148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6408.952863466719
  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
  H      -4.279333     -1.909020      5.833788
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6408.997913631040
  N      -3.514214     -3.327785      2.247885
  C      -4.044989     -4.056964      1.106707
  C      -3.550002     -5.495982      1.181086
  N      -3.830366     -6.034320      2.524517
  C      -5.101445     -6.772794      2.566943
  C      -5.692478     -6.615579      3.967788
  N      -5.835745     -5.197542      4.248742
  Mo     -4.021167     -4.344568      3.936923
  N      -2.282940     -5.119370      4.640364
  C      -1.669483     -5.936169      3.599099
  C      -2.712614     -6.869898      2.996365
  H      -0.827250     -6.536655      3.963848
  H      -1.277660     -5.282790      2.801220
  H      -3.077904     -7.541576      3.780203
  H      -2.300654     -7.479418      2.176088
  H      -6.634287     -7.175220      4.008344
  H      -5.017804     -7.087409      4.703243
  H      -5.798634     -6.315063      1.856055
  H      -4.957352     -7.830202      2.291607
  H      -3.728457     -3.644395      0.140313
  H      -5.152463     -4.044203      1.088398
  H      -2.466126     -5.479258      1.027083
  H      -4.004222     -6.124102      0.400767
  C      -3.830556      4.377717      0.190320
  C      -4.062094      2.875654      0.348492
  C      -5.187957      2.563165      1.335410
  C      -5.418055      1.059752      1.519246
  N      -4.226062      0.330869      1.940954
  C      -3.841417      0.601051      3.313244
  C      -2.442314      0.053379      3.569684
  C      -2.260885     -1.414671      3.168684
  C      -3.096484     -1.937060      1.967746
  C      -2.239025     -1.892225      0.665047
  C      -1.081833     -2.927206      0.653045
  C       0.177652     -2.167270      0.203201
  C      -0.373120     -0.939687     -0.527377
  C      -1.567862     -0.545054      0.343473
  C      -4.390550     -1.098300      1.765756
  C     -10.162653      0.938241      5.725125
  C     -10.071970      0.818427      4.203278
  C      -9.881425     -0.620652      3.708815
  C      -8.472845     -1.154636      3.979751
  N      -8.354172     -2.587161      3.744672
  C      -8.535594     -2.940433      2.337628
  C      -8.065929     -4.377753      2.087488
  C      -8.208376     -5.181561      3.375506
  C      -7.187478     -4.687074      4.439896
  C      -7.776797     -4.977135      5.862192
  C      -6.790330     -4.721315      7.024624
  C      -7.172575     -5.707104      8.152408
  C      -8.452495     -6.401002      7.663896
  C      -8.293389     -6.397927      6.143156
  C      -7.121938     -3.138659      4.272920
  C      -2.399793     -1.460206     11.168453
  C      -3.157246     -2.747852     11.496936
  C      -2.666358     -3.959889     10.697077
  C      -3.105645     -3.908035      9.231343
  N      -2.401891     -4.873116      8.393875
  C      -2.811718     -6.247741      8.627846
  C      -1.908361     -7.185566      7.837032
  C      -2.022942     -6.878944      6.347954
  C      -1.741587     -5.393538      5.984543
  C      -0.203578     -5.071531      5.986470
  C       0.123459     -3.824997      5.130130
  C       1.338329     -3.178088      5.795079
  C       1.050897     -3.373086      7.282719
  C       0.469000     -4.792406      7.361389
  C      -2.523277     -4.518586      6.987248
  H      -3.024366      4.573314     -0.523455
  H      -3.556085      4.829615      1.149340
  H      -4.736963      4.874053     -0.172596
  H      -3.144503      2.391627      0.701367
  H      -4.308648      2.436303     -0.627595
  H      -4.964432      3.034299      2.301061
  H      -6.127977      3.003456      0.977458
  H      -6.253550      0.903503      2.234870
  H      -5.732600      0.638445      0.554568
  H      -4.582155      0.160522      4.021581
  H      -3.834450      1.683233      3.482906
  H      -2.199708      0.172151      4.633753
  H      -1.742505      0.686340      3.012559
  H      -2.515958     -2.069673      4.000252
  H      -1.199454     -1.586846      2.954778
  H      -2.905944     -2.104437     -0.182757
  H      -1.307872     -3.736039     -0.052134
  H      -0.955284     -3.383214      1.641003
  H       0.757707     -1.843140      1.076322
  H       0.832101     -2.779697     -0.425965
  H       0.363802     -0.135264     -0.622333
  H      -0.709810     -1.218558     -1.534414
  H      -1.195634     -0.064365      1.250721
  H      -2.256878      0.146333     -0.147748
  H      -5.151807     -1.496774      2.473591
  H      -4.767507     -1.283950      0.750888
  H     -10.980680      0.320104      6.109285
  H      -9.234826      0.617577      6.208729
  H     -10.351405      1.976275      6.015504
  H     -10.996571      1.214735      3.765139
  H      -9.246053      1.440793      3.831819
  H     -10.080448     -0.650530      2.630610
  H     -10.605725     -1.281966      4.201856
  H      -7.745468     -0.584172      3.363083
  H      -8.222599     -0.977662      5.033518
  H      -9.603754     -2.852229      2.101175
  H      -7.983898     -2.239014      1.676916
  H      -8.650122     -4.827519      1.276901
  H      -7.012894     -4.380481      1.778838
  H      -8.095229     -6.251011      3.175081
  H      -9.215377     -5.027989      3.775057
  H      -8.634159     -4.294793      5.959466
  H      -5.769512     -4.909271      6.669488
  H      -6.841703     -3.684006      7.373418
  H      -7.322563     -5.199320      9.110776
  H      -6.379197     -6.450560      8.294437
  H      -9.333877     -5.810210      7.943309
  H      -8.571429     -7.407622      8.078403
  H      -9.228332     -6.624539      5.620859
  H      -7.543971     -7.147252      5.864086
  H      -6.944894     -2.676825      5.248652
  H      -6.249193     -2.915084      3.622146
  H      -2.543972     -1.162959     10.124613
  H      -2.748336     -0.639845     11.803387
  H      -1.326791     -1.594134     11.340394
  H      -4.230890     -2.603856     11.313195
  H      -3.036682     -2.963357     12.565986
  H      -1.570381     -4.004911     10.730375
  H      -3.052760     -4.871833     11.167917
  H      -2.869691     -2.912777      8.834384
  H      -4.205653     -4.040511      9.164421
  H      -3.869877     -6.404437      8.322832
  H      -2.731869     -6.465157      9.698283
  H      -0.873782     -7.066064      8.174290
  H      -2.206908     -8.225242      8.020499
  H      -3.056321     -7.087157      6.033071
  H      -1.359530     -7.543643      5.781062
  H       0.301359     -5.938059      5.537471
  H      -0.729078     -3.136529      5.150337
  H       0.309276     -4.082113      4.082145
  H       2.252691     -3.718401      5.517220
  H       1.464427     -2.127131      5.513084
  H       0.302729     -2.640179      7.614978
  H       1.940569     -3.254051      7.910100
  H       1.279158     -5.513657      7.521935
  H      -0.237277     -4.881363      8.186452
  H      -3.582480     -4.573367      6.667805
  H      -2.183379     -3.481922      6.874929
  N      -4.220454     -2.782190      5.212274
  H      -4.318815     -1.991844      5.855570
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.030756532417
  N      -3.502326     -3.327696      2.263385
  C      -4.028823     -4.060559      1.094952
  C      -3.536251     -5.500609      1.170914
  N      -3.829155     -6.041157      2.528077
  C      -5.115621     -6.780162      2.568229
  C      -5.705820     -6.609695      3.967221
  N      -5.831838     -5.175759      4.241066
  Mo     -4.017739     -4.322581      3.960553
  N      -2.294733     -5.137631      4.650309
  C      -1.665643     -5.975879      3.609315
  C      -2.711445     -6.900728      3.006448
  H      -0.833894     -6.582023      3.990989
  H      -1.250961     -5.334298      2.811800
  H      -3.089515     -7.569360      3.789855
  H      -2.308197     -7.513007      2.182941
  H      -6.655896     -7.155996      4.005456
  H      -5.044383     -7.090265      4.709907
  H      -5.807087     -6.319795      1.850455
  H      -4.971735     -7.839101      2.296277
  H      -3.696873     -3.642605      0.136078
  H      -5.134622     -4.039767      1.057541
  H      -2.449156     -5.490523      1.025495
  H      -3.988336     -6.133049      0.391917
  C      -3.898313      4.395648      0.149937
  C      -4.102522      2.888860      0.321488
  C      -5.215311      2.557886      1.319856
  C      -5.427135      1.053126      1.519719
  N      -4.222840      0.337999      1.942871
  C      -3.829350      0.625510      3.313429
  C      -2.423602      0.092047      3.565121
  C      -2.237028     -1.379589      3.178810
  C      -3.074727     -1.921018      1.980710
  C      -2.207979     -1.884003      0.680413
  C      -1.042505     -2.918010      0.676083
  C       0.218243     -2.153638      0.225453
  C      -0.335364     -0.928259     -0.511488
  C      -1.536780     -0.533052      0.354709
  C      -4.378447     -1.094243      1.777710
  C     -10.246371      0.946811      5.689956
  C     -10.156955      0.820470      4.166061
  C      -9.951832     -0.619315      3.674629
  C      -8.537423     -1.137818      3.948519
  N      -8.393223     -2.573124      3.718603
  C      -8.566247     -2.934814      2.306659
  C      -8.069617     -4.366603      2.060356
  C      -8.201505     -5.167018      3.352980
  C      -7.196674     -4.655556      4.425347
  C      -7.778661     -4.945449      5.849585
  C      -6.795418     -4.673663      7.017721
  C      -7.174529     -5.660918      8.150784
  C      -8.448870     -6.370281      7.658151
  C      -8.287839     -6.371453      6.135112
  C      -7.151659     -3.099851      4.251103
  C      -2.322982     -1.486896     11.216651
  C      -3.090838     -2.770270     11.550458
  C      -2.614186     -3.989357     10.748935
  C      -3.060425     -3.933850      9.285031
  N      -2.376009     -4.905301      8.433164
  C      -2.795066     -6.280740      8.666053
  C      -1.910562     -7.221077      7.856932
  C      -2.039501     -6.904829      6.368683
  C      -1.747531     -5.419212      6.009542
  C      -0.206590     -5.100414      5.983370
  C       0.104697     -3.845876      5.124698
  C       1.335028     -3.200331      5.766281
  C       1.080971     -3.404238      7.261854
  C       0.500414     -4.827273      7.348065
  C      -2.513652     -4.540211      7.029751
  H      -3.099635      4.605155     -0.574911
  H      -3.622662      4.862908      1.106530
  H      -4.819441      4.877565     -0.208929
  H      -3.169485      2.421885      0.668763
  H      -4.346179      2.433770     -0.652768
  H      -4.991999      3.041234      2.284266
  H      -6.168528      2.985162      0.970475
  H      -6.257896      0.893051      2.243759
  H      -5.745801      0.616052      0.559943
  H      -4.561580      0.184108      4.033135
  H      -3.832884      1.711776      3.474382
  H      -2.173511      0.220791      4.629576
  H      -1.728232      0.726271      2.997613
  H      -2.483177     -2.011188      4.030632
  H      -1.171812     -1.555883      2.966755
  H      -2.871137     -2.098895     -0.172121
  H      -1.264747     -3.733500     -0.027804
  H      -0.915019     -3.373145      1.668064
  H       0.795656     -1.822072      1.101947
  H       0.882461     -2.767309     -0.397904
  H       0.400745     -0.118801     -0.608565
  H      -0.668551     -1.211300     -1.522684
  H      -1.168437     -0.045824      1.265886
  H      -2.226930      0.160972     -0.138983
  H      -5.135843     -1.495376      2.490140
  H      -4.758062     -1.290061      0.762641
  H     -11.060994      0.320649      6.081633
  H      -9.311976      0.636228      6.178312
  H     -10.445060      1.987297      5.980717
  H     -11.087747      1.207908      3.725115
  H      -9.338003      1.454203      3.786930
  H     -10.152652     -0.655697      2.593272
  H     -10.673452     -1.289145      4.169577
  H      -7.815858     -0.558254      3.329874
  H      -8.285467     -0.952245      5.003558
  H      -9.636928     -2.864667      2.064330
  H      -8.025092     -2.222216      1.645238
  H      -8.644539     -4.830860      1.247930
  H      -7.014333     -4.353378      1.748250
  H      -8.074330     -6.240191      3.163010
  H      -9.213483     -5.031034      3.753456
  H      -8.644023     -4.267701      5.938205
  H      -5.768957     -4.851821      6.670536
  H      -6.852961     -3.631511      7.359436
  H      -7.332045     -5.150906      9.110321
  H      -6.371418     -6.397841      8.300792
  H      -9.338952     -5.783419      7.932916
  H      -8.565500     -7.378268      8.079047
  H      -9.223586     -6.608752      5.611281
  H      -7.531907     -7.121703      5.858594
  H      -6.974858     -2.628986      5.225508
  H      -6.288293     -2.853162      3.596076
  H      -2.467677     -1.185927     10.168874
  H      -2.660603     -0.657316     11.852754
  H      -1.245541     -1.628452     11.384566
  H      -4.167986     -2.617053     11.371742
  H      -2.971907     -2.986010     12.622795
  H      -1.514469     -4.044728     10.777044
  H      -3.003530     -4.902482     11.223553
  H      -2.817195     -2.938044      8.884733
  H      -4.165700     -4.050040      9.224261
  H      -3.862460     -6.426716      8.374090
  H      -2.705583     -6.505092      9.737014
  H      -0.867527     -7.114109      8.184490
  H      -2.215089     -8.262547      8.036429
  H      -3.079709     -7.104900      6.060770
  H      -1.386791     -7.573004      5.786856
  H       0.286260     -5.968353      5.517878
  H      -0.748443     -3.153143      5.168454
  H       0.262959     -4.095627      4.066709
  H       2.246841     -3.739888      5.464352
  H       1.455843     -2.144800      5.483889
  H       0.336459     -2.671306      7.616014
  H       1.984686     -3.283940      7.874538
  H       1.315521     -5.552496      7.485173
  H      -0.185416     -4.924587      8.193902
  H      -3.581610     -4.582798      6.733902
  H      -2.181188     -3.497943      6.915180
  N      -4.204016     -2.855126      5.159285
  H      -4.300842     -2.062498      5.803516
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.052541651575
  N      -3.511818     -3.355174      2.258810
  C      -4.038223     -4.087223      1.084092
  C      -3.537210     -5.519777      1.149240
  N      -3.826459     -6.065479      2.506790
  C      -5.113614     -6.807155      2.549582
  C      -5.690430     -6.633127      3.946901
  N      -5.807669     -5.194671      4.217248
  Mo     -4.012821     -4.332192      3.950986
  N      -2.308662     -5.157890      4.627437
  C      -1.671010     -5.998383      3.589711
  C      -2.707302     -6.925134      2.988240
  H      -0.841098     -6.598375      3.983604
  H      -1.248470     -5.357036      2.796501
  H      -3.089641     -7.595843      3.768722
  H      -2.305572     -7.533696      2.161171
  H      -6.644373     -7.171205      3.992095
  H      -5.032256     -7.115744      4.690402
  H      -5.805897     -6.346160      1.831978
  H      -4.965020     -7.865065      2.276554
  H      -3.706454     -3.657043      0.131538
  H      -5.142485     -4.065673      1.049372
  H      -2.449427     -5.509199      1.003435
  H      -3.990201     -6.155412      0.373169
  C      -3.878630      4.394217      0.184502
  C      -4.086783      2.886864      0.347042
  C      -5.201822      2.549054      1.340502
  C      -5.425349      1.045951      1.531954
  N      -4.226770      0.319738      1.957926
  C      -3.840257      0.599440      3.334038
  C      -2.438167      0.061890      3.591019
  C      -2.252797     -1.409173      3.196895
  C      -3.083499     -1.936245      1.989008
  C      -2.208936     -1.888217      0.693588
  C      -1.034661     -2.916329      0.683331
  C       0.222100     -2.138868      0.235734
  C      -0.339687     -0.911737     -0.493132
  C      -1.544438     -0.529245      0.375438
  C      -4.387866     -1.111797      1.785273
  C     -10.199531      0.927694      5.761960
  C     -10.130638      0.813175      4.235546
  C      -9.931987     -0.622201      3.727762
  C      -8.515638     -1.143044      3.982756
  N      -8.366766     -2.576305      3.736611
  C      -8.551331     -2.923799      2.319616
  C      -8.052791     -4.352885      2.054367
  C      -8.175855     -5.165119      3.340155
  C      -7.173165     -4.659872      4.414889
  C      -7.752563     -4.949072      5.838252
  C      -6.776401     -4.680838      7.015671
  C      -7.174961     -5.665024      8.147983
  C      -8.449941     -6.367208      7.644321
  C      -8.277731     -6.371266      6.121840
  C      -7.117293     -3.103173      4.251979
  C      -2.373563     -1.407905     11.144131
  C      -3.134101     -2.692298     11.493549
  C      -2.645722     -3.922234     10.714393
  C      -3.083843     -3.892698      9.248108
  N      -2.394570     -4.873398      8.408645
  C      -2.804690     -6.248964      8.663771
  C      -1.921166     -7.197715      7.865255
  C      -2.054039     -6.901924      6.372476
  C      -1.762968     -5.421609      6.000569
  C      -0.221868     -5.101786      5.976506
  C       0.099732     -3.849183      5.116058
  C       1.330712     -3.207323      5.762238
  C       1.068717     -3.406545      7.258204
  C       0.483587     -4.828675      7.345270
  C      -2.537687     -4.527908      7.000367
  H      -3.078088      4.610324     -0.538947
  H      -3.602761      4.857647      1.145208
  H      -4.798935      4.883705     -0.172249
  H      -3.153042      2.414189      0.690793
  H      -4.326868      2.435025     -0.631809
  H      -4.979528      3.026394      2.310568
  H      -6.154464      2.985909      0.996037
  H      -6.260425      0.887948      2.251292
  H      -5.744125      0.612785      0.568968
  H      -4.578091      0.154617      4.047214
  H      -3.845650      1.685735      3.501696
  H      -2.194295      0.182159      4.658961
  H      -1.735387      0.699622      3.034165
  H      -2.506161     -2.037752      4.052638
  H      -1.185970     -1.595292      2.994333
  H      -2.867401     -2.098525     -0.164212
  H      -1.252008     -3.730107     -0.026138
  H      -0.902771     -3.379572      1.672709
  H       0.797863     -1.805778      1.114336
  H       0.894722     -2.744353     -0.388835
  H       0.391235     -0.095351     -0.586902
  H      -0.671432     -1.189587     -1.508089
  H      -1.179851     -0.044167      1.291632
  H      -2.239123      0.167997     -0.110679
  H      -5.149362     -1.514951      2.493125
  H      -4.764149     -1.302756      0.766797
  H     -11.010840      0.298918      6.161863
  H      -9.258721      0.611613      6.238968
  H     -10.392859      1.966708      6.067731
  H     -11.066838      1.206653      3.808134
  H      -9.317787      1.452862      3.848225
  H     -10.146440     -0.649728      2.647159
  H     -10.651407     -1.297241      4.223168
  H      -7.801085     -0.556017      3.363477
  H      -8.249640     -0.967260      5.037377
  H      -9.624267     -2.852307      2.083987
  H      -8.016963     -2.200636      1.662494
  H      -8.631242     -4.811307      1.239753
  H      -6.999293     -4.335739      1.731411
  H      -8.049386     -6.238400      3.145050
  H      -9.187057     -5.039405      3.749902
  H      -8.615358     -4.264863      5.920624
  H      -5.745707     -4.863311      6.681821
  H      -6.827270     -3.635424      7.352452
  H      -7.336313     -5.153525      9.107515
  H      -6.379007     -6.408462      8.307990
  H      -9.339424     -5.772347      7.910560
  H      -8.581538     -7.373831      8.067610
  H      -9.213433     -6.601999      5.592013
  H      -7.527844     -7.132088      5.851064
  H      -6.922753     -2.639828      5.228075
  H      -6.262184     -2.847331      3.588205
  H      -2.511891     -1.121958     10.089298
  H      -2.719681     -0.567131     11.763765
  H      -1.293949     -1.536960     11.321153
  H      -4.213202     -2.549217     11.307499
  H      -3.024286     -2.889974     12.571596
  H      -1.544024     -3.971325     10.749720
  H      -3.028699     -4.833191     11.201917
  H      -2.845350     -2.900887      8.831327
  H      -4.190339     -4.011793      9.183440
  H      -3.873206     -6.404347      8.378125
  H      -2.713386     -6.455920      9.739190
  H      -0.876005     -7.085771      8.190322
  H      -2.221887     -8.239169      8.057812
  H      -3.095100     -7.108390      6.067421
  H      -1.401090     -7.575729      5.794873
  H       0.269971     -5.973751      5.515866
  H      -0.749836     -3.149058      5.155546
  H       0.257112     -4.100961      4.057653
  H       2.243179     -3.752496      5.466125
  H       1.461758     -2.152916      5.475619
  H       0.323119     -2.669830      7.607383
  H       1.968468     -3.284156      7.878621
  H       1.297716     -5.556800      7.483582
  H      -0.202886     -4.927688      8.192833
  H      -3.608898     -4.579458      6.708319
  H      -2.220913     -3.481432      6.866164
  N      -4.194293     -2.971254      5.058120
  H      -4.296516     -2.178274      5.699076
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.059207190944
  N      -3.472208     -3.383104      2.250227
  C      -3.965636     -4.103107      1.056709
  C      -3.470048     -5.533823      1.113643
  N      -3.801525     -6.093898      2.451252
  C      -5.095302     -6.824712      2.450543
  C      -5.703384     -6.652500      3.831503
  N      -5.806538     -5.212519      4.108862
  Mo     -4.013894     -4.346866      3.922041
  N      -2.356180     -5.208287      4.630639
  C      -1.687718     -6.036674      3.607088
  C      -2.699347     -6.956521      2.957901
  H      -0.875409     -6.637682      4.034672
  H      -1.230306     -5.385411      2.842510
  H      -3.108812     -7.641238      3.711601
  H      -2.270423     -7.550502      2.133614
  H      -6.668699     -7.171647      3.854087
  H      -5.076634     -7.148675      4.592036
  H      -5.760755     -6.352878      1.715148
  H      -4.945350     -7.881485      2.173497
  H      -3.600535     -3.653332      0.125333
  H      -5.067286     -4.071699      0.992210
  H      -2.378399     -5.529470      1.000613
  H      -3.903153     -6.159495      0.317949
  C      -3.941383      4.345082      0.106847
  C      -4.118049      2.836965      0.284944
  C      -5.230814      2.485131      1.274076
  C      -5.433283      0.981873      1.474621
  N      -4.229262      0.277704      1.922222
  C      -3.867402      0.576694      3.300827
  C      -2.462015      0.063196      3.584650
  C      -2.253467     -1.413174      3.214513
  C      -3.053736     -1.955304      1.997208
  C      -2.158978     -1.907932      0.718855
  C      -0.968218     -2.915984      0.739223
  C       0.279279     -2.125084      0.289495
  C      -0.295335     -0.918849     -0.463236
  C      -1.513053     -0.542648      0.388284
  C      -4.366666     -1.157203      1.765373
  C     -10.039875      0.918508      5.998728
  C     -10.051843      0.841814      4.469669
  C      -9.893707     -0.580746      3.915525
  C      -8.475325     -1.123781      4.094335
  N      -8.349910     -2.548448      3.792130
  C      -8.597067     -2.843527      2.373731
  C      -8.116765     -4.264259      2.036933
  C      -8.189062     -5.128022      3.291929
  C      -7.160306     -4.657861      4.355925
  C      -7.715843     -4.968514      5.781175
  C      -6.736792     -4.713255      6.956880
  C      -7.143204     -5.700295      8.083783
  C      -8.421448     -6.393057      7.577007
  C      -8.250188     -6.388509      6.054815
  C      -7.081723     -3.101640      4.225783
  C      -2.472034     -1.324271     11.077752
  C      -3.196681     -2.619778     11.456062
  C      -2.683623     -3.851859     10.697692
  C      -3.127523     -3.857954      9.234288
  N      -2.424991     -4.838657      8.406904
  C      -2.794771     -6.217693      8.703892
  C      -1.914185     -7.169401      7.905963
  C      -2.076768     -6.903367      6.410302
  C      -1.812374     -5.428003      6.015713
  C      -0.276354     -5.089868      5.985644
