.666589      5.222388
  H      -6.335723     -2.842793      3.530674
  H      -3.745986     -1.195240      9.932607
  H      -3.939499     -0.646268     11.605989
  H      -2.323070     -1.045074     10.982903
  H      -4.620133     -3.068804     11.384873
  H      -3.266636     -2.856025     12.492309
  H      -1.662382     -3.524567     10.660129
  H      -2.807135     -4.786768     11.132417
  H      -3.049913     -2.941323      8.693970
  H      -4.260678     -4.161784      9.141603
  H      -3.750062     -6.514230      8.531686
  H      -2.533882     -6.395235      9.831716
  H      -0.729698     -7.051417      8.295422
  H      -2.028905     -8.250192      8.225701
  H      -2.929531     -7.321750      6.171375
  H      -1.200238     -7.626816      5.931040
  H       0.214174     -5.807041      5.319538
  H      -0.930203     -3.001755      5.508954
  H      -0.206680     -3.795713      4.111008
  H       2.038381     -3.706439      5.193922
  H       1.353007     -2.090622      5.479941
  H       0.546537     -2.759474      7.701068
  H       2.169886     -3.471131      7.661920
  H       1.282683     -5.678765      7.310824
  H      -0.120456     -4.971176      8.136735
  H      -3.704883     -4.856218      6.715201
  H      -2.462598     -3.594397      6.748737
  N      -4.280876     -2.875083      5.027095
  N      -4.453000     -1.912631      5.925586
  H      -4.494665     -2.230270      6.902497
  H      -5.216699     -1.264701      5.708021
150
Coordinates from ORCA-job /scratch/magstr/orcajob__5658539-JMrG/orca E -6464.550604227557
  N      -3.301906     -3.377361      2.270406
  C      -3.893048     -4.034464      1.098435
  C      -3.468003     -5.491435      1.097535
  N      -3.814582     -6.098533      2.400727
  C      -5.141689     -6.745910      2.404703
  C      -5.704741     -6.621008      3.812248
  N      -5.794595     -5.205600      4.173188
  Mo     -3.951157     -4.304284      3.983986
  N      -2.407913     -5.406988      4.655461
  C      -1.725225     -6.205499      3.631305
  C      -2.760793     -7.018566      2.878957
  H      -0.976856     -6.891067      4.057098
  H      -1.184562     -5.547285      2.922854
  H      -3.217741     -7.738204      3.572212
  H      -2.324133     -7.582705      2.034415
  H      -6.672135     -7.138033      3.864426
  H      -5.040684     -7.159525      4.515156
  H      -5.794920     -6.201753      1.708271
  H      -5.062441     -7.795907      2.063089
  H      -3.558295     -3.583731      0.151186
  H      -5.000402     -3.967559      1.088884
  H      -2.376183     -5.533863      0.982422
  H      -3.923129     -6.063852      0.268996
  C      -4.143629      4.378723      0.080105
  C      -4.215235      2.869471      0.302808
  C      -5.194431      2.478360      1.409478
  C      -5.317400      0.969376      1.619117
  N      -4.058908      0.305785      1.954807
  C      -3.594175      0.647596      3.295649
  C      -2.207148      0.068296      3.541043
  C      -2.121483     -1.441371      3.273598
  C      -2.898997     -1.953130      2.044375
  C      -2.009651     -1.852222      0.761835
  C      -0.899768     -2.930788      0.658978
  C       0.268930     -2.283213     -0.127761
  C      -0.282791     -0.935950     -0.625711
  C      -1.256623     -0.537257      0.485099
  C      -4.207474     -1.143798      1.866435
  C      -9.762727      1.203801      5.881865
  C     -10.012460      0.906656      4.402451
  C      -9.925637     -0.578990      4.034476
  C      -8.523962     -1.159073      4.214329
  N      -8.427683     -2.579989      3.898083
  C      -8.682465     -2.851130      2.476993
  C      -8.170695     -4.251437      2.108521
  C      -8.188586     -5.154583      3.338203
  C      -7.156442     -4.669253      4.404159
  C      -7.713203     -4.997526      5.821494
  C      -6.822232     -4.535247      7.002454
  C      -7.018681     -5.576163      8.132979
  C      -8.196537     -6.451131      7.671807
  C      -8.023848     -6.469300      6.150536
  C      -7.122830     -3.123198      4.270184
  C      -3.404534     -1.295975     10.934944
  C      -3.556576     -2.740291     11.415833
  C      -2.727302     -3.757729     10.623170
  C      -3.176159     -3.887415      9.169253
  N      -2.401917     -4.848703      8.386279
  C      -2.684086     -6.231860      8.758387
  C      -1.774278     -7.181349      7.990165
  C      -1.929616     -6.978511      6.483680
  C      -1.797594     -5.504978      6.010206
  C      -0.308902     -5.039019      5.924828
  C      -0.134502     -3.692658      5.196194
  C       1.224352     -3.173680      5.667904
  C       1.200215     -3.504107      7.164327
  C       0.513881     -4.884840      7.246939
  C      -2.643640     -4.638030      6.958319
  H      -3.431150      4.637246     -0.716839
  H      -3.822382      4.898215      0.996462
  H      -5.126176      4.787653     -0.203245
  H      -3.216879      2.476531      0.551401
  H      -4.512960      2.366224     -0.633699
  H      -4.903661      2.975958      2.350001
  H      -6.199683      2.864459      1.167442
  H      -6.093805      0.763396      2.394941
  H      -5.685602      0.513317      0.684422
  H      -4.316485      0.268838      4.059475
  H      -3.558533      1.741374      3.401259
  H      -1.918521      0.257975      4.587255
  H      -1.496666      0.625290      2.914298
  H      -2.517705     -1.969873      4.146155
  H      -1.066341     -1.742165      3.185540
  H      -2.678444     -1.975081     -0.108560
  H      -1.275792     -3.830749      0.153508
  H      -0.582779     -3.253463      1.661149
  H       1.123478     -2.103114      0.543139
  H       0.634482     -2.921542     -0.944808
  H       0.503700     -0.188400     -0.806112
  H      -0.832091     -1.072838     -1.572566
  H      -0.672402     -0.231594      1.366461
  H      -1.930729      0.289892      0.229712
  H      -4.917933     -1.505822      2.644185
  H      -4.645095     -1.386403      0.884566
  H     -10.451554      0.627592      6.519427
  H      -8.737234      0.949802      6.187025
  H      -9.915101      2.270176      6.103080
  H     -11.012016      1.278796      4.125756
  H      -9.294411      1.474236      3.785250
  H     -10.242660     -0.702907      2.987309
  H     -10.632812     -1.161377      4.649986
  H      -7.809197     -0.563300      3.594262
  H      -8.208178     -1.037588      5.262316
  H      -9.764689     -2.778801      2.288505
  H      -8.185158     -2.083548      1.839395
  H      -8.781596     -4.671158      1.295673
  H      -7.138251     -4.189085      1.728192
  H      -8.012020     -6.197352      3.049654
  H      -9.192517     -5.129320      3.788703
  H      -8.671414     -4.448911      5.877798
  H      -5.772718     -4.497205      6.676737
  H      -7.096987     -3.524059      7.336137
  H      -7.187886     -5.113312      9.115925
  H      -6.116553     -6.201834      8.227825
  H      -9.154989     -5.970624      7.930955
  H      -8.194175     -7.452835      8.126738
  H      -8.899464     -6.858556      5.611021
  H      -7.162226     -7.109494      5.905053
  H      -6.824890     -2.676244      5.224505
  H      -6.346860     -2.840918      3.531855
  H      -3.775711     -1.160146      9.908332
  H      -3.963143     -0.601662     11.579238
  H      -2.347259     -0.988031     10.947538
  H      -4.620325     -3.032557     11.378854
  H      -3.261980     -2.798031     12.475981
  H      -1.663079     -3.467545     10.639846
  H      -2.795840     -4.735013     11.125900
  H      -3.061607     -2.909909      8.674823
  H      -4.264826     -4.132301      9.137884
  H      -3.752329     -6.483413      8.544545
  H      -2.532725     -6.352398      9.840018
  H      -0.732253     -7.020711      8.303017
  H      -2.031250     -8.220712      8.249045
  H      -2.941546     -7.307628      6.190429
  H      -1.213998     -7.618321      5.944581
  H       0.204422     -5.802060      5.316773
  H      -0.919612     -2.986736      5.510143
  H      -0.218599     -3.791453      4.105838
  H       2.036652     -3.730186      5.169305
  H       1.375854     -2.104550      5.457104
  H       0.583846     -2.753452      7.687201
  H       2.194215     -3.492659      7.634556
  H       1.264622     -5.686755      7.313145
  H      -0.126585     -4.948152      8.132029
  H      -3.711859     -4.840658      6.712195
  H      -2.469415     -3.577725      6.731806
  N      -4.292594     -2.872089      5.012991
  N      -4.458994     -1.913738      5.917293
  H      -4.455707     -2.225036      6.897605
  H      -5.235166     -1.272491      5.721872
150
Coordinates from ORCA-job /scratch/magstr/orcajob__5658539-JMrG/orca E -6464.550686718713
  N      -3.296513     -3.377463      2.270686
  C      -3.893236     -4.033390      1.101595
  C      -3.470941     -5.491016      1.101099
  N      -3.815295     -6.096708      2.405331
  C      -5.141393     -6.744937      2.413397
  C      -5.699925     -6.618770      3.822513
  N      -5.791007     -5.203092      4.182293
  Mo     -3.950353     -4.298233      3.987352
  N      -2.406735     -5.400378      4.657766
  C      -1.724440     -6.199262      3.633974
  C      -2.760033     -7.014340      2.884118
  H      -0.974846     -6.883424      4.059771
  H      -1.185594     -5.541201      2.923957
  H      -3.215553     -7.733322      3.578929
  H      -2.323592     -7.579520      2.040139
  H      -6.666117     -7.137242      3.879131
  H      -5.032630     -7.154636      4.524277
  H      -5.796862     -6.202023      1.718036
  H      -5.062330     -7.795398      2.073043
  H      -3.560126     -3.583914      0.153110
  H      -5.000682     -3.964539      1.095938
  H      -2.379452     -5.535542      0.983504
  H      -3.928830     -6.063411      0.273988
  C      -4.145974      4.385028      0.097343
  C      -4.218300      2.875358      0.316450
  C      -5.185946      2.483132      1.432669
  C      -5.309141      0.973942      1.640067
  N      -4.048623      0.308129      1.963058
  C      -3.571289      0.648208      3.300309
  C      -2.183510      0.065692      3.532761
  C      -2.105266     -1.444459      3.266375
  C      -2.892943     -1.953553      2.042896
  C      -2.012842     -1.851965      0.753626
  C      -0.896896     -2.922837      0.645343
  C       0.254002     -2.275798     -0.168777
  C      -0.308032     -0.928365     -0.655239
  C      -1.268094     -0.534115      0.468658
  C      -4.201115     -1.141153      1.876336
  C      -9.787963      1.190110      5.863756
  C     -10.030031      0.894539      4.382854
  C      -9.935631     -0.589839      4.012906
  C      -8.532697     -1.164523      4.198604
  N      -8.430585     -2.585912      3.886631
  C      -8.677113     -2.862166      2.465025
  C      -8.159978     -4.262397      2.104057
  C      -8.181840     -5.160701      3.337053
  C      -7.155379     -4.669104      4.405935
  C      -7.716474     -4.992207      5.822737
  C      -6.833518     -4.516979      7.004691
  C      -7.027247     -5.552760      8.139982
  C      -8.199749     -6.435532      7.680777
  C      -8.020609     -6.463346      6.160371
  C      -7.125836     -3.123779      4.266368
  C      -3.416212     -1.305041     10.950204
  C      -3.560480     -2.751134     11.428227
  C      -2.731062     -3.765315     10.631354
  C      -3.176938     -3.886856      9.175736
  N      -2.402924     -4.846482      8.390366
  C      -2.688742     -6.229619      8.759503
  C      -1.780968     -7.180339      7.990624
  C      -1.935275     -6.974397      6.484575
  C      -1.798098     -5.500618      6.013467
  C      -0.307707     -5.040901      5.931635
  C      -0.120531     -3.699008      5.199397
  C       1.248885     -3.199870      5.661808
  C       1.227705     -3.522878      7.159917
  C       0.511943     -4.888335      7.255655
  C      -2.642126     -4.632436      6.962103
  H      -3.442113      4.644480     -0.706886
  H      -3.813163      4.901223      1.011403
  H      -5.130740      4.796971     -0.173537
  H      -3.218038      2.479447      0.552277
  H      -4.527571      2.375576     -0.618168
  H      -4.884545      2.978096      2.371221
  H      -6.193188      2.871272      1.202425
  H      -6.079023      0.767560      2.422263
  H      -5.686380      0.520342      0.707770
  H      -4.286699      0.270048      4.070505
  H      -3.532298      1.741869      3.406031
  H      -1.884203      0.255367      4.575893
  H      -1.477514      0.619788      2.898411
  H      -2.497097     -1.970201      4.142453
  H      -1.051846     -1.749461      3.171250
  H      -2.686762     -1.980956     -0.112070
  H      -1.272186     -3.833404      0.158960
  H      -0.559776     -3.227943      1.646624
  H       1.125452     -2.097721      0.480316
  H       0.598783     -2.914316     -0.994705
  H       0.474460     -0.178893     -0.844545
  H      -0.869790     -1.064155     -1.594804
  H      -0.674417     -0.228250      1.343606
  H      -1.948249      0.291121      0.223205
  H      -4.905136     -1.500773      2.661084
  H      -4.648131     -1.383014      0.898674
  H     -10.477955      0.611085      6.497414
  H      -8.763146      0.938361      6.173325
  H      -9.944091      2.255728      6.085887
  H     -11.029835      1.262976      4.102293
  H      -9.311654      1.466130      3.769782
  H     -10.247116     -0.713223      2.964035
  H     -10.643505     -1.176120      4.623902
  H      -7.818055     -0.568149      3.579261
  H      -8.220454     -1.039029      5.247287
  H      -9.758440     -2.793290      2.270617
  H      -8.178426     -2.095434      1.827569
  H      -8.765917     -4.686675      1.289902
  H      -7.125832     -4.198807      1.728392
  H      -8.002056     -6.204131      3.053367
  H      -9.187984     -5.135695      3.782496
  H      -8.677690     -4.448343      5.871169
  H      -5.782791     -4.472238      6.683665
  H      -7.117964     -3.506245      7.331739
  H      -7.199581     -5.085935      9.120465
  H      -6.122482     -6.174049      8.239145
  H      -9.161130     -5.957053      7.932712
  H      -8.195255     -7.434006      8.142617
  H      -8.891726     -6.860944      5.619737
  H      -7.154604     -7.100658      5.923301
  H      -6.835116     -2.673389      5.221286
  H      -6.347003     -2.840257      3.531561
  H      -3.794601     -1.167547      9.926625
  H      -3.972858     -0.614465     11.600074
  H      -2.360183     -0.993166     10.956932
  H      -4.623254     -3.047308     11.393985
  H      -3.262648     -2.809811     12.487381
  H      -1.666248     -3.477953     10.652131
  H      -2.802651     -4.745276     11.128478
  H      -3.058945     -2.907234      8.686474
  H      -4.266040     -4.129452      9.140409
  H      -3.757378     -6.478085      8.544243
  H      -2.538896     -6.352129      9.841156
  H      -0.738730     -7.023355      8.304359
  H      -2.041192     -8.219302      8.247629
  H      -2.948040     -7.300137      6.190499