  C       0.036091     -3.828548      5.136145
  C       1.271192     -3.192543      5.779974
  C       1.018714     -3.405998      7.274905
  C       0.443534     -4.831648      7.350836
  C      -2.604173     -4.533180      6.994314
  H      -3.142346      4.573073     -0.613874
  H      -3.681134      4.826249      1.062856
  H      -4.868795      4.812835     -0.259653
  H      -3.175760      2.386697      0.635373
  H      -4.340750      2.368174     -0.689943
  H      -5.024952      2.974121      2.242000
  H      -6.188936      2.905295      0.923980
  H      -6.277174      0.814011      2.182354
  H      -5.731190      0.534404      0.511715
  H      -4.608540      0.125594      4.006867
  H      -3.895279      1.663684      3.458586
  H      -2.235767      0.200437      4.654062
  H      -1.758630      0.702862      3.031480
  H      -2.514936     -2.025563      4.078871
  H      -1.182212     -1.596654      3.037967
  H      -2.799565     -2.140935     -0.146396
  H      -1.165168     -3.746122      0.043486
  H      -0.838279     -3.360652      1.737038
  H       0.840712     -1.767037      1.167540
  H       0.969731     -2.728999     -0.316183
  H       0.422095     -0.092100     -0.566231
  H      -0.614108     -1.217099     -1.476377
  H      -1.164534     -0.039612      1.300757
  H      -2.213484      0.139360     -0.110048
  H      -5.131697     -1.561612      2.468217
  H      -4.726530     -1.367371      0.745161
  H     -10.836881      0.290057      6.426035
  H      -9.081357      0.579052      6.420361
  H     -10.202735      1.950386      6.342654
  H     -11.002753      1.257158      4.099750
  H      -9.255098      1.484882      4.055802
  H     -10.158054     -0.578702      2.846002
  H     -10.600232     -1.260026      4.423153
  H      -7.778678     -0.520831      3.467847
  H      -8.163088     -0.988719      5.142051
  H      -9.677520     -2.756068      2.184515
  H      -8.086625     -2.098215      1.722787
  H      -8.727810     -4.689644      1.228459
  H      -7.078821     -4.238981      1.668987
  H      -8.066715     -6.192509      3.054176
  H      -9.187401     -5.030089      3.739707
  H      -8.576430     -4.283024      5.879048
  H      -5.705627     -4.898877      6.625686
  H      -6.778569     -3.668576      7.297311
  H      -7.298507     -5.194533      9.046976
  H      -6.352959     -6.449843      8.240231
  H      -9.308360     -5.796135      7.846768
  H      -8.560088     -7.400336      7.995350
  H      -9.186089     -6.610713      5.522702
  H      -7.506461     -7.152971      5.778572
  H      -6.822379     -2.663689      5.198577
  H      -6.262780     -2.838691      3.521313
  H      -2.617352     -1.063375     10.017783
  H      -2.837904     -0.478153     11.677767
  H      -1.389258     -1.418691     11.255271
  H      -4.280542     -2.507660     11.277228
  H      -3.077652     -2.793637     12.536932
  H      -1.581059     -3.875650     10.729827
  H      -3.040520     -4.763413     11.202876
  H      -2.914892     -2.869204      8.796894
  H      -4.232171     -3.999532      9.177182
  H      -3.866297     -6.402698      8.450709
  H      -2.674298     -6.394665      9.781460
  H      -0.865308     -7.041895      8.211348
  H      -2.197735     -8.210920      8.121516
  H      -3.118861     -7.131535      6.125948
  H      -1.423844     -7.575575      5.831599
  H       0.217226     -5.953545      5.512533
  H      -0.812023     -3.128023      5.190855
  H       0.181441     -4.067499      4.073411
  H       2.181934     -3.734565      5.473539
  H       1.404814     -2.137069      5.501038
  H       0.270370     -2.677432      7.634473
  H       1.918854     -3.281553      7.893721
  H       1.264113     -5.556168      7.467579
  H      -0.229944     -4.948245      8.205652
  H      -3.678879     -4.629262      6.724265
  H      -2.331358     -3.479132      6.826392
  N      -4.222292     -3.035244      5.000096
  H      -4.346967     -2.248139      5.642920
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.063821890979
  N      -3.447351     -3.409228      2.246254
  C      -3.949227     -4.120314      1.053033
  C      -3.457647     -5.549877      1.093955
  N      -3.801879     -6.121111      2.418796
  C      -5.104007     -6.833276      2.403331
  C      -5.719418     -6.653991      3.776628
  N      -5.796578     -5.211985      4.049986
  Mo     -4.002416     -4.353879      3.913957
  N      -2.389416     -5.267296      4.631776
  C      -1.709049     -6.083239      3.611353
  C      -2.711176     -6.989402      2.931178
  H      -0.911645     -6.691515      4.055822
  H      -1.228067     -5.423839      2.868287
  H      -3.134980     -7.686291      3.666073
  H      -2.269129     -7.572187      2.105635
  H      -6.698823     -7.147318      3.795403
  H      -5.112907     -7.162360      4.545468
  H      -5.754050     -6.350450      1.660832
  H      -4.965402     -7.891317      2.124882
  H      -3.584564     -3.659313      0.128222
  H      -5.051834     -4.082588      0.998190
  H      -2.365257     -5.551288      0.987749
  H      -3.887448     -6.165050      0.287800
  C      -4.000579      4.295775      0.017374
  C      -4.152644      2.788795      0.217135
  C      -5.259199      2.432296      1.210137
  C      -5.447139      0.930006      1.422721
  N      -4.240481      0.243314      1.890281
  C      -3.896782      0.561548      3.269053
  C      -2.490615      0.064208      3.575630
  C      -2.269935     -1.418971      3.232081
  C      -3.041431     -1.971078      2.005285
  C      -2.123985     -1.900604      0.744788
  C      -0.921453     -2.893566      0.771587
  C       0.318488     -2.086819      0.329634
  C      -0.266348     -0.881430     -0.415936
  C      -1.489006     -0.525341      0.435872
  C      -4.361819     -1.194415      1.754437
  C      -9.936051      0.950488      6.098546
  C      -9.992118      0.873010      4.571513
  C      -9.852785     -0.548871      4.011602
  C      -8.437061     -1.103214      4.165436
  N      -8.323861     -2.522188      3.833297
  C      -8.603297     -2.789783      2.416132
  C      -8.131395     -4.204016      2.042630
  C      -8.174234     -5.097971      3.277119
  C      -7.135828     -4.639404      4.336332
  C      -7.673480     -4.965226      5.761625
  C      -6.706514     -4.687830      6.938840
  C      -7.110469     -5.668632      8.071169
  C      -8.372163     -6.387335      7.558885
  C      -8.186379     -6.391545      6.038514
  C      -7.044383     -3.086711      4.214680
  C      -2.567663     -1.315955     11.047797
  C      -3.266055     -2.622866     11.432044
  C      -2.727093     -3.849240     10.683541
  C      -3.161636     -3.870225      9.218349
  N      -2.441073     -4.842927      8.397955
  C      -2.769321     -6.227360      8.723058
  C      -1.888072     -7.175337      7.920089
  C      -2.070396     -6.923299      6.423901
  C      -1.835834     -5.447606      6.019096
  C      -0.307720     -5.077262      5.978629
  C      -0.023550     -3.791869      5.158340
  C       1.219681     -3.164366      5.794444
  C       0.994223     -3.415925      7.286842
  C       0.440435     -4.849925      7.335381
  C      -2.649537     -4.565865      6.983950
  H      -3.205658      4.528378     -0.706108
  H      -3.748251      4.796041      0.965569
  H      -4.934598      4.744774     -0.355335
  H      -3.202440      2.357299      0.569863
  H      -4.366997      2.302119     -0.750870
  H      -5.061370      2.933245      2.173653
  H      -6.222174      2.840003      0.858306
  H      -6.298752      0.756756      2.120639
  H      -5.727853      0.468865      0.461096
  H      -4.640962      0.108625      3.971115
  H      -3.939619      1.649401      3.415403
  H      -2.277497      0.219270      4.645024
  H      -1.784867      0.699884      3.021524
  H      -2.548243     -2.013961      4.103642
  H      -1.195402     -1.605984      3.084097
  H      -2.745427     -2.126940     -0.135149
  H      -1.104696     -3.725663      0.074676
  H      -0.791392     -3.339638      1.768542
  H       0.872621     -1.726795      1.211470
  H       1.018943     -2.679287     -0.275528
  H       0.441894     -0.046363     -0.513846
  H      -0.580512     -1.175259     -1.431805
  H      -1.146321     -0.032862      1.356308
  H      -2.193175      0.159833     -0.052199
  H      -5.125968     -1.593339      2.460993
  H      -4.715580     -1.424874      0.736788
  H     -10.722961      0.326355      6.549931
  H      -8.968607      0.607111      6.495326
  H     -10.084226      1.982440      6.448337
  H     -10.950338      1.293374      4.227204
  H      -9.206769      1.514795      4.134547
  H     -10.136491     -0.544120      2.947292
  H     -10.556874     -1.223809      4.528181
  H      -7.742179     -0.491919      3.543031
  H      -8.111977     -0.990451      5.211755
  H      -9.686642     -2.694085      2.249631
  H      -8.104164     -2.033156      1.769711
  H      -8.758797     -4.611837      1.237647
  H      -7.101759     -4.172115      1.650453
  H      -8.045376     -6.155230      3.013231
  H      -9.167539     -5.025165      3.741610
  H      -8.547104     -4.295903      5.860382
  H      -5.669530     -4.864255      6.620992
  H      -6.760471     -3.639912      7.267590
  H      -7.279926     -5.157255      9.028830
  H      -6.309713     -6.404128      8.242607
  H      -9.272642     -5.805081      7.815317
  H      -8.498364     -7.392866      7.984708
  H      -9.110504     -6.634930      5.495759
  H      -7.426486     -7.144841      5.775205
  H      -6.739124     -2.656384      5.177178
  H      -6.253174     -2.824786      3.479787
  H      -2.704522     -1.068859      9.983592
  H      -2.958560     -0.470571     11.632581
  H      -1.485220     -1.382084     11.238728
  H      -4.351960     -2.534442     11.252505
  H      -3.147849     -2.787130     12.514443
  H      -1.624468     -3.853718     10.723398
  H      -3.068912     -4.764728     11.191467
  H      -2.966829     -2.880396      8.775150
  H      -4.263968     -4.029989      9.156807
  H      -3.842771     -6.440427      8.500083
  H      -2.621212     -6.383188      9.800181
  H      -0.837481     -7.039667      8.214111
  H      -2.159413     -8.217756      8.146121
  H      -3.111513     -7.173118      6.153178
  H      -1.412989     -7.587905      5.842274
  H       0.190786     -5.919610      5.474195
  H      -0.873797     -3.097932      5.250151
  H       0.098917     -4.000220      4.086532
  H       2.127640     -3.693855      5.459242
  H       1.346697     -2.102790      5.537844
  H       0.241451     -2.706851      7.674993
  H       1.900800     -3.292380      7.896124
  H       1.273433     -5.565911      7.409632
  H      -0.209176     -4.999655      8.202105
  H      -3.723805     -4.706784      6.730036
  H      -2.420509     -3.505075      6.796362
  N      -4.209253     -3.043849      5.008032
  H      -4.337233     -2.262324      5.657150
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.067153310782
  N      -3.449602     -3.391955      2.254332
  C      -3.955491     -4.103314      1.064671
  C      -3.447998     -5.525174      1.092087
  N      -3.787495     -6.110311      2.407447
  C      -5.087898     -6.817116      2.393082
  C      -5.698061     -6.632633      3.764698
  N      -5.761158     -5.188718      4.027188
  Mo     -3.980966     -4.308698      3.935638
  N      -2.411570     -5.276840      4.647756
  C      -1.712058     -6.067289      3.624834
  C      -2.698151     -6.969952      2.921183
  H      -0.919146     -6.673828      4.078740
  H      -1.222653     -5.391605      2.901527
  H      -3.124915     -7.680306      3.641852
  H      -2.239507     -7.541211      2.096704
  H      -6.686586     -7.106004      3.794299
  H      -5.097976     -7.143755      4.536871
  H      -5.734689     -6.333481      1.648304
  H      -4.952730     -7.875676      2.114998
  H      -3.602064     -3.624398      0.144110
  H      -5.059464     -4.075887      1.026191
  H      -2.355689     -5.517417      0.985101
  H      -3.869111     -6.136722      0.277948
  C      -4.092494      4.298042     -0.062527
  C      -4.213270      2.792085      0.152979
  C      -5.304144      2.423632      1.156647
  C      -5.469591      0.921425      1.375511
  N      -4.253239      0.253726      1.845284
  C      -3.911851      0.588784      3.220461
  C      -2.502344      0.106751      3.532390
  C      -2.275237     -1.384095      3.214445
  C      -3.043410     -1.951513      1.999052
  C      -2.127275     -1.923763      0.735596
  C      -0.953975     -2.948281      0.777809
  C       0.299128     -2.195175      0.284382
  C      -0.264566     -0.995849     -0.485443
  C      -1.455438     -0.577662      0.381161
  C      -4.365405     -1.186346      1.734629
  C      -9.900389      0.999448      6.107191
  C      -9.948401      0.909566      4.582168
  C      -9.807346     -0.514931      4.031550
  C      -8.400746     -1.079213      4.211745
  N      -8.290466     -2.493385      3.860612
  C      -8.557195     -2.739471      2.437222
  C      -8.085950     -4.147634      2.047948
  C      -8.131039     -5.063097      3.264023
  C      -7.099659     -4.612662      4.337523
  C      -7.633950     -4.961306      5.753034
  C      -6.693836     -4.655052      6.938347
  C      -7.093880     -5.632691      8.072433
  C      -8.326751     -6.388707      7.545066
  C      -8.113827     -6.398207      6.028548
  C      -7.010481     -3.064407      4.233993
  C      -2.629950     -1.420428     11.154502
  C      -3.305833     -2.747413     11.501357
  C      -2.748005     -3.947282     10.725027
  C      -3.173354     -3.939210      9.258174
  N      -2.439902     -4.883742      8.417529
  C      -2.741791     -6.277142      8.731500
  C      -1.863563     -7.206457      7.904877
  C      -2.052031     -6.925881      6.414556
  C      -1.848032     -5.438749      6.035058
  C      -0.334086     -5.031736      5.996511
  C      -0.075548     -3.732307      5.195542
  C       1.168806     -3.104851      5.827723
  C       0.954432     -3.374644      7.317050
  C       0.421546     -4.814945      7.351643
  C      -2.679441     -4.597553      7.010422
  H      -3.308551      4.541027     -0.793472
  H      -3.842865      4.813876      0.877331
  H      -5.036632      4.726547     -0.431863
  H      -3.251593      2.381450      0.498068
  H      -4.425183      2.291639     -0.808101
  H      -5.109701      2.933181      2.115833
  H      -6.275514      2.816351      0.811472
  H      -6.320085      0.735466      2.072082
  H      -5.742119      0.450802      0.416431
  H      -4.650569      0.133100      3.926180
  H      -3.967411      1.676692      3.357299
  H      -2.290439      0.278618      4.598811
  H      -1.800241      0.738456      2.971710
  H      -2.553304     -1.957757      4.101117
  H      -1.200962     -1.573415      3.073474
  H      -2.756301     -2.152282     -0.138382
  H      -1.174858     -3.800058      0.117223
  H      -0.817019     -3.363155      1.786682
  H       0.881459     -1.824304      1.142773
  H       0.969570     -2.827343     -0.313421
  H       0.465507     -0.186953     -0.626940
  H      -0.610789     -1.309439     -1.484448
  H      -1.074362     -0.076917      1.280215
  H      -2.146812      0.120263     -0.104954
  H      -5.126149     -1.570778      2.451276
  H      -4.722001     -1.437498      0.723543
  H     -10.689631      0.380797      6.560668
  H      -8.937287      0.659231      6.514904
  H     -10.049645      2.033090      6.449444
  H     -10.902085      1.330822      4.227904
  H      -9.160959      1.547563      4.144399
  H     -10.073381     -0.514130      2.963399
  H     -10.526487     -1.182369      4.536111
  H      -7.686578     -0.463962      3.613488
  H      -8.098458     -0.982770      5.265984
  H      -9.637292     -2.634897      2.259019
  H      -8.047281     -1.976250      1.807629
  H      -8.709864     -4.541390      1.233569
  H      -7.055176     -4.112884      1.658249
  H      -7.993865     -6.112010      2.978971
  H      -9.129842     -5.009690      3.720522
  H      -8.526054     -4.315046      5.845417
  H      -5.648446     -4.814697      6.642182
  H      -6.769746     -3.604901      7.254217
  H      -7.289647     -5.118007      9.022645
  H      -6.275391     -6.343903      8.264711
  H      -9.247747     -5.831579      7.781438
  H      -8.433195     -7.393279      7.976777
  H      -9.017231     -6.671612      5.466716
  H      -7.329110     -7.131759      5.784808
  H      -6.699440     -2.643501      5.197641
  H      -6.220738     -2.792756      3.503358
  H      -2.759724     -1.150103     10.096074
  H      -3.040446     -0.594979     11.752980
  H      -1.548702     -1.469470     11.353316
  H      -4.392758     -2.672434     11.324802
  H      -3.189272     -2.936832     12.579454
  H      -1.645991     -3.940110     10.772641
  H      -3.079308     -4.878633     11.208779
  H      -2.993041     -2.937446      8.837277
  H      -4.273510     -4.111769      9.189522
  H      -3.817378     -6.501711      8.525985
  H      -2.574811     -6.441489      9.803887
  H      -0.812793     -7.082878      8.199268
  H      -2.135782     -8.252287      8.111488
  H      -3.088514     -7.192314      6.141955
  H      -1.385122     -7.567541      5.820109
  H       0.178872     -5.856275      5.478989
  H      -0.929098     -3.046134      5.309649
  H       0.032996     -3.921347      4.119090
  H       2.076374     -3.626444      5.480681
  H       1.293002     -2.041480      5.580568
  H       0.193687     -2.681089      7.714451
  H       1.860113     -3.243562      7.925135
  H       1.264103     -5.520647      7.407470
  H      -0.217980     -4.980886      8.221319
  H      -3.750743     -4.776221      6.768165
  H      -2.492893     -3.528162      6.835316
  N      -4.189723     -3.001207      5.046465
  H      -4.327873     -2.228098      5.701798
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.069141356019
  N      -3.455029     -3.394848      2.266606
  C      -3.976917     -4.104329      1.081256
  C      -3.456287     -5.521781      1.092057
  N      -3.787249     -6.123516      2.399776
  C      -5.089738     -6.818812      2.394704
  C      -5.688006     -6.628143      3.769990
  N      -5.733956     -5.182798      4.024163
  Mo     -3.959533     -4.295619      3.960564
  N      -2.430940     -5.323899      4.656809
  C      -1.718284     -6.090461      3.624676
  C      -2.700151     -6.984048      2.906237
  H      -0.924755     -6.700051      4.073479
  H      -1.229379     -5.401053      2.914129
  H      -3.126806     -7.704183      3.617622
  H      -2.233579     -7.547974      2.080885
  H      -6.684209     -7.081616      3.813953
  H      -5.087337     -7.143777      4.538866
  H      -5.737471     -6.331681      1.653135
  H      -4.966539     -7.878802      2.115648
  H      -3.648011     -3.612301      0.158777
  H      -5.081146     -4.089502      1.069022
  H      -2.364424     -5.504218      0.981599
  H      -3.871500     -6.126133      0.268801
  C      -4.182863      4.234781     -0.253892
  C      -4.284108      2.735473      0.010084
  C      -5.355174      2.386987      1.041533
  C      -5.503095      0.890636      1.304036
  N      -4.277148      0.248241      1.785346
  C      -3.929516      0.627748      3.148743
  C      -2.522312      0.149405      3.475167
  C      -2.311746     -1.355708      3.217995
  C      -3.058866     -1.945259      2.005069
  C      -2.116462     -1.899081      0.762265
  C      -0.918913     -2.892484      0.832117
  C       0.322200     -2.112571      0.352477
  C      -0.258384     -0.927315     -0.426816
  C      -1.470018     -0.537040      0.423464
  C      -4.383738     -1.196215      1.721456
  C      -9.796672      1.084388      6.109473
  C      -9.859074      0.970392      4.587176
  C      -9.741602     -0.463515      4.056950
  C      -8.348056     -1.053243      4.250769
  N      -8.257699     -2.466458      3.889338
  C      -8.526868     -2.700016      2.463383
  C      -8.068246     -4.107956      2.064430
  C      -8.112917     -5.034414      3.271296
  C      -7.073698     -4.597902      4.349872
  C      -7.604166     -4.953403      5.762282
  C      -6.677127     -4.616739      6.946417
  C      -7.073976     -5.577738      8.095123
  C      -8.287290     -6.365715      7.568008
  C      -8.057543     -6.395572      6.053983
  C      -6.980480     -3.051938      4.255770
  C      -2.697470     -1.527174     11.210635
  C      -3.363043     -2.864547     11.533559
  C      -2.788234     -4.048497     10.746231
  C      -3.192517     -4.018734      9.274271
  N      -2.444222     -4.947358      8.428374
  C      -2.728874     -6.346983      8.731491
  C      -1.837122     -7.258418      7.900815
  C      -2.019186     -6.967595      6.412114
  C      -1.847151     -5.471486      6.039022
  C      -0.350163     -5.022788      5.979401
  C      -0.153853     -3.680452      5.235778
  C       1.100194     -3.057458      5.852368
  C       0.941969     -3.400563      7.333812
  C       0.443831     -4.853564      7.319554
  C      -2.687428     -4.652109      7.023111
  H      -3.412261      4.463900     -1.003558
  H      -3.924916      4.783333      0.665196
  H      -5.136707      4.642410     -0.622317
  H      -3.312140      2.344921      0.350153
  H      -4.506594      2.203557     -0.931706
  H      -5.152855      2.926329      1.982636
  H      -6.335229      2.760985      0.699468
  H      -6.347773      0.713472      2.010448
  H      -5.776115      0.389276      0.360501
  H      -4.667956      0.197872      3.870359
  H      -3.980241      1.719799      3.249888
  H      -2.304946      0.361612      4.533402
  H      -1.816710      0.751228      2.886123
  H      -2.621818     -1.889130      4.118487
  H      -1.237211     -1.567195      3.111884
  H      -2.718153     -2.140210     -0.127940
  H      -1.106923     -3.756150      0.177050
  H      -0.787062     -3.295218      1.846620
  H       0.884049     -1.727964      1.218810
  H       1.014875     -2.730767     -0.234603
  H       0.454482     -0.101901     -0.561088
  H      -0.584235     -1.249333     -1.430191
  H      -1.110277     -0.032411      1.330858
  H      -2.170345      0.148039     -0.068911
  H      -5.139212     -1.557681      2.454861
  H      -4.745340     -1.481625      0.721188
  H     -10.588682      0.482392      6.580851
  H      -8.834196      0.740590      6.515917
  H      -9.931993      2.125001      6.436629
  H     -10.809755      1.399197      4.233528
  H      -9.067007      1.590936      4.132412
  H     -10.002286     -0.471245      2.987486
  H     -10.477210     -1.110604      4.564887
  H      -7.616106     -0.446339      3.665041
  H      -8.055592     -0.968789      5.308890
  H      -9.605649     -2.584189      2.284849
  H      -8.009582     -1.937510      1.838382
  H      -8.698171     -4.490501      1.248970
  H      -7.039007     -4.079409      1.670853
  H      -7.978549     -6.078096      2.969043
  H      -9.112490     -4.986260      3.727835
  H      -8.508823     -4.322910      5.848740
  H      -5.628638     -4.774136      6.661565
  H      -6.761986     -3.561314      7.241647
  H      -7.288496     -5.048537      9.033332
  H      -6.242540     -6.268159      8.310550
  H      -9.221854     -5.824009      7.786249
  H      -8.378219     -7.365101      8.015215
  H      -8.946347     -6.698042      5.483045
  H      -7.254614     -7.116075      5.832218
  H      -6.664038     -2.637034      5.219872
  H      -6.189430     -2.778216      3.527712
  H      -2.814606     -1.246228     10.153161
  H      -3.124534     -0.711983     11.811776
  H      -1.618207     -1.566445     11.423069
  H      -4.449677     -2.798020     11.350806
  H      -3.253533     -3.067766     12.610124
  H      -1.686834     -4.037439     10.811507
  H      -3.122848     -4.988317     11.210794
  H      -3.012811     -3.009691      8.870529
  H      -4.290832     -4.196736      9.189974
  H      -3.802687     -6.582837      8.523279
  H      -2.561906     -6.517667      9.802768
  H      -0.788900     -7.131460      8.203978
  H      -2.101924     -8.308283      8.097429
  H      -3.047414     -7.255737      6.131218
  H      -1.334655     -7.592799      5.820806
  H       0.168918     -5.805905      5.405904
  H      -1.016041     -3.019573      5.418882
  H      -0.085086     -3.811385      4.146614
  H       2.004147     -3.545468      5.450635
  H       1.196998     -1.981473      5.650231
  H       0.177697     -2.744826      7.785667
  H       1.863448     -3.274102      7.918968
  H       1.302108     -5.542062      7.314428
  H      -0.164378     -5.071646      8.200142
  H      -3.756412     -4.839433      6.777252
  H      -2.512555     -3.579264      6.864210
  N      -4.151196     -2.996951      5.092563
  H      -4.289907     -2.234275      5.758898
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.070215018848
  N      -3.461509     -3.372504      2.277457
  C      -3.983406     -4.076178      1.087161
  C      -3.448476     -5.489838      1.084183
  N      -3.783108     -6.111907      2.380431
  C      -5.087391     -6.799594      2.370771
  C      -5.687003     -6.613138      3.748170
  N      -5.727197     -5.168753      4.007309
  Mo     -3.954928     -4.275085      3.974352
  N      -2.455068     -5.348921      4.663687
  C      -1.725060     -6.095163      3.624847
  C      -2.699831     -6.977414      2.881114
  H      -0.933527     -6.710985      4.068324
  H      -1.232046     -5.393635      2.929902
  H      -3.128957     -7.711082      3.576811
  H      -2.220850     -7.528324      2.053651
  H      -6.686925     -7.057560      3.793612
  H      -5.085552     -7.133835      4.512958
  H      -5.733687     -6.307748      1.631119
  H      -4.971726     -7.859375      2.086740
  H      -3.670936     -3.571007      0.166343
  H      -5.087104     -4.077475      1.086465
  H      -2.355932     -5.458700      0.982996
  H      -3.849224     -6.085110      0.246772
  C      -4.214257      4.244086     -0.304297
  C      -4.307136      2.745752     -0.029245
  C      -5.358558      2.400934      1.024269
  C      -5.495139      0.905077      1.296551
  N      -4.262087      0.272849      1.773918
  C      -3.912092      0.663660      3.134608
  C      -2.510100      0.176944      3.469636
  C      -2.317571     -1.333457      3.234648
  C      -3.050903     -1.924928      2.013679
  C      -2.099509     -1.898578      0.774511
  C      -0.946234     -2.943540      0.831728
  C       0.320752     -2.221199      0.329192
  C      -0.218240     -1.002898     -0.429809
  C      -1.391120     -0.564263      0.450894
  C      -4.370608     -1.173489      1.720115
  C      -9.768523      1.134007      6.087753
  C      -9.876243      0.980470      4.571284
  C      -9.769051     -0.466054      4.074551
  C      -8.373772     -1.054826      4.260892
  N      -8.283516     -2.468350      3.898930
  C      -8.572121     -2.703898      2.476493
  C      -8.101169     -4.104550      2.067928
  C      -8.116388     -5.036583      3.272105
  C      -7.071851     -4.592031      4.344575
  C      -7.593553     -4.964118      5.756458
  C      -6.663369     -4.628224      6.939454
  C      -7.053737     -5.595824      8.086163
  C      -8.262185     -6.390302      7.556717
  C      -8.032921     -6.411836      6.042532
  C      -6.996740     -3.044388      4.250440
  C      -2.727101     -1.545956     11.228576
  C      -3.361706     -2.897693     11.554988
  C      -2.770604     -4.067373     10.758518
  C      -3.175506     -4.031481      9.286800
  N      -2.428032     -4.958830      8.437489
  C      -2.698189     -6.359812      8.745788
  C      -1.800459     -7.262129      7.911968
  C      -1.985730     -6.977699      6.422388
  C      -1.848349     -5.477742      6.039944
  C      -0.366136     -4.991936      5.965025
  C      -0.220060     -3.607687      5.289069
  C       1.046538     -3.000553      5.896248
  C       0.936405     -3.417642      7.364098
  C       0.450755     -4.874655      7.296353
  C      -2.690466     -4.669607      7.034328
  H      -3.456150      4.470143     -1.067945
  H      -3.942774      4.799235      0.607165
  H      -5.175408      4.646447     -0.659991
  H      -3.327931      2.359654      0.295279
  H      -4.547114      2.208307     -0.963718
  H      -5.141111      2.946266      1.958589
  H      -6.345707      2.768972      0.696120
  H      -6.333303      0.725604      2.010508
  H      -5.771564      0.396575      0.357661
  H      -4.655341      0.248133      3.859471
  H      -3.952788      1.757428      3.223459
  H      -2.293226      0.400393      4.525822
  H      -1.797396      0.763828      2.874544
  H      -2.663103     -1.846985      4.133972
  H      -1.244306     -1.564692      3.158601
  H      -2.706612     -2.102664     -0.121892
  H      -1.181508     -3.801703      0.184583
  H      -0.816498     -3.346108      1.846797
  H       0.919065     -1.872059      1.186272
  H       0.969022     -2.868159     -0.277645
  H       0.530571     -0.211222     -0.572826
  H      -0.580336     -1.300604     -1.428468
  H      -0.984299     -0.100168      1.359302
  H      -2.064236      0.166292     -0.013919
  H      -5.128789     -1.527527      2.454731
  H      -4.730689     -1.464676      0.720662
  H     -10.540788      0.538170      6.598730
  H      -8.790802      0.808350      6.472767
  H      -9.903115      2.182021      6.391674
  H     -10.839651      1.395733      4.235863
  H      -9.100085      1.591335      4.077259
  H     -10.044526     -0.497186      3.008990
  H     -10.498786     -1.099647      4.607833
  H      -7.647146     -0.447306      3.669864
  H      -8.073975     -0.969151      5.316995
  H      -9.655341     -2.603856      2.315810
  H      -8.076565     -1.933725      1.843194
  H      -8.737722     -4.493332      1.260398
  H      -7.078018     -4.061790      1.661005
  H      -7.965120     -6.075361      2.957854
  H      -9.111688     -5.009382      3.739210
  H      -8.502854     -4.341612      5.853020
  H      -5.616326     -4.785221      6.649239
  H      -6.748393     -3.574296      7.239880
  H      -7.272570     -5.071029      9.026079
  H      -6.216462     -6.280503      8.298756
  H      -9.200597     -5.856968      7.779194
  H      -8.343836     -7.392911      7.999059
  H      -8.918077     -6.721185      5.468620
  H      -7.222421     -7.123181      5.819032
  H      -6.674671     -2.624732      5.210717
  H      -6.215766     -2.761879      3.513624
  H      -2.859724     -1.266107     10.172178
  H      -3.166059     -0.741109     11.835403
  H      -1.644995     -1.563342     11.430713
  H      -4.451592     -2.853500     11.383884
  H      -3.235782     -3.101826     12.629812
  H      -1.669322     -4.042273     10.824989
  H      -3.094778     -5.014473     11.216160
  H      -2.993989     -3.021222      8.886690
  H      -4.273554     -4.208769      9.203793
  H      -3.771499     -6.605584      8.544645
  H      -2.522470     -6.528092      9.816185
  H      -0.752417     -7.125111      8.213537
  H      -2.054391     -8.314542      8.110916
  H      -3.006578     -7.288754      6.140542
  H      -1.285558     -7.591235      5.836682
  H       0.159022     -5.729929      5.339338
  H      -1.084118     -2.972694      5.542269
  H      -0.189486     -3.675430      4.191731
  H       1.942172     -3.458635      5.443174
  H       1.124824     -1.914502      5.744975
  H       0.178673     -2.792741      7.868543
  H       1.874100     -3.309151      7.927038
  H       1.312962     -5.556003      7.246494
  H      -0.142320     -5.134271      8.177035
  H      -3.759937     -4.866574      6.797333
  H      -2.526426     -3.594842      6.878205
  N      -4.141861     -2.988697      5.125311
  H      -4.288614     -2.237460      5.802743
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.070385400156
  N      -3.458582     -3.362744      2.277093
  C      -3.972775     -4.076276      1.087195
  C      -3.423392     -5.486916      1.085991
  N      -3.766096     -6.114380      2.377334
  C      -5.075993     -6.791603      2.365654
  C      -5.678555     -6.597700      3.743922
  N      -5.712341     -5.150723      4.001670
  Mo     -3.940217     -4.258461      3.983498
  N      -2.465785     -5.368470      4.683312
  C      -1.719678     -6.112648      3.647993
  C      -2.691252     -6.985893      2.885126
  H      -0.935566     -6.735802      4.094298
  H      -1.215530     -5.411364      2.961441
  H      -3.128515     -7.722624      3.572432
  H      -2.201292     -7.534905      2.062457
  H      -6.680376     -7.036835      3.792976
  H      -5.073797     -7.117243      4.506884
  H      -5.720027     -6.299441      1.623914
  H      -4.970619     -7.853808      2.085727
  H      -3.673508     -3.568826      0.163228
  H      -5.076017     -4.095061      1.090828
  H      -2.330337     -5.444440      0.996280
  H      -3.810547     -6.081566      0.241337
  C      -4.362674      4.149625     -0.555227
  C      -4.420718      2.657384     -0.235184
  C      -5.462984      2.319568      0.831184
  C      -5.556943      0.828976      1.150393
  N      -4.309118      0.249545      1.657140
  C      -3.987129      0.698220      3.007375
  C      -2.587085      0.240761      3.389637
  C      -2.386131     -1.276383      3.228261
  C      -3.058363     -1.915517      1.994333
  C      -2.070511     -1.905742      0.780913
  C      -0.899566     -2.926883      0.898292
  C       0.363398     -2.203848      0.382605
  C      -0.184637     -1.018198     -0.420940
  C      -1.373981     -0.570662      0.433723
  C      -4.385914     -1.200950      1.651456
  C      -9.498948      1.260360      6.220887
  C      -9.646285      1.116539      4.705836
  C      -9.604523     -0.331296      4.202537
  C      -8.234208     -0.981107      4.377680
  N      -8.196466     -2.387297      3.975302
  C      -8.498491     -2.570954      2.547791
  C      -8.070277     -3.971654      2.092804
  C      -8.103777     -4.944941      3.266098
  C      -7.048860     -4.564801      4.352956
  C      -7.579642     -4.984248      5.750188
  C      -6.654666     -4.684229      6.950504
  C      -7.050463     -5.690256      8.064104
  C      -8.251051     -6.473618      7.499080
  C      -8.010956     -6.443746      5.986692
  C      -6.930215     -3.015079      4.312586
  C      -2.874027     -1.704956     11.360896
  C      -3.459387     -3.089379     11.643737
  C      -2.830991     -4.216811     10.813069
  C      -3.226751     -4.150134      9.339114
  N      -2.453626     -5.040899      8.470423
  C      -2.684327     -6.454551      8.748747
  C      -1.750126     -7.309190      7.904202
  C      -1.916585     -6.996011      6.417326
  C      -1.848574     -5.482753      6.058794
  C      -0.390182     -4.926067      5.991806
  C      -0.294092     -3.558132      5.272872
  C       0.941741     -2.882901      5.872787
  C       0.828268     -3.251974      7.354132
  C       0.387264     -4.726301      7.337190
  C      -2.730534     -4.735397      7.073777
  H      -3.608662      4.369476     -1.325460
  H      -4.105061      4.737683      0.339990
  H      -5.333449      4.517489     -0.923363
  H      -3.432270      2.304302      0.100223
  H      -4.651163      2.087696     -1.153104
  H      -5.258186      2.899482      1.747632
  H      -6.459739      2.649415      0.491106
  H      -6.394082      0.645562      1.866408
  H      -5.811386      0.283611      0.225874
  H      -4.740129      0.305066      3.735078
  H      -4.039401      1.794694      3.049954
  H      -2.392917      0.512730      4.439139
  H      -1.867742      0.805433      2.781278
  H      -2.792230     -1.746335      4.125873
  H      -1.311157     -1.514249      3.224374
  H      -2.648731     -2.151329     -0.124942
  H      -1.108963     -3.816373      0.285500
  H      -0.777851     -3.281681      1.932476
  H       0.950319     -1.820796      1.233273
  H       1.024014     -2.861944     -0.199129
  H       0.554768     -0.220130     -0.579569
  H      -0.530686     -1.352835     -1.413887
  H      -0.980218     -0.081910      1.334606
  H      -2.050053      0.140250     -0.058017
  H      -5.149151     -1.546527      2.386124
  H      -4.722740     -1.532489      0.656096
  H     -10.277674      0.686178      6.747670
  H      -8.522173      0.902832      6.580552
  H      -9.594296      2.311555      6.530374
  H     -10.602241      1.566829      4.394062
  H      -8.858007      1.699392      4.196829
  H      -9.885080     -0.343442      3.137451
  H     -10.358336     -0.936061      4.736496
  H      -7.481604     -0.384806      3.806426
  H      -7.935944     -0.937484      5.437034
  H      -9.579897     -2.436727      2.397857
  H      -7.985706     -1.795689      1.934690
  H      -8.723054     -4.317534      1.278546
  H      -7.048865     -3.944204      1.680006
  H      -7.972742     -5.974143      2.909668
  H      -9.096454     -4.912856      3.737459
  H      -8.492836     -4.370245      5.862256
  H      -5.607270     -4.834892      6.658030
  H      -6.741165     -3.640851      7.285829
  H      -7.282759     -5.195749      9.017543
  H      -6.210815     -6.377085      8.262533
  H      -9.193975     -5.953092      7.733733
  H      -8.328496     -7.491834      7.906288
  H      -8.889610     -6.740693      5.395444
  H      -7.192675     -7.141503      5.747629
  H      -6.603052     -2.635914      5.288609
  H      -6.135555     -2.730991      3.588630
  H      -3.015985     -1.398243     10.312965
  H      -3.344766     -0.936730     11.991639
  H      -1.791787     -1.689117     11.565322
  H      -4.550613     -3.077070     11.473770
  H      -3.324728     -3.322397     12.711934
  H      -1.730939     -4.164166     10.887770
  H      -3.133572     -5.185647     11.240149
  H      -3.061426     -3.125757      8.968514
  H      -4.320041     -4.347782      9.244476
  H      -3.748566     -6.728090      8.533250
  H      -2.510512     -6.641791      9.816641
  H      -0.710826     -7.151154      8.226268
  H      -1.977208     -8.373537      8.072054
  H      -2.914373     -7.349660      6.105223
  H      -1.173463     -7.563479      5.836476
  H       0.186420     -5.654437      5.401396
  H      -1.184377     -2.950420      5.498730
  H      -0.249367     -3.658980      4.178417
  H       1.859260     -3.322280      5.444603
  H       0.978170     -1.799774      5.686176
  H       0.045364     -2.633941      7.826756
  H       1.756553     -3.093830      7.921507
  H       1.268811     -5.384223      7.341487
  H      -0.224071     -4.962526      8.212419
  H      -3.789847     -4.975985      6.831790
  H      -2.616028     -3.650651      6.944207
  N      -4.128729     -2.974171      5.132498
  H      -4.288870     -2.226318      5.811470
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.070580284682
  N      -3.505763     -3.309288      2.337137
  C      -4.033230     -4.002731      1.140549
  C      -3.479530     -5.412784      1.099587
  N      -3.795849     -6.072619      2.380396
  C      -5.101689     -6.757652      2.377490
  C      -5.685443     -6.591668      3.768772
  N      -5.728897     -5.150195      4.055853
  Mo     -3.958482     -4.249264      4.033250
  N      -2.475961     -5.380188      4.692746
  C      -1.732988     -6.090565      3.630096
  C      -2.708073     -6.948982      2.851745
  H      -0.939615     -6.719911      4.049834
  H      -1.241991     -5.367000      2.957372
  H      -3.131816     -7.708084      3.522784
  H      -2.222625     -7.470158      2.008783
  H      -6.682244     -7.041103      3.823414
  H      -5.062802     -7.118702      4.511752
  H      -5.761083     -6.258990      1.653784
  H      -4.994697     -7.814708      2.079819
  H      -3.753345     -3.474968      0.221736
  H      -5.136504     -4.028627      1.161456
  H      -2.388704     -5.363624      0.993197
  H      -3.880122     -5.988725      0.248288
  C      -4.174543      4.198149     -0.564629
  C      -4.294529      2.714331     -0.222560
  C      -5.336396      2.438144      0.861971
  C      -5.485306      0.957638      1.206588
  N      -4.251954      0.337539      1.700981
  C      -3.891146      0.795120      3.038811
  C      -2.508009      0.280435      3.408172
  C      -2.384019     -1.245776      3.281049
  C      -3.077714     -1.869340      2.053679
  C      -2.099212     -1.882388      0.833448
  C      -0.927734     -2.902476      0.957294
  C       0.329691     -2.193504      0.405600
  C      -0.226831     -1.018329     -0.406534
  C      -1.402886     -0.555106      0.457862
  C      -4.383800     -1.110627      1.718314
  C      -9.695124      1.251093      5.971563
  C      -9.867972      1.011134      4.471024
  C      -9.780689     -0.461638      4.052964
  C      -8.387250     -1.053205      4.250950
  N      -8.299704     -2.472702      3.908752
  C      -8.596266     -2.729880      2.491545
  C      -8.114981     -4.131884      2.096243
  C      -8.120061     -5.049268      3.314249
  C      -7.080379     -4.586972      4.380542
  C      -7.599041     -4.953011      5.798772
  C      -6.695691     -4.540989      6.983053
  C      -7.051901     -5.498220      8.152086
  C      -8.209987     -6.369393      7.628098
  C      -7.961059     -6.415606      6.117941
  C      -7.012658     -3.038279      4.273218
  C      -2.759426     -1.801470     11.430751
  C      -3.354682     -3.185359     11.696485
  C      -2.749767     -4.305459     10.838513
  C      -3.158542     -4.207799      9.369794
  N      -2.407694     -5.096879      8.479772
  C      -2.651818     -6.511199      8.739037
  C      -1.727159     -7.359223      7.877710
  C      -1.894453     -7.025126      6.395532
  C      -1.830248     -5.508107      6.053336
  C      -0.371534     -4.955411      5.961457
  C      -0.278221     -3.598504      5.224091
  C       0.970529     -2.922506      5.794906
  C       0.881450     -3.272649      7.282630
  C       0.421665     -4.742036      7.295123
  C      -2.696057     -4.769236      7.090896
  H      -3.421018      4.372790     -1.346265
  H      -3.880643      4.785648      0.319211
  H      -5.132526      4.602644     -0.926725
  H      -3.318820      2.322796      0.106959
  H      -4.562541      2.143354     -1.128930
  H      -5.094426      3.023060      1.765645
  H      -6.322798      2.802680      0.528280
  H      -6.314513      0.821156      1.939305
  H      -5.778394      0.409822      0.295474
  H      -4.651933      0.451951      3.783520
  H      -3.891668      1.893234      3.060319
  H      -2.280330      0.566095      4.447094
  H      -1.774756      0.795192      2.773481
  H      -2.827715     -1.678071      4.180022
  H      -1.323535     -1.540204      3.292526
  H      -2.686091     -2.145186     -0.061707
  H      -1.146079     -3.805755      0.369458
  H      -0.791347     -3.230846      1.998203
  H       0.935849     -1.800468      1.237241
  H       0.974249     -2.864352     -0.179037
  H       0.512509     -0.225030     -0.586256
  H      -0.587431     -1.366210     -1.389256
  H      -0.994560     -0.056321      1.346537
  H      -2.083244      0.150736     -0.034998
  H      -5.150297     -1.418706      2.466472
  H      -4.745489     -1.440716      0.731688
  H     -10.436017      0.676282      6.548977
  H      -8.695939      0.958006      6.326777
  H      -9.830555      2.313584      6.220266
  H     -10.847184      1.404667      4.155637
  H      -9.113150      1.591103      3.911475
  H     -10.068835     -0.544833      2.993399
  H     -10.508192     -1.059429      4.628763
  H      -7.659115     -0.455337      3.653270
  H      -8.089393     -0.954321      5.306400
  H      -9.682501     -2.646691      2.340448
  H      -8.116406     -1.962904      1.843459
  H      -8.753241     -4.537364      1.298614
  H      -7.093544     -4.084934      1.684916
  H      -7.954048     -6.089809      3.008627
  H      -9.112760     -5.024608      3.785113
  H      -8.540994     -4.378882      5.873910
  H      -5.641853     -4.660764      6.701035
  H      -6.832744     -3.485563      7.257250
  H      -7.316796     -4.960041      9.072455
  H      -6.182882     -6.131638      8.395227
  H      -9.177525     -5.881374      7.828642
  H      -8.241398     -7.365024      8.092555
  H      -8.820301     -6.788484      5.542137
  H      -7.108556     -7.085121      5.925428
  H      -6.704406     -2.607092      5.233560
  H      -6.226419     -2.759735      3.538050
  H      -2.912419     -1.475464     10.390846
  H      -3.215231     -1.041338     12.081322
  H      -1.674925     -1.799705     11.621362
  H      -4.447414     -3.158558     11.540820
  H      -3.207923     -3.438777     12.758101
  H      -1.648757     -4.269229     10.902877
  H      -3.062233     -5.277082     11.251227
  H      -2.977864     -3.180760      9.015001
  H      -4.255598     -4.385738      9.282283
  H      -3.718978     -6.771763      8.523806
  H      -2.474160     -6.717325      9.802567
  H      -0.686328     -7.210563      8.197974
  H      -1.959060     -8.424648      8.029786
  H      -2.891733     -7.375219      6.078230
  H      -1.150377     -7.584230      5.808406
  H       0.196106     -5.691229      5.371776
  H      -1.160076     -2.981776      5.454614
  H      -0.251429     -3.716612      4.132103
  H       1.878240     -3.369630      5.354953
  H       1.004619     -1.841496      5.596487
  H       0.115643     -2.639533      7.761877
  H       1.822488     -3.118745      7.829071
  H       1.293843     -5.411968      7.304828
  H      -0.185199     -4.953861      8.178972
  H      -3.758971     -4.999494      6.856533
  H      -2.575810     -3.683700      6.974946
  N      -4.133656     -2.999706      5.213922
  H      -4.292514     -2.272816      5.915295
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.070680046741
  N      -3.528885     -3.319838      2.297598
  C      -4.076086     -4.034301      1.120610
  C      -3.525120     -5.445871      1.089834
  N      -3.804877     -6.081796      2.391878
  C      -5.105148     -6.780922      2.434331
  C      -5.660658     -6.593342      3.834546
  N      -5.714586     -5.146051      4.097925
  Mo     -3.947817     -4.241983      4.009729
  N      -2.426902     -5.333320      4.647134
  C      -1.705256     -6.048150      3.576221
  C      -2.690854     -6.937890      2.846306
  H      -0.885933     -6.653517      3.981073
  H      -1.252837     -5.326672      2.874298
  H      -3.086335     -7.688961      3.543305
  H      -2.226379     -7.466514      1.996759
  H      -6.648499     -7.057599      3.916625
  H      -5.016129     -7.098571      4.573814
  H      -5.784995     -6.303638      1.715359
  H      -4.992545     -7.842577      2.156793
  H      -3.812885     -3.524384      0.187065
  H      -5.179462     -4.058236      1.159897
  H      -2.437650     -5.401411      0.954065
  H      -3.951625     -6.037648      0.262658
  C      -4.145467      4.204660     -0.562686
  C      -4.273134      2.718812     -0.233713
  C      -5.346420      2.434613      0.817024
  C      -5.503969      0.952077      1.149203
  N      -4.280002      0.325301      1.658290
  C      -3.936947      0.772185      3.003995
  C      -2.553856      0.261940      3.380751
  C      -2.419509     -1.261052      3.236262
  C      -3.108047     -1.884072      2.006972
  C      -2.115888     -1.909920      0.802710
  C      -0.956289     -2.936890      0.959441
  C       0.312974     -2.248227      0.414901
  C      -0.221556     -1.074068     -0.416983
  C      -1.405745     -0.592037      0.425581
  C      -4.412120     -1.121832      1.663418
  C      -9.625940      1.276527      5.999929
  C      -9.826512      1.028638      4.504075
  C      -9.745033     -0.446042      4.091460
  C      -8.348534     -1.035716      4.270931
  N      -8.265601     -2.457022      3.935333
  C      -8.572594     -2.721220      2.522788
  C      -8.102108     -4.128812      2.135068
  C      -8.109435     -5.037410      3.359174
  C      -7.060686     -4.575139      4.415196
  C      -7.569119     -4.917101      5.842684
  C      -6.661101     -4.481302      7.014033
  C      -7.006400     -5.419462      8.200523