  H      -1.221623     -7.615494      5.944487
  H       0.204146     -5.808281      5.327603
  H      -0.893402     -2.980477      5.516166
  H      -0.212700     -3.800001      4.110117
  H       2.049031     -3.771507      5.160779
  H       1.416529     -2.134300      5.445679
  H       0.631795     -2.756389      7.682898
  H       2.225038     -3.530118      7.622998
  H       1.243511     -5.706207      7.337172
  H      -0.135956     -4.926220      8.136966
  H      -3.710708     -4.831461      6.714292
  H      -2.463288     -3.572630      6.737013
  N      -4.295539     -2.861263      5.003798
  N      -4.452942     -1.904696      5.913467
  H      -4.457830     -2.221677      6.892637
  H      -5.221848     -1.253984      5.718124
150
Coordinates from ORCA-job /scratch/magstr/orcajob__5658539-JMrG/orca E -6464.550751412818
  N      -3.293270     -3.376674      2.274743
  C      -3.888481     -4.027259      1.101855
  C      -3.471791     -5.486461      1.097307
  N      -3.820477     -6.095873      2.398897
  C      -5.147335     -6.742410      2.404112
  C      -5.704841     -6.621900      3.814242
  N      -5.794967     -5.207356      4.180987
  Mo     -3.955727     -4.302166      3.987044
  N      -2.411181     -5.405325      4.653017
  C      -1.730590     -6.204320      3.628074
  C      -2.767323     -7.016368      2.876864
  H      -0.982634     -6.890722      4.053217
  H      -1.190265     -5.546641      2.918859
  H      -3.224287     -7.735681      3.570375
  H      -2.331471     -7.581025      2.032175
  H      -6.671128     -7.140143      3.869396
  H      -5.037567     -7.161031      4.513426
  H      -5.802347     -6.195456      1.711424
  H      -5.070065     -7.791585      2.059239
  H      -3.550990     -3.575561      0.155958
  H      -4.995839     -3.954900      1.092466
  H      -2.380186     -5.534419      0.981485
  H      -3.930260     -6.054444      0.267455
  C      -4.141780      4.390984      0.112498
  C      -4.211381      2.880364      0.326315
  C      -5.189476      2.481338      1.430923
  C      -5.310073      0.971020      1.632442
  N      -4.050943      0.307997      1.966422
  C      -3.587766      0.646204      3.309283
  C      -2.200538      0.066972      3.553610
  C      -2.116529     -1.442882      3.287046
  C      -2.890538     -1.951619      2.054368
  C      -1.996788     -1.846506      0.774742
  C      -0.885252     -2.921610      0.671074
  C       0.270693     -2.280307     -0.141366
  C      -0.275905     -0.920669     -0.612889
  C      -1.240510     -0.531207      0.508615
  C      -4.198608     -1.141652      1.874687
  C      -9.819414      1.178860      5.862876
  C     -10.045237      0.884128      4.379087
  C      -9.945220     -0.599789      4.008372
  C      -8.541370     -1.171035      4.197295
  N      -8.437178     -2.592678      3.887700
  C      -8.688369     -2.871403      2.467548
  C      -8.171406     -4.272093      2.108068
  C      -8.189321     -5.167440      3.343398
  C      -7.159204     -4.673521      4.407890
  C      -7.714762     -4.989400      5.828699
  C      -6.826633     -4.507183      7.004164
  C      -7.017992     -5.534773      8.147287
  C      -8.193599     -6.418733      7.698310
  C      -8.019026     -6.457960      6.177517
  C      -7.130096     -3.128340      4.262951
  C      -3.412649     -1.286611     10.914103
  C      -3.559281     -2.727498     11.407221
  C      -2.733654     -3.751917     10.619758
  C      -3.177830     -3.879300      9.164274
  N      -2.404001     -4.841833      8.382300
  C      -2.689430     -6.223966      8.755700
  C      -1.781472     -7.177320      7.989822
  C      -1.936452     -6.975740      6.483001
  C      -1.799538     -5.503401      6.007372
  C      -0.308784     -5.045846      5.920211
  C      -0.116490     -3.711489      5.176281
  C       1.266319     -3.229424      5.616903
  C       1.260297     -3.537090      7.118599
  C       0.512530     -4.883904      7.242013
  C      -2.642204     -4.631468      6.953639
  H      -3.430617      4.655209     -0.683786
  H      -3.819923      4.905495      1.031480
  H      -5.125147      4.800586     -0.167112
  H      -3.212320      2.487086      0.571465
  H      -4.508947      2.382365     -0.613108
  H      -4.899708      2.974256      2.374255
  H      -6.195501      2.867059      1.191262
  H      -6.087399      0.759951      2.406127
  H      -5.676336      0.519075      0.694953
  H      -4.309042      0.263782      4.071638
  H      -3.552769      1.739741      3.417987
  H      -1.910923      0.256853      4.599411
  H      -1.490315      0.622915      2.925422
  H      -2.516618     -1.970003      4.158747
  H      -1.061511     -1.746068      3.203147
  H      -2.662124     -1.965508     -0.099030
  H      -1.260406     -3.833243      0.186537
  H      -0.550524     -3.223398      1.674409
  H       1.148533     -2.122577      0.504337
  H       0.602391     -2.914314     -0.976203
  H       0.515066     -0.176415     -0.787132
  H      -0.832409     -1.038867     -1.557891
  H      -0.651435     -0.239889      1.391683
  H      -1.912578      0.301826      0.267190
  H      -4.910604     -1.504695      2.650536
  H      -4.633471     -1.382256      0.891267
  H     -10.515895      0.599036      6.488678
  H      -8.797934      0.927404      6.183435
  H      -9.978391      2.244314      6.084058
  H     -11.042598      1.251451      4.088439
  H      -9.321294      1.457482      3.774184
  H     -10.253603     -0.723489      2.958429
  H     -10.652970     -1.188518      4.617254
  H      -7.826801     -0.574247      3.578164
  H      -8.231133     -1.043899      5.246367
  H      -9.770532     -2.803568      2.276775
  H      -8.192310     -2.105670      1.826868
  H      -8.779643     -4.698654      1.296792
  H      -7.138369     -4.208665      1.729181
  H      -8.011279     -6.211638      3.061572
  H      -9.193962     -5.140710      3.792175
  H      -8.675315     -4.444443      5.877717
  H      -5.776992     -4.465672      6.679043
  H      -7.108735     -3.493796      7.325168
  H      -7.185518     -5.060982      9.125285
  H      -6.113956     -6.157144      8.247346
  H      -9.153369     -5.936499      7.949467
  H      -8.189708     -7.413871      8.167364
  H      -8.892285     -6.858535      5.642494
  H      -7.154408     -7.097975      5.942868
  H      -6.835229     -2.674837      5.215310
  H      -6.355182     -2.846243      3.523580
  H      -3.797414     -1.157997      9.891570
  H      -3.962671     -0.587892     11.560926
  H      -2.355562     -0.978205     10.910982
  H      -4.622857     -3.021551     11.376828
  H      -3.260507     -2.776123     12.466620
  H      -1.666989     -3.471418     10.640719
  H      -2.812793     -4.728141     11.123138
  H      -3.058058     -2.901336      8.671920
  H      -4.267168     -4.120883      9.128615
  H      -3.757951     -6.473729      8.540893
  H      -2.539749     -6.342797      9.837779
  H      -0.739221     -7.019775      8.302895
  H      -2.042036     -8.215484      8.249827
  H      -2.949359     -7.302680      6.190655
  H      -1.223095     -7.618285      5.944071
  H       0.202093     -5.818767      5.322271
  H      -0.875629     -2.980422      5.498304
  H      -0.224789     -3.818890      4.088972
  H       2.050315     -3.818490      5.110513
  H       1.448176     -2.168835      5.388550
  H       0.692267     -2.750679      7.642741
  H       2.264652     -3.563687      7.565577
  H       1.222719     -5.717892      7.345327
  H      -0.139940     -4.885860      8.120873
  H      -3.710977     -4.829798      6.705945
  H      -2.460916     -3.572703      6.724916
  N      -4.302286     -2.865787      5.004784
  N      -4.451023     -1.923384      5.930652
  H      -4.473076     -2.259125      6.903548
  H      -5.209293     -1.259111      5.740532
150
Coordinates from ORCA-job /scratch/magstr/orcajob__5658539-JMrG/orca E -6464.550833165397
  N      -3.280721     -3.378562      2.271202
  C      -3.873825     -4.030950      1.098046
  C      -3.459512     -5.490916      1.097781
  N      -3.812495     -6.097294      2.399721
  C      -5.138858     -6.744692      2.402998
  C      -5.700668     -6.621068      3.811284
  N      -5.792227     -5.205521      4.175126
  Mo     -3.953953     -4.299188      3.983726
  N      -2.409502     -5.399002      4.656041
  C      -1.725634     -6.200560      3.635237
  C      -2.759706     -7.015408      2.883018
  H      -0.978996     -6.885710      4.064609
  H      -1.183452     -5.544897      2.925623
  H      -3.217710     -7.733582      3.576965
  H      -2.320695     -7.581700      2.041062
  H      -6.667106     -7.139214      3.864893
  H      -5.035916     -7.158839      4.513761
  H      -5.792362     -6.200235      1.706975
  H      -5.060276     -7.794838      2.061340
  H      -3.533221     -3.581794      0.152020
  H      -4.981113     -3.957551      1.085095
  H      -2.367650     -5.540437      0.985088
  H      -3.916568     -6.059932      0.267910
  C      -4.148585      4.389351      0.121447
  C      -4.216911      2.878454      0.333791
  C      -5.190208      2.477736      1.441967
  C      -5.308251      0.967071      1.642820
  N      -4.046541      0.305377      1.969707
  C      -3.576416      0.643281      3.310252
  C      -2.186875      0.065820      3.545896
  C      -2.102611     -1.443783      3.278603
  C      -2.882639     -1.952755      2.049863
  C      -1.996201     -1.844506      0.765318
  C      -0.885279     -2.918663      0.653009
  C       0.261083     -2.279017     -0.174757
  C      -0.285325     -0.913736     -0.631304
  C      -1.239935     -0.529037      0.500253
  C      -4.192874     -1.144614      1.878226
  C      -9.842613      1.166938      5.882982
  C     -10.055195      0.878801      4.395872
  C      -9.951231     -0.603421      4.019095
  C      -8.546771     -1.172568      4.209064
  N      -8.439287     -2.592258      3.892835
  C      -8.692722     -2.864610      2.472015
  C      -8.172013     -4.262012      2.104926
  C      -8.186610     -5.163819      3.335726
  C      -7.157305     -4.672828      4.402296
  C      -7.715073     -4.995052      5.820735
  C      -6.822085     -4.531427      6.999963
  C      -7.026408     -5.564648      8.135878
  C      -8.209416     -6.434262      7.678500
  C      -8.033433     -6.463316      6.157624
  C      -7.130092     -3.126726      4.262542
  C      -3.396506     -1.259353     10.904139
  C      -3.563013     -2.697231     11.399920
  C      -2.745889     -3.733664     10.619471
  C      -3.182333     -3.858014      9.161383
  N      -2.411395     -4.826889      8.384533
  C      -2.704073     -6.206802      8.760398
  C      -1.798195     -7.165955      7.999408
  C      -1.947146     -6.967588      6.491503
  C      -1.802689     -5.497033      6.013059
  C      -0.309995     -5.046618      5.931257
  C      -0.105245     -3.712328      5.191741
  C       1.289625     -3.256735      5.622147
  C       1.291458     -3.566687      7.123727
  C       0.506260     -4.892145      7.256671
  C      -2.643813     -4.618610      6.954817
  H      -3.441136      4.654607     -0.677753
  H      -3.822611      4.902808      1.039533
  H      -5.133297      4.799038     -0.153165
  H      -3.216759      2.485217      0.574460
  H      -4.518214      2.381492     -0.604966
  H      -4.896982      2.970021      2.384528
  H      -6.197503      2.862727      1.206659
  H      -6.081219      0.754532      2.420354
  H      -5.678769      0.515526      0.706867
  H      -4.292673      0.258941      4.076394
  H      -3.542271      1.736718      3.419659
  H      -1.890787      0.255927      4.589846
  H      -1.481486      0.622541      2.912998
  H      -2.497240     -1.971911      4.152269
  H      -1.047774     -1.745677      3.188760
  H      -2.666224     -1.960752     -0.105169
  H      -1.263055     -3.833546      0.176891
  H      -0.538040     -3.213996      1.653967
  H       1.150731     -2.131226      0.456716
  H       0.574714     -2.910202     -1.018656
  H       0.506560     -0.170716     -0.806469
  H      -0.849672     -1.023492     -1.572557
  H      -0.643403     -0.245028      1.380767
  H      -1.911982      0.306882      0.268921
  H      -4.899692     -1.508738      2.658179
  H      -4.632757     -1.385287      0.897132
  H     -10.544778      0.584628      6.499942
  H      -8.824122      0.913638      6.211361
  H     -10.003095      2.231445      6.107465
  H     -11.050213      1.246907      4.098304
  H      -9.326476      1.455470      3.799958
  H     -10.256960     -0.723500      2.967884
  H     -10.659049     -1.195961      4.624151
  H      -7.831750     -0.571281      3.594876
  H      -8.239638     -1.050505      5.259555
  H      -9.775557     -2.799001      2.283949
  H      -8.200434     -2.094381      1.833857
  H      -8.779619     -4.686242      1.291999
  H      -7.139450     -4.193615      1.725774
  H      -8.006751     -6.206114      3.048135
  H      -9.190891     -5.141643      3.785520
  H      -8.670347     -4.441340      5.874771
  H      -5.772038     -4.500387      6.675183
  H      -7.092001     -3.516937      7.327754
  H      -7.191862     -5.095607      9.116476
  H      -6.128939     -6.196482      8.234363
  H      -9.165035     -5.945205      7.932127
  H      -8.215319     -7.433018      8.139703
  H      -8.910129     -6.851151      5.618883
  H      -7.174806     -7.109768      5.918629
  H      -6.833131     -2.675825      5.215515
  H      -6.358326     -2.840772      3.521695
  H      -3.778981     -1.127520      9.881297
  H      -3.937675     -0.552475     11.549492
  H      -2.335382     -0.964985     10.901008
  H      -4.629898     -2.978478     11.364627
  H      -3.270349     -2.747074     12.460916
  H      -1.675873     -3.466769     10.646260
  H      -2.840439     -4.707605     11.124495
  H      -3.050899     -2.881298      8.669542
  H      -4.273447     -4.090373      9.119405
  H      -3.773006     -6.452597      8.543459
  H      -2.557604     -6.323475      9.843043
  H      -0.756387     -7.012190      8.315476
  H      -2.064161     -8.202359      8.260946
  H      -2.960203     -7.291191      6.196146
  H      -1.234338     -7.614043      5.956515
  H       0.199871     -5.820385      5.333396
  H      -0.849972     -2.970945      5.523687
  H      -0.224404     -3.813179      4.104939
  H       2.057570     -3.859335      5.107276
  H       1.489261     -2.199264      5.394335
  H       0.753312     -2.764793      7.655740
  H       2.300136     -3.622520      7.557998
  H       1.190254     -5.745204      7.377822
  H      -0.154941     -4.864193      8.128753
  H      -3.712734     -4.812232      6.704003
  H      -2.455813     -3.561447      6.723782
  N      -4.307785     -2.857507      4.993315
  N      -4.454442     -1.924733      5.929124
  H      -4.468267     -2.272044      6.897767
  H      -5.223274     -1.269354      5.751901