  C      -8.160417     -6.308356      7.696514
  C      -7.919288     -6.376614      6.186051
  C      -6.980551     -3.027870      4.295152
  C      -2.949453     -1.861246     11.368855
  C      -3.494055     -3.266398     11.631700
  C      -2.828002     -4.355736     10.782544
  C      -3.218894     -4.262335      9.309549
  N      -2.425164     -5.117182      8.426621
  C      -2.623407     -6.543404      8.660734
  C      -1.653965     -7.341844      7.800659
  C      -1.826416     -7.001605      6.321576
  C      -1.792646     -5.480985      6.005426
  C      -0.348953     -4.887127      5.934126
  C      -0.313581     -3.444732      5.373236
  C       0.931284     -2.805851      5.990978
  C       0.908689     -3.353206      7.421115
  C       0.487949     -4.825481      7.255395
  C      -2.686697     -4.772301      7.037001
  H      -3.369807      4.384912     -1.320360
  H      -3.878994      4.786169      0.333190
  H      -5.092760      4.609802     -0.950027
  H      -3.307887      2.327305      0.124130
  H      -4.511463      2.152515     -1.150857
  H      -5.131300      3.014178      1.730462
  H      -6.322779      2.800362      0.457130
  H      -6.344780      0.813496      1.868000
  H      -5.784268      0.411929      0.229870
  H      -4.702684      0.416513      3.737721
  H      -3.945295      1.869673      3.036363
  H      -2.336004      0.534094      4.425527
  H      -1.818189      0.789754      2.760979
  H      -2.857033     -1.709174      4.131380
  H      -1.356925     -1.546370      3.241245
  H      -2.691278     -2.177882     -0.097113
  H      -1.174496     -3.848160      0.385015
  H      -0.836955     -3.247165      2.007600
  H       0.913171     -1.856939      1.252213
  H       0.956035     -2.932316     -0.155246
  H       0.526920     -0.288990     -0.593131
  H      -0.571279     -1.427893     -1.401152
  H      -1.003279     -0.090638      1.315246
  H      -2.072225      0.115578     -0.082042
  H      -5.186061     -1.435366      2.401581
  H      -4.764611     -1.442786      0.670991
  H     -10.352293      0.700659      6.593705
  H      -8.618737      0.990406      6.336394
  H      -9.762023      2.339074      6.245990
  H     -10.811681      1.419282      4.205129
  H      -9.083299      1.606782      3.928164
  H     -10.049599     -0.534548      3.037362
  H     -10.462684     -1.041343      4.681214
  H      -7.628551     -0.440375      3.659700
  H      -8.035989     -0.931782      5.321293
  H      -9.659047     -2.632277      2.377934
  H      -8.091038     -1.962034      1.867388
  H      -8.746419     -4.535645      1.343409
  H      -7.082395     -4.091011      1.718528
  H      -7.957877     -6.081422      3.063576
  H      -9.099113     -4.997165      3.835529
  H      -8.513546     -4.346994      5.913605
  H      -5.608308     -4.599158      6.728002
  H      -6.804212     -3.422680      7.271234
  H      -7.272839     -4.866079      9.110947
  H      -6.132098     -6.042192      8.452740
  H      -9.130344     -5.824395      7.894108
  H      -8.182061     -7.296364      8.176713
  H      -8.778910     -6.763801      5.621428
  H      -7.062794     -7.042397      5.999675
  H      -6.663903     -2.593485      5.250603
  H      -6.197218     -2.762621      3.553093
  H      -3.106777     -1.542586     10.327282
  H      -3.438029     -1.118968     12.015587
  H      -1.867752     -1.818652     11.567783
  H      -4.584038     -3.285402     11.459025
  H      -3.351342     -3.512777     12.695186
  H      -1.731072     -4.272350     10.865443
  H      -3.106085     -5.341673     11.184695
  H      -3.066261     -3.228237      8.962591
  H      -4.308109     -4.476113      9.203097
  H      -3.676952     -6.839506      8.424749
  H      -2.453894     -6.760375      9.723088
  H      -0.624344     -7.142370      8.129589
  H      -1.834091     -8.418327      7.941551
  H      -2.815511     -7.368927      5.997461
  H      -1.068891     -7.536099      5.730308
  H       0.207561     -5.528555      5.233014
  H      -1.204035     -2.889346      5.705093
  H      -0.314724     -3.418601      4.273372
  H       1.837100     -3.154071      5.467085
  H       0.918360     -1.707162      5.938785
  H       0.146089     -2.812494      8.008731
  H       1.865718     -3.243733      7.949423
  H       1.376431     -5.465056      7.149125
  H      -0.079875     -5.172198      8.122382
  H      -3.741433     -5.013264      6.777367
  H      -2.579462     -3.683648      6.935328
  N      -4.102238     -2.973968      5.173675
  H      -4.247646     -2.237030      5.867138
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.071267185015
  N      -3.484661     -3.334604      2.313991
  C      -4.007785     -4.040076      1.121959
  C      -3.459072     -5.451476      1.092408
  N      -3.779279     -6.097940      2.378681
  C      -5.086381     -6.781332      2.375543
  C      -5.675396     -6.606296      3.761775
  N      -5.725097     -5.161581      4.039739
  Mo     -3.950300     -4.268962      4.010343
  N      -2.458543     -5.384224      4.680077
  C      -1.717015     -6.099334      3.622673
  C      -2.690120     -6.969858      2.856839
  H      -0.917865     -6.718516      4.046739
  H      -1.234081     -5.378494      2.941044
  H      -3.113046     -7.722279      3.536180
  H      -2.207118     -7.496743      2.016488
  H      -6.668501     -7.063902      3.814731
  H      -5.052775     -7.123654      4.511319
  H      -5.740630     -6.285531      1.645562
  H      -4.978790     -7.840427      2.086106
  H      -3.722443     -3.524100      0.198388
  H      -5.111171     -4.061633      1.137677
  H      -2.368044     -5.409751      0.986704
  H      -3.863800     -6.032881      0.247113
  C      -4.223065      4.177870     -0.554856
  C      -4.313770      2.689479     -0.224768
  C      -5.397861      2.376101      0.806606
  C      -5.523416      0.889672      1.135849
  N      -4.293944      0.292384      1.666772
  C      -3.985631      0.745551      3.018538
  C      -2.597223      0.269908      3.417780
  C      -2.422143     -1.249682      3.271790
  C      -3.075381     -1.890437      2.030665
  C      -2.070533     -1.892420      0.832329
  C      -0.908784     -2.921822      0.964901
  C       0.360552     -2.220486      0.430965
  C      -0.176235     -1.028478     -0.370490
  C      -1.357353     -0.566856      0.487350
  C      -4.390515     -1.157469      1.667038
  C      -9.569711      1.232764      6.162726
  C      -9.778826      1.040521      4.659922
  C      -9.710767     -0.418694      4.193618
  C      -8.319810     -1.027708      4.350398
  N      -8.248126     -2.435181      3.958418
  C      -8.551747     -2.640554      2.534969
  C      -8.090608     -4.035010      2.091866
  C      -8.110707     -4.995176      3.275511
  C      -7.069861     -4.584089      4.361803
  C      -7.624896     -4.974171      5.759369
  C      -6.742864     -4.624332      6.978434
  C      -7.155486     -5.607956      8.105396
  C      -8.317650     -6.434860      7.523100
  C      -8.029719     -6.436873      6.019350
  C      -6.970080     -3.034074      4.298395
  C      -2.855605     -1.676812     11.305577
  C      -3.400321     -3.071680     11.617889
  C      -2.758563     -4.192480     10.789785
  C      -3.173027     -4.144666      9.320768
  N      -2.409365     -5.044627      8.454824
  C      -2.630474     -6.457255      8.744559
  C      -1.693716     -7.307327      7.900119
  C      -1.880766     -7.015203      6.412146
  C      -1.819122     -5.506171      6.041394
  C      -0.362131     -4.955980      5.944879
  C      -0.282139     -3.568878      5.266443
  C       0.969897     -2.909786      5.848785
  C       0.913126     -3.333323      7.318948
  C       0.456763     -4.803126      7.270292
  C      -2.688881     -4.747223      7.057531
  H      -3.438872      4.379386     -1.298716
  H      -3.990115      4.768713      0.344618
  H      -5.174554      4.554958     -0.960622
  H      -3.344314      2.326594      0.151563
  H      -4.518268      2.114507     -1.145013
  H      -5.215247      2.961133      1.723924
  H      -6.377005      2.716474      0.429186
  H      -6.373440      0.729174      1.839370
  H      -5.773521      0.342958      0.211395
  H      -4.753784      0.367830      3.738518
  H      -4.023209      1.842571      3.052826
  H      -2.404945      0.544282      4.467062
  H      -1.864184      0.818953      2.813206
  H      -2.862919     -1.706882      4.159945
  H      -1.352780     -1.507945      3.295883
  H      -2.640166     -2.136571     -0.077979
  H      -1.127323     -3.820966      0.371472
  H      -0.786331     -3.254402      2.005938
  H       0.965477     -1.845433      1.271511
  H       1.001246     -2.891523     -0.157498
  H       0.572161     -0.239598     -0.530563
  H      -0.529213     -1.359202     -1.361829
  H      -0.953818     -0.088637      1.389554
  H      -2.023661      0.154970     -0.000311
  H      -5.168714     -1.490956      2.392124
  H      -4.719909     -1.484282      0.668203
  H     -10.296361      0.639250      6.739147
  H      -8.562161      0.929672      6.483879
  H      -9.699229      2.286567      6.448012
  H     -10.762282      1.449511      4.379614
  H      -9.033511      1.633615      4.101682
  H     -10.016639     -0.465652      3.137010
  H     -10.434022     -1.028845      4.761486
  H      -7.593617     -0.415091      3.764219
  H      -8.007228     -0.968224      5.404359
  H      -9.636821     -2.536677      2.388918
  H      -8.060851     -1.859450      1.912371
  H      -8.734144     -4.403048      1.280456
  H      -7.069236     -3.988417      1.681429
  H      -7.961041     -6.025586      2.934763
  H      -9.105285     -4.973124      3.743597
  H      -8.553612     -4.378438      5.831762
  H      -5.684606     -4.759080      6.720690
  H      -6.864751     -3.575863      7.284121
  H      -7.434970     -5.091191      9.033526
  H      -6.311282     -6.269361      8.354659
  H      -9.279068     -5.931366      7.714399
  H      -8.383863     -7.444019      7.953188
  H      -8.882621     -6.769018      5.410410
  H      -7.187366     -7.119235      5.826059
  H      -6.646833     -2.638698      5.268108
  H      -6.182729     -2.751960      3.565934
  H      -3.037010     -1.384158     10.260284
  H      -3.325230     -0.915137     11.944236
  H      -1.768875     -1.634424     11.477034
  H      -4.493885     -3.088922     11.467479
  H      -3.239066     -3.287539     12.685616
  H      -1.659321     -4.117325     10.850792
  H      -3.037328     -5.162996     11.227961
  H      -3.010795     -3.125743      8.934792
  H      -4.267013     -4.343747      9.240755
  H      -3.691733     -6.741495      8.536544
  H      -2.447764     -6.638645      9.811560
  H      -0.654519     -7.121356      8.206855
  H      -1.896809     -8.373782      8.081782
  H      -2.881386     -7.373496      6.114425
  H      -1.142792     -7.586410      5.830686
  H       0.187184     -5.668687      5.309281
  H      -1.164132     -2.965828      5.533636
  H      -0.267540     -3.639682      4.170494
  H       1.874173     -3.322798      5.371096
  H       0.986419     -1.819616      5.704168
  H       0.157117     -2.726399      7.846139
  H       1.865287     -3.203087      7.851877
  H       1.329827     -5.471221      7.233922
  H      -0.132934     -5.060926      8.154226
  H      -3.751057     -4.984037      6.820052
  H      -2.568910     -3.665082      6.913808
  N      -4.130419     -3.008749      5.185633
  H      -4.294128     -2.279369      5.883093
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.070557134401
  N      -3.469102     -3.304490      2.308127
  C      -4.003593     -4.009301      1.120925
  C      -3.466260     -5.424784      1.086354
  N      -3.785410     -6.070929      2.372781
  C      -5.100947     -6.736625      2.381968
  C      -5.671947     -6.555593      3.775316
  N      -5.702392     -5.111091      4.053518
  Mo     -3.921600     -4.234905      4.008993
  N      -2.447979     -5.378201      4.668846
  C      -1.719144     -6.100541      3.607457
  C      -2.707354     -6.957013      2.846284
  H      -0.926706     -6.731110      4.027665
  H      -1.229100     -5.386379      2.924286
  H      -3.137939     -7.702540      3.528338
  H      -2.235127     -7.492011      2.004724
  H      -6.670278     -7.001474      3.840533
  H      -5.045193     -7.078068      4.517676
  H      -5.756344     -6.231805      1.659217
  H      -5.010877     -7.797028      2.090618
  H      -3.721421     -3.494350      0.195461
  H      -5.106490     -4.023570      1.144609
  H      -2.375432     -5.392460      0.974108
  H      -3.880251     -6.000039      0.241205
  C      -4.264231      4.123561     -0.753414
  C      -4.334731      2.644576     -0.378533
  C      -5.424122      2.345492      0.651871
  C      -5.535251      0.866849      1.019456
  N      -4.305369      0.298480      1.580009
  C      -4.018327      0.790635      2.923108
  C      -2.632764      0.335859      3.354338
  C      -2.449202     -1.186669      3.254797
  C      -3.067922     -1.860089      2.013224
  C      -2.041721     -1.869644      0.833553
  C      -0.883352     -2.898633      0.991847
  C       0.393955     -2.203575      0.468158
  C      -0.129534     -1.012235     -0.343642
  C      -1.321260     -0.546113      0.496878
  C      -4.385446     -1.152176      1.613844
  C      -9.480643      1.356482      6.087348
  C      -9.768917      1.092307      4.608710
  C      -9.710853     -0.386283      4.206894
  C      -8.309085     -0.979322      4.322545
  N      -8.243759     -2.400077      3.981147
  C      -8.613759     -2.661562      2.582625
  C      -8.159469     -4.066994      2.169496
  C      -8.114545     -4.985378      3.385521
  C      -7.032511     -4.526610      4.412158
  C      -7.516371     -4.871872      5.846820
  C      -6.562101     -4.504524      7.005377
  C      -6.937423     -5.442090      8.184037
  C      -8.139648     -6.268118      7.685574
  C      -7.926588     -6.320139      6.170021
  C      -6.946540     -2.979012      4.283798
  C      -3.049419     -1.981699     11.471361
  C      -3.517325     -3.417953     11.712319
  C      -2.822203     -4.464761     10.830663
  C      -3.238317     -4.371125      9.364049
  N      -2.432510     -5.194692      8.459769
  C      -2.587714     -6.626610      8.691107
  C      -1.617260     -7.400749      7.811649
  C      -1.814116     -7.048178      6.337772
  C      -1.816626     -5.522373      6.032422
  C      -0.382660     -4.908529      5.979943
  C      -0.326335     -3.543293      5.255144
  C       0.878678     -2.820842      5.861779
  C       0.769941     -3.187168      7.343993
  C       0.363288     -4.672407      7.336247
  C      -2.730284     -4.856045      7.076021
  H      -3.475137      4.314999     -1.495102
  H      -4.050559      4.745627      0.129931
  H      -5.217329      4.472507     -1.180632
  H      -3.363313      2.308884      0.017736
  H      -4.520901      2.038250     -1.282597
  H      -5.257284      2.957492      1.554743
  H      -6.404036      2.663404      0.256848
  H      -6.391583      0.714114      1.717705
  H      -5.768089      0.292610      0.107038
  H      -4.793291      0.427010      3.642869
  H      -4.064089      1.888084      2.926711
  H      -2.456943      0.641275      4.397878
  H      -1.894279      0.871743      2.743919
  H      -2.913868     -1.620174      4.142437
  H      -1.380004     -1.440763      3.316006
  H      -2.594866     -2.117667     -0.086714
  H      -1.094787     -3.804513      0.405885
  H      -0.774633     -3.219397      2.038281
  H       0.991511     -1.828097      1.314078
  H       1.038297     -2.879324     -0.111174
  H       0.622746     -0.225243     -0.495595
  H      -0.469801     -1.344571     -1.339092
  H      -0.928322     -0.068818      1.404818
  H      -1.979233      0.177318     -0.000274
  H      -5.169618     -1.478506      2.336019
  H      -4.697340     -1.505804      0.618264
  H     -10.165731      0.781305      6.729957
  H      -8.452355      1.081257      6.365708
  H      -9.610203      2.420922      6.330960
  H     -10.770656      1.479538      4.363816
  H      -9.061131      1.664848      3.983783
  H     -10.067300     -0.483021      3.169461
  H     -10.400779     -0.974576      4.836360
  H      -7.616053     -0.385041      3.680113
  H      -7.948488     -0.876923      5.357879
  H      -9.705792     -2.573588      2.485595
  H      -8.162431     -1.899731      1.907867
  H      -8.835816     -4.469646      1.402106
  H      -7.158979     -4.026156      1.710348
  H      -7.965149     -6.025904      3.073044
  H      -9.088504     -4.960039      3.894875
  H      -8.429912     -4.258327      5.954105
  H      -5.521211     -4.673197      6.697276
  H      -6.644720     -3.444261      7.282850
  H      -7.164788     -4.889053      9.105712
  H      -6.092670     -6.109265      8.416830
  H      -9.083305     -5.744191      7.908536
  H      -8.198453     -7.262761      8.149646
  H      -8.812012     -6.659013      5.612735
  H      -7.102129     -7.018690      5.957350
  H      -6.580559     -2.543805      5.220842
  H      -6.195719     -2.721537      3.504595
  H      -3.251225     -1.645545     10.443085
  H      -3.556806     -1.280202     12.149220
  H      -1.965534     -1.889325     11.643017
  H      -4.609250     -3.484646     11.562461
  H      -3.342108     -3.677603     12.768224
  H      -1.727639     -4.339625     10.896505
  H      -3.052544     -5.467453     11.222617
  H      -3.126348     -3.329057      9.024756
  H      -4.321459     -4.619612      9.273478
  H      -3.636309     -6.949734      8.473144
  H      -2.393746     -6.842969      9.749754
  H      -0.586163     -7.190595      8.129950
  H      -1.780396     -8.481479      7.943386
  H      -2.797843     -7.435662      6.021476
  H      -1.051618     -7.561453      5.733317
  H       0.227219     -5.618399      5.399465
  H      -1.239178     -2.963433      5.464490
  H      -0.264493     -3.652011      4.163310
  H       1.815252     -3.223441      5.440395
  H       0.869025     -1.737576      5.673179
  H      -0.027393     -2.585723      7.811997
  H       1.692862     -3.003555      7.911888
  H       1.257550     -5.311763      7.373149
  H      -0.262833     -4.910614      8.200728
  H      -3.778038     -5.143179      6.825233
  H      -2.671574     -3.764236      6.978674
  N      -4.080638     -2.974475      5.187220
  H      -4.238508     -2.247107      5.888285
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.071539349795
  N      -3.501653     -3.305688      2.330447
  C      -4.031941     -4.009783      1.140223
  C      -3.487450     -5.422612      1.100511
  N      -3.796808     -6.074439      2.386698
  C      -5.107139     -6.751165      2.399531
  C      -5.676171     -6.576417      3.794724
  N      -5.717071     -5.132672      4.077014
  Mo     -3.941725     -4.244173      4.030239
  N      -2.453860     -5.377035      4.678789
  C      -1.724058     -6.088985      3.610652
  C      -2.707714     -6.952905      2.850808
  H      -0.922507     -6.712049      4.024104
  H      -1.245559     -5.366968      2.927410
  H      -3.127687     -7.705814      3.531166
  H      -2.234906     -7.478822      2.003954
  H      -6.670349     -7.030950      3.861660
  H      -5.043449     -7.095244      4.534553
  H      -5.768822     -6.251339      1.678988
  H      -5.008893     -7.810480      2.107136
  H      -3.751425     -3.490253      0.216624
  H      -5.135336     -4.029197      1.162896
  H      -2.397323     -5.384355      0.984313
  H      -3.902075     -5.998256      0.255949
  C      -4.226608      4.135536     -0.717554
  C      -4.314591      2.658561     -0.339263
  C      -5.396724      2.377316      0.703435
  C      -5.527717      0.900665      1.071288
  N      -4.300344      0.312595      1.616444
  C      -3.990082      0.799776      2.956300
  C      -2.608274      0.319907      3.372520
  C      -2.456293     -1.205590      3.275794
  C      -3.091670     -1.864718      2.037216
  C      -2.073137     -1.883591      0.852851
  C      -0.911372     -2.906818      1.018159
  C       0.359217     -2.217460      0.471406
  C      -0.173416     -1.034990     -0.348124
  C      -1.358688     -0.562124      0.497377
  C      -4.402577     -1.136663      1.650560
  C      -9.558418      1.307254      6.087442
  C      -9.780417      1.071953      4.592629
  C      -9.709358     -0.399038      4.165969
  C      -8.317145     -1.000840      4.336164
  N      -8.241883     -2.414189      3.968028
  C      -8.547740     -2.644102      2.548785
  C      -8.086149     -4.044855      2.127616
  C      -8.101785     -4.985645      3.326922
  C      -7.057902     -4.554572      4.402469
  C      -7.590469     -4.933018      5.811114
  C      -6.696083     -4.553210      7.012024
  C      -7.080495     -5.524705      8.159569
  C      -8.235633     -6.380326      7.603861
  C      -7.967827     -6.398101      6.096414
  C      -6.962987     -3.005189      4.319226
  C      -2.946664     -1.872253     11.423456
  C      -3.446089     -3.293310     11.689302
  C      -2.774392     -4.366718     10.822894
  C      -3.188696     -4.280450      9.355655
  N      -2.405304     -5.135845      8.462305
  C      -2.593527     -6.560430      8.710273
  C      -1.635660     -7.362792      7.842244
  C      -1.826056     -7.030351      6.363101
  C      -1.805689     -5.510352      6.034929
  C      -0.362761     -4.919345      5.947463
  C      -0.312176     -3.530609      5.268744
  C       0.930544     -2.850403      5.846395
  C       0.879021     -3.267310      7.318474
  C       0.443972     -4.744170      7.277703
  C      -2.693839     -4.805167      7.074899
  H      -3.442528      4.314169     -1.467220
  H      -3.995322      4.755767      0.162247
  H      -5.178575      4.497240     -1.135826
  H      -3.344078      2.309515      0.047214
  H      -4.519193      2.053419     -1.239796
  H      -5.208916      2.985644      1.604373
  H      -6.375636      2.711615      0.320158
  H      -6.378010      0.761343      1.779276
  H      -5.780667      0.331490      0.161320
  H      -4.763939      0.451122      3.684534
  H      -4.015745      1.897680      2.959455
  H      -2.413197      0.624547      4.412729
  H      -1.867378      0.838875      2.750968
  H      -2.928689     -1.629875      4.164602
  H      -1.392783     -1.482678      3.333945
  H      -2.630884     -2.145906     -0.060709
  H      -1.125869     -3.823233      0.450426
  H      -0.792489     -3.208254      2.069031
  H       0.966735     -1.833099      1.306132
  H       0.996471     -2.899712     -0.107684
  H       0.576013     -0.248517     -0.514503
  H      -0.521608     -1.377756     -1.336972
  H      -0.958842     -0.075746      1.397300
  H      -2.022134      0.155076     -0.001207
  H      -5.185102     -1.451818      2.379328
  H      -4.728641     -1.483727      0.657781
  H     -10.273401      0.723007      6.687328
  H      -8.544888      1.022720      6.406357
  H      -9.695338      2.367190      6.344948
  H     -10.768527      1.467837      4.310109
  H      -9.043273      1.652923      4.011445
  H     -10.016685     -0.474460      3.111456
  H     -10.430347     -0.995591      4.750753
  H      -7.591761     -0.396550      3.740546
  H      -8.006699     -0.922305      5.389493
  H      -9.633277     -2.544946      2.403242
  H      -8.059867     -1.872548      1.912079
  H      -8.731541     -4.426921      1.324202
  H      -7.065945     -4.003363      1.713310
  H      -7.949427     -6.021788      3.002714
  H      -9.095050     -4.958131      3.796864
  H      -8.526348     -4.349603      5.887441
  H      -5.639636     -4.679030      6.741438
  H      -6.827505     -3.501700      7.303398
  H      -7.358949     -4.996988      9.081816
  H      -6.222187     -6.168231      8.410447
  H      -9.203354     -5.891785      7.801526
  H      -8.277640     -7.384352      8.048522
  H      -8.822312     -6.753364      5.503097
  H      -7.115867     -7.067896      5.900993
  H      -6.644269     -2.596661      5.285214