150
Coordinates from ORCA-job /scratch/magstr/orcajob__5658539-JMrG/orca E -6464.550891459832
  N      -3.280774     -3.380909      2.270198
  C      -3.874261     -4.034217      1.097261
  C      -3.460600     -5.494628      1.097911
  N      -3.814085     -6.100590      2.400306
  C      -5.140101     -6.748872      2.403340
  C      -5.703465     -6.624250      3.810973
  N      -5.795220     -5.208162      4.173658
  Mo     -3.957754     -4.301379      3.982700
  N      -2.412099     -5.398483      4.657406
  C      -1.727763     -6.202606      3.638432
  C      -2.761524     -7.017979      2.885967
  H      -0.982841     -6.888187      4.070039
  H      -1.183754     -5.549070      2.928263
  H      -3.220174     -7.735077      3.580630
  H      -2.321584     -7.585651      2.045394
  H      -6.670502     -7.141626      3.863469
  H      -5.040624     -7.162763      4.514683
  H      -5.793671     -6.205894      1.706176
  H      -5.060980     -7.799466      2.063128
  H      -3.534180     -3.585698      0.150710
  H      -4.981592     -3.961349      1.084194
  H      -2.368746     -5.544478      0.985275
  H      -3.917967     -6.063698      0.268329
  C      -4.138084      4.386649      0.119954
  C      -4.208880      2.875541      0.330285
  C      -5.191620      2.473979      1.429864
  C      -5.310485      0.963024      1.628899
  N      -4.050426      0.302064      1.963871
  C      -3.589631      0.638844      3.307803
  C      -2.200003      0.064415      3.550485
  C      -2.109369     -1.444381      3.280112
  C      -2.884559     -1.954809      2.048545
  C      -1.993682     -1.846079      0.766307
  C      -0.866330     -2.904637      0.670028
  C       0.272695     -2.258518     -0.163378
  C      -0.289669     -0.903728     -0.632303
  C      -1.254072     -0.522930      0.492410
  C      -4.194835     -1.148193      1.870506
  C      -9.840602      1.154814      5.906233
  C     -10.050693      0.878491      4.416482
  C      -9.950704     -0.601503      4.029797
  C      -8.547792     -1.174554      4.218919
  N      -8.440796     -2.592428      3.895164
  C      -8.691287     -2.857437      2.472377
  C      -8.167119     -4.251890      2.098562
  C      -8.185548     -5.161626      3.323596
  C      -7.161209     -4.676240      4.397178
  C      -7.725276     -5.006814      5.811038
  C      -6.846986     -4.535231      6.997749
  C      -7.055403     -5.567765      8.134020
  C      -8.220539     -6.454212      7.662214
  C      -8.028573     -6.479324      6.143169
  C      -7.132816     -3.129141      4.265727
  C      -3.367514     -1.239259     10.905428
  C      -3.564331     -2.675663     11.394426
  C      -2.756684     -3.723576     10.619462
  C      -3.182210     -3.841315      9.157424
  N      -2.412356     -4.814553      8.385129
  C      -2.707046     -6.193082      8.764137
  C      -1.801057     -7.154573      8.006409
  C      -1.949518     -6.962231      6.497758
  C      -1.803304     -5.493787      6.014551
  C      -0.310127     -5.046679      5.930039
  C      -0.102068     -3.711651      5.193898
  C       1.304144     -3.275732      5.607067
  C       1.325307     -3.591282      7.107769
  C       0.507704     -4.896819      7.254285
  C      -2.641063     -4.609352      6.954458
  H      -3.423946      4.652277     -0.673180
  H      -3.819423      4.899049      1.041225
  H      -5.120347      4.797046     -0.162388
  H      -3.211023      2.481692      0.579510
  H      -4.502294      2.379536     -0.611488
  H      -4.906179      2.965518      2.375228
  H      -6.196928      2.859028      1.186366
  H      -6.088429      0.749445      2.400988
  H      -5.674209      0.511966      0.690068
  H      -4.309818      0.251128      4.068758
  H      -3.558750      1.732126      3.419415
  H      -1.910686      0.252929      4.596688
  H      -1.492620      0.624666      2.923129
  H      -2.504023     -1.975884      4.151811
  H      -1.053204     -1.742111      3.192154
  H      -2.658147     -1.980652     -0.105784
  H      -1.227888     -3.831596      0.205047
  H      -0.516727     -3.180132      1.675672
  H       1.160377     -2.095165      0.466870
  H       0.593427     -2.893257     -1.001906
  H       0.492989     -0.151476     -0.809597
  H      -0.848252     -1.028363     -1.575128
  H      -0.664523     -0.224927      1.373050
  H      -1.935657      0.302479      0.251238
  H      -4.905432     -1.513510      2.646184
  H      -4.628504     -1.388489      0.886528
  H     -10.547924      0.572267      6.517030
  H      -8.824336      0.892708      6.235158
  H      -9.995070      2.218654      6.138054
  H     -11.043692      1.252348      4.119138
  H      -9.318680      1.456992      3.826363
  H     -10.255128     -0.714043      2.977418
  H     -10.660985     -1.195823      4.630260
  H      -7.830754     -0.570534      3.609794
  H      -8.242154     -1.059000      5.270614
  H      -9.773913     -2.792450      2.282663
  H      -8.199386     -2.082968      1.838942
  H      -8.770612     -4.671890      1.280385
  H      -7.132976     -4.179592      1.724517
  H      -8.004114     -6.202109      3.030006
  H      -9.191413     -5.142829      3.770038
  H      -8.687942     -4.465212      5.858752
  H      -5.794590     -4.498843      6.681587
  H      -7.125318     -3.521518      7.320731
  H      -7.242807     -5.097466      9.110062
  H      -6.151222     -6.187142      8.249541
  H      -9.185938     -5.979576      7.905960
  H      -8.216883     -7.453490      8.122350
  H      -8.895139     -6.877185      5.595394
  H      -7.159706     -7.114886      5.911600
  H      -6.838264     -2.683044      5.221806
  H      -6.359562     -2.839645      3.528326
  H      -3.738300     -1.096583      9.879874
  H      -3.902259     -0.525648     11.548787
  H      -2.301224     -0.963675     10.913179
  H      -4.635520     -2.938302     11.347384
  H      -3.283500     -2.734393     12.458170
  H      -1.683259     -3.471277     10.654551
  H      -2.868142     -4.696022     11.123834
  H      -3.038426     -2.864741      8.668667
  H      -4.275057     -4.064350      9.106696
  H      -3.776258     -6.438570      8.547382
  H      -2.561016     -6.307071      9.847047
  H      -0.759421     -6.998514      8.322047
  H      -2.066202     -8.190256      8.271745
  H      -2.962854     -7.285645      6.203232
  H      -1.237162     -7.611222      5.965152
  H       0.197934     -5.819539      5.329229
  H      -0.835089     -2.964426      5.538389
  H      -0.235987     -3.806568      4.108352
  H       2.055905     -3.886261      5.077937
  H       1.514818     -2.220072      5.380515
  H       0.820390     -2.777020      7.653491
  H       2.340864     -3.675161      7.521029
  H       1.168110     -5.765901      7.390500
  H      -0.156756     -4.841248      8.122961
  H      -3.710269     -4.799462      6.702698
  H      -2.448446     -3.553564      6.720544
  N      -4.316676     -2.857665      4.989293
  N      -4.459031     -1.938080      5.939287
  H      -4.437037     -2.295850      6.903566
  H      -5.247793     -1.299347      5.790515
150
Coordinates from ORCA-job /scratch/magstr/orcajob__5658539-JMrG/orca E -6464.550957270701
  N      -3.272733     -3.385356      2.266867
  C      -3.863824     -4.040693      1.093617
  C      -3.450625     -5.501163      1.097007
  N      -3.809087     -6.105260      2.398784
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  N      -2.410390     -5.400166      4.656962
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  H      -0.984326     -6.895416      4.077042
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  H      -6.670955     -7.140436      3.854616
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  H      -5.787165     -6.206534      1.699798
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  H      -3.521841     -3.593908      0.147105
  H      -4.971215     -3.967938      1.078225
  H      -2.358408     -5.551966      0.988186
  H      -3.905780     -6.070809      0.266697
  C      -4.144790      4.389211      0.146571
  C      -4.214690      2.877281      0.350437
  C      -5.191310      2.470918      1.453661
  C      -5.308498      0.959137      1.647426
  N      -4.046666      0.297871      1.975132
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  C      -2.190017      0.055868      3.553258
  C      -2.098716     -1.451709      3.276500
  C      -2.878798     -1.958564      2.046589
  C      -1.992813     -1.845527      0.761473
  C      -0.868404     -2.906123      0.656489
  C       0.268365     -2.259577     -0.179552
  C      -0.291296     -0.900074     -0.638481
  C      -1.251316     -0.522884      0.491302
  C      -4.190243     -1.152080      1.876017
  C      -9.833738      1.144192      5.924136
  C     -10.052723      0.873046      4.434795
  C      -9.953913     -0.605579      4.042688
  C      -8.549452     -1.177816      4.222782
  N      -8.442224     -2.595323      3.897157
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  C      -7.158613     -4.677652      4.393480
  C      -7.720315     -5.009246      5.807819
  C      -6.838687     -4.543162      6.993519
  C      -7.058386     -5.570298      8.132783
  C      -8.223062     -6.455582      7.656863
  C      -8.027170     -6.481243      6.138472
  C      -7.131976     -3.130670      4.261849
  C      -3.379114     -1.211751     10.876068
  C      -3.598543     -2.643939     11.367203
  C      -2.788672     -3.701263     10.608085
  C      -3.196572     -3.821731      9.141461
  N      -2.421931     -4.799442      8.380486
  C      -2.717162     -6.176359      8.764445
  C      -1.806757     -7.139875      8.014801
  C      -1.951493     -6.956956      6.504695
  C      -1.802746     -5.491494      6.015029
  C      -0.308916     -5.046747      5.931202
  C      -0.096344     -3.712365      5.196164
  C       1.317294     -3.291064      5.597969
  C       1.352650     -3.611580      7.097745
  C       0.507343     -4.899049      7.255633
  C      -2.641219     -4.600526      6.947838
  H      -3.435272      4.658286     -0.649448
  H      -3.820697      4.897327      1.068247
  H      -5.128506      4.801112     -0.128193
  H      -3.215678      2.482104      0.592546
  H      -4.513333      2.385585     -0.591889
  H      -4.900595      2.958515      2.399422
  H      -6.197967      2.856860      1.217547
  H      -6.083363      0.742037      2.421561
  H      -5.675283      0.511356      0.708255
  H      -4.298127      0.236279      4.080744
  H      -3.552121      1.721790      3.435717
  H      -1.896141      0.240615      4.598836
  H      -1.486403      0.619499      2.924747
  H      -2.488458     -1.987197      4.148000
  H      -1.042762     -1.747594      3.182375
  H      -2.660921     -1.974437     -0.108441
  H      -1.234034     -3.830860      0.190378
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  H       0.582329     -2.891041     -1.022974
  H       0.492802     -0.148879     -0.813431
  H      -0.852713     -1.017506     -1.580508
  H      -0.657824     -0.231345      1.371420
  H      -1.931125      0.305599      0.256349
  H      -4.898135     -1.520914      2.652269
  H      -4.626358     -1.388442      0.892202
  H     -10.538479      0.560731      6.536920
  H      -8.816087      0.879212      6.246266
  H      -9.985052      2.207406      6.160509
  H     -11.047611      1.247538      4.144727
  H      -9.324805      1.454053      3.842180
  H     -10.263698     -0.714977      2.991747
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  H      -7.836828     -0.572103      3.610078
  H      -8.237361     -1.062637      5.272669
  H      -9.781593     -2.798214      2.289972
  H      -8.211692     -2.083045      1.840113
  H      -8.773786     -4.671830      1.279632
  H      -7.136950     -4.175341      1.722402
  H      -8.001087     -6.202940      3.025045
  H      -9.188930     -5.147836      3.769689
  H      -8.681524     -4.465288      5.858750
  H      -5.786024     -4.519388      6.676775
  H      -7.105436     -3.525380      7.312992
  H      -7.252616     -5.094884      9.104934
  H      -6.156792     -6.191109      8.258719
  H      -9.188638     -5.980000      7.897693
  H      -8.222015     -7.454747      8.117089
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  H      -7.159069     -7.118367      5.908731
  H      -6.833041     -2.684130      5.216205
  H      -6.363035     -2.840854      3.520401
  H      -3.730403     -1.069696      9.843529
  H      -3.918383     -0.490548     11.507007
  H      -2.310445     -0.946453     10.901571
  H      -4.671420     -2.896031     11.304784
  H      -3.334356     -2.702096     12.435197
  H      -1.714185     -3.455397     10.655377
  H      -2.912611     -4.670390     11.115643
  H      -3.042729     -2.847001      8.651975
  H      -4.289958     -4.040022      9.078910
  H      -3.785179     -6.424154      8.544715
  H      -2.575075     -6.285382      9.848293
  H      -0.766567     -6.978142      8.332347
  H      -2.069228     -8.174756      8.285616
  H      -2.964332     -7.281182      6.209391
  H      -1.238187     -7.609096      5.977446
  H       0.199078     -5.819626      5.330214
  H      -0.821162     -2.960274      5.547317
  H      -0.238809     -3.804263      4.111492
  H       2.057189     -3.906747      5.058438
  H       1.536410     -2.236819      5.372956
  H       0.876956     -2.787133      7.654359
  H       2.372607     -3.720081      7.493897
  H       1.147183     -5.780668      7.407528
  H      -0.160749     -4.819541      8.119942
  H      -3.709774     -4.787825      6.690802
  H      -2.443453     -3.546558      6.710195
  N      -4.315366     -2.858472      4.981991
  N      -4.449362     -1.949143      5.943929
  H      -4.441359     -2.319800      6.903342
  H      -5.222696     -1.292281      5.796372
150
Coordinates from ORCA-job /scratch/magstr/orcajob__5658539-JMrG/orca E -6464.551000089527
  N      -3.272686     -3.384416      2.270273
  C      -3.860292     -4.040063      1.095611
  C      -3.446431     -5.500117      1.099143
  N      -3.808552     -6.104798      2.399199
  C      -5.136753     -6.747674      2.395605
  C      -5.705368     -6.623592      3.800922
  N      -5.794162     -5.207803      4.164379
  Mo     -3.955233     -4.303147      3.980726
  N      -2.412984     -5.402499      4.659560
  C      -1.728618     -6.211590      3.645055
  C      -2.762273     -7.025032      2.890817
  H      -0.988614     -6.899277      4.081440
  H      -1.179219     -5.561992      2.935355
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  H      -6.674667     -7.136877      3.847962
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  H      -3.516019     -3.592783      0.150116
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  H      -2.353861     -5.550829      0.993390
  H      -3.899294     -6.069076      0.267079