  H      -6.172913     -2.729849      3.586858
  H      -3.142952     -1.548946     10.390154
  H      -3.436526     -1.148653     12.090400
  H      -1.860947     -1.801384     11.591743
  H      -4.539189     -3.339053     11.541903
  H      -3.274057     -3.539962     12.748596
  H      -1.677571     -4.265462     10.888236
  H      -3.028058     -5.358595     11.227068
  H      -3.048527     -3.246505      9.002896
  H      -4.277963     -4.500614      9.268081
  H      -3.648535     -6.863064      8.493147
  H      -2.406745     -6.768487      9.771679
  H      -0.601765     -7.162748      8.157576
  H      -1.814630     -8.438618      7.990386
  H      -2.815224     -7.407509      6.051285
  H      -1.070742     -7.563910      5.767879
  H       0.209519     -5.617042      5.316287
  H      -1.203577     -2.943273      5.538569
  H      -0.300333     -3.601235      4.171946
  H       1.840540     -3.252603      5.370432
  H       0.931224     -1.761106      5.696314
  H       0.114220     -2.668634      7.841825
  H       1.828775     -3.120088      7.851136
  H       1.326368     -5.400297      7.254519
  H      -0.149471     -5.001950      8.158880
  H      -3.750017     -5.061762      6.829691
  H      -2.601061     -3.716790      6.964437
  N      -4.105738     -2.991463      5.210456
  H      -4.267774     -2.268239      5.914659
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.071524705843
  N      -3.483409     -3.313941      2.318437
  C      -4.004507     -4.019183      1.124334
  C      -3.462618     -5.433030      1.088891
  N      -3.779744     -6.083777      2.373825
  C      -5.091120     -6.759664      2.378354
  C      -5.669533     -6.585428      3.769708
  N      -5.713354     -5.141430      4.054273
  Mo     -3.934423     -4.258305      4.013843
  N      -2.446271     -5.388581      4.670617
  C      -1.711119     -6.097857      3.604833
  C      -2.691781     -6.963058      2.842139
  H      -0.908390     -6.718608      4.019483
  H      -1.233415     -5.373982      2.922768
  H      -3.114182     -7.715732      3.521375
  H      -2.216405     -7.488638      1.996649
  H      -6.662524     -7.042633      3.828813
  H      -5.040678     -7.103957      4.513100
  H      -5.747779     -6.259194      1.653716
  H      -4.991509     -7.818976      2.086571
  H      -3.714816     -3.502495      0.202051
  H      -5.108183     -4.036172      1.136679
  H      -2.371883     -5.397512      0.978519
  H      -3.874389     -6.008278      0.242714
  C      -4.271427      4.153816     -0.664537
  C      -4.333154      2.671010     -0.304012
  C      -5.440308      2.351167      0.700597
  C      -5.549628      0.866814      1.044201
  N      -4.322980      0.294481      1.607421
  C      -4.047389      0.772189      2.957911
  C      -2.663407      0.315856      3.392540
  C      -2.477193     -1.204643      3.279335
  C      -3.085288     -1.869045      2.029342
  C      -2.050479     -1.877404      0.857384
  C      -0.882214     -2.891277      1.033268
  C       0.385607     -2.197728      0.483499
  C      -0.151609     -1.016555     -0.334878
  C      -1.340777     -0.551592      0.509347
  C      -4.400530     -1.156158      1.624939
  C      -9.502366      1.294684      6.140688
  C      -9.753574      1.069571      4.648799
  C      -9.692283     -0.398657      4.211090
  C      -8.297848     -1.003341      4.351817
  N      -8.231317     -2.415315      3.976274
  C      -8.559494     -2.639521      2.561377
  C      -8.105058     -4.039200      2.128905
  C      -8.108962     -4.984620      3.324722
  C      -7.050789     -4.560879      4.389614
  C      -7.576811     -4.927797      5.804664
  C      -6.673513     -4.543987      6.997654
  C      -7.062451     -5.500119      8.156483
  C      -8.223368     -6.354988      7.611920
  C      -7.959394     -6.388788      6.104124
  C      -6.949476     -3.011808      4.304356
  C      -2.988172     -1.806031     11.359559
  C      -3.487748     -3.223860     11.642400
  C      -2.807985     -4.307129     10.795455
  C      -3.208384     -4.236824      9.323556
  N      -2.425847     -5.112241      8.449566
  C      -2.630902     -6.532218      8.711346
  C      -1.672901     -7.352506      7.861171
  C      -1.853964     -7.040432      6.376842
  C      -1.808724     -5.525427      6.030634
  C      -0.356439     -4.960549      5.944059
  C      -0.285413     -3.568954      5.275465
  C       0.968913     -2.911833      5.854103
  C       0.917951     -3.341156      7.323058
  C       0.456937     -4.810193      7.272730
  C      -2.691088     -4.790634      7.055262
  H      -3.467615      4.360633     -1.385540
  H      -4.086258      4.770119      0.228830
  H      -5.218128      4.494954     -1.111119
  H      -3.366890      2.343157      0.110701
  H      -4.492624      2.070124     -1.216461
  H      -5.293631      2.950579      1.615002
  H      -6.414280      2.669242      0.291706
  H      -6.412325      0.700400      1.730938
  H      -5.771569      0.307105      0.120331
  H      -4.826341      0.398686      3.668188
  H      -4.096138      1.869215      2.972978
  H      -2.492700      0.610165      4.440129
  H      -1.923164      0.858819      2.791776
  H      -2.949599     -1.648435      4.158664
  H      -1.408369     -1.458746      3.345837
  H      -2.595222     -2.143493     -0.062685
  H      -1.089355     -3.813909      0.473271
  H      -0.763527     -3.182168      2.086987
  H       0.994424     -1.811767      1.316317
  H       1.023189     -2.878095     -0.097466
  H       0.594328     -0.226078     -0.498142
  H      -0.496355     -1.359197     -1.324976
  H      -0.945185     -0.067864      1.412510
  H      -2.005767      0.165007      0.012151
  H      -5.191137     -1.491847      2.335649
  H      -4.703005     -1.496836      0.622681
  H     -10.205153      0.705744      6.750371
  H      -8.482504      1.008606      6.437409
  H      -9.634750      2.352785      6.407954
  H     -10.746693      1.468033      4.388245
  H      -9.027187      1.653814      4.057450
  H     -10.018951     -0.466595      3.161935
  H     -10.403042     -0.998362      4.805096
  H      -7.582537     -0.397017      3.745899
  H      -7.967852     -0.929952      5.399563
  H      -9.647112     -2.539377      2.433003
  H      -8.080758     -1.866130      1.919974
  H      -8.760444     -4.416940      1.331558
  H      -7.089647     -3.997372      1.702978
  H      -7.964564     -6.019571      2.995095
  H      -9.096639     -4.955235      3.806523
  H      -8.509352     -4.339242      5.883024
  H      -5.619428     -4.681585      6.723660
  H      -6.795013     -3.488584      7.278975
  H      -7.337069     -4.959984      9.072648
  H      -6.208794     -6.146137      8.414158
  H      -9.188015     -5.859308      7.806979
  H      -8.269591     -7.354422      8.066454
  H      -8.817457     -6.746130      5.517237
  H      -7.110648     -7.063678      5.913752
  H      -6.611863     -2.605446      5.264886
  H      -6.171491     -2.741063      3.557746
  H      -3.183523     -1.495528     10.322038
  H      -3.479029     -1.074625     12.017254
  H      -1.902667     -1.732813     11.528382
  H      -4.579693     -3.273533     11.487919
  H      -3.322161     -3.455615     12.706102
  H      -1.711769     -4.205635     10.870384
  H      -3.066448     -5.294109     11.208410
  H      -3.053927     -3.209447      8.957586
  H      -4.299329     -4.446770      9.228751
  H      -3.685865     -6.827768      8.487495
  H      -2.455759     -6.730875      9.776487
  H      -0.639728     -7.150978      8.178767
  H      -1.857223     -8.425230      8.024283
  H      -2.847435     -7.407283      6.065994
  H      -1.104011     -7.592912      5.792811
  H       0.200170     -5.663636      5.303998
  H      -1.167123     -2.969416      5.550670
  H      -0.277525     -3.633966      4.178768
  H       1.871201     -3.322052      5.370442
  H       0.983118     -1.821026      5.713937
  H       0.166519     -2.733617      7.856096
  H       1.873032     -3.215015      7.851621
  H       1.327274     -5.482066      7.242720
  H      -0.139071     -5.065093      8.153317
  H      -3.750078     -5.025866      6.800299
  H      -2.572465     -3.705640      6.933221
  N      -4.104368     -3.005495      5.197745
  H      -4.271617     -2.284844      5.903482
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.071696538838
  N      -3.494321     -3.300307      2.324343
  C      -4.020718     -4.007365      1.133681
  C      -3.478327     -5.420541      1.095318
  N      -3.787169     -6.071860      2.381480
  C      -5.098123     -6.747496      2.395466
  C      -5.666688     -6.571772      3.790366
  N      -5.709213     -5.127744      4.072947
  Mo     -3.931864     -4.243029      4.023254
  N      -2.443251     -5.376742      4.671104
  C      -1.712860     -6.084601      3.601688
  C      -2.696470     -6.950151      2.843518
  H      -0.907984     -6.704874      4.013094
  H      -1.238235     -5.360421      2.918000
  H      -3.115006     -7.703625      3.524176
  H      -2.225082     -7.474843      1.995219
  H      -6.659262     -7.029226      3.857738
  H      -5.032103     -7.088225      4.530247
  H      -5.759395     -6.247923      1.674426
  H      -5.000478     -7.807192      2.104318
  H      -3.735849     -3.490798      0.209908
  H      -5.124273     -4.024709      1.152198
  H      -2.388231     -5.385003      0.978454
  H      -3.894631     -5.995523      0.251128
  C      -4.252240      4.127536     -0.762857
  C      -4.317808      2.652812     -0.371614
  C      -5.423463      2.357390      0.642007
  C      -5.542525      0.879727      1.009785
  N      -4.318563      0.307351      1.578546
  C      -4.036576      0.803523      2.921290
  C      -2.656867      0.340321      3.361849
  C      -2.488480     -1.183942      3.274889
  C      -3.093326     -1.856856      2.029107
  C      -2.054125     -1.872558      0.862136
  C      -0.897198     -2.898167      1.039409
  C       0.377263     -2.219428      0.486453
  C      -0.146530     -1.026334     -0.324094
  C      -1.330101     -0.552676      0.523012
  C      -4.404899     -1.142592      1.615901
  C      -9.515169      1.306779      6.145289
  C      -9.766836      1.075896      4.654452
  C      -9.700008     -0.393268      4.221037
  C      -8.304095     -0.993335      4.365457
  N      -8.232268     -2.404882      3.990046
  C      -8.556508     -2.629993      2.574335
  C      -8.095411     -4.027393      2.142193
  C      -8.100001     -4.974077      3.336819
  C      -7.047026     -4.547394      4.405717
  C      -7.576257     -4.920194      5.817616
  C      -6.672341     -4.551382      7.014629
  C      -7.070937     -5.512140      8.166269
  C      -8.235327     -6.356810      7.612929
  C      -7.968428     -6.380788      6.105443
  C      -6.949610     -2.998004      4.321387
  C      -3.032463     -1.877236     11.409882
  C      -3.490721     -3.311711     11.677641
  C      -2.790394     -4.366154     10.811155
  C      -3.200318     -4.285621      9.342494
  N      -2.409722     -5.139309      8.454187
  C      -2.592042     -6.564705      8.702944
  C      -1.630136     -7.363552      7.836737
  C      -1.826312     -7.037107      6.357408
  C      -1.801780     -5.517915      6.028812
  C      -0.356473     -4.935005      5.948398
  C      -0.295912     -3.541396      5.282841
  C       0.955869     -2.879607      5.861593
  C       0.904669     -3.307963      7.330731
  C       0.448621     -4.778668      7.281361
  C      -2.690433     -4.808604      7.065292
  H      -3.448924      4.317101     -1.489093
  H      -4.063968      4.761792      0.117180
  H      -5.198520      4.462255     -1.215100
  H      -3.351471      2.330370      0.047119
  H      -4.481177      2.033458     -1.270897
  H      -5.269507      2.970720      1.545881
  H      -6.396641      2.675767      0.231448
  H      -6.404479      0.730682      1.701493
  H      -5.771563      0.306933      0.095682
  H      -4.818283      0.449086      3.638103
  H      -4.074598      1.901060      2.919014
  H      -2.481463      0.650808      4.403873
  H      -1.911558      0.864351      2.750423
  H      -2.975092     -1.608338      4.156013
  H      -1.423710     -1.450800      3.355753
  H      -2.597201     -2.129576     -0.061579
  H      -1.115167     -3.820773      0.483641
  H      -0.780137     -3.186119      2.094032
  H       0.995342     -1.846716      1.318479
  H       1.002507     -2.905843     -0.100711
  H       0.608622     -0.243756     -0.482741
  H      -0.495608     -1.358190     -1.316320
  H      -0.928883     -0.080212      1.430035
  H      -1.986960      0.175030      0.031109
  H      -5.197016     -1.464756      2.331162
  H      -4.709766     -1.494258      0.618266
  H     -10.214222      0.716206      6.757658
  H      -8.493621      1.026782      6.441877
  H      -9.652540      2.364964      6.409588
  H     -10.761720      1.469557      4.393382
  H      -9.043425      1.661319      4.060649
  H     -10.024959     -0.465064      3.171623
  H     -10.409858     -0.993640      4.815431
  H      -7.589169     -0.384966      3.761235
  H      -7.976821     -0.918657      5.413963
  H      -9.644209     -2.534370      2.443451
  H      -8.079786     -1.854360      1.934196
  H      -8.746503     -4.406596      1.342014
  H      -7.078705     -3.981347      1.719834
  H      -7.950313     -6.008220      3.006673
  H      -9.089643     -4.949410      3.814866
  H      -8.504809     -4.325852      5.899330
  H      -5.618768     -4.695617      6.741988
  H      -6.786093     -3.496999      7.302920
  H      -7.345203     -4.975882      9.084791
  H      -6.221862     -6.164765      8.422849
  H      -9.197851     -5.857776      7.809732
  H      -8.287709     -7.359258      8.060031
  H      -8.827060     -6.728795      5.513774
  H      -7.122912     -7.058837      5.911461
  H      -6.615568     -2.591121      5.282777
  H      -6.170060     -2.724749      3.577306
  H      -3.248770     -1.556778     10.379682
  H      -3.534477     -1.168800     12.084062
  H      -1.947334     -1.777193     11.566889
  H      -4.582322     -3.388661     11.532327
  H      -3.309596     -3.552756     12.736733
  H      -1.696440     -4.240266     10.881677
  H      -3.023093     -5.364606     11.211612
  H      -3.064326     -3.251958      8.987125
  H      -4.288450     -4.511437      9.251803
  H      -3.644697     -6.872956      8.484883
  H      -2.405367     -6.771453      9.764551
  H      -0.597285     -7.152840      8.149149
  H      -1.800017     -8.440236      7.989011
  H      -2.817408     -7.412909      6.049872
  H      -1.074071     -7.573496      5.761217
  H       0.210881     -5.630916      5.310171
  H      -1.180740     -2.947260      5.560119
  H      -0.288864     -3.603942      4.185778
  H       1.859782     -3.287531      5.379076
  H       0.967450     -1.789065      5.720435
  H       0.150773     -2.702490      7.862163
  H       1.858578     -3.177944      7.860428
  H       1.320987     -5.448069      7.258842
  H      -0.152321     -5.032612      8.159007
  H      -3.746676     -5.060237      6.814373
  H      -2.591713     -3.720618      6.953294
  N      -4.096113     -2.991599      5.207433
  H      -4.263596     -2.273080      5.915189
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.071792093041
  N      -3.502556     -3.283627      2.341487
  C      -4.027412     -3.987553      1.147858
  C      -3.488765     -5.401957      1.102004
  N      -3.796424     -6.060404      2.384610
  C      -5.110837     -6.728560      2.402899
  C      -5.668975     -6.557146      3.802945
  N      -5.704355     -5.114571      4.092518
  Mo     -3.925344     -4.235176      4.038526
  N      -2.443259     -5.384893      4.672871
  C      -1.719128     -6.091079      3.597689
  C      -2.709726     -6.947220      2.838193
  H      -0.916195     -6.717321      4.003936
  H      -1.242062     -5.366702      2.916259
  H      -3.130198     -7.701859      3.516247
  H      -2.243988     -7.470272      1.985685
  H      -6.662802     -7.011652      3.876257
  H      -5.029637     -7.077717      4.535816
  H      -5.773942     -6.221826      1.688520
  H      -5.021268     -7.787406      2.105864
  H      -3.739991     -3.467104      0.226691
  H      -5.130969     -4.002458      1.164833
  H      -2.398802     -5.369312      0.983229
  H      -3.907826     -5.970405      0.254634
  C      -4.270795      4.089498     -0.873089
  C      -4.325371      2.623528     -0.448608
  C      -5.439758      2.339572      0.558832
  C      -5.555493      0.867579      0.949522
  N      -4.335654      0.310990      1.541988
  C      -4.073791      0.830870      2.880025
  C      -2.700682      0.376715      3.349286
  C      -2.534167     -1.149191      3.294660
  C      -3.105968     -1.839586      2.043730
  C      -2.045116     -1.862720      0.896360
  C      -0.881616     -2.872723      1.109467
  C       0.389509     -2.202025      0.537790
  C      -0.137630     -1.020614     -0.288682
  C      -1.326764     -0.542752      0.548024
  C      -4.414540     -1.138932      1.599016
  C      -9.486281      1.346757      6.135315
  C      -9.742303      1.104573      4.646970
  C      -9.679875     -0.367972      4.224742
  C      -8.286480     -0.972263      4.375081
  N      -8.218881     -2.384858      4.003701
  C      -8.544214     -2.612844      2.588564
  C      -8.083803     -4.010875      2.158625
  C      -8.091380     -4.957017      3.353805
  C      -7.039592     -4.530622      4.424130
  C      -7.565782     -4.905517      5.836101
  C      -6.665728     -4.523445      7.031768
  C      -7.056072     -5.482801      8.187500
  C      -8.207415     -6.346460      7.634778
  C      -7.939537     -6.370126      6.127311
  C      -6.938588     -2.981181      4.338729
  C      -3.094801     -1.968132     11.462255
  C      -3.515637     -3.417959     11.707536
  C      -2.791921     -4.441732     10.823610
  C      -3.198896     -4.344240      9.355190
  N      -2.400705     -5.181106      8.457244
  C      -2.572360     -6.610507      8.689034
  C      -1.602518     -7.391737      7.815247
  C      -1.799467     -7.050495      6.339365
  C      -1.792505     -5.527626      6.025609
  C      -0.353845     -4.927711      5.940659
  C      -0.307984     -3.535186      5.271149
  C       0.949222     -2.869464      5.833573
  C       0.911630     -3.288458      7.305774
  C       0.452545     -4.758983      7.271498
  C      -2.684195     -4.836580      7.072520
  H      -3.459314      4.271564     -1.592178
  H      -4.102324      4.746092     -0.005467
  H      -5.214249      4.402673     -1.346254
  H      -3.360528      2.321393     -0.011636
  H      -4.471311      1.981540     -1.334927
  H      -5.298145      2.968825      1.453702
  H      -6.410342      2.645820      0.133113
  H      -6.425003      0.725204      1.633517
  H      -5.771163      0.279027      0.042130
  H      -4.865786      0.488544      3.591281
  H      -4.112495      1.928206      2.857486
  H      -2.540698      0.707050      4.387575
  H      -1.946269      0.888230      2.738583
  H      -3.050567     -1.555632      4.167480
  H      -1.473424     -1.419053      3.412667
  H      -2.568990     -2.141456     -0.032832
  H      -1.091218     -3.815900      0.586311
  H      -0.764687     -3.122214      2.173928
  H       1.013188     -1.818102      1.360480
  H       1.010691     -2.897552     -0.042926
  H       0.614546     -0.236534     -0.453923
  H      -0.481665     -1.365301     -1.278284
  H      -0.931192     -0.061170      1.452960
  H      -1.984957      0.177362      0.046637
  H      -5.216526     -1.457002      2.305417
  H      -4.700601     -1.504998      0.601175
  H     -10.183641      0.761076      6.754365
  H      -8.463917      1.068697      6.430984
  H      -9.622548      2.407024      6.391870
  H     -10.737085      1.498113      4.385240
  H      -9.019086      1.683784      4.046847
  H     -10.003780     -0.446080      3.175390
  H     -10.392603     -0.961589      4.822514
  H      -7.567523     -0.368355      3.770966
  H      -7.961833     -0.895514      5.424288
  H      -9.632087     -2.517695      2.458238
  H      -8.068376     -1.838479      1.946315
  H      -8.733666     -4.389979      1.357351
  H      -7.066226     -3.965763      1.738183
  H      -7.941040     -5.991695      3.024231
  H      -9.081930     -4.931732      3.829762
  H      -8.501078     -4.321665      5.916030
  H      -5.610970     -4.660585      6.759844
  H      -6.788294     -3.468804      7.315625
  H      -7.341420     -4.944724      9.101609
  H      -6.198675     -6.122106      8.451383
  H      -9.177644     -5.861938      7.829944
  H      -8.244689     -7.348534      8.084278
  H      -8.792879     -6.731052      5.535641
  H      -7.084525     -7.036948      5.934978
  H      -6.606464     -2.574340      5.300857
  H      -6.155585     -2.710149      3.597077
  H      -3.327284     -1.634446     10.439880
  H      -3.608799     -1.284648     12.153013
  H      -2.011222     -1.843962     11.613063
  H      -4.605398     -3.519951     11.563744
  H      -3.325623     -3.671310     12.762238
  H      -1.700815     -4.296082     10.899954
  H      -3.006232     -5.451442     11.205725
  H      -3.069300     -3.305033      9.013887
  H      -4.285248     -4.576251      9.259242
  H      -3.622684     -6.924402      8.465761
  H      -2.385668     -6.828272      9.748431
  H      -0.571978     -7.176636      8.131849
  H      -1.764243     -8.471372      7.955062
  H      -2.785419     -7.435032      6.026244
  H      -1.039941     -7.571741      5.738716
  H       0.220068     -5.618539      5.302823
  H      -1.191523     -2.942899      5.557073
  H      -0.313804     -3.600623      4.173975
  H       1.848405     -3.280594      5.344888
  H       0.960122     -1.780004      5.685811
  H       0.163934     -2.678149      7.840142
  H       1.870783     -3.156149      7.825382
  H       1.323061     -5.430934      7.257088
  H      -0.149436     -5.001063      8.151709
  H      -3.739184     -5.091371      6.818873
  H      -2.591883     -3.746814      6.973564
  N      -4.079281     -2.993675      5.232892
  H      -4.247721     -2.284095      5.949423
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.071943997892
  N      -3.508821     -3.265599      2.349264
  C      -4.029622     -3.971226      1.154113
  C      -3.493914     -5.386422      1.104824
  N      -3.795005     -6.049075      2.386423
  C      -5.110523     -6.714974      2.413843
  C      -5.658299     -6.543898      3.818590
  N      -5.691673     -5.101858      4.111388
  Mo     -3.911668     -4.226115      4.046202
  N      -2.430648     -5.384747      4.667687
  C      -1.710287     -6.083970      3.585676
  C      -2.705520     -6.938196      2.829311
  H      -0.902895     -6.709422      3.984019
  H      -1.238963     -5.355918      2.904370
  H      -3.121930     -7.695290      3.506985
  H      -2.245782     -7.457822      1.971463
  H      -6.650812     -7.000112      3.899832
  H      -5.011745     -7.063214      4.545938
  H      -5.777838     -6.207253      1.704130
  H      -5.024735     -7.773954      2.116029
  H      -3.737684     -3.451103      0.233990
  H      -5.133250     -3.983470      1.167506
  H      -2.404439     -5.356665      0.981224
  H      -3.917574     -5.951265      0.257235
  C      -4.288971      4.055427     -0.994114
  C      -4.332621      2.598603     -0.538214
  C      -5.454513      2.325069      0.463788
  C      -5.567908      0.858553      0.875022
  N      -4.352503      0.316930      1.489578
  C      -4.108403      0.862393      2.821069
  C      -2.742566      0.415806      3.317152
  C      -2.586570     -1.111340      3.301041
  C      -3.119927     -1.820453      2.045751
  C      -2.035458     -1.850074      0.920318
  C      -0.880370     -2.862630      1.154508
  C       0.393169     -2.217936      0.556007
  C      -0.122601     -1.023387     -0.260413
  C      -1.303617     -0.536038      0.582039
  C      -4.424216     -1.132767      1.566598
  C      -9.436586      1.373571      6.166029
  C      -9.711454      1.126940      4.681749
  C      -9.655040     -0.346778      4.263046
  C      -8.261488     -0.953361      4.401804
  N      -8.200226     -2.366129      4.031135
  C      -8.539129     -2.595062      2.619312
  C      -8.077465     -3.990685      2.184154
  C      -8.080011     -4.939897      3.376875
  C      -7.024387     -4.515241      4.444432
  C      -7.546975     -4.887774      5.858457
  C      -6.651820     -4.491052      7.052811
  C      -7.042233     -5.441370      8.216123
  C      -8.178325     -6.325587      7.663118
  C      -7.903532     -6.354976      6.156983
  C      -6.919545     -2.965874      4.357406
  C      -3.199529     -2.062945     11.494793
  C      -3.573590     -3.528591     11.720553
  C      -2.817309     -4.517903     10.825136
  C      -3.215543     -4.407845      9.355322
  N      -2.402031     -5.224981      8.452826
  C      -2.557703     -6.658775      8.665913
  C      -1.571694     -7.416177      7.789193
  C      -1.765766     -7.061613      6.316126
  C      -1.779325     -5.535391      6.018623
  C      -0.349664     -4.913572      5.942020
  C      -0.320259     -3.516794      5.281370
  C       0.936303     -2.846849      5.839605
  C       0.908991     -3.271111      7.310620
  C       0.448474     -4.741922      7.277131
  C      -2.681606     -4.866743      7.071197
  H      -3.469788      4.231271     -1.705902
  H      -4.140052      4.732643     -0.138910
  H      -5.229342      4.347059     -1.486655
  H      -3.369117      2.316614     -0.085228
  H      -4.462171      1.935424     -1.411333
  H      -5.323315      2.968286      1.350094
  H      -6.422727      2.620374      0.025160
  H      -6.444753      0.722424      1.551015
  H      -5.771089      0.256426     -0.026372
  H      -4.910106      0.534574      3.527992
  H      -4.145510      1.959103      2.776288
  H      -2.592914      0.769191      4.349336
  H      -1.978842      0.908312      2.702751
  H      -3.142997     -1.494364      4.160275
  H      -1.534214     -1.389565      3.465663
  H      -2.542104     -2.130231     -0.018435
  H      -1.101800     -3.820563      0.665012
  H      -0.758021     -3.077571      2.225548
  H       1.042824     -1.850705      1.365770
  H       0.986145     -2.926210     -0.038478
  H       0.639328     -0.248267     -0.422826
  H      -0.474272     -1.356030     -1.251337
  H      -0.900464     -0.068974      1.491788
  H      -1.954256      0.196244      0.088555
  H      -5.237686     -1.448004      2.261294
  H      -4.688456     -1.511707      0.568173
  H     -10.125047      0.788794      6.795755
  H      -8.410178      1.097430      6.449037
  H      -9.570656      2.434383      6.421274
  H     -10.709326      1.519886      4.431252
  H      -8.995563      1.704092      4.071052
  H      -9.988961     -0.426940      3.217018
  H     -10.362919     -0.937827      4.868987
  H      -7.546262     -0.351668      3.790930
  H      -7.927625     -0.875947      5.448052
  H      -9.628731     -2.504771      2.499957
  H      -8.073580     -1.818623      1.972305
  H      -8.728847     -4.368558      1.383548
  H      -7.061178     -3.941785      1.761110
  H      -7.929971     -5.973738      3.044702
  H      -9.069122     -4.916524      3.855954
  H      -8.488486     -4.313642      5.935595
  H      -5.595925     -4.627360      6.785063
  H      -6.779163     -3.434442      7.326992
  H      -7.343627     -4.895506      9.120362
  H      -6.179794     -6.066676      8.496863
  H      -9.156587     -5.854621      7.850799
  H      -8.202715     -7.325159      8.118936
  H      -8.749262     -6.731002      5.563863
  H      -7.038352     -7.010844      5.972466
  H      -6.580401     -2.559971      5.317449
  H      -6.139856     -2.697658      3.611005
  H      -3.449166     -1.721035     10.479344
  H      -3.730099     -1.406629     12.199196
  H      -2.119470     -1.907220     11.641399
  H      -4.659384     -3.663473     11.574416
  H      -3.375902     -3.789661     12.771968
  H      -1.730858     -4.346602     10.912514
  H      -3.009226     -5.538466     11.189707
  H      -3.096018     -3.363303      9.026822
  H      -4.298335     -4.651388      9.249279
  H      -3.602508     -6.983150      8.431469
  H      -2.375336     -6.887679      9.723599
  H      -0.546429     -7.189179      8.114225
  H      -1.718387     -8.499469      7.916302
  H      -2.743870     -7.458072      5.993530
  H      -0.995205     -7.564734      5.714411
  H       0.236152     -5.591472      5.300777
  H      -1.206654     -2.932077      5.574944
  H      -0.331755     -3.577027      4.184147
  H       1.834594     -3.251642      5.344101
  H       0.940982     -1.756777      5.696282
  H       0.165849     -2.661701      7.851999
  H       1.871843     -3.140346      7.823641
  H       1.317016     -5.416393      7.273327
  H      -0.161562     -4.979293      8.153217
  H      -3.733003     -5.127704      6.807924
  H      -2.598224     -3.775140      6.985633
  N      -4.055917     -2.993162      5.250632
  H      -4.228692     -2.294870      5.977141
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.072101048906
  N      -3.503954     -3.259525      2.351362
  C      -4.009759     -3.968157      1.151130
  C      -3.482275     -5.385710      1.108466
  N      -3.788524     -6.047268      2.388719
  C      -5.107103     -6.707182      2.415794
  C      -5.654339     -6.534842      3.820386
  N      -5.685019     -5.093488      4.115674
  Mo     -3.900238     -4.227578      4.045922
  N      -2.419691     -5.389277      4.664968
  C      -1.701492     -6.085752      3.581131
  C      -2.700041     -6.939738      2.828523
  H      -0.891366     -6.709565      3.976419
  H      -1.233113     -5.356603      2.898818
  H      -3.116626     -7.695401      3.507658
  H      -2.245158     -7.460379      1.968776
  H      -6.646664     -6.991497      3.901776
  H      -5.007401     -7.054093      4.547455
  H      -5.771579     -6.196126      1.705784
  H      -5.025472     -7.766382      2.117671
  H      -3.698265     -3.453681      0.233994
  H      -5.113632     -3.971676      1.146945
  H      -2.392199     -5.363909      0.988307
  H      -3.905894     -5.948612      0.259507
  C      -4.318212      4.040067     -1.056293
  C      -4.350381      2.584452     -0.595891
  C      -5.481535      2.301552      0.392913
  C      -5.584695      0.835181      0.807488
  N      -4.373956      0.310958      1.445350
  C      -4.157427      0.872684      2.775200
  C      -2.798219      0.439270      3.299180
  C      -2.647994     -1.087244      3.312443
  C      -3.130060     -1.810185      2.047024
  C      -2.016081     -1.834398      0.949206
  C      -0.865539     -2.844266      1.202359
  C       0.406669     -2.221779      0.574200
  C      -0.099699     -1.006295     -0.218771
  C      -1.275190     -0.521184      0.632257
  C      -4.429944     -1.139143      1.529923
  C      -9.403900      1.380914      6.203853
  C      -9.693335      1.140387      4.721327
  C      -9.638661     -0.331371      4.295483
  C      -8.242857     -0.936433      4.416161
  N      -8.186202     -2.349046      4.045082
  C      -8.539268     -2.578198      2.636530
  C      -8.073302     -3.969606      2.193913
  C      -8.073269     -4.923309      3.382549
  C      -7.015122     -4.501731      4.449327
  C      -7.545318     -4.870417      5.861962
  C      -6.650486     -4.491815      7.061957
  C      -7.069853     -5.433390      8.222541
  C      -8.209627     -6.304877      7.657162
  C      -7.921897     -6.333897      6.153644
  C      -6.905059     -2.952720      4.361095
  C      -3.217808     -2.091691     11.490042
  C      -3.570889     -3.561434     11.722507
  C      -2.807074     -4.542308     10.825033
  C      -3.209171     -4.434731      9.356294
  N      -2.395215     -5.248906      8.451696
  C      -2.545681     -6.683791      8.658798
  C      -1.553236     -7.430977      7.781167
  C      -1.748489     -7.074173      6.308704
  C      -1.771149     -5.547415      6.016070
  C      -0.346219     -4.915830      5.943928
  C      -0.329082     -3.510956      5.302595
  C       0.932906     -2.846393      5.853673
  C       0.926043     -3.288944      7.319810
  C       0.452889     -4.756652      7.279344
  C      -2.674657     -4.885715      7.071571
  H      -3.491150      4.223915     -1.756819
  H      -4.189854      4.721789     -0.201334
  H      -5.255020      4.318592     -1.562907
  H      -3.388887      2.315417     -0.130902
  H      -4.461270      1.916663     -1.468101
  H      -5.368611      2.948949      1.278482
  H      -6.447538      2.584446     -0.058641
  H      -6.471805      0.691242      1.468222
  H      -5.765400      0.228507     -0.095713
  H      -4.968744      0.546633      3.471565
  H      -4.200722      1.968508      2.717356
  H      -2.662568      0.809208      4.327571
  H      -2.025866      0.919423      2.686226
  H      -3.250739     -1.453763      4.148202
  H      -1.607212     -1.371552      3.531329
  H      -2.499442     -2.113020     -0.002722
  H      -1.096488     -3.817666      0.750706
  H      -0.734258     -3.021767      2.278805
  H       1.088447     -1.881102      1.368512
  H       0.965024     -2.937428     -0.044367
  H       0.670648     -0.237147     -0.369001
  H      -0.456926     -1.316026     -1.214989
  H      -0.868577     -0.074667      1.551623
  H      -1.920293      0.224429      0.151683
  H      -5.256931     -1.463298      2.204220
  H      -4.662476     -1.523753      0.526602
  H     -10.085170      0.792532      6.838013
  H      -8.374420      1.104566      6.475224
  H      -9.536331      2.440431      6.465138
  H     -10.694280      1.532697      4.482424
  H      -8.984699      1.721671      4.106137
  H      -9.984439     -0.407794      3.253050
  H     -10.338390     -0.926458      4.906914
  H      -7.535672     -0.334583      3.796019
  H      -7.895703     -0.858035      5.458028
  H      -9.630793     -2.495032      2.528773
  H      -8.086165     -1.797859      1.985628
  H      -8.723508     -4.345058      1.391212
  H      -7.057030     -3.914684      1.771540
  H      -7.923733     -5.955955      3.047370
  H      -9.062005     -4.902118      3.862936
  H      -8.479107     -4.283764      5.939119
  H      -5.595687     -4.650416      6.801941
  H      -6.757945     -3.432839      7.335385
  H      -7.377649     -4.880066      9.120044
  H      -6.220586     -6.068482      8.519124
  H      -9.184887     -5.824801      7.836865
  H      -8.248260     -7.304977      8.110784
  H      -8.766986     -6.699243      5.553017
  H      -7.062106     -6.998419      5.974967
  H      -6.556968     -2.548673      5.318549
  H      -6.129521     -2.688251      3.609029
  H      -3.483960     -1.754309     10.477277
  H      -3.747986     -1.441059     12.200010
  H      -2.138188     -1.922330     11.624255
  H      -4.655620     -3.711402     11.583737
  H      -3.362252     -3.817471     12.773078
  H      -1.722114     -4.361617     10.910949
  H      -2.989623     -5.564455     11.189862
  H      -3.094658     -3.389915      9.026579
  H      -4.291031     -4.682148      9.252700
  H      -3.587804     -7.012484      8.420190
  H      -2.364899     -6.916639      9.715777
  H      -0.530316     -7.196038      8.108127
  H      -1.691354     -8.515655      7.905712
  H      -2.722805     -7.477815      5.983383
  H      -0.973356     -7.569387      5.706792
  H       0.241937     -5.580080      5.289865
  H      -1.213917     -2.931880      5.612620
  H      -0.352790     -3.558863      4.205596
  H       1.824944     -3.243366      5.340866
  H       0.933780     -1.754265      5.724381
  H       0.197511     -2.679484      7.880675
  H       1.898161     -3.171121      7.818219
  H       1.313717     -5.440850      7.277034
  H      -0.162461     -4.991463      8.152855
  H      -3.725689     -5.146240      6.804834
  H      -2.591388     -3.793946      6.989558
  N      -4.039005     -2.999758      5.258251
  H      -4.219650     -2.313173      5.993938
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.072219168235
  N      -3.514822     -3.248903      2.354219
  C      -4.011851     -3.955476      1.149201
  C      -3.482650     -5.372027      1.105712
  N      -3.789338     -6.037762      2.383887
  C      -5.106646     -6.700687      2.406599
  C      -5.655682     -6.535206      3.811072
  N      -5.689468     -5.095217      4.112256
  Mo     -3.906048     -4.226764      4.044356
  N      -2.421540     -5.384547      4.661385
  C      -1.702184     -6.076909      3.576015
  C      -2.699452     -6.930225      2.821150
  H      -0.891097     -6.700368      3.969808
  H      -1.234498     -5.344941      2.896077
  H      -3.115011     -7.688066      3.498488
  H      -2.244665     -7.448032      1.959661
  H      -6.646920     -6.994580      3.889318
  H      -5.008797     -7.056481      4.536842
  H      -5.771103     -6.187752      1.697861
  H      -5.022031     -7.758344      2.103953
  H      -3.693200     -3.439293      0.235497
  H      -5.115796     -3.958875      1.137112
  H      -2.392299     -5.348762      0.986743
  H      -3.903827     -5.933806      0.254785
  C      -4.295995      4.029051     -1.088011
  C      -4.342568      2.572885     -0.630673
  C      -5.486371      2.295495      0.344866
  C      -5.592300      0.832097      0.769379
  N      -4.390172      0.316036      1.429836
  C      -4.199086      0.882942      2.761204
  C      -2.846708      0.457939      3.309659
  C      -2.691815     -1.068205      3.328730
  C      -3.146611     -1.795882      2.055986
  C      -2.017766     -1.811789      0.972721
  C      -0.878065     -2.832803      1.224148
  C       0.401580     -2.220311      0.599770
  C      -0.086066     -0.980686     -0.167749
  C      -1.262246     -0.500218      0.684560
  C      -4.441913     -1.133279      1.518698
  C      -9.421214      1.367769      6.211991
  C      -9.701699      1.133473      4.726821
  C      -9.643642     -0.336556      4.295274
  C      -8.247198     -0.939920      4.416995
  N      -8.189431     -2.352468      4.045582
  C      -8.540368     -2.580773      2.636285
  C      -8.075926     -3.972630      2.194000
  C      -8.079738     -4.925788      3.382802
  C      -7.020063     -4.506226      4.449095
  C      -7.547037     -4.876498      5.862055
  C      -6.656230     -4.486381      7.060879
  C      -7.072034     -5.424418      8.225610
  C      -8.199516     -6.311993      7.660476
  C      -7.908585     -6.342975      6.157619
  C      -6.909552     -2.957266      4.364859
  C      -3.180070     -2.078941     11.488794
  C      -3.545911     -3.545296     11.723267
  C      -2.792395     -4.533109     10.824452
  C      -3.199011     -4.423729      9.357160
  N      -2.394387     -5.244450      8.450283
  C      -2.554682     -6.678223      8.658148
  C      -1.569372     -7.431923      7.778278
  C      -1.766136     -7.074641      6.306208
  C      -1.775189     -5.548423      6.013736
  C      -0.341951     -4.934122      5.943593
  C      -0.305844     -3.524298      5.315509
  C       0.975466     -2.890563      5.857628
  C       0.973284     -3.342297      7.321078
  C       0.464152     -4.798363      7.277182
  C      -2.672174     -4.878577      7.070213
  H      -3.461865      4.208373     -1.781276
  H      -4.169529      4.708207     -0.230713
  H      -5.226559      4.315630     -1.601562
  H      -3.387683      2.296515     -0.156239
  H      -4.448819      1.907966     -1.505673
  H      -5.386650      2.949737      1.226936
  H      -6.446624      2.573105     -0.121941
  H      -6.489002      0.690787      1.417567
  H      -5.757615      0.217810     -0.131588
  H      -5.019686      0.553267      3.444935
  H      -4.248027      1.978168      2.699366
  H      -2.730962      0.829442      4.339828
  H      -2.065824      0.940658      2.709949
  H      -3.312945     -1.432706      4.151942
  H      -1.656035     -1.351082      3.572214
  H      -2.491025     -2.072674      0.010772
  H      -1.117360     -3.803796      0.771949
  H      -0.750662     -3.012841      2.300709
  H       1.095742     -1.909142      1.395258
  H       0.942241     -2.933525     -0.037078
  H       0.694575     -0.217901     -0.295171
  H      -0.439922     -1.262596     -1.173322
  H      -0.858345     -0.075157      1.615394
  H      -1.896581      0.260315      0.212773
  H      -5.275971     -1.458722      2.183325
  H      -4.659176     -1.522749      0.513742
  H     -10.107401      0.778074      6.839544
  H      -8.393973      1.088510      6.488784
  H      -9.553397      2.426434      6.476778
  H     -10.701311      1.526472      4.483551
  H      -8.989882      1.717790      4.118207
  H      -9.987154     -0.409870      3.251861
  H     -10.343709     -0.934985      4.903071
  H      -7.540164     -0.336979      3.797657
  H      -7.901183     -0.861562      5.459247
  H      -9.631665     -2.495921      2.526791
  H      -8.084946     -1.800859      1.986555
  H      -8.725188     -4.346377      1.389770
  H      -7.058586     -3.919664      1.773932
  H      -7.933574     -5.959163      3.048779
  H      -9.068602     -4.901048      3.862799
  H      -8.486589     -4.298958      5.937537
  H      -5.599981     -4.640521      6.803128
  H      -6.769667     -3.426522      7.328513
  H      -7.390758     -4.868041      9.117422
  H      -6.217842     -6.047941      8.531853
  H      -9.181094     -5.843510      7.836292
  H      -8.226948     -7.310817      8.117652
  H      -8.748701     -6.719557      5.557008
  H      -7.041341     -6.998738      5.982450
  H      -6.565164     -2.555710      5.324797
  H      -6.130567     -2.691339      3.617109
  H      -3.445198     -1.740195     10.476233
  H      -3.702771     -1.422686     12.199132
  H      -2.098710     -1.919338     11.620816
  H      -4.632210     -3.685759     11.586876
  H      -3.337316     -3.802566     12.773503
  H      -1.705907     -4.359997     10.906473
  H      -2.980727     -5.553623     11.191177
  H      -3.078278     -3.380076      9.026175
  H      -4.283050     -4.663095      9.257592
  H      -3.599478     -6.999913      8.422236
  H      -2.373106     -6.912043      9.714872
  H      -0.544141     -7.202971      8.102496
  H      -1.713646     -8.515722      7.903785
  H      -2.744963     -7.469713      5.984030
  H      -0.997299     -7.577083      5.702208
  H       0.235728     -5.599566      5.281329
  H      -1.175365     -2.931931      5.642230
  H      -0.343615     -3.561548      4.218801
  H       1.853240     -3.303970      5.333354
  H       0.999335     -1.797940      5.734601
  H       0.266056     -2.718693      7.893507
  H       1.953222     -3.250904      7.809570
  H       1.307434     -5.504024      7.271558
  H      -0.155383     -5.021009      8.151069
  H      -3.726017     -5.129350      6.804799
  H      -2.578916     -3.787807      6.987984
  N      -4.047678     -3.006445      5.261673
  H      -4.232642     -2.327453      6.003294
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.072325502229
  N      -3.519825     -3.243262      2.354037
  C      -4.006637     -3.949842      1.145219
  C      -3.478182     -5.366670      1.105732
  N      -3.789520     -6.031937      2.383184
  C      -5.107633     -6.693338      2.401490
  C      -5.658802     -6.531090      3.805439
  N      -5.690486     -5.091828      4.109629
  Mo     -3.906567     -4.224612      4.042858
  N      -2.421832     -5.381485      4.660473
  C      -1.703359     -6.076197      3.576143
  C      -2.702392     -6.927049      2.821350
  H      -0.894403     -6.701996      3.970562
  H      -1.232885     -5.345722      2.896477
  H      -3.119979     -7.683141      3.499381
  H      -2.248842     -7.447060      1.960522
  H      -6.651032     -6.988523      3.881099
  H      -5.014367     -7.056329      4.530615
  H      -5.770178     -6.177223      1.693271
  H      -5.023659     -7.750060      2.095440
  H      -3.678673     -3.434171      0.234295
  H      -5.110421     -3.951877      1.123185
  H      -2.387359     -5.343971      0.989648
  H      -3.896230     -5.929028      0.253604
  C      -4.274322      3.996694     -1.147193
  C      -4.336977      2.540886     -0.690473
  C      -5.492015      2.272440      0.274095
  C      -5.599646      0.813814      0.714928
  N      -4.406870      0.310404      1.402146
  C      -4.244247      0.887186      2.732679
  C      -2.898856      0.475760      3.309241
  C      -2.734700     -1.049915      3.337206
  C      -3.160764     -1.786610      2.059329
  C      -2.017911     -1.794098      0.990433
  C      -0.868430     -2.796500      1.264889
  C       0.407164     -2.181634      0.634123
  C      -0.085819     -0.946157     -0.137472
  C      -1.274754     -0.475502      0.702018
  C      -4.453478     -1.137643      1.502680
  C      -9.419193      1.361815      6.248267
  C      -9.693420      1.140624      4.760037
  C      -9.636048     -0.325976      4.316711
  C      -8.240095     -0.931389      4.434980
  N      -8.184315     -2.342376      4.056555
  C      -8.534968     -2.562882      2.646126
  C      -8.074941     -3.954472      2.198502
  C      -8.081801     -4.912494      3.383471
  C      -7.019815     -4.500588      4.450645
  C      -7.547180     -4.877171      5.861389
  C      -6.653436     -4.500512      7.061901
  C      -7.079992     -5.438494      8.222775
  C      -8.209069     -6.319647      7.650535
  C      -7.916316     -6.343477      6.147859
  C      -6.905679     -2.951373      4.372801
  C      -3.168482     -2.088262     11.500398
  C      -3.538443     -3.554542     11.729132
  C      -2.786246     -4.540469     10.826583
  C      -3.195642     -4.426832      9.360394
  N      -2.393012     -5.245788      8.450504
  C      -2.552818     -6.679878      8.657858
  C      -1.570677     -7.433368      7.774505
  C      -1.771274     -7.074076      6.303661
  C      -1.775873     -5.547613      6.013380
  C      -0.339501     -4.939720      5.945385
  C      -0.295618     -3.520958      5.339026
  C       1.005375     -2.916847      5.867624
  C       1.016852     -3.384816      7.326039
  C       0.476369     -4.829789      7.275327
  C      -2.672148     -4.877984      7.070856
  H      -3.435305      4.168285     -1.836512
  H      -4.144990      4.674404     -0.289162
  H      -5.199708      4.292601     -1.664793
  H      -3.388713      2.256617     -0.207417
  H      -4.441244      1.877717     -1.567046
  H      -5.404350      2.936931      1.149829
  H      -6.446795      2.542901     -0.207760
  H      -6.506278      0.676424      1.349959
  H      -5.746972      0.187306     -0.180591
  H      -5.073821      0.553376      3.403683
  H      -4.301753      1.981456      2.663238
  H      -2.807517      0.850805      4.340441
  H      -2.109657      0.963166      2.724638
  H      -3.372913     -1.411886      4.148441
  H      -1.703594     -1.327678      3.606970
  H      -2.476060     -2.069076      0.024999
  H      -1.093597     -3.779767      0.832590
  H      -0.744520     -2.952774      2.345930
  H       1.104837     -1.867881      1.425407
  H       0.946679     -2.895129     -0.003483
  H       0.689125     -0.176446     -0.257246
  H      -0.427283     -1.230742     -1.146507
  H      -0.884683     -0.041851      1.634813
  H      -1.912664      0.275116      0.219018
  H      -5.292322     -1.460956      2.162362
  H      -4.658863     -1.538001      0.499352
  H     -10.110931      0.770044      6.867663
  H      -8.394526      1.075985      6.527898
  H      -9.548272      2.418817      6.521101
  H     -10.691139      1.537708      4.515650
  H      -8.977948      1.728682      4.159348
  H      -9.978779     -0.391009      3.272513
  H     -10.337093     -0.928524      4.919317
  H      -7.532820     -0.325615      3.818678
  H      -7.893881     -0.858925      5.477578
  H      -9.625868     -2.473591      2.536457
  H      -8.075958     -1.781645      2.000444
  H      -8.724927     -4.322441      1.392221