  C      -4.154041      4.391796      0.156156
  C      -4.220633      2.879613      0.358691
  C      -5.196990      2.470236      1.461087
  C      -5.312024      0.958076      1.652904
  N      -4.049798      0.298142      1.981895
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  C      -2.103159     -1.451321      3.285568
  C      -2.879735     -1.957232      2.052930
  C      -1.991373     -1.843153      0.770137
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  C       0.268657     -2.262658     -0.169944
  C      -0.286209     -0.900182     -0.625952
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  C      -9.851454      1.148084      5.908674
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  C      -3.359976     -1.197384     10.875991
  C      -3.595270     -2.628518     11.362334
  C      -2.785854     -3.690253     10.608688
  C      -3.186641     -3.809835      9.140041
  N      -2.414304     -4.791360      8.382060
  C      -2.708994     -6.166627      8.771685
  C      -1.801735     -7.132842      8.021679
  C      -1.952015     -6.955724      6.511351
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  C       1.327422     -3.310975      5.571141
  C       1.383028     -3.631356      7.070818
  C       0.511217     -4.899411      7.247979
  C      -2.637796     -4.598237      6.949357
  H      -3.444488      4.663139     -0.639018
  H      -3.831941      4.899870      1.078504
  H      -5.138405      4.801689     -0.119143
  H      -3.220978      2.486473      0.601233
  H      -4.517560      2.387993     -0.584164
  H      -4.907197      2.956987      2.407529
  H      -6.204113      2.855088      1.225331
  H      -6.087866      0.738714      2.425460
  H      -5.676561      0.510857      0.712583
  H      -4.305186      0.232585      4.086935
  H      -3.559982      1.720122      3.446036
  H      -1.903382      0.240423      4.609127
  H      -1.492037      0.620534      2.935581
  H      -2.495276     -1.987520      4.155627
  H      -1.046915     -1.746618      3.194184
  H      -2.659049     -1.967254     -0.100881
  H      -1.241087     -3.829407      0.194101
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  H       0.500198     -0.150928     -0.798519
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  H      -0.651139     -0.235102      1.385193
  H      -1.922197      0.309015      0.271107
  H      -4.901667     -1.522578      2.652397
  H      -4.623778     -1.386689      0.893444
  H     -10.559412      0.565345      6.518418
  H      -8.835741      0.885542      6.238215
  H     -10.005947      2.211642      6.141222
  H     -11.053767      1.245815      4.121332
  H      -9.329276      1.452194      3.829189
  H     -10.261524     -0.719433      2.978681
  H     -10.668997     -1.202467      4.630204
  H      -7.838643     -0.572048      3.612807
  H      -8.249860     -1.063451      5.272683
  H      -9.780270     -2.798131      2.283548
  H      -8.209381     -2.081912      1.838581
  H      -8.769061     -4.669882      1.274449
  H      -7.133584     -4.173034      1.722039
  H      -8.000877     -6.201681      3.020516
  H      -9.190022     -5.147162      3.763870
  H      -8.680427     -4.463110      5.859780
  H      -5.783782     -4.547001      6.674053
  H      -7.089406     -3.534375      7.309332
  H      -7.270546     -5.100941      9.100074
  H      -6.172322     -6.203954      8.265841
  H      -9.200881     -5.982358      7.887518
  H      -8.239691     -7.460378      8.106626
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  H      -7.169651     -7.123184      5.901886
  H      -6.837515     -2.684395      5.216532
  H      -6.364984     -2.840221      3.521602
  H      -3.695078     -1.051955      9.838504
  H      -3.904010     -0.473364     11.499593
  H      -2.290282     -0.938876     10.917709
  H      -4.669398     -2.872243     11.290202
  H      -3.341030     -2.690755     12.432514
  H      -1.710702     -3.448371     10.661840
  H      -2.916450     -4.658376     11.116285
  H      -3.026190     -2.835910      8.651034
  H      -4.281026     -4.022884      9.073662
  H      -3.778024     -6.414659      8.557474
  H      -2.562244     -6.272513      9.855219
  H      -0.760556     -6.968990      8.334710
  H      -2.062558     -8.166735      8.297647
  H      -2.966347     -7.279656      6.220945
  H      -1.241502     -7.610541      5.983883
  H       0.197056     -5.824283      5.326538
  H      -0.809655     -2.959822      5.549320
  H      -0.252694     -3.808940      4.106414
  H       2.052360     -3.934495      5.020552
  H       1.555322     -2.259411      5.342650
  H       0.939735     -2.795506      7.636578
  H       2.408058     -3.763564      7.446021
  H       1.132236     -5.791638      7.415022
  H      -0.155315     -4.794447      8.111087
  H      -3.707056     -4.787918      6.695938
  H      -2.441912     -3.545130      6.707098
  N      -4.316223     -2.858014      4.984460
  N      -4.441813     -1.960297      5.959808
  H      -4.445150     -2.345873      6.913360
  H      -5.204497     -1.290508      5.817346
150
Coordinates from ORCA-job /scratch/magstr/orcajob__5658539-JMrG/orca E -6464.551009086423
  N      -3.277027     -3.385021      2.266806
  C      -3.859544     -4.042407      1.090571
  C      -3.441074     -5.501187      1.095214
  N      -3.804770     -6.106733      2.394344
  C      -5.132755     -6.750140      2.387482
  C      -5.705357     -6.625966      3.791308
  N      -5.795383     -5.210139      4.153326
  Mo     -3.956115     -4.305026      3.975545
  N      -2.415327     -5.404226      4.659065
  C      -1.728184     -6.212383      3.645623
  C      -2.759201     -7.026316      2.888212
  H      -0.988543     -6.899582      4.083258
  H      -1.177576     -5.561931      2.937628
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  H      -3.514119     -3.594177      0.145940
  H      -4.966886     -3.972740      1.070058
  H      -2.348102     -5.548934      0.992155
  H      -3.890217     -6.071154      0.261714
  C      -4.155706      4.398525      0.176901
  C      -4.222489      2.885855      0.375624
  C      -5.194707      2.474405      1.480990
  C      -5.310719      0.961945      1.668929
  N      -4.048129      0.299451      1.991345
  C      -3.581326      0.623451      3.336396
  C      -2.189140      0.049724      3.565401
  C      -2.100131     -1.456806      3.283528
  C      -2.881365     -1.958008      2.051837
  C      -1.995840     -1.841926      0.768022
  C      -0.878536     -2.909655      0.654127
  C       0.265033     -2.260551     -0.169715
  C      -0.290178     -0.898806     -0.626586
  C      -1.249435     -0.521403      0.504200
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  N      -8.449700     -2.602022      3.890726
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  C      -7.160744     -4.681351      4.387917
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  C      -7.137499     -3.135396      4.252737
  C      -3.368471     -1.195924     10.878905
  C      -3.616798     -2.627393     11.357506
  C      -2.805687     -3.691198     10.607966
  C      -3.196845     -3.807898      9.136304
  N      -2.423820     -4.791376      8.381704
  C      -2.721823     -6.165808      8.771192
  C      -1.813760     -7.133371      8.023852
  C      -1.959358     -6.957375      6.512939
  C      -1.807552     -5.494078      6.017329
  C      -0.313111     -5.052086      5.928600
  C      -0.099875     -3.721494      5.187640
  C       1.325747     -3.318663      5.562147
  C       1.390387     -3.639074      7.061881
  C       0.506453     -4.897883      7.247862
  C      -2.643457     -4.599456      6.948001
  H      -3.448828      4.671543     -0.620096
  H      -3.830050      4.903930      1.099463
  H      -5.140789      4.809723     -0.093832
  H      -3.222169      2.491359      0.613203
  H      -4.523636      2.396956     -0.567296
  H      -4.900319      2.958220      2.427530
  H      -6.202420      2.860968      1.250559
  H      -6.084024      0.741180      2.443689
  H      -5.679327      0.517907      0.728655
  H      -4.296497      0.226498      4.097106
  H      -3.552174      1.715572      3.459090
  H      -1.892117      0.231126      4.610622
  H      -1.487117      0.614927      2.936198
  H      -2.490390     -1.994635      4.153357
  H      -1.044607     -1.753472      3.187863
  H      -2.666239     -1.961745     -0.101615
  H      -1.252999     -3.824480      0.175392
  H      -0.530797     -3.205873      1.654357
  H       1.149003     -2.104030      0.467645
  H       0.587379     -2.889027     -1.012029
  H       0.495771     -0.149057     -0.799149
  H      -0.851223     -1.012013     -1.569450
  H      -0.654313     -0.234276      1.384710
  H      -1.925822      0.310406      0.271762
  H      -4.901634     -1.522139      2.656456
  H      -4.626799     -1.380439      0.897552
  H     -10.535444      0.580154      6.510085
  H      -8.815657      0.903012      6.208994
  H      -9.990978      2.224661      6.112982
  H     -11.055943      1.241404      4.112137
  H      -9.334402      1.444876      3.800677
  H     -10.272024     -0.733246      2.977992
  H     -10.668292     -1.201988      4.636233
  H      -7.844238     -0.579699      3.595968
  H      -8.245587     -1.062829      5.260762
  H      -9.793991     -2.810875      2.288169
  H      -8.225651     -2.096237      1.831386
  H      -8.788893     -4.686013      1.280453
  H      -7.150841     -4.187708      1.716395
  H      -8.009983     -6.211088      3.027688
  H      -9.194882     -5.153939      3.774247
  H      -8.675628     -4.475316      5.863323
  H      -5.772066     -4.521147      6.658241
  H      -7.080747     -3.509570      7.289099
  H      -7.249895     -5.055325      9.098336
  H      -6.133310     -6.152549      8.280388
  H      -9.165753     -5.985189      7.905709
  H      -8.179258     -7.444640      8.134698
  H      -8.863300     -6.893970      5.603195
  H      -7.125890     -7.112757      5.921494
  H      -6.834425     -2.685679      5.204064
  H      -6.371262     -2.848118      3.507370
  H      -3.685954     -1.046303      9.836514
  H      -3.919496     -0.470995     11.495346
  H      -2.298649     -0.942153     10.938689
  H      -4.691531     -2.864748     11.274587
  H      -3.373218     -2.694682     12.429898
  H      -1.730242     -3.452574     10.669700
  H      -2.943299     -4.659588     11.113102
  H      -3.030847     -2.833880      8.649389
  H      -4.291662     -4.017870      9.063855
  H      -3.790906     -6.412188      8.554991
  H      -2.577469     -6.272035      9.855070
  H      -0.773515     -6.969694      8.339891
  H      -2.076074     -8.166760      8.300223
  H      -2.973031     -7.280918      6.219833
  H      -1.247767     -7.613347      5.988468
  H       0.193481     -5.827597      5.329318
  H      -0.811063     -2.961610      5.550274
  H      -0.261836     -3.813324      4.105748
  H       2.045585     -3.944280      5.007253
  H       1.556320     -2.268000      5.332327
  H       0.963123     -2.798130      7.631837
  H       2.417481     -3.782767      7.427130
  H       1.120077     -5.793672      7.423578
  H      -0.159608     -4.782151      8.110051
  H      -3.712217     -4.789641      6.691674
  H      -2.447359     -3.546529      6.705879
  N      -4.319934     -2.861100      4.980683
  N      -4.443853     -1.970517      5.964410
  H      -4.448461     -2.364130      6.915113
  H      -5.203674     -1.295953      5.826708
150
Coordinates from ORCA-job /scratch/magstr/orcajob__5658539-JMrG/orca E -6464.551034557386
  N      -3.282239     -3.385784      2.268703
  C      -3.866709     -4.043907      1.093915
  C      -3.446553     -5.502259      1.098346
  N      -3.807378     -6.107515      2.398410
  C      -5.135460     -6.750648      2.393956
  C      -5.705847     -6.625527      3.798395
  N      -5.794925     -5.209390      4.159218
  Mo     -3.955158     -4.305286      3.979130
  N      -2.413208     -5.404540      4.660923
  C      -1.728782     -6.214233      3.646567
  C      -2.761397     -7.027501      2.890757
  H      -0.989187     -6.902060      4.083412
  H      -1.178223     -5.564931      2.937516
  H      -3.226991     -7.740852      3.584619
  H      -2.318964     -7.598699      2.053902
  H      -6.675379     -7.138438      3.844052
  H      -5.050016     -7.168411      4.505403
  H      -5.783501     -6.204055      1.694347
  H      -5.058493     -7.800997      2.052432
  H      -3.523950     -3.595529      0.148430
  H      -4.974124     -3.975155      1.076132
  H      -2.353755     -5.548937      0.993254
  H      -3.896552     -6.073032      0.265791
  C      -4.151442      4.397706      0.170556
  C      -4.218800      2.885123      0.370035
  C      -5.193722      2.474399      1.473287
  C      -5.310827      0.962100      1.661520
  N      -4.049151      0.299024      1.986333
  C      -3.584141      0.624370      3.331543
  C      -2.192509      0.050498      3.563123
  C      -2.102618     -1.456297      3.282270
  C      -2.884048     -1.959378      2.051244
  C      -1.997659     -1.846695      0.767508
  C      -0.874950     -2.909952      0.660319
  C       0.269333     -2.257570     -0.159749
  C      -0.293706     -0.903876     -0.629714
  C      -1.257917     -0.523824      0.495964
  C      -4.194053     -1.150273      1.880355
  C      -9.831354      1.161666      5.892746
  C     -10.055332      0.874998      4.407138
  C      -9.956672     -0.607404      4.029379
  C      -8.552687     -1.179388      4.215086
  N      -8.446052     -2.597801      3.892511
  C      -8.701791     -2.864106      2.470725
  C      -8.174502     -4.256175      2.095013
  C      -8.187775     -5.166145      3.319622
  C      -7.160381     -4.678870      4.390330
  C      -7.717379     -5.011408      5.806143
  C      -6.831930     -4.546091      6.987648
  C      -7.062888     -5.561132      8.135900
  C      -8.220205     -6.455395      7.656258
  C      -8.020043     -6.483914      6.138716
  C      -7.135264     -3.132606      4.257135
  C      -3.375908     -1.201656     10.873985
  C      -3.610809     -2.633086     11.359529
  C      -2.795337     -3.693225     10.609629
  C      -3.190778     -3.813484      9.139510
  N      -2.416473     -4.794609      8.383145
  C      -2.710085     -6.170184      8.772171
  C      -1.800758     -7.134914      8.022556
  C      -1.948184     -6.957251      6.511945
  C      -1.801805     -5.492863      6.017695
  C      -0.308603     -5.045619      5.927791
  C      -0.100310     -3.713442      5.187960
  C       1.324099     -3.305697      5.562204
  C       1.390743     -3.627439      7.061665
  C       0.512599     -4.890368      7.245987
  C      -2.639544     -4.602292      6.950085
  H      -3.442531      4.670263     -0.624833
  H      -3.828081      4.903684      1.093647
  H      -5.135852      4.808795     -0.102891