  H      -7.057082     -3.903855      1.779583
  H      -7.939464     -5.944945      3.045029
  H      -9.070263     -4.886434      3.864171
  H      -8.483384     -4.294904      5.941970
  H      -5.598693     -4.665507      6.804152
  H      -6.755102     -3.440463      7.333410
  H      -7.400934     -4.881845      9.113659
  H      -6.230295     -6.065940      8.533184
  H      -9.189555     -5.849351      7.827443
  H      -8.240288     -7.320886      8.102126
  H      -8.757464     -6.712514      5.543974
  H      -7.052139     -7.002418      5.969583
  H      -6.560421     -2.553958      5.334132
  H      -6.126170     -2.683900      3.626232
  H      -3.430255     -1.745945     10.488181
  H      -3.691130     -1.432678     12.211377
  H      -2.087026     -1.932001     11.635357
  H      -4.624974     -3.691811     11.591326
  H      -3.331489     -3.816279     12.778534
  H      -1.699714     -4.366743     10.907204
  H      -2.972987     -5.562249     11.190816
  H      -3.075097     -3.382428      9.031984
  H      -4.280124     -4.665342      9.262242
  H      -3.598347     -7.001380      8.425334
  H      -2.368046     -6.914321      9.714011
  H      -0.544319     -7.205885      8.096164
  H      -1.715509     -8.517281      7.899020
  H      -2.752722     -7.465109      5.984635
  H      -1.006417     -7.579005      5.696563
  H       0.231313     -5.597831      5.270127
  H      -1.149375     -2.922288      5.694217
  H      -0.354668     -3.538581      4.242629
  H       1.866739     -3.341183      5.325151
  H       1.048604     -1.823767      5.755733
  H       0.332281     -2.752667      7.916211
  H       2.006215     -3.319086      7.799372
  H       1.303618     -5.553943      7.261084
  H      -0.143771     -5.044717      8.150783
  H      -3.726404     -5.127915      6.806876
  H      -2.578136     -3.787198      6.990077
  N      -4.045729     -3.007497      5.264758
  H      -4.230459     -2.334205      6.011603
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.072407512975
  N      -3.529733     -3.236366      2.355573
  C      -4.004194     -3.943820      1.142585
  C      -3.473826     -5.359760      1.107118
  N      -3.790389     -6.025042      2.383406
  C      -5.109442     -6.685266      2.396971
  C      -5.663411     -6.526516      3.800500
  N      -5.692435     -5.088213      4.109313
  Mo     -3.908411     -4.221804      4.043168
  N      -2.423424     -5.378622      4.660589
  C      -1.705152     -6.074078      3.576399
  C      -2.705596     -6.922818      2.821490
  H      -0.897578     -6.701878      3.970345
  H      -1.232861     -5.344038      2.897547
  H      -3.124593     -7.677891      3.499787
  H      -2.253207     -7.444059      1.960759
  H      -6.657042     -6.981449      3.872762
  H      -5.022081     -7.056598      4.524957
  H      -5.770174     -6.166189      1.689176
  H      -5.025779     -7.741023      2.087482
  H      -3.668112     -3.428093      0.234586
  H      -5.107734     -3.947197      1.110403
  H      -2.382404     -5.335365      0.995758
  H      -3.886573     -5.923336      0.253166
  C      -4.253079      3.978269     -1.199137
  C      -4.326461      2.521518     -0.746735
  C      -5.494312      2.254377      0.202635
  C      -5.603095      0.798142      0.651685
  N      -4.422593      0.306579      1.368931
  C      -4.291812      0.893904      2.698029
  C      -2.956758      0.494042      3.306946
  C      -2.789776     -1.031504      3.349201
  C      -3.177889     -1.776878      2.064538
  C      -2.013824     -1.780142      1.019020
  C      -0.872089     -2.783451      1.315215
  C       0.412074     -2.181585      0.688870
  C      -0.062426     -0.932772     -0.074338
  C      -1.260743     -0.462954      0.751972
  C      -4.464584     -1.140665      1.481005
  C      -9.420344      1.352165      6.286253
  C      -9.691139      1.144257      4.795508
  C      -9.633103     -0.318523      4.339628
  C      -8.236762     -0.924302      4.452980
  N      -8.180997     -2.333290      4.066550
  C      -8.529335     -2.545905      2.654500
  C      -8.073170     -3.937454      2.202271
  C      -8.083346     -4.899926      3.383860
  C      -7.020691     -4.494774      4.452836
  C      -7.548415     -4.877675      5.861445
  C      -6.653157     -4.510907      7.063448
  C      -7.088639     -5.448184      8.221655
  C      -8.216087     -6.327475      7.642629
  C      -7.921180     -6.344488      6.140215
  C      -6.903259     -2.945122      4.380534
  C      -3.151057     -2.100370     11.510517
  C      -3.527027     -3.565763     11.735401
  C      -2.778950     -4.552287     10.829595
  C      -3.191863     -4.435592      9.364521
  N      -2.389924     -5.251081      8.450948
  C      -2.548912     -6.685772      8.655364
  C      -1.567870     -7.437577      7.769331
  C      -1.767807     -7.073260      6.299623
  C      -1.774815     -5.545653      6.012592
  C      -0.339781     -4.935808      5.940129
  C      -0.296931     -3.515252      5.338442
  C       1.023536     -2.930368      5.839996
  C       1.056845     -3.396046      7.298898
  C       0.485711     -4.830200      7.264725
  C      -2.671716     -4.880465      7.072470
  H      -3.407571      4.147606     -1.881099
  H      -4.127357      4.653146     -0.338302
  H      -5.172711      4.280161     -1.723574
  H      -3.385360      2.233168     -0.252253
  H      -4.422411      1.861330     -1.626522
  H      -5.421101      2.924019      1.075944
  H      -6.442768      2.519546     -0.294290
  H      -6.521971      0.659486      1.268396
  H      -5.726394      0.163714     -0.241711
  H      -5.132684      0.557887      3.353963
  H      -4.355491      1.987282      2.619786
  H      -2.891618      0.875798      4.337587
  H      -2.156441      0.981454      2.737726
  H      -3.455551     -1.387140      4.141306
  H      -1.768521     -1.307902      3.657156
  H      -2.453069     -2.051441      0.043758
  H      -1.096390     -3.772365      0.895248
  H      -0.759873     -2.924439      2.399873
  H       1.116586     -1.887228      1.481487
  H       0.939400     -2.897451      0.043634
  H       0.719496     -0.167153     -0.172983
  H      -0.390611     -1.202290     -1.091844
  H      -0.882576     -0.039741      1.694523
  H      -1.887087      0.294445      0.264575
  H      -5.312527     -1.462213      2.130317
  H      -4.652325     -1.550920      0.478336
  H     -10.115093      0.756689      6.898716
  H      -8.397030      1.061680      6.566225
  H      -9.547895      2.407070      6.567936
  H     -10.688158      1.543909      4.552355
  H      -8.974214      1.737364      4.201523
  H      -9.975788     -0.374989      3.294908
  H     -10.333963     -0.926326      4.937205
  H      -7.530485     -0.314166      3.839830
  H      -7.889713     -0.858133      5.495740
  H      -9.619634     -2.452039      2.542995
  H      -8.065473     -1.763483      2.013580
  H      -8.723369     -4.300306      1.393841
  H      -7.054548     -3.889226      1.784954
  H      -7.943413     -5.931584      3.041582
  H      -9.071746     -4.873241      3.864550
  H      -8.482973     -4.293251      5.946291
  H      -5.599876     -4.685276      6.805818
  H      -6.744992     -3.450604      7.337451
  H      -7.414800     -4.890638      9.110125
  H      -6.241574     -6.076202      8.538234
  H      -9.197187     -5.858680      7.820053
  H      -8.247663     -7.330869      8.089428
  H      -8.762183     -6.708893      5.533242
  H      -7.058144     -7.004286      5.959543
  H      -6.557714     -2.550949      5.343161
  H      -6.123425     -2.675810      3.634889
  H      -3.408521     -1.755689     10.497986
  H      -3.673373     -1.443856     12.220894
  H      -2.069378     -1.948526     11.648777
  H      -4.614161     -3.698188     11.597428
  H      -3.321103     -3.831097     12.784104
  H      -1.691916     -4.380203     10.907732
  H      -2.966134     -5.574347     11.192740
  H      -3.073881     -3.390041      9.038776
  H      -4.276346     -4.675602      9.268400
  H      -3.594788     -7.006927      8.423652
  H      -2.362956     -6.922414      9.710834
  H      -0.541248     -7.213525      8.091955
  H      -1.714630     -8.521740      7.889907
  H      -2.748758     -7.464463      5.979067
  H      -1.002194     -7.576148      5.691734
  H       0.228588     -5.590629      5.259643
  H      -1.134698     -2.909420      5.719454
  H      -0.382034     -3.525809      4.243362
  H       1.866784     -3.369324      5.280795
  H       1.082611     -1.838515      5.725506
  H       0.398350     -2.748519      7.901545
  H       2.057439     -3.349292      7.750349
  H       1.296444     -5.572756      7.254045
  H      -0.134688     -5.022551      8.145145
  H      -3.725482     -5.132827      6.809928
  H      -2.580742     -3.789185      6.994736
  N      -4.043387     -3.009910      5.269802
  H      -4.226685     -2.343870      6.023506
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.072500169768
  N      -3.532049     -3.228241      2.352930
  C      -3.991362     -3.940255      1.136962
  C      -3.456361     -5.354833      1.111042
  N      -3.780752     -6.016911      2.387068
  C      -5.101189     -6.675663      2.394154
  C      -5.661616     -6.517576      3.795994
  N      -5.686760     -5.080149      4.108445
  Mo     -3.901349     -4.214943      4.042973
  N      -2.418018     -5.372235      4.666423
  C      -1.697474     -6.071278      3.584913
  C      -2.699166     -6.917567      2.827842
  H      -0.893403     -6.702366      3.980179
  H      -1.220446     -5.343393      2.907433
  H      -3.121103     -7.671002      3.506070
  H      -2.246334     -7.440926      1.968589
  H      -6.657815     -6.967765      3.862626
  H      -5.026499     -7.053567      4.521652
  H      -5.758676     -6.155011      1.684456
  H      -5.017490     -7.731043      2.083442
  H      -3.647939     -3.426655      0.230450
  H      -5.094557     -3.948232      1.093775
  H      -2.364237     -5.326170      1.008193
  H      -3.859822     -5.922964      0.255660
  C      -4.232152      3.962191     -1.253195
  C      -4.321541      2.505656     -0.802560
  C      -5.489651      2.250596      0.149928
  C      -5.604910      0.798416      0.610671
  N      -4.430129      0.310738      1.341360
  C      -4.302894      0.913525      2.663991
  C      -2.974465      0.510968      3.286817
  C      -2.824241     -1.015720      3.346954
  C      -3.190909     -1.766140      2.060173
  C      -2.022926     -1.765010      1.018647
  C      -0.882114     -2.766051      1.319094
  C       0.398515     -2.178306      0.671869
  C      -0.071799     -0.917286     -0.075155
  C      -1.265983     -0.449117      0.758016
  C      -4.478408     -1.135589      1.472281
  C      -9.440985      1.324983      6.334308
  C      -9.706843      1.134541      4.840314
  C      -9.641256     -0.322366      4.366824
  C      -8.241956     -0.922677      4.475181
  N      -8.178965     -2.327357      4.074830
  C      -8.518030     -2.528961      2.659018
  C      -8.063206     -3.919766      2.201153
  C      -8.077271     -4.886655      3.379441
  C      -7.016258     -4.487004      4.451570
  C      -7.544542     -4.878510      5.857317
  C      -6.650110     -4.517367      7.061011
  C      -7.091584     -5.454506      8.217154
  C      -8.211189     -6.339266      7.630325
  C      -7.913482     -6.347645      6.128345
  C      -6.900081     -2.936786      4.388047
  C      -3.134342     -2.106900     11.518755
  C      -3.528987     -3.567777     11.741294
  C      -2.789221     -4.562438     10.837148
  C      -3.200658     -4.443657      9.371554
  N      -2.397472     -5.257744      8.457852
  C      -2.561466     -6.692323      8.658706
  C      -1.581344     -7.446158      7.773440
  C      -1.770685     -7.073915      6.304191
  C      -1.774868     -5.544402      6.021587
  C      -0.342237     -4.932571      5.957552
  C      -0.296433     -3.503930      5.378217
  C       1.047291     -2.951869      5.855065
  C       1.104111     -3.431977      7.308892
  C       0.486626     -4.848036      7.281543
  C      -2.677663     -4.884920      7.079547
  H      -3.389857      4.120942     -1.941591
  H      -4.090409      4.633786     -0.392369
  H      -5.151585      4.277267     -1.770122
  H      -3.382982      2.206496     -0.309919
  H      -4.428038      1.848437     -1.683244
  H      -5.410713      2.925048      1.019206
  H      -6.436987      2.518824     -0.347140
  H      -6.527212      0.667210      1.222533
  H      -5.721680      0.155345     -0.277081
  H      -5.148852      0.589590      3.319607
  H      -4.359437      2.006316      2.572497
  H      -2.915940      0.902353      4.314192
  H      -2.165384      0.986237      2.719861
  H      -3.520913     -1.355108      4.120443
  H      -1.817549     -1.303653      3.691405
  H      -2.459845     -2.035258      0.042050
  H      -1.110965     -3.762460      0.919547
  H      -0.762336     -2.885770      2.405309
  H       1.125406     -1.903469      1.450804
  H       0.899963     -2.896778      0.009081
  H       0.714268     -0.154972     -0.165572
  H      -0.402929     -1.172765     -1.095150
  H      -0.884791     -0.034710      1.703063
  H      -1.889548      0.313364      0.275637
  H      -5.326252     -1.444826      2.128760
  H      -4.672154     -1.557744      0.476019
  H     -10.136125      0.720369      6.937195
  H      -8.417766      1.033790      6.613748
  H      -9.572324      2.375994      6.628465
  H     -10.704975      1.532828      4.599658
  H      -8.990968      1.737876      4.255571
  H      -9.981954     -0.367854      3.320950
  H     -10.340096     -0.940411      4.956089
  H      -7.538760     -0.302413      3.869822
  H      -7.896552     -0.866278      5.519017
  H      -9.607126     -2.430801      2.540784
  H      -8.046142     -1.743989      2.026931
  H      -8.712272     -4.277918      1.389790
  H      -7.043168     -3.872891      1.787245
  H      -7.937397     -5.917357      3.033731
  H      -9.066005     -4.860380      3.859099
  H      -8.480636     -4.296908      5.945840
  H      -5.598187     -4.698786      6.803257
  H      -6.734966     -3.456971      7.336641
  H      -7.428763     -4.896340      9.101075
  H      -6.244182     -6.077229      8.543022
  H      -9.195893     -5.878381      7.807885
  H      -8.236684     -7.345049      8.072022
  H      -8.752320     -6.711538      5.518122
  H      -7.048277     -7.003887      5.945353
  H      -6.558050     -2.546048      5.353452
  H      -6.120227     -2.661344      3.644521
  H      -3.377266     -1.761434     10.502943
  H      -3.656664     -1.443475     12.222549
  H      -2.052502     -1.967405     11.667701
  H      -4.617025     -3.686935     11.598756
  H      -3.330548     -3.836000     12.790670
  H      -1.700883     -4.398996     10.915444
  H      -2.985012     -5.582370     11.201177
  H      -3.082309     -3.397421      9.048168
  H      -4.285112     -4.683690      9.274310
  H      -3.608073     -7.008915      8.424000
  H      -2.378852     -6.932070      9.713947
  H      -0.554991     -7.231808      8.102463
  H      -1.736570     -8.529850      7.887532
  H      -2.750351     -7.461647      5.975468
  H      -1.001984     -7.576435      5.700098
  H       0.227196     -5.575582      5.266779
  H      -1.112457     -2.892463      5.797000
  H      -0.410990     -3.493133      4.285991
  H       1.867142     -3.403530      5.271585
  H       1.127786     -1.860538      5.750136
  H       0.482477     -2.768957      7.932691
  H       2.117402     -3.420034      7.733229
  H       1.270303     -5.618862      7.275869
  H      -0.141123     -5.014053      8.162124
  H      -3.729170     -5.141742      6.814335
  H      -2.590952     -3.793095      7.005652
  N      -4.030072     -3.005430      5.273166
  H      -4.208308     -2.346569      6.034307
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.072601370160
  N      -3.557459     -3.214678      2.361232
  C      -4.008980     -3.924913      1.141432
  C      -3.468513     -5.337438      1.111522
  N      -3.791352     -6.004981      2.384974
  C      -5.111957     -6.664056      2.389965
  C      -5.671096     -6.514058      3.793456
  N      -5.693809     -5.078775      4.115674
  Mo     -3.909443     -4.211446      4.049427
  N      -2.425491     -5.373730      4.665050
  C      -1.705681     -6.067100      3.578666
  C      -2.709066     -6.908652      2.817957
  H      -0.901938     -6.701708      3.968621
  H      -1.228171     -5.335876      2.905338
  H      -3.129355     -7.666421      3.492423
  H      -2.257784     -7.426553      1.954578
  H      -6.668310     -6.962333      3.857359
  H      -5.036566     -7.056755      4.514767
  H      -5.770668     -6.139704      1.683996
  H      -5.028432     -7.717659      2.073316
  H      -3.666283     -3.406550      0.237158
  H      -5.112136     -3.938860      1.095378
  H      -2.376585     -5.304078      1.010361
  H      -3.868941     -5.904261      0.253821
  C      -4.197255      3.943079     -1.323762
  C      -4.292502      2.492080     -0.856461
  C      -5.481714      2.245039      0.072059
  C      -5.606164      0.797773      0.545003
  N      -4.446172      0.317689      1.304732
  C      -4.340483      0.939778      2.620735
  C      -3.029500      0.535031      3.278618
  C      -2.897485     -0.991742      3.362848
  C      -3.221529     -1.750951      2.071190
  C      -2.029189     -1.748462      1.057610
  C      -0.888545     -2.736964      1.394668
  C       0.397301     -2.159498      0.748329
  C      -0.064152     -0.899945     -0.008701
  C      -1.272099     -0.431661      0.804701
  C      -4.499448     -1.127642      1.453873
  C      -9.439228      1.338351      6.314041
  C      -9.709323      1.139412      4.821734
  C      -9.645332     -0.320183      4.356221
  C      -8.246643     -0.921455      4.467725
  N      -8.184358     -2.327138      4.071870
  C      -8.520779     -2.533219      2.656078
  C      -8.070529     -3.928221      2.205496
  C      -8.085864     -4.888199      3.389567
  C      -7.023014     -4.485478      4.458509
  C      -7.544286     -4.870894      5.868596
  C      -6.639780     -4.508232      7.063857
  C      -7.081391     -5.433371      8.229712
  C      -8.203613     -6.322190      7.652504
  C      -7.914642     -6.337981      6.148797
  C      -6.905316     -2.935694      4.387215
  C      -3.104156     -2.149222     11.536130
  C      -3.490031     -3.612623     11.758003
  C      -2.752743     -4.600136     10.844393
  C      -3.180490     -4.480691      9.383367
  N      -2.378313     -5.283156      8.458691
  C      -2.527783     -6.719956      8.654622
  C      -1.550926     -7.461386      7.754998
  C      -1.754196     -7.081202      6.289340
  C      -1.775563     -5.549587      6.017096
  C      -0.352530     -4.920842      5.953305
  C      -0.322365     -3.476092      5.416973
  C       1.042907     -2.950285      5.862116
  C       1.143862     -3.467528      7.301535
  C       0.491435     -4.869076      7.268966
  C      -2.679221     -4.909406      7.085164
  H      -3.339493      4.095454     -1.994345
  H      -4.078155      4.626301     -0.468660
  H      -5.105161      4.247879     -1.866703
  H      -3.365182      2.203697     -0.336767
  H      -4.375669      1.822805     -1.730494
  H      -5.421923      2.927625      0.936565
  H      -6.417739      2.508497     -0.448373
  H      -6.540203      0.672923      1.139985
  H      -5.704199      0.144829     -0.337809
  H      -5.202176      0.633366      3.264005
  H      -4.385181      2.031514      2.511523
  H      -2.992920      0.939489      4.302080
  H      -2.203036      0.995897      2.725409
  H      -3.634409     -1.313671      4.106332
  H      -1.911464     -1.288003      3.756037
  H      -2.441951     -2.030229      0.073582
  H      -1.107066     -3.744763      1.019401
  H      -0.781860     -2.825048      2.485036
  H       1.124407     -1.886570      1.527606
  H       0.895557     -2.884146      0.089790
  H       0.721756     -0.136155     -0.087976
  H      -0.378616     -1.158277     -1.033117
  H      -0.906270     -0.015308      1.754974
  H      -1.889007      0.328313      0.310319
  H      -5.358934     -1.426696      2.100390
  H      -4.678956     -1.560836      0.459817
  H     -10.131752      0.735955      6.922261
  H      -8.414633      1.050326      6.591872
  H      -9.571465      2.390804      6.602809
  H     -10.708229      1.536249      4.581745
  H      -8.994944      1.739279      4.231602
  H      -9.985974     -0.370635      3.310468
  H     -10.344920     -0.934263      4.948745
  H      -7.542236     -0.303512      3.861370
  H      -7.902474     -0.862678      5.511852
  H      -9.609096     -2.431052      2.534517
  H      -8.043448     -1.753222      2.021798
  H      -8.721490     -4.289542      1.397063
  H      -7.050458     -3.887155      1.790725
  H      -7.948172     -5.921092      3.049272
  H      -9.073785     -4.856825      3.870472
  H      -8.478349     -4.286558      5.962011
  H      -5.591914     -4.702541      6.799258
  H      -6.711991     -3.445099      7.332361
  H      -7.418318     -4.865580      9.107590
  H      -6.233846     -6.053139      8.561717
  H      -9.187651     -5.861260      7.833509
  H      -8.225866     -7.325998      8.098929
  H      -8.757647     -6.703269      5.545075
  H      -7.051653     -6.996599      5.963996
  H      -6.561296     -2.539427      5.349773
  H      -6.127451     -2.665028      3.639978
  H      -3.354228     -1.803375     10.522045
  H      -3.626052     -1.489838     12.244058
  H      -2.022147     -2.004627     11.679141
  H      -4.578616     -3.736983     11.624030
  H      -3.281402     -3.882851     12.804947
  H      -1.664838     -4.428942     10.911844
  H      -2.937822     -5.622181     11.207912
  H      -3.075733     -3.432134      9.062647
  H      -4.263402     -4.731456      9.296604
  H      -3.574737     -7.043681      8.429840
  H      -2.331494     -6.963471      9.706499
  H      -0.523233     -7.242476      8.076700
  H      -1.698076     -8.546853      7.862856
  H      -2.732684     -7.475297      5.964461
  H      -0.984742     -7.572860      5.677375
  H       0.215940     -5.536610      5.236960
  H      -1.116292     -2.873491      5.888763
  H      -0.477460     -3.429040      4.330568
  H       1.836643     -3.395447      5.238756
  H       1.132830     -1.857470      5.783109
  H       0.562948     -2.805066      7.963942
  H       2.173047     -3.488541      7.685232
  H       1.253318     -5.661131      7.250840
  H      -0.133442     -5.025748      8.153637
  H      -3.728536     -5.183179      6.829154
  H      -2.611542     -3.816170      7.015711
  N      -4.031926     -3.010954      5.289161
  H      -4.204826     -2.362980      6.060848
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.072702958763
  N      -3.569682     -3.218903      2.352746
  C      -4.022023     -3.934018      1.136695
  C      -3.478609     -5.345171      1.111770
  N      -3.795889     -6.006266      2.390063
  C      -5.115601     -6.667462      2.399218
  C      -5.673844     -6.513655      3.801834
  N      -5.696046     -5.077694      4.120857
  Mo     -3.912339     -4.209076      4.046420
  N      -2.423744     -5.365413      4.663456
  C      -1.706392     -6.061339      3.577665
  C      -2.710108     -6.906918      2.821733
  H      -0.901926     -6.694574      3.968245
  H      -1.229681     -5.331777      2.902138
  H      -3.126870     -7.664357      3.498793
  H      -2.260756     -7.424880      1.957481
  H      -6.671573     -6.960853      3.865361
  H      -5.041085     -7.055997      4.525063
  H      -5.775286     -6.146374      1.691758
  H      -5.030178     -7.721936      2.086323
  H      -3.682859     -3.418749      0.229507
  H      -5.125428     -3.951113      1.093175
  H      -2.387241     -5.310526      1.007896
  H      -3.881138     -5.917730      0.258978
  C      -4.175258      3.953781     -1.318542
  C      -4.263096      2.503932     -0.846799