  H      -3.219026      2.490709      0.610151
  H      -4.517729      2.395657     -0.573329
  H      -4.901525      2.958647      2.420317
  H      -6.200808      2.861114      1.240213
  H      -6.085561      0.742045      2.434989
  H      -5.678113      0.517925      0.720791
  H      -4.300673      0.228622      4.091678
  H      -3.554973      1.716657      3.452970
  H      -1.897395      0.232617      4.608749
  H      -1.489351      0.615517      2.935086
  H      -2.492002     -1.993592      4.152758
  H      -1.046810     -1.752278      3.186418
  H      -2.666701     -1.974938     -0.101998
  H      -1.244038     -3.826604      0.180846
  H      -0.530735     -3.204439      1.662331
  H       1.147123     -2.088598      0.482984
  H       0.603444     -2.889307     -0.995049
  H       0.487734     -0.150394     -0.806783
  H      -0.851931     -1.028650     -1.572822
  H      -0.666683     -0.226034      1.375481
  H      -1.938831      0.302184      0.255911
  H      -4.904717     -1.521244      2.652830
  H      -4.627766     -1.382065      0.894218
  H     -10.530658      0.580411      6.513944
  H      -8.811158      0.905725      6.213481
  H      -9.988028      2.226205      6.119503
  H     -11.051409      1.245986      4.116800
  H      -9.329694      1.450114      3.806035
  H     -10.265252     -0.726224      2.979079
  H     -10.665149     -1.197874      4.635633
  H      -7.838533     -0.575645      3.602153
  H      -8.243479     -1.060933      5.265362
  H      -9.785280     -2.803086      2.285282
  H      -8.215025     -2.088283      1.835009
  H      -8.778140     -4.677097      1.277480
  H      -7.141146     -4.180829      1.719357
  H      -8.005169     -6.205790      3.024617
  H      -9.192396     -5.149618      3.768987
  H      -8.679268     -4.468848      5.861201
  H      -5.779581     -4.541009      6.668300
  H      -7.082513     -3.521550      7.297959
  H      -7.273790     -5.074561      9.098973
  H      -6.160436     -6.175875      8.281992
  H      -9.189634     -5.985968      7.893218
  H      -8.214173     -7.453264      8.119290
  H      -8.882966     -6.884986      5.587515
  H      -7.148518     -7.117497      5.912371
  H      -6.833730     -2.683874      5.209442
  H      -6.366971     -2.845264      3.513808
  H      -3.698755     -1.059356      9.832131
  H      -3.929908     -0.478125     11.489416
  H      -2.307789     -0.939395     10.927884
  H      -4.684100     -2.879037     11.282659
  H      -3.361538     -2.694155     12.431003
  H      -1.721081     -3.448568     10.668275
  H      -2.926684     -4.661833     11.116065
  H      -3.030622     -2.839353      8.650861
  H      -4.284921     -4.028143      9.071120
  H      -3.778820     -6.419028      8.557346
  H      -2.563840     -6.277147      9.855736
  H      -0.760536     -6.969833      8.337930
  H      -2.060895     -8.169164      8.297868
  H      -2.961053     -7.283782      6.219352
  H      -1.234942     -7.610375      5.985945
  H       0.199646     -5.818876      5.327217
  H      -0.813651     -2.956254      5.552047
  H      -0.262768     -3.804557      4.106176
  H       2.046192     -3.928039      5.006455
  H       1.550945     -2.254033      5.333375
  H       0.959651     -2.789088      7.632596
  H       2.418537     -3.766953      7.426643
  H       1.131403     -5.783475      7.417763
  H      -0.151713     -4.780243      8.110025
  H      -3.707925     -4.796253      6.695403
  H      -2.447925     -3.548374      6.708646
  N      -4.316116     -2.861618      4.985473
  N      -4.440720     -1.971811      5.969555
  H      -4.450057     -2.367010      6.919449
  H      -5.201045     -1.298135      5.831020
150
Coordinates from ORCA-job /scratch/magstr/orcajob__5658539-JMrG/orca E -6464.551046418881
  N      -3.284585     -3.386426      2.269045
  C      -3.867526     -4.044520      1.093575
  C      -3.446748     -5.502779      1.098452
  N      -3.807644     -6.108086      2.398483
  C      -5.135233     -6.752206      2.393838
  C      -5.705891     -6.626842      3.798143
  N      -5.796029     -5.210558      4.158584
  Mo     -3.957058     -4.305646      3.978884
  N      -2.413762     -5.402739      4.662071
  C      -1.729130     -6.212532      3.647754
  C      -2.760966     -7.026827      2.891842
  H      -0.989045     -6.899794      4.084808
  H      -1.178817     -5.563285      2.938400
  H      -3.226058     -7.740429      3.585823
  H      -2.317549     -7.598047      2.055504
  H      -6.675008     -7.140662      3.844016
  H      -5.049552     -7.168625      4.505470
  H      -5.783632     -6.206282      1.694024
  H      -5.057459     -7.802649      2.052761
  H      -3.523940     -3.595748      0.148577
  H      -4.974933     -3.976053      1.074597
  H      -2.353889     -5.548757      0.993697
  H      -3.896004     -6.073935      0.265697
  C      -4.155671      4.400091      0.179106
  C      -4.221298      2.887109      0.376644
  C      -5.198066      2.473620      1.477220
  C      -5.314077      0.960878      1.662918
  N      -4.052237      0.298206      1.987972
  C      -3.588127      0.622689      3.333822
  C      -2.196223      0.049457      3.565490
  C      -2.105111     -1.457094      3.283638
  C      -2.886123     -1.959881      2.052126
  C      -1.999194     -1.846783      0.768703
  C      -0.877166     -2.910705      0.660403
  C       0.268910     -2.257348     -0.156412
  C      -0.293221     -0.903184     -0.625822
  C      -1.258356     -0.523873      0.499228
  C      -4.196354     -1.151193      1.881047
  C      -9.833147      1.156256      5.891542
  C     -10.057084      0.872683      4.405293
  C      -9.957194     -0.608731      4.024243
  C      -8.553161     -1.180459      4.210269
  N      -8.445961     -2.598641      3.886868
  C      -8.698952     -2.864300      2.464420
  C      -8.171140     -4.256530      2.089122
  C      -8.186672     -5.167080      3.313365
  C      -7.161944     -4.680022      4.386587
  C      -7.723244     -5.012464      5.800944
  C      -6.841071     -4.547924      6.985459
  C      -7.075972     -5.563461      8.132572
  C      -8.232874     -6.456359      7.649434
  C      -8.028206     -6.484751      6.132444
  C      -7.136016     -3.133650      4.253744
  C      -3.368626     -1.192096     10.875878
  C      -3.596636     -2.624322     11.362797
  C      -2.781786     -3.682864     10.609834
  C      -3.181876     -3.803584      9.140960
  N      -2.411366     -4.787119      8.383658
  C      -2.707232     -6.161546      8.775107
  C      -1.801149     -7.129458      8.025511
  C      -1.950805     -6.953620      6.514945
  C      -1.801829     -5.490255      6.018616
  C      -0.307744     -5.047172      5.928188
  C      -0.094287     -3.714886      5.190461
  C       1.335262     -3.319622      5.558892
  C       1.405773     -3.643340      7.058011
  C       0.514731     -4.897016      7.246107
  C      -2.636348     -4.596141      6.950554
  H      -3.445477      4.674635     -0.614503
  H      -3.834910      4.905437      1.103497
  H      -5.140155      4.810092     -0.095858
  H      -3.221406      2.493870      0.618303
  H      -4.517486      2.398353     -0.567993
  H      -4.908609      2.956916      2.425588
  H      -6.205125      2.859452      1.242396
  H      -6.089501      0.739079      2.435205
  H      -5.680155      0.517947      0.721103
  H      -4.304690      0.225741      4.093270
  H      -3.559714      1.714911      3.456088
  H      -1.901474      0.231009      4.611356
  H      -1.493217      0.615371      2.938098
  H      -2.493918     -1.995298      4.153920
  H      -1.048996     -1.752131      3.187581
  H      -2.667857     -1.973480     -0.101337
  H      -1.246059     -3.825783      0.177707
  H      -0.534648     -3.208437      1.662077
  H       1.145803     -2.089578      0.487885
  H       0.604705     -2.887973     -0.991974
  H       0.488892     -0.150033     -0.801654
  H      -0.850846     -1.026955     -1.569415
  H      -0.668223     -0.226878      1.379762
  H      -1.938991      0.302555      0.259436
  H      -4.907103     -1.522972      2.653077
  H      -4.629568     -1.382724      0.894613
  H     -10.531555      0.572751      6.511681
  H      -8.812463      0.900822      6.211430
  H      -9.990994      2.220169      6.120621
  H     -11.053658      1.243165      4.115920
  H      -9.332030      1.449843      3.805397
  H     -10.264660     -0.725263      2.973294
  H     -10.665850     -1.201122      4.628467
  H      -7.838550     -0.576289      3.598391
  H      -8.244690     -1.062887      5.260896
  H      -9.782118     -2.803223      2.276996
  H      -8.210893     -2.088141      1.830111
  H      -8.773585     -4.677147      1.270512
  H      -7.137202     -4.181344      1.715025
  H      -8.002877     -6.206630      3.018401
  H      -9.192227     -5.151099      3.760615
  H      -8.684821     -4.469061      5.853013
  H      -5.787720     -4.542974      6.669510
  H      -7.092387     -3.523431      7.295519
  H      -7.288707     -5.077333      9.095484
  H      -6.174535     -6.179387      8.280430
  H      -9.202470     -5.985806      7.883640
  H      -8.229376     -7.454364      8.112270
  H      -8.889833     -6.885058      5.578657
  H      -7.156502     -7.119066      5.908713
  H      -6.836392     -2.685184      5.206893
  H      -6.366052     -2.845924      3.512331
  H      -3.699500     -1.050484      9.836493
  H      -3.919532     -0.469860     11.495562
  H      -2.300632     -0.927391     10.921566
  H      -4.669508     -2.873644     11.290325
  H      -3.342970     -2.684060     12.433323
  H      -1.707642     -3.437232     10.665445
  H      -2.910618     -4.651876     11.116299
  H      -3.021228     -2.830367      8.650832
  H      -4.276555     -4.016355      9.075864
  H      -3.776880     -6.408235      8.562081
  H      -2.559726     -6.267347      9.858647
  H      -0.759955     -6.966283      8.338923
  H      -2.063233     -8.162724      8.302798
  H      -2.964931     -7.278089      6.224473
  H      -1.240000     -7.609205      5.988536
  H       0.197780     -5.821035      5.326042
  H      -0.799564     -2.952841      5.560404
  H      -0.263134     -3.802159      4.109328
  H       2.049532     -3.947519      4.999215
  H       1.569966     -2.269603      5.330272
  H       0.986511     -2.800685      7.631460
  H       2.433829     -3.794137      7.417724
  H       1.123743     -5.796236      7.421005
  H      -0.149236     -4.776954      8.109150
  H      -3.705525     -4.787647      6.697659
  H      -2.441828     -3.543120      6.707123
  N      -4.320562     -2.860128      4.983018
  N      -4.444196     -1.974526      5.971028
  H      -4.451700     -2.373894      6.919274
  H      -5.207570     -1.303176      5.837031
150
Coordinates from ORCA-job /scratch/magstr/orcajob__5658539-JMrG/orca E -6464.551056130293
  N      -3.288333     -3.387427      2.269022
  C      -3.869878     -4.046126      1.093275
  C      -3.447321     -5.503944      1.098693
  N      -3.807881     -6.109048      2.398778
  C      -5.135442     -6.753315      2.393823
  C      -5.707441     -6.626114      3.797401
  N      -5.797045     -5.209357      4.155907
  Mo     -3.956876     -4.306209      3.978569
  N      -2.414357     -5.403723      4.663629
  C      -1.729551     -6.213198      3.649126
  C      -2.761030     -7.027331      2.892509
  H      -0.989614     -6.900696      4.086123
  H      -1.178742     -5.563811      2.940177
  H      -3.226216     -7.741265      3.586115
  H      -2.316924     -7.598311      2.056378
  H      -6.676888     -7.139401      3.842959
  H      -5.052088     -7.167470      4.505968
  H      -5.783347     -6.208327      1.692843
  H      -5.057133     -7.804127      2.054056
  H      -3.526429     -3.596981      0.148478
  H      -4.977288     -3.978635      1.074018
  H      -2.354411     -5.548590      0.994143
  H      -3.895581     -6.075944      0.265929
  C      -4.155440      4.400724      0.182149
  C      -4.221113      2.887668      0.379236
  C      -5.197405      2.473941      1.480117
  C      -5.313888      0.961159      1.665092
  N      -4.052149      0.297664      1.988939
  C      -3.586920      0.621339      3.334632
  C      -2.195310      0.047042      3.565360
  C      -2.104533     -1.459320      3.281977
  C      -2.887659     -1.961295      2.051462
  C      -2.001795     -1.849538      0.767254
  C      -0.879545     -2.913932      0.659719
  C       0.272212     -2.257012     -0.145479
  C      -0.292231     -0.907716     -0.624685
  C      -1.262428     -0.526090      0.495201
  C      -4.197381     -1.151624      1.882037
  C      -9.836920      1.157517      5.888426
  C     -10.059056      0.874104      4.401861
  C      -9.957384     -0.607026      4.020254
  C      -8.553285     -1.178242      4.207407
  N      -8.446109     -2.596569      3.884482
  C      -8.699096     -2.862611      2.462061
  C      -8.172831     -4.255693      2.087502
  C      -8.188226     -5.165167      3.312508
  C      -7.162463     -4.678052      4.384738
  C      -7.722883     -5.010420      5.799410
  C      -6.838845     -4.547792      6.983264
  C      -7.074281     -5.563359      8.130287
  C      -8.231961     -6.455443      7.647318
  C      -8.028889     -6.482615      6.130101
  C      -7.136225     -3.131728      4.251494
  C      -3.369632     -1.192970     10.880238
  C      -3.590800     -2.626283     11.367244
  C      -2.775299     -3.682597     10.611689
  C      -3.179141     -3.804339      9.143844
  N      -2.409285     -4.787376      8.384936
  C      -2.704344     -6.161766      8.776948
  C      -1.798513     -7.129757      8.027065
  C      -1.948481     -6.953823      6.516539
  C      -1.801467     -5.490303      6.019597
  C      -0.308163     -5.045904      5.927049
  C      -0.097727     -3.713123      5.189410
  C       1.331623     -3.315416      5.556207
  C       1.404913     -3.640158      7.055033
  C       0.516981     -4.896009      7.243262
  C      -2.636496     -4.597046      6.952032
  H      -3.445677      4.675484     -0.611767
  H      -3.834073      4.905751      1.106507
  H      -5.140055      4.810898     -0.092076
  H      -3.221093      2.494243      0.620056
  H      -4.517890      2.399287     -0.565415
  H      -4.907590      2.956889      2.428540
  H      -6.204498      2.860003      1.245774
  H      -6.088936      0.739312      2.437738
  H      -5.680870      0.518898      0.723313
  H      -4.303413      0.224727      4.094386
  H      -3.557704      1.713495      3.457179
  H      -1.900282      0.227417      4.611371
  H      -1.492127      0.613452      2.938639
  H      -2.491359     -1.998301      4.152668
  H      -1.048495     -1.753881      3.183565
  H      -2.670856     -1.977739     -0.102168
  H      -1.246882     -3.824736      0.167648
  H      -0.544527     -3.220213      1.661310
  H       1.140357     -2.081689      0.508696
  H       0.621961     -2.888303     -0.974836
  H       0.488172     -0.153067     -0.801831
  H      -0.846212     -1.038472     -1.569511
  H      -0.676249     -0.223331      1.376304
  H      -1.944371      0.297646      0.249734
  H      -4.907277     -1.522945      2.655035
  H      -4.632212     -1.382952      0.896251
  H     -10.534974      0.572764      6.507786
  H      -8.816178      0.903602      6.209275
  H      -9.996613      2.221137      6.117600
  H     -11.055806      1.243471      4.111674
  H      -9.334001      1.452250      3.802920
  H     -10.263655     -0.723204      2.968888
  H     -10.666143     -1.200411      4.623380
  H      -7.838149     -0.574405      3.595857
  H      -8.245645     -1.060476      5.258245
  H      -9.782182     -2.800673      2.274429
  H      -8.210098     -2.087169      1.827633
  H      -8.776408     -4.676453      1.269788
  H      -7.139167     -4.181928      1.712392
  H      -8.005209     -6.205088      3.018360
  H      -9.193469     -5.148163      3.760392
  H      -8.683699     -4.465799      5.852706
  H      -5.785781     -4.544844      6.666288
  H      -7.087796     -3.522894      7.293844
  H      -7.286715     -5.077243      9.093261
  H      -6.173163     -6.179804      8.277887
  H      -9.201127     -5.984725      7.882977
  H      -8.228434     -7.453844      8.109293
  H      -8.891351     -6.881850      5.576855
  H      -7.157849     -7.117370      5.904852
  H      -6.836342     -2.682929      5.204386
  H      -6.366098     -2.844370      3.510125
  H      -3.705160     -1.051914      9.842288
  H      -3.920238     -0.472861     11.502582
  H      -2.302374     -0.924655     10.921688
  H      -4.663020     -2.879351     11.297850
  H      -3.333968     -2.685199     12.437056
  H      -1.701532     -3.435017     10.664879
  H      -2.901083     -4.652029     11.118156
  H      -3.021487     -2.831172      8.652732
  H      -4.273645     -4.018894      9.081917
  H      -3.774110     -6.408649      8.564563
  H      -2.556231     -6.267414      9.860416
  H      -0.757204     -6.967109      8.340397
  H      -2.060913     -8.162953      8.304367
  H      -2.962205     -7.279539      6.226163
  H      -1.237014     -7.608763      5.990220
  H       0.196734     -5.818992      5.323330
  H      -0.803400     -2.952152      5.560815
  H      -0.268170     -3.800335      4.108537
  H       2.046509     -3.941354      4.995120
  H       1.564006     -2.264714      5.328234
  H       0.984175     -2.798922      7.629287
  H       2.433716     -3.788814      7.413415
  H       1.128839     -5.793980      7.414731
  H      -0.144979     -4.778916      8.108189
  H      -3.705677     -4.790521      6.700603
  H      -2.443986     -3.543794      6.708093
  N      -4.319813     -2.859962      4.982878
  N      -4.444702     -1.976387      5.972234
  H      -4.455225     -2.376516      6.920068
  H      -5.205008     -1.301863      5.837144
150
Coordinates from ORCA-job /scratch/magstr/orcajob__5658539-JMrG/orca E -6464.551064101672
  N      -3.293691     -3.387183      2.268811
  C      -3.873470     -4.046275      1.092190
  C      -3.448590     -5.503522      1.097123
  N      -3.808622     -6.109393      2.396914
  C      -5.136014     -6.754064      2.391890
  C      -5.708159     -6.626249      3.795331
  N      -5.797866     -5.209156      4.152742
  Mo     -3.957374     -4.306552      3.977531
  N      -2.414902     -5.404397      4.663242
  C      -1.730374     -6.213641      3.648231
  C      -2.761632     -7.027297      2.890846
  H      -0.990934     -6.901835      4.084965
  H      -1.178787     -5.564316      2.939732
  H      -3.226998     -7.741619      3.583969
  H      -2.316823     -7.597997      2.054878
  H      -6.677510     -7.139651      3.841286
  H      -5.052759     -7.167076      4.504256
  H      -5.784004     -6.209506      1.690654
  H      -5.057344     -7.804960      2.052536
  H      -3.530508     -3.595962      0.147898
  H      -4.980923     -3.980374      1.072673
  H      -2.355598     -5.546373      0.992703
  H      -3.895699     -6.075964      0.264030
  C      -4.150817      4.405336      0.190088
  C      -4.217384      2.892073      0.385251
  C      -5.194287      2.477498      1.485229
  C      -5.312163      0.964565      1.667950
  N      -4.051129      0.299355      1.991055
  C      -3.585719      0.620835      3.337267
  C      -2.194746      0.044843      3.567365
  C      -2.104543     -1.461183      3.281387
  C      -2.889932     -1.961357      2.051522
  C      -2.004696     -1.851252      0.766961
  C      -0.883825     -2.917803      0.660166
  C       0.274600     -2.258737     -0.132923
  C      -0.289884     -0.913134     -0.621223
  C      -1.264540     -0.528311      0.493675
  C      -4.198411     -1.149687      1.883056
  C      -9.840487      1.156786      5.886605
  C     -10.062652      0.872450      4.400212
  C      -9.959881     -0.608730      4.019146
  C      -8.555441     -1.179065      4.206031
  N      -8.448020     -2.597558      3.883810
  C      -8.702308     -2.864265      2.461721
  C      -8.177089     -4.257872      2.087579
  C      -8.190655     -5.166094      3.313448
  C      -7.163065     -4.678229      4.383640
  C      -7.720517     -5.010382      5.799492
  C      -6.835536     -4.544562      6.981289
  C      -7.067527     -5.558699      8.130304
  C      -8.222925     -6.455071      7.649585
  C      -8.021997     -6.483020      6.132105
  C      -7.137492     -3.132042      4.249717
  C      -3.381442     -1.188327     10.865564
  C      -3.589940     -2.620305     11.361867
  C      -2.771953     -3.674997     10.607179
  C      -3.180205     -3.802694      9.141182
  N      -2.409958     -4.786107      8.383218
  C      -2.704147     -6.160304      8.776583
  C      -1.797809     -7.128604      8.027633
  C      -1.946914     -6.953817      6.516817
  C      -1.801500     -5.490383      6.018985
  C      -0.308933     -5.044454      5.927207
  C      -0.098259     -3.710455      5.192489
  C       1.334380     -3.319489      5.553917
  C       1.413070     -3.647594      7.051986
  C       0.516361     -4.897094      7.243368
  C      -2.637944     -4.597643      6.950463
  H      -3.440752      4.680735     -0.603326
  H      -3.829327      4.909042      1.115125
  H      -5.135159      4.816402     -0.083775
  H      -3.217613      2.497779      0.625676
  H      -4.514164      2.405074     -0.560119
  H      -4.904633      2.958966      2.434447
  H      -6.201022      2.864578      1.250993
  H      -6.087653      0.742336      2.440051
  H      -5.679411      0.524023      0.725466
  H      -4.302761      0.223948      4.096382
  H      -3.555390      1.712794      3.461174
  H      -1.899963      0.223204      4.613797
  H      -1.490864      0.612002      2.942054
  H      -2.489336     -2.001414      4.152171
  H      -1.048641     -1.755255      3.180404
  H      -2.674040     -1.979175     -0.102148
  H      -1.250712     -3.823598      0.158393
  H      -0.557030     -3.233264      1.661533
  H       1.134127     -2.077722      0.531143
  H       0.637234     -2.890771     -0.956204
  H       0.489941     -0.158124     -0.799390
  H      -0.840356     -1.049739     -1.567329
  H      -0.681936     -0.221811      1.375755
  H      -1.946252      0.294135      0.243221
  H      -4.908350     -1.520441      2.656073
  H      -4.633913     -1.379766      0.897228
  H     -10.537580      0.571456      6.506491
  H      -8.819344      0.904294      6.207323
  H     -10.001384      2.220323      6.115285
  H     -11.059834      1.240684      4.110058
  H      -9.338237      1.451047      3.800945
  H     -10.266593     -0.725548      2.967970
  H     -10.667753     -1.202532      4.622914
  H      -7.840517     -0.575408      3.594080
  H      -8.247576     -1.060899      5.256745
  H      -9.785522     -2.802002      2.274926
  H      -8.213428     -2.089382      1.826540
  H      -8.782292     -4.679283      1.271402
  H      -7.144078     -4.184898      1.710520
  H      -8.008308     -6.206298      3.020016
  H      -9.195162     -5.148458      3.762961
  H      -8.682502     -4.467929      5.853745
  H      -5.782994     -4.540765      6.662574
  H      -7.085320     -3.519478      7.290506
  H      -7.281115     -5.071431      9.092429
  H      -6.164450     -6.172070      8.278692
  H      -9.193295     -5.987331      7.886227
  H      -8.215541     -7.453022      8.112465
  H      -8.884082     -6.885323      5.580500
  H      -7.149429     -7.115440      5.906122
  H      -6.836545     -2.682590      5.201947
  H      -6.368271     -2.844728      3.507517
  H      -3.725273     -1.055153      9.829215
  H      -3.932149     -0.468422     11.488018
  H      -2.315641     -0.912846     10.897742
  H      -4.660784     -2.881115     11.299789
  H      -3.326596     -2.671579     12.430486
  H      -1.699095     -3.422738     10.656220
  H      -2.892107     -4.643402     11.116969
  H      -3.026908     -2.830735      8.646244
  H      -4.274298     -4.020683      9.083590
  H      -3.773814     -6.407894      8.564270
  H      -2.556090     -6.264989      9.860122
  H      -0.756750     -6.965719      8.341529
  H      -2.060231     -8.161650      8.305518
  H      -2.960005     -7.280931      6.225876
  H      -1.234287     -7.608235      5.991450
  H       0.196598     -5.815800      5.321705
  H      -0.799112     -2.947902      5.569790
  H      -0.274346     -3.794064      4.112299
  H       2.044073     -3.947180      4.988244
  H       1.570434     -2.269309      5.327336
  H       1.001910     -2.804118      7.629866
  H       2.442657     -3.804695      7.404353
  H       1.121512     -5.798906      7.418107
  H      -0.145882     -4.772503      8.107109
  H      -3.706901     -4.793556      6.699633
  H      -2.447456     -3.544384      6.705272
  N      -4.321211     -2.860679      4.982370
  N      -4.444576     -1.986088      5.980123
  H      -4.463251     -2.395275      6.924038
  H      -5.199523     -1.305018      5.847919
150
Coordinates from ORCA-job /scratch/magstr/orcajob__5658539-JMrG/orca E -6464.551065502806
  N      -3.295194     -3.387029      2.268117
  C      -3.874361     -4.046791      1.091462
  C      -3.448987     -5.503903      1.096869
  N      -3.808608     -6.109346      2.396903
  C      -5.135684     -6.754534      2.392518
  C      -5.707493     -6.625900      3.796022
  N      -5.797845     -5.208549      4.152384
  Mo     -3.957655     -4.305546      3.976965
  N      -2.414568     -5.402515      4.663102
  C      -1.730114     -6.211665      3.648045
  C      -2.761095     -7.026267      2.891257
  H      -0.990278     -6.899460      4.084727
  H      -1.178995     -5.562325      2.939214
  H      -3.225999     -7.740446      3.584828
  H      -2.315974     -7.597254      2.055628
  H      -6.676475     -7.139844      3.842825
  H      -5.051440     -7.165610      4.505180
  H      -5.783995     -6.210745      1.690996
  H      -5.056747     -7.805645      2.053943
  H      -3.531428     -3.596582      0.147149
  H      -4.981806     -3.981328      1.071761
  H      -2.356018     -5.546415      0.992271
  H      -3.896050     -6.076830      0.264118
  C      -4.149001      4.405735      0.189720
  C      -4.216212      2.892490      0.384605
  C      -5.193398      2.478129      1.484381
  C      -5.311864      0.965204      1.666787
  N      -4.051143      0.299605      1.990226
  C      -3.586266      0.620405      3.336851
  C      -2.195435      0.044161      3.567120
  C      -2.105372     -1.461771      3.280578
  C      -2.890770     -1.961383      2.050540
  C      -2.005139     -1.851980      0.766296
  C      -0.884371     -2.919011      0.661456
  C       0.276703     -2.259659     -0.127228
  C      -0.287550     -0.915512     -0.619583
  C      -1.264680     -0.529266      0.492661
  C      -4.198929     -1.149365      1.881817
  C      -9.836992      1.157007      5.884482
  C     -10.062562      0.871926      4.398768
  C      -9.961048     -0.609533      4.018531
  C      -8.556283     -1.179740      4.203056
  N      -8.449166     -2.598648      3.882558
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  C      -8.191407     -5.167899      3.315182
  C      -7.163098     -4.678169      4.383777
  C      -7.719414     -5.008227      5.800682
  C      -6.831857     -4.543801      6.981104
  C      -7.064758     -5.556747      8.130921
  C      -8.223474     -6.449934      7.652503
  C      -8.024216     -6.479814      6.134857
  C      -7.138047     -3.132243      4.247375
  C      -3.385418     -1.192755     10.878097
  C      -3.594017     -2.627222     11.367030
  C      -2.775014     -3.678671     10.608803
  C      -3.181913     -3.802838      9.142020
  N      -2.410826     -4.785121      8.383216
  C      -2.705819     -6.159567      8.774809
  C      -1.797942     -7.127124      8.027037
  C      -1.944973     -6.951888      6.516121
  C      -1.800313     -5.488253      6.018468
  C      -0.308059     -5.041656      5.924548
  C      -0.099144     -3.706898      5.190848
  C       1.334838     -3.317060      5.548231
  C       1.417857     -3.646785      7.045625
  C       0.520279     -4.895503      7.238972
  C      -2.636878     -4.595428      6.950235
  H      -3.438778      4.680961     -0.603586
  H      -3.827366      4.909141      1.114849
  H      -5.133137      4.817250     -0.084137
  H      -3.216645      2.497723      0.625049
  H      -4.513093      2.405797     -0.560876
  H      -4.903657      2.959219      2.433751
  H      -6.199932      2.865689      1.250147
  H      -6.087739      0.743098      2.438531
  H      -5.678849      0.524962      0.724072
  H      -4.303637      0.223106      4.095423
  H      -3.555786      1.712275      3.461358
  H      -1.900868      0.222028      4.613685
  H      -1.491293      0.611453      2.942167
  H      -2.490233     -2.002229      4.151182
  H      -1.049501     -1.755835      3.179564
  H      -2.673990     -1.980393     -0.103044
  H      -1.250409     -3.823645      0.156984
  H      -0.561124     -3.236287      1.663326
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  H       0.644006     -2.892410     -0.947874
  H       0.492008     -0.160282     -0.797850
  H      -0.835950     -1.054816     -1.566516
  H      -0.683944     -0.221530      1.375488
  H      -1.946044      0.292657      0.239677
  H      -4.909170     -1.519975      2.654573
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  H     -10.533253      0.572728      6.506247
  H      -8.815376      0.903647      6.203066
  H      -9.996280      2.220831      6.112840
  H     -11.060237      1.240318      4.110540
  H      -9.339316      1.449979      3.797601
  H     -10.270141     -0.727144      2.968193
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  H      -7.842550     -0.576765      3.589041
  H      -8.246224     -1.060299      5.252987
  H      -9.788638     -2.805690      2.275746
  H      -8.217533     -2.093067      1.824325
  H      -8.785532     -4.683914      1.273272
  H      -7.147117     -4.188044      1.710024
  H      -8.008745     -6.208332      3.022809
  H      -9.195462     -5.150351      3.765688
  H      -8.679922     -4.463295      5.855895
  H      -5.779700     -4.542433      6.661138
  H      -7.079186     -3.518045      7.290068
  H      -7.275073     -5.068498      9.093260
  H      -6.163272     -6.172761      8.277924
  H      -9.192123     -5.978971      7.889740
  H      -8.218648     -7.447493      8.116218
  H      -8.887924     -6.880366      5.584532
  H      -7.153555     -7.114675      5.908645
  H      -6.835981     -2.681285      5.198531
  H      -6.370020     -2.845871      3.503601
  H      -3.728886     -1.053948      9.842457
  H      -3.936674     -0.476500     11.504274
  H      -2.319829     -0.916964     10.912587
  H      -4.664702     -2.887979     11.302387
  H      -3.332027     -2.683638     12.435707
  H      -1.702369     -3.425700     10.658796
  H      -2.893995     -4.648710     11.115767
  H      -3.027882     -2.829883      8.649320
  H      -4.275971     -4.020405      9.082553
  H      -3.774986     -6.406998      8.559924
  H      -2.560132     -6.264984      9.858605
  H      -0.757456     -6.963902      8.342480
  H      -2.060286     -8.160397      8.304099
  H      -2.957319     -7.279938      6.223616
  H      -1.230994     -7.605487      5.991630
  H       0.196599     -5.812003      5.316982
  H      -0.798411     -2.944407      5.571240
  H      -0.278730     -3.789337      4.111160
  H       2.042387     -3.944409      4.979578
  H       1.570595     -2.266701      5.322227
  H       1.009289     -2.803453      7.625398
  H       2.448380     -3.805210      7.394598
  H       1.124423     -5.798112      7.412628
  H      -0.140385     -4.769679      8.103752
  H      -3.705779     -4.790332      6.698093
  H      -2.445176     -3.542230      6.705948
  N      -4.322906     -2.858860      4.980494
  N      -4.445907     -1.986738      5.980748
  H      -4.465361     -2.398478      6.923591
  H      -5.200127     -1.304380      5.850176
150
Coordinates from ORCA-job /scratch/magstr/orcajob__5658539-JMrG/orca E -6464.551067690227
  N      -3.294027     -3.387189      2.268669
  C      -3.874024     -4.046584      1.092158
  C      -3.449611     -5.503974      1.097137
  N      -3.809087     -6.109404      2.397227
  C      -5.136313     -6.754277      2.393247
  C      -5.707721     -6.625471      3.796921
  N      -5.797827     -5.208084      4.153258
  Mo     -3.957365     -4.305743      3.977428
  N      -2.414475     -5.403185      4.663093
  C      -1.730285     -6.212147      3.647781
  C      -2.761610     -7.026575      2.891206
  H      -0.990424     -6.900131      4.084172
  H      -1.179314     -5.562696      2.938962
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  H      -6.676747     -7.139300      3.844044
  H      -5.051476     -7.165159      4.505921
  H      -5.784667     -6.210375      1.691849
  H      -5.057794     -7.805439      2.054715
  H      -3.531118     -3.596528      0.147745
  H      -4.981434     -3.980447      1.072792
  H      -2.356722     -5.547260      0.992063
  H      -3.897505     -6.076445      0.264542
  C      -4.152604      4.404109      0.189313
  C      -4.219609      2.890925      0.384742
  C      -5.195548      2.476886      1.485761
  C      -5.313559      0.963999      1.668922
  N      -4.052447      0.298887      1.991883
  C      -3.587013      0.619896      3.338231
  C      -2.195714      0.044406      3.567706
  C      -2.105061     -1.461414      3.280913
  C      -2.890694     -1.961306      2.051106
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  C       0.275296     -2.259614     -0.128710
  C      -0.287976     -0.914291     -0.619156
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  C      -9.840531      1.158118      5.880437
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  N      -8.448014     -2.597483      3.880679
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  C      -7.163094     -4.677373      4.383576
  C      -7.720513     -5.007073      5.800143
  C      -6.833964     -4.541969      6.981121
  C      -7.066190     -5.555551      8.130464
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  C      -8.025595     -6.478586      6.134560
  C      -7.137465     -3.131400      4.247271
  C      -3.381423     -1.194015     10.877352
  C      -3.587009     -2.628071     11.368727
  C      -2.768971     -3.679326     10.609218
  C      -3.179216     -3.804963      9.143512
  N      -2.408858     -4.787067      8.383700
  C      -2.703255     -6.161662      8.775424
  C      -1.796167     -7.128993      8.026407
  C      -1.944929     -6.953365      6.515672
  C      -1.800347     -5.489625      6.018521
  C      -0.308142     -5.042860      5.925068
  C      -0.099535     -3.707719      5.191867
  C       1.333016     -3.315236      5.552180
  C       1.413779     -3.645667      7.049487
  C       0.519527     -4.897097      7.240072
  C      -2.636628     -4.597360      6.951027
  H      -3.443263      4.679058     -0.604886
  H      -3.829930      4.907794      1.113931
  H      -5.137043      4.815548     -0.083587
  H      -3.219794      2.496223      0.624257
  H      -4.517554      2.403936     -0.560255
  H      -4.904714      2.958280      2.434654
  H      -6.202373      2.864315      1.252578
  H      -6.088869      0.742024      2.441271
  H      -5.680950      0.523235      0.726613
  H      -4.303837      0.222186      4.097144
  H      -3.557008      1.711771      3.462856
  H      -1.900615      0.222334      4.614118
  H      -1.492237      0.612095      2.942325
  H      -2.489368     -2.002252      4.151527
  H      -1.049081     -1.754900      3.179527
  H      -2.675372     -1.978212     -0.102618
  H      -1.252729     -3.822777      0.155201
  H      -0.562386     -3.236740      1.661645
  H       1.132111     -2.078029      0.538751
  H       0.641260     -2.891844     -0.950344
  H       0.492063     -0.159366     -0.796613
  H      -0.836536     -1.052083     -1.566227
  H      -0.683463     -0.222245      1.376710
  H      -1.945474      0.294050      0.241600
  H      -4.909193     -1.521354      2.656374
  H      -4.634914     -1.379837      0.897383
  H     -10.539551      0.574444      6.499677
  H      -8.820305      0.903492      6.202350
  H      -9.999384      2.222055      6.108578
  H     -11.057912      1.242871      4.102559
  H      -9.335896      1.451463      3.795255
  H     -10.266419     -0.725093      2.962495
  H     -10.667697     -1.200798      4.617790
  H      -7.840219     -0.575687      3.588453
  H      -8.247437     -1.059163      5.251556
  H      -9.785531     -2.803951      2.272202
  H      -8.213461     -2.092382      1.822620
  H      -8.782189     -4.683039      1.271408
  H      -7.144043     -4.187723      1.709972
  H      -8.008289     -6.207459      3.022218
  H      -9.195065     -5.148510      3.763657
  H      -8.681167     -4.462293      5.854375
  H      -5.781672     -4.539009      6.661707
  H      -7.082902     -3.516649      7.290311
  H      -7.275552     -5.067881      9.093320
  H      -6.164686     -6.171866      8.276414
  H      -9.193722     -5.976901      7.889061
  H      -8.220849     -7.445814      8.116070
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  H      -7.155061     -7.113754      5.908723
  H      -6.836567     -2.680559      5.198858
  H      -6.368423     -2.845250      3.504400
  H      -3.727976     -1.056872      9.842506
  H      -3.931979     -0.477772     11.504221
  H      -2.316136     -0.916776     10.908745
  H      -4.657606     -2.890025     11.307736
  H      -3.321468     -2.683029     12.436607
  H      -1.696454     -3.425064     10.655926
  H      -2.885338     -4.649091     11.117317
  H      -3.027057     -2.832162      8.649884
  H      -4.273192     -4.023406      9.086404
  H      -3.772628     -6.409194      8.561627
  H      -2.556369     -6.267137      9.859060
  H      -0.755290     -6.965707      8.340603
  H      -2.058039     -8.162403      8.303416
  H      -2.957754     -7.280940      6.224261
  H      -1.231749     -7.606968      5.990080
  H       0.196830     -5.812960      5.317471
  H      -0.800860     -2.946396      5.570768
  H      -0.276734     -3.790523      4.111808
  H       2.042895     -3.940845      4.984522
  H       1.566885     -2.264234      5.327162
  H       1.001204     -2.804008      7.628878
  H       2.443968     -3.801206      7.400784
  H       1.125956     -5.798497      7.411965
  H      -0.141696     -4.774626      8.104914
  H      -3.705628     -4.793027      6.699983
  H      -2.445946     -3.544026      6.706505
  N      -4.321711     -2.859039      4.981668
  N      -4.445088     -1.986430      5.981245
  H      -4.464449     -2.397227      6.924419
  H      -5.198322     -1.303245      5.850094
150
Coordinates from ORCA-job /scratch/magstr/orcajob__5658539-JMrG/orca E -6464.551067645635
  N      -3.293856     -3.386577      2.268925
  C      -3.874258     -4.045684      1.092427
  C      -3.450312     -5.503193      1.097076
  N      -3.809713     -6.108856      2.397105
  C      -5.136869     -6.753781      2.393383
  C      -5.707881     -6.625161      3.797250
  N      -5.798292     -5.207824      4.153726
  Mo     -3.958084     -4.305186      3.977589
  N      -2.415037     -5.402593      4.662868
  C      -1.730859     -6.211444      3.647516
  C      -2.762143     -7.025950      2.890980
  H      -0.990956     -6.899428      4.083868
  H      -1.179961     -5.561902      2.938725
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  H      -6.676763     -7.139253      3.844730
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  H      -5.785408     -6.209866      1.692168
  H      -5.058436     -7.804933      2.054756
  H      -3.531326     -3.595599      0.148020
  H      -4.981658     -3.979247      1.073231
  H      -2.357456     -5.546890      0.991771
  H      -3.898617     -6.075286      0.264449
  C      -4.149537      4.404278      0.187280
  C      -4.217345      2.891188      0.383124
  C      -5.193636      2.477934      1.484133
  C      -5.312290      0.965152      1.667767
  N      -4.051534      0.299720      1.991526
  C      -3.586899      0.620613      3.338147
  C      -2.195788      0.044961      3.568379
  C      -2.105297     -1.460895      3.281749
  C      -2.890291     -1.960736      2.051487
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  C       0.276577     -2.259386     -0.127672
  C      -0.286566     -0.913939     -0.618057
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  C      -8.557444     -1.179253      4.202669
  N      -8.449488     -2.598042      3.881831
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  C      -6.834741     -4.544331      6.981743
  C      -7.065771     -5.559748      8.129645
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  C      -7.138835     -3.131594      4.248702
  C      -3.378887     -1.191765     10.873491
  C      -3.583563     -2.624953     11.367734
  C      -2.766676     -3.677146     10.608367
  C      -3.178523     -3.803916      9.143251
  N      -2.408874     -4.786516      8.383445
  C      -2.703896     -6.161005      8.775251
  C      -1.797336     -7.128711      8.026103
  C      -1.946360     -6.953058      6.515366
  C      -1.800985     -5.489415      6.018356
  C      -0.308535     -5.043412      5.925193
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  C       1.333746     -3.316985      5.552110
  C       1.414124     -3.647055      7.049530
  C       0.518764     -4.897633      7.240468
  C      -2.636691     -4.596714      6.950830
  H      -3.439915      4.678633     -0.606879
  H      -3.826782      4.908062      1.111815
  H      -5.133713      4.816147     -0.085931
  H      -3.217786      2.496036      0.622963
  H      -4.515391      2.404073     -0.561778
  H      -4.902623      2.959404      2.432940
  H      -6.200242      2.865820      1.250771
  H      -6.088009      0.743689      2.439846
  H      -5.679379      0.524184      0.725438
  H      -4.304234      0.222924      4.096579
  H      -3.556824      1.712475      3.462900
  H      -1.901139      0.222956      4.614901
  H      -1.491955      0.612435      2.943210
  H      -2.490334     -2.001602      4.152139
  H      -1.049296     -1.754599      3.181124
  H      -2.673847     -1.978323     -0.102088
  H      -1.250898     -3.822898      0.158187
  H      -0.560759     -3.234606      1.663907
  H       1.133804     -2.077950      0.539285
  H       0.641756     -2.891859     -0.949447
  H       0.493450     -0.158921     -0.795212
  H      -0.834763     -1.051708     -1.565345
  H      -0.682665     -0.221909      1.377674
  H      -1.944316      0.294366      0.242027
  H      -4.909244     -1.520271      2.655353
  H      -4.633540     -1.378793      0.896551
  H     -10.546477      0.572510      6.499506
  H      -8.826413      0.900756      6.205996
  H     -10.004553      2.220048      6.110611
  H     -11.059497      1.242476      4.101804
  H      -9.336844      1.450679      3.798118
  H     -10.267118     -0.725334      2.962449
  H     -10.670359     -1.201815      4.617030
  H      -7.841740     -0.576018      3.591148
  H      -8.250619     -1.060276      5.253606
  H      -9.786371     -2.804081      2.272787
  H      -8.214306     -2.092104      1.824011
  H      -8.782248     -4.682679      1.271636
  H      -7.144381     -4.186907      1.710745
  H      -8.008205     -6.207557      3.022011
  H      -9.195439     -5.149285      3.763659
  H      -8.681935     -4.463751      5.854921
  H      -5.782530     -4.539859      6.662088
  H      -7.084622     -3.519702      7.292481
  H      -7.273615     -5.073665      9.093638
  H      -6.164264     -6.176584      8.273375
  H      -9.193626     -5.979949      7.889101
  H      -8.221169     -7.449495      8.114063
  H      -8.890774     -6.879796      5.583031
  H      -7.156500     -7.115612      5.906471
  H      -6.838493     -2.681132      5.200635
  H      -6.369721     -2.844730      3.506206
  H      -3.727180     -1.056455      9.838971
  H      -3.928616     -0.474553     11.500020
  H      -2.313603     -0.914307     10.902765
  H      -4.654263     -2.887002     11.309225
  H      -3.315838     -2.678225     12.435156
  H      -1.694068     -3.422879     10.653299
  H      -2.882392     -4.646422     11.117532
  H      -3.026737     -2.831415      8.648903
  H      -4.272554     -4.022319      9.087155
  H      -3.773374     -6.408050      8.561529
  H      -2.556972     -6.266454      9.858888
  H      -0.756312     -6.965715      8.340010
  H      -2.059463     -8.162045      8.303137
  H      -2.959466     -7.279987      6.224197
  H      -1.233688     -7.607036      5.989539
  H       0.196327     -5.813931      5.318036
  H      -0.799983     -2.946747      5.570227
  H      -0.276092     -3.791732      4.111678
  H       2.043209     -3.943254      4.984659
  H       1.568282     -2.266210      5.326773
  H       1.002243     -2.804920      7.628762
  H       2.444162     -3.803384      7.400941
  H       1.124197     -5.799534      7.413247
  H      -0.142785     -4.773996      8.104903
  H      -3.705807     -4.791836      6.699794
  H      -2.445412     -3.543521      6.706170
  N      -4.322528     -2.858686      4.981936
  N      -4.445620     -1.987648      5.982962
  H      -4.465135     -2.400167      6.925336
  H      -5.198903     -1.304380      5.853116
150
Coordinates from ORCA-job /scratch/magstr/orcajob__5658539-JMrG/orca E -6464.551067306207
  N      -3.294477     -3.386025      2.269080
  C      -3.874994     -4.045193      1.092629
  C      -3.450835     -5.502632      1.097031
  N      -3.809838     -6.108549      2.397054
  C      -5.136922     -6.753571      2.393803
  C      -5.707449     -6.624866      3.797885
  N      -5.798129     -5.207506      4.154217
  Mo     -3.958031     -4.304731      3.977769
  N      -2.414810     -5.402170      4.662692
  C      -1.730761     -6.210802      3.647076
  C      -2.762018     -7.025456      2.890662
  H      -0.990629     -6.898707      4.083159
  H      -1.180128     -5.561073      2.938250
  H      -3.226406     -7.739753      3.584436
  H      -2.317313     -7.596283      2.054691
  H      -6.676153     -7.139243      3.845859
  H      -5.050222     -7.163899      4.506449
  H      -5.785731     -6.209783      1.692743
  H      -5.058529     -7.804754      2.055242
  H      -3.532273     -3.594962      0.148205
  H      -4.982389     -3.978860      1.073678
  H      -2.358002     -5.546227      0.991461
  H      -3.899280     -6.074614      0.264391
  C      -4.149704      4.403501      0.183727
  C      -4.217839      2.890563      0.380608
  C      -5.193847      2.478292      1.482246
  C      -5.312796      0.965662      1.666879
  N      -4.052115      0.300227      1.990979
  C      -3.587734      0.621327      3.337630
  C      -2.196592      0.045853      3.568079
  C      -2.106014     -1.460058      3.281724
  C      -2.890873     -1.960180      2.051483
  C      -2.005255     -1.850513      0.767197
  C      -0.885370     -2.918545      0.661997
  C       0.276706     -2.259862     -0.125787
  C      -0.286010     -0.914700     -0.617331
  C      -1.263577     -0.528356      0.494540
  C      -4.199458     -1.148811      1.882514
  C      -9.844138      1.157057      5.881338
  C     -10.062413      0.873458      4.394250
  C      -9.960802     -0.607930      4.013458
  C      -8.556907     -1.179004      4.202257
  N      -8.449224     -2.597855      3.881656
  C      -8.702828     -2.866318      2.459925
  C      -8.177162     -4.260239      2.087635
  C      -8.190634     -5.167076      3.314565
  C      -7.163697     -4.677510      4.384407
  C      -7.721442     -5.008009      5.800636
  C      -6.835039     -4.543642      6.982106
  C      -7.065635     -5.559273      8.129855
  C      -8.225853     -6.450477      7.651910
  C      -8.027250     -6.479664      6.134089
  C      -7.138674     -3.131445      4.248773
  C      -3.379564     -1.194490     10.875843
  C      -3.582384     -2.628135     11.369539
  C      -2.765323     -3.679209     10.608777
  C      -3.178425     -3.805873      9.143989
  N      -2.408637     -4.787809      8.383467
  C      -2.703372     -6.162570      8.774620
  C      -1.796533     -7.129682      8.025073
  C      -1.945604     -6.953311      6.514417
  C      -1.800589     -5.489390      6.018098
  C      -0.308220     -5.042843      5.925185
  C      -0.099257     -3.707692      5.192049
  C       1.332918     -3.314835      5.553359
  C       1.412650     -3.645152      7.050737
  C       0.518975     -4.897047      7.240570
  C      -2.636619     -4.597435      6.950953
  H      -3.440226      4.677141     -0.610811
  H      -3.826587      4.907828      1.107839
  H      -5.133845      4.815438     -0.089511
  H      -3.218315      2.495301      0.620420
  H      -4.516336      2.402883     -0.563861
  H      -4.902288      2.960242      2.430646
  H      -6.200429      2.866340      1.249046
  H      -6.088488      0.744815      2.439147
  H      -5.680024      0.524162      0.724854
  H      -4.305147      0.223643      4.095993
  H      -3.557802      1.713207      3.462294
  H      -1.902013      0.224054      4.614582
  H      -1.492778      0.613260      2.942835
  H      -2.491194     -2.000589      4.152159
  H      -1.049972     -1.753724      3.181315
  H      -2.674487     -1.977789     -0.102008
  H      -1.252309     -3.822463      0.156918
  H      -0.563202     -3.236493      1.663984
  H       1.132599     -2.077827      0.542735
  H       0.643508     -2.892500     -0.946698
  H       0.494084     -0.159762     -0.794505
  H      -0.833680     -1.053043     -1.564853
  H      -0.682910     -0.221927      1.377881
  H      -1.943846      0.294403      0.241432
  H      -4.909988     -1.519609      2.654959
  H      -4.633946     -1.378451      0.896173
  H     -10.545005      0.573804      6.498893
  H      -8.824803      0.901239      6.205110
  H     -10.002405      2.221035      6.109716
  H     -11.058011      1.243646      4.101161
  H      -9.335332      1.450990      3.797198
  H     -10.266549     -0.724785      2.962067
  H     -10.669901     -1.200747      4.616751
  H      -7.841109     -0.576036      3.590589
  H      -8.249949     -1.059885      5.253138
  H      -9.785908     -2.803910      2.272488
  H      -8.213685     -2.092324      1.823779
  H      -8.781891     -4.682934      1.271796
  H      -7.144037     -4.187178      1.710929
  H      -8.007914     -6.207601      3.022467
  H      -9.195260     -5.149257      3.763813
  H      -8.682037     -4.463136      5.854931
  H      -5.782823     -4.538622      6.662489
  H      -7.085443     -3.519172      7.292975
  H      -7.272451     -5.073417      9.094187
  H      -6.164267     -6.176542      8.272693
  H      -9.193774     -5.978317      7.889799
  H      -8.222063     -7.448361      8.114959
  H      -8.891591     -6.878946      5.583841
  H      -7.157410     -7.115417      5.907217
  H      -6.838397     -2.680813      5.200651
  H      -6.369479     -2.844801      3.506261
  H      -3.729035     -1.058905      9.841768
  H      -3.929395     -0.478169     11.503320
  H      -2.314536     -0.916009     10.904293
  H      -4.652919     -2.891072     11.312148
  H      -3.313357     -2.681752     12.436619
  H      -1.692936     -3.423796     10.652523
  H      -2.879335     -4.648849     11.117641
  H      -3.027749     -2.833115      8.649826
  H      -4.272331     -4.025054      9.088550
  H      -3.772769     -6.409711      8.560646
  H      -2.556567     -6.268445      9.858242
  H      -0.755546     -6.966523      8.339044
  H      -2.058352     -8.163240      8.301558
  H      -2.958636     -7.280347      6.223112
  H      -1.232781     -7.606877      5.988284
  H       0.196970     -5.813058      5.317937
  H      -0.801127     -2.946510      5.570204
  H      -0.275588     -3.790854      4.111882
  H       2.043342     -3.940314      4.986230
  H       1.566559     -2.263798      5.328339
  H       0.999057     -2.803803      7.629890
  H       2.442628     -3.800080      7.402954
  H       1.125736     -5.798256      7.412379
  H      -0.142550     -4.775176      8.105259
  H      -3.705651     -4.793003      6.699812
  H      -2.445858     -3.544054      6.706726
  N      -4.322486     -2.858492      4.982408
  N      -4.445852     -1.988849      5.984727
  H      -4.466832     -2.402996      6.926367
  H      -5.198575     -1.304876      5.855260
150
Coordinates from ORCA-job /scratch/magstr/orcajob__5658539-JMrG/orca E -6464.551068786501
  N      -3.294451     -3.386271      2.268865
  C      -3.875036     -4.045534      1.092478
  C      -3.450959     -5.503002      1.096944
  N      -3.809824     -6.108931      2.396992
  C      -5.136890     -6.753924      2.394120
  C      -5.707228     -6.624721      3.798267
  N      -5.798052     -5.207240      4.154129
  Mo     -3.957980     -4.304621      3.977539
  N      -2.414801     -5.401974      4.662724
  C      -1.730752     -6.210640      3.647121
  C      -2.761862     -7.025550      2.890743
  H      -0.990472     -6.898373      4.083205
  H      -1.180252     -5.560878      2.938215
  H      -3.226113     -7.739860      3.584601
  H      -2.317004     -7.596409      2.054874
  H      -6.675844     -7.139223      3.846621
  H      -5.049708     -7.163295      4.506902
  H      -5.785797     -6.210404      1.692944
  H      -5.058573     -7.805239      2.055939
  H      -3.532273     -3.595387      0.148027
  H      -4.982409     -3.979078      1.073565
  H      -2.358146     -5.546708      0.991252
  H      -3.899525     -6.074903      0.264295
  C      -4.150193      4.403081      0.184021
  C      -4.218555      2.890155      0.380929
  C      -5.193742      2.478107      1.483390
  C      -5.312842      0.965502      1.668082
  N      -4.052066      0.299958      1.991641
  C      -3.587466      0.620544      3.338340
  C      -2.196128      0.045290      3.568087
  C      -2.105522     -1.460537      3.281308
  C      -2.890747     -1.960461      2.051217
  C      -2.005395     -1.850807      0.766745
  C      -0.885397     -2.918837      0.661491
  C       0.277340     -2.259536     -0.124671
  C      -0.285794     -0.915036     -0.617418
  C      -1.263991     -0.528559      0.493863
  C      -4.199380     -1.149057      1.882697
  C      -9.844057      1.157083      5.881049
  C     -10.061990      0.873757      4.393858
  C      -9.960578     -0.607597      4.012894
  C      -8.556762     -1.178827      4.201743
  N      -8.449174     -2.597690      3.881208
  C      -8.702870     -2.866267      2.459534
  C      -8.177184     -4.260215      2.087312
  C      -8.190509     -5.167005      3.314289
  C      -7.163651     -4.677280      4.384128
  C      -7.721540     -5.007494      5.800378
  C      -6.835146     -4.543014      6.981841
  C      -7.065558     -5.558669      8.129568
  C      -8.226275     -6.449380      7.652033
  C      -8.027793     -6.479011      6.134187
  C      -7.138587     -3.131235      4.248226
  C      -3.379489     -1.194861     10.876694
  C      -3.581988     -2.628651     11.370128
  C      -2.765196     -3.679505     10.608781
  C      -3.178924     -3.806206      9.144142
  N      -2.408962     -4.787871      8.383448
  C      -2.703593     -6.162732      8.774406
  C      -1.796439     -7.129628      8.024966
  C      -1.945392     -6.953154      6.514311
  C      -1.800493     -5.489179      6.018079
  C      -0.308147     -5.042469      5.925032
  C      -0.099475     -3.707501      5.191375
  C       1.332508     -3.314063      5.552734
  C       1.412065     -3.643662      7.050263
  C       0.519066     -4.895977      7.240345
  C      -2.636658     -4.597324      6.950911
  H      -3.441260      4.676561     -0.611059
  H      -3.826252      4.907309      1.107900
  H      -5.134440      4.815270     -0.088461
  H      -3.218948      2.494623      0.619950
  H      -4.517971      2.402570     -0.563297
  H      -4.901203      2.959949      2.431548
  H      -6.200426      2.866418      1.251069
  H      -6.088207      0.744708      2.440679
  H      -5.680526      0.524069      0.726203
  H      -4.304583      0.222299      4.096711
  H      -3.557804      1.712377      3.463527
  H      -1.901134      0.223242      4.614515
  H      -1.492685      0.612971      2.942679
  H      -2.490452     -2.001263      4.151736
  H      -1.049475     -1.754115      3.180512
  H      -2.674826     -1.978289     -0.102274
  H      -1.252192     -3.822118      0.155154
  H      -0.564295     -3.237977      1.663439
  H       1.131902     -2.076400      0.545266
  H       0.646024     -2.892163     -0.944742
  H       0.493949     -0.159753     -0.794708
  H      -0.832972     -1.054278     -1.565101
  H      -0.683710     -0.221536      1.377250
  H      -1.944371      0.293913      0.240084
  H      -4.909810     -1.520086      2.655119
  H      -4.633993     -1.378388      0.896340
  H     -10.545300      0.573951      6.498294
  H      -8.824890      0.900920      6.205091
  H     -10.002101      2.221070      6.109553
  H     -11.057416      1.244235      4.100552
  H      -9.334623      1.451188      3.797049
  H     -10.266232     -0.724277      2.961448
  H     -10.669889     -1.200350      4.616001
  H      -7.840924     -0.575945      3.590038
  H      -8.249783     -1.059670      5.252607
  H      -9.785959     -2.803833      2.272157
  H      -8.213766     -2.092332      1.823275
  H      -8.781938     -4.682994      1.271536
  H      -7.144090     -4.187121      1.710523
  H      -8.007644     -6.207528      3.022257
  H      -9.195143     -5.149306      3.763524
  H      -8.682047     -4.462456      5.854467
  H      -5.782925     -4.537800      6.662238
  H      -7.085758     -3.518594      7.292718
  H      -7.271557     -5.072874      9.094109
  H      -6.164354     -6.176338      8.271806
  H      -9.193943     -5.976675      7.889886
  H      -8.222919     -7.447161      8.115310
  H      -8.892319     -6.878072      5.584073
  H      -7.158231     -7.115185      5.907441
  H      -6.838123     -2.680399      5.199957
  H      -6.369519     -2.844779      3.505506
  H      -3.729469     -1.059020      9.842835
  H      -3.929045     -0.478710     11.504602
  H      -2.314446     -0.916374     10.904705
  H      -4.652544     -2.891604     11.313220
  H      -3.312443     -2.682500     12.437069
  H      -1.692853     -3.423824     10.651919
  H      -2.878671     -4.649247     11.117573
  H      -3.028832     -2.833340      8.650022
  H      -4.272754     -4.025861      9.088969
  H      -3.772919     -6.409947      8.560162
  H      -2.557048     -6.268648      9.858060
  H      -0.755526     -6.966244      8.339067
  H      -2.058067     -8.163267      8.301323
  H      -2.958360     -7.280304      6.222911
  H      -1.232451     -7.606636      5.988230
  H       0.197164     -5.812854      5.318118
  H      -0.801727     -2.946429      5.569025
  H      -0.275561     -3.791182      4.111187
  H       2.043238     -3.939609      4.986052
  H       1.565880     -2.263070      5.327215
  H       0.997923     -2.802284      7.629007
  H       2.442045     -3.797888      7.402783
  H       1.126406     -5.796810      7.412165
  H      -0.142327     -4.774467      8.105183
  H      -3.705633     -4.792969      6.699501
  H      -2.445882     -3.543909      6.706841
  N      -4.322539     -2.858083      4.981865
  N      -4.445730     -1.990370      5.986006
  H      -4.467592     -2.406458      6.926786
  H      -5.197634     -1.305284      5.857491