  C      -5.474399      2.244728      0.049416
  C      -5.601580      0.795375      0.513108
  N      -4.451180      0.314329      1.286779
  C      -4.359706      0.936383      2.604000
  C      -3.059623      0.527421      3.280326
  C      -2.926671     -0.999023      3.359277
  C      -3.233137     -1.756380      2.062732
  C      -2.029900     -1.752483      1.062492
  C      -0.891686     -2.740323      1.410000
  C       0.396729     -2.169216      0.763516
  C      -0.058134     -0.905481      0.008027
  C      -1.268484     -0.436829      0.817915
  C      -4.504810     -1.131792      1.431374
  C      -9.453202      1.339583      6.309911
  C      -9.718026      1.139295      4.816806
  C      -9.651286     -0.320475      4.352306
  C      -8.253200     -0.921305      4.470749
  N      -8.188974     -2.326507      4.075148
  C      -8.523569     -2.533173      2.658997
  C      -8.073933     -3.929162      2.210155
  C      -8.088207     -4.887028      3.395592
  C      -7.024901     -4.482938      4.463020
  C      -7.546411     -4.864820      5.873906
  C      -6.629736     -4.524942      7.065950
  C      -7.085641     -5.443615      8.231206
  C      -8.223695     -6.312662      7.654235
  C      -7.941923     -6.326243      6.149109
  C      -6.907931     -2.933539      4.387968
  C      -3.101995     -2.158691     11.549148
  C      -3.488558     -3.623296     11.761116
  C      -2.746179     -4.604540     10.845509
  C      -3.174610     -4.483485      9.384791
  N      -2.367901     -5.278409      8.457881
  C      -2.507254     -6.716240      8.653025
  C      -1.528343     -7.450148      7.749880
  C      -1.737117     -7.070501      6.284571
  C      -1.771070     -5.539068      6.014740
  C      -0.355252     -4.897896      5.948172
  C      -0.338426     -3.439833      5.452837
  C       1.047247     -2.937336      5.860190
  C       1.198458     -3.492672      7.281750
  C       0.509528     -4.878071      7.250221
  C      -2.677089     -4.907687      7.085058
  H      -3.299454      4.115645     -1.963006
  H      -4.093712      4.643072     -0.463990
  H      -5.069963      4.241708     -1.891740
  H      -3.347061      2.231731     -0.298980
  H      -4.311215      1.828616     -1.718688
  H      -5.442023      2.924224      0.917673
  H      -6.398509      2.504011     -0.493943
  H      -6.544215      0.666060      1.093936
  H      -5.685139      0.145809     -0.373890
  H      -5.230962      0.635356      3.236349
  H      -4.397836      2.028127      2.493742
  H      -3.041206      0.926721      4.306543
  H      -2.224335      0.992310      2.744954
  H      -3.673922     -1.326186      4.090963
  H      -1.945936     -1.295218      3.762844
  H      -2.433286     -2.032170      0.074011
  H      -1.109502     -3.750658      1.042861
  H      -0.788517     -2.816722      2.501264
  H       1.125723     -1.901927      1.542793
  H       0.890159     -2.895845      0.103616
  H       0.729490     -0.142872     -0.065207
  H      -0.368420     -1.160347     -1.018349
  H      -0.905099     -0.026411      1.771838
  H      -1.880517      0.327983      0.325101
  H      -5.372314     -1.432650      2.065713
  H      -4.673412     -1.559527      0.432981
  H     -10.145685      0.735164      6.916166
  H      -8.428607      1.055114      6.591141
  H      -9.589785      2.391661      6.597885
  H     -10.716418      1.535101      4.573079
  H      -9.002189      1.739438      4.228743
  H      -9.987004     -0.371350      3.304948
  H     -10.353588     -0.934517      4.941556
  H      -7.545103     -0.303508      3.868044
  H      -7.914720     -0.862915      5.516732
  H      -9.611366     -2.429491      2.535005
  H      -8.044014     -1.754520      2.024755
  H      -8.725567     -4.292460      1.403217
  H      -7.054201     -3.888492      1.794408
  H      -7.951539     -5.920344      3.057088
  H      -9.075645     -4.854490      3.877622
  H      -8.469683     -4.264526      5.974731
  H      -5.587796     -4.741734      6.795252
  H      -6.676787     -3.461270      7.337636
  H      -7.412970     -4.870739      9.109332
  H      -6.248517     -6.077505      8.562560
  H      -9.199663     -5.837425      7.841602
  H      -8.259877     -7.318043      8.096088
  H      -8.794590     -6.673123      5.548190
  H      -7.092078     -6.999659      5.956659
  H      -6.558596     -2.534717      5.347379
  H      -6.135505     -2.664893      3.635095
  H      -3.345722     -1.807456     10.535337
  H      -3.628269     -1.503148     12.257364
  H      -2.020935     -2.014458     11.699240
  H      -4.576393     -3.747671     11.621216
  H      -3.285112     -3.899100     12.807620
  H      -1.659171     -4.428146     10.913461
  H      -2.926074     -5.628602     11.205992
  H      -3.076207     -3.433566      9.066704
  H      -4.255933     -4.740262      9.297205
  H      -3.552821     -7.045912      8.430612
  H      -2.306488     -6.959592      9.704137
  H      -0.501344     -7.224215      8.069003
  H      -1.667789     -8.536600      7.857246
  H      -2.712772     -7.471519      5.959754
  H      -0.964253     -7.555362      5.671731
  H       0.207528     -5.488399      5.205736
  H      -1.107531     -2.846065      5.974490
  H      -0.535782     -3.359240      4.375469
  H       1.811959     -3.372183      5.194859
  H       1.144742     -1.843443      5.807281
  H       0.665542     -2.832024      7.985125
  H       2.243153     -3.547040      7.616986
  H       1.248187     -5.691423      7.217368
  H      -0.107896     -5.023998      8.142075
  H      -3.724654     -5.191989      6.832011
  H      -2.620590     -3.814374      7.015446
  N      -4.029319     -3.003797      5.280049
  H      -4.191524     -2.354738      6.052985
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.072778428523
  N      -3.564799     -3.212391      2.356296
  C      -4.021454     -3.928228      1.142268
  C      -3.480811     -5.340499      1.111908
  N      -3.791996     -6.003378      2.390902
  C      -5.112610     -6.661826      2.407422
  C      -5.661747     -6.507829      3.813164
  N      -5.683748     -5.071423      4.131071
  Mo     -3.899271     -4.205852      4.050193
  N      -2.412482     -5.368669      4.660952
  C      -1.699812     -6.063021      3.571920
  C      -2.706954     -6.906377      2.819267
  H      -0.894338     -6.696745      3.959822
  H      -1.224962     -5.333115      2.895303
  H      -3.123865     -7.662515      3.497624
  H      -2.261752     -7.425079      1.953416
  H      -6.657994     -6.957544      3.883190
  H      -5.023111     -7.046915      4.533542
  H      -5.774835     -6.139099      1.703743
  H      -5.031022     -7.716484      2.094068
  H      -3.682882     -3.412366      0.235120
  H      -5.124949     -3.941697      1.100926
  H      -2.389849     -5.309768      1.001173
  H      -3.890738     -5.910126      0.260705
  C      -4.222893      3.936873     -1.355391
  C      -4.284988      2.492064     -0.864989
  C      -5.507320      2.216655      0.011112
  C      -5.617542      0.767885      0.480353
  N      -4.465009      0.304475      1.259522
  C      -4.386977      0.938079      2.571646
  C      -3.089536      0.544624      3.260357
  C      -2.946710     -0.979111      3.353866
  C      -3.233731     -1.750331      2.060767
  C      -2.023302     -1.744753      1.069213
  C      -0.880262     -2.727168      1.418000
  C       0.403925     -2.150870      0.765396
  C      -0.058477     -0.890663      0.009375
  C      -1.267958     -0.425733      0.822475
  C      -4.503369     -1.140952      1.409897
  C      -9.401903      1.372685      6.318816
  C      -9.679035      1.164781      4.829039
  C      -9.620626     -0.297550      4.371891
  C      -8.225039     -0.904263      4.486509
  N      -8.169254     -2.310793      4.094723
  C      -8.517013     -2.518296      2.681828
  C      -8.067838     -3.911876      2.227571
  C      -8.076383     -4.873985      3.409160
  C      -7.009685     -4.473484      4.474985
  C      -7.532885     -4.856546      5.884681
  C      -6.621114     -4.514514      7.079957
  C      -7.078995     -5.435109      8.242869
  C      -8.209941     -6.309758      7.660382
  C      -7.922194     -6.320144      6.156362
  C      -6.888885     -2.923942      4.401043
  C      -3.178968     -2.198281     11.566122
  C      -3.544623     -3.670490     11.760969
  C      -2.781076     -4.633218     10.843297
  C      -3.192381     -4.501493      9.378777
  N      -2.376513     -5.291648      8.455228
  C      -2.515492     -6.730572      8.642278
  C      -1.526424     -7.457331      7.744969
  C      -1.726164     -7.075658      6.278950
  C      -1.760825     -5.544538      6.012704
  C      -0.342298     -4.905533      5.953744
  C      -0.318341     -3.449404      5.456756
  C       1.066829     -2.949102      5.867328
  C       1.215845     -3.506177      7.288680
  C       0.514297     -4.885980      7.260045
  C      -2.671837     -4.914170      7.080893
  H      -3.336094      4.112668     -1.980840
  H      -4.180085      4.639854     -0.509253
  H      -5.110514      4.193418     -1.953855
  H      -3.372964      2.248544     -0.297261
  H      -4.299677      1.803559     -1.727732
  H      -5.504846      2.902925      0.874384
  H      -6.426182      2.453382     -0.551349
  H      -6.561850      0.629642      1.058051
  H      -5.691406      0.114477     -0.404942
  H      -5.261557      0.638864      3.199946
  H      -4.430401      2.028450      2.451012
  H      -3.080350      0.954195      4.282521
  H      -2.253629      1.009303      2.725798
  H      -3.696988     -1.306106      4.082485
  H      -1.965493     -1.263618      3.762937
  H      -2.420217     -2.028389      0.078857
  H      -1.096276     -3.739379      1.056141
  H      -0.771806     -2.798351      2.509199
  H       1.133095     -1.875839      1.541570
  H       0.899568     -2.877002      0.106803
  H       0.725759     -0.125178     -0.068901
  H      -0.371770     -1.148639     -1.015316
  H      -0.903073     -0.013854      1.775600
  H      -1.885489      0.337394      0.333350
  H      -5.375150     -1.450717      2.033241
  H      -4.653224     -1.572269      0.409958
  H     -10.089263      0.771534      6.934032
  H      -8.375129      1.089367      6.592921
  H      -9.535651      2.426283      6.602273
  H     -10.678022      1.562265      4.590665
  H      -8.965811      1.759457      4.232346
  H      -9.961729     -0.352006      3.326511
  H     -10.322696     -0.905804      4.967371
  H      -7.516022     -0.292571      3.877549
  H      -7.881294     -0.843058      5.530641
  H      -9.606255     -2.417729      2.567934
  H      -8.046922     -1.737929      2.042854
  H      -8.722338     -4.273857      1.422392
  H      -7.050449     -3.866942      1.806951
  H      -7.941390     -5.905793      3.066040
  H      -9.062528     -4.843748      3.894191
  H      -8.459023     -4.260397      5.982489
  H      -5.576872     -4.726871      6.813454
  H      -6.673647     -3.451162      7.352084
  H      -7.413489     -4.863555      9.119130
  H      -6.241570     -6.065608      8.578932
  H      -9.189272     -5.840128      7.844242
  H      -8.242444     -7.315658      8.101226
  H      -8.771028     -6.670478      5.552163
  H      -7.067880     -6.988755      5.965893
  H      -6.532997     -2.528705      5.359338
  H      -6.118455     -2.657273      3.645222
  H      -3.426392     -1.838517     10.556380
  H      -3.715852     -1.558832     12.281062
  H      -2.100475     -2.039742     11.720136
  H      -4.629389     -3.809581     11.611631
  H      -3.345190     -3.953024     12.806421
  H      -1.696680     -4.447944     10.926466
  H      -2.955637     -5.662894     11.190642
  H      -3.089807     -3.449693      9.068412
  H      -4.272693     -4.756482      9.276943
  H      -3.557991     -7.060975      8.408084
  H      -2.324017     -6.978971      9.694004
  H      -0.503090     -7.225670      8.072142
  H      -1.660560     -8.544706      7.849285
  H      -2.697765     -7.479122      5.945922
  H      -0.947133     -7.556742      5.671004
  H       0.223601     -5.497345      5.214211
  H      -1.090118     -2.850763      5.967952
  H      -0.510287     -3.373618      4.379095
  H       1.831949     -3.383489      5.202440
  H       1.165687     -1.855302      5.816004
  H       0.691756     -2.840931      7.994015
  H       2.260927     -3.569170      7.621165
  H       1.245524     -5.706610      7.239793
  H      -0.112568     -5.020579      8.147262
  H      -3.719421     -5.191737      6.816968
  H      -2.608880     -3.821231      7.015795
  N      -4.010934     -3.002384      5.285206
  H      -4.169447     -2.354390      6.059707
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.072831206264
  N      -3.575551     -3.222407      2.349781
  C      -4.018663     -3.939216      1.131720
  C      -3.476783     -5.350903      1.106301
  N      -3.795908     -6.012825      2.384369
  C      -5.115994     -6.673071      2.393508
  C      -5.671634     -6.522493      3.797168
  N      -5.698592     -5.086563      4.117116
  Mo     -3.914711     -4.218612      4.041567
  N      -2.423902     -5.374896      4.658451
  C      -1.708825     -6.070389      3.572258
  C      -2.713217     -6.915434      2.819111
  H      -0.904162     -6.703313      3.963418
  H      -1.232612     -5.341274      2.895497
  H      -3.133072     -7.668997      3.498477
  H      -2.265523     -7.436903      1.956254
  H      -6.666712     -6.975430      3.861639
  H      -5.035336     -7.060914      4.520048
  H      -5.775455     -6.149532      1.687993
  H      -5.031481     -7.726999      2.078325
  H      -3.669976     -3.423153      0.228449
  H      -5.121452     -3.952725      1.077311
  H      -2.384917     -5.319426      1.002154
  H      -3.881081     -5.921952      0.253442
  C      -4.177632      3.973375     -1.290415
  C      -4.240004      2.522879     -0.817112
  C      -5.484807      2.227211      0.019671
  C      -5.596175      0.772629      0.471356
  N      -4.450827      0.301732      1.255570
  C      -4.375279      0.934038      2.567893
  C      -3.085769      0.529103      3.264733
  C      -2.954391     -0.995406      3.356242
  C      -3.237438     -1.762504      2.058986
  C      -2.023145     -1.760569      1.074009
  C      -0.884403     -2.745963      1.429260
  C       0.407200     -2.167351      0.793841
  C      -0.045945     -0.907813      0.031496
  C      -1.266515     -0.441639      0.826993
  C      -4.499869     -1.143399      1.402747
  C      -9.396323      1.344597      6.352329
  C      -9.680913      1.149486      4.862290
  C      -9.628466     -0.309267      4.393220
  C      -8.233331     -0.919510      4.493960
  N      -8.183332     -2.325297      4.098123
  C      -8.540406     -2.528434      2.686932
  C      -8.094922     -3.920562      2.224836
  C      -8.096565     -4.887215      3.402625
  C      -7.024419     -4.491008      4.465024
  C      -7.544596     -4.874888      5.875762
  C      -6.634332     -4.525156      7.069775
  C      -7.086334     -5.446099      8.234594
  C      -8.210693     -6.330188      7.653791
  C      -7.923506     -6.340909      6.149657
  C      -6.902236     -2.941378      4.395491
  C      -3.181836     -2.142002     11.526600
  C      -3.534414     -3.614021     11.745381
  C      -2.771109     -4.584038     10.835040
  C      -3.192721     -4.472840      9.371783
  N      -2.376930     -5.267823      8.452016
  C      -2.509476     -6.705976      8.652187
  C      -1.521155     -7.436965      7.757641
  C      -1.725364     -7.068141      6.288764
  C      -1.768106     -5.539554      6.009640
  C      -0.351662     -4.896583      5.940612
  C      -0.333790     -3.442548      5.439397
  C       1.058450     -2.943921      5.826778
  C       1.231767     -3.498320      7.246933
  C       0.512278     -4.869840      7.240888
  C      -2.679052     -4.904076      7.075332
  H      -3.275023      4.164056     -1.888328
  H      -4.165553      4.667708     -0.436180
  H      -5.050307      4.228183     -1.911190
  H      -3.342316      2.280909     -0.226353
  H      -4.222866      1.843846     -1.687357
  H      -5.516028      2.905637      0.888665
  H      -6.388805      2.459500     -0.568273
  H      -6.546082      0.626943      1.038092
  H      -5.661387      0.129439     -0.422031
  H      -5.257013      0.644101      3.190612
  H      -4.407490      2.024844      2.446887
  H      -3.080833      0.937735      4.287209
  H      -2.241874      0.987765      2.736933
  H      -3.710289     -1.320464      4.080121
  H      -1.975767     -1.286949      3.766842
  H      -2.416613     -2.046174      0.082715
  H      -1.098253     -3.755917      1.059278
  H      -0.786812     -2.823702      2.521509
  H       1.125048     -1.890133      1.579872
  H       0.913063     -2.893184      0.142765
  H       0.738986     -0.142184     -0.037049
  H      -0.345253     -1.166468     -0.997269
  H      -0.914184     -0.021515      1.781445
  H      -1.879841      0.317053      0.325650
  H      -5.377035     -1.449031      2.021002
  H      -4.648125     -1.570460      0.400649
  H     -10.082531      0.740468      6.965870
  H      -8.369138      1.056029      6.619331
  H      -9.525540      2.396296      6.644740
  H     -10.679931      1.551494      4.631788
  H      -8.968844      1.747096      4.267153
  H      -9.976723     -0.354843      3.349862
  H     -10.327676     -0.920901      4.988651
  H      -7.528321     -0.308183      3.880117
  H      -7.879963     -0.861121      5.535071
  H      -9.630322     -2.426867      2.580465
  H      -8.074442     -1.746047      2.047266
  H      -8.754903     -4.279379      1.422704
  H      -7.080638     -3.874019      1.797355
  H      -7.964727     -5.917820      3.054972
  H      -9.080244     -4.858231      3.892774
  H      -8.474872     -4.285177      5.972598
  H      -5.588721     -4.731065      6.803202
  H      -6.693362     -3.461515      7.339657
  H      -7.425376     -4.874712      9.109243
  H      -6.245208     -6.070100      8.572812
  H      -9.193456     -5.867553      7.837093
  H      -8.235626     -7.335547      8.096337
  H      -8.770649     -6.697753      5.546962
  H      -7.064978     -7.004057      5.959311
  H      -6.541112     -2.550626      5.353745
  H      -6.134927     -2.672561      3.636657
  H      -3.440506     -1.798651     10.514029
  H      -3.717767     -1.496559     12.236872
  H      -2.103410     -1.972959     11.669393
  H      -4.619277     -3.763262     11.606960
  H      -3.324265     -3.879971     12.793067
  H      -1.687239     -4.391774     10.908559
  H      -2.937607     -5.610297     11.196327
  H      -3.100665     -3.423939      9.048301
  H      -4.271560     -4.737543      9.280012
  H      -3.551433     -7.042025      8.425046
  H      -2.312806     -6.944516      9.705217
  H      -0.497798     -7.199647      8.080123
  H      -1.651887     -8.523867      7.871304
  H      -2.695004     -7.479712      5.960306
  H      -0.944329     -7.550137      5.684065
  H       0.212480     -5.488240      5.199231
  H      -1.097851     -2.840748      5.958298
  H      -0.541516     -3.369607      4.364383
  H       1.811390     -3.380215      5.149462
  H       1.158694     -1.850605      5.772242
  H       0.733599     -2.824232      7.962031
  H       2.283521     -3.572880      7.555111
  H       1.232529     -5.700334      7.230963
  H      -0.113441     -4.983352      8.131993
  H      -3.726070     -5.189758      6.817359
  H      -2.621895     -3.811527      7.000019
  N      -4.031183     -3.011792      5.276076
  H      -4.184346     -2.361599      6.049825
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.072884449545
  N      -3.580789     -3.223437      2.356316
  C      -4.021847     -3.943300      1.139504
  C      -3.476092     -5.353516      1.114588
  N      -3.794219     -6.014863      2.393031
  C      -5.115732     -6.673033      2.405927
  C      -5.668573     -6.520222      3.811302
  N      -5.690394     -5.084309      4.131120
  Mo     -3.906076     -4.218718      4.051160
  N      -2.418577     -5.381582      4.665379
  C      -1.705083     -6.077009      3.577817
  C      -2.712517     -6.919322      2.825510
  H      -0.901561     -6.712414      3.967355
  H      -1.227768     -5.348401      2.901392
  H      -3.132690     -7.672219      3.505281
  H      -2.266881     -7.441671      1.962004
  H      -6.665399     -6.969233      3.878068
  H      -5.033022     -7.060617      4.533183
  H      -5.776281     -6.148907      1.701825
  H      -5.033938     -7.727362      2.091020
  H      -3.675357     -3.426649      0.235669
  H      -5.124570     -3.960461      1.085879
  H      -2.384230     -5.319037      1.010179
  H      -3.878856     -5.926158      0.262026
  C      -4.212333      3.996328     -1.248619
  C      -4.252994      2.541965     -0.784683
  C      -5.522512      2.206713     -0.002071
  C      -5.614071      0.746453      0.437373
  N      -4.473676      0.288897      1.236319
  C      -4.410023      0.935354      2.541884
  C      -3.127297      0.537162      3.255949
  C      -2.995515     -0.986566      3.360441
  C      -3.256668     -1.761719      2.063135
  C      -2.037762     -1.753498      1.085152
  C      -0.895873     -2.731532      1.448196
  C       0.394016     -2.151090      0.811375
  C      -0.062247     -0.894654      0.045514
  C      -1.286776     -0.431569      0.836268
  C      -4.520583     -1.154833      1.398705
  C      -9.372780      1.369929      6.300339
  C      -9.657191      1.165501      4.811555
  C      -9.608575     -0.296539      4.352472
  C      -8.215408     -0.910325      4.459547
  N      -8.167984     -2.319238      4.074210
  C      -8.518028     -2.532711      2.663041
  C      -8.074269     -3.930235      2.215097
  C      -8.082738     -4.886715      3.401554
  C      -7.016184     -4.482586      4.466485
  C      -7.542202     -4.853029      5.878846
  C      -6.638322     -4.488049      7.072793
  C      -7.097256     -5.393325      8.247187
  C      -8.214419     -6.289340      7.669935
  C      -7.918154     -6.317004      6.167757
  C      -6.889519     -2.934193      4.382700
  C      -3.177432     -2.174775     11.539386
  C      -3.522368     -3.648478     11.759047
  C      -2.759276     -4.615123     10.844659
  C      -3.183914     -4.500304      9.382614
  N      -2.367999     -5.290738      8.458824
  C      -2.502171     -6.729904      8.652152
  C      -1.514372     -7.458275      7.754544
  C      -1.710757     -7.078786      6.287084
  C      -1.760151     -5.548321      6.015541
  C      -0.347881     -4.898345      5.946499
  C      -0.335600     -3.437616      5.467720
  C       1.072250     -2.959346      5.822671
  C       1.281135     -3.533888      7.230941
  C       0.525711     -4.887252      7.239434
  C      -2.673853     -4.922384      7.084591
  H      -3.292755      4.215081     -1.809938
  H      -4.252449      4.686127     -0.391594
  H      -5.066968      4.230618     -1.901702
  H      -3.373973      2.321666     -0.158511
  H      -4.179971      1.868994     -1.656761
  H      -5.609778      2.879034      0.868050
  H      -6.407107      2.417337     -0.626494
  H      -6.570130      0.580428      0.987289
  H      -5.653800      0.108768     -0.461214
  H      -5.298253      0.653667      3.159526
  H      -4.440190      2.024897      2.408011
  H      -3.135490      0.953913      4.275013
  H      -2.277320      0.993095      2.735448
  H      -3.765266     -1.307370      4.071731
  H      -2.023545     -1.275581      3.789692
  H      -2.425174     -2.045407      0.093282
  H      -1.104852     -3.745020      1.084181
  H      -0.799497     -2.801642      2.541248
  H       1.111431     -1.870353      1.596768
  H       0.901293     -2.877421      0.161967
  H       0.719765     -0.126032     -0.021929
  H      -0.357378     -1.156090     -0.983832
  H      -0.938437     -0.006549      1.789741
  H      -1.901999      0.322509      0.330664
  H      -5.398532     -1.455775      2.019785
  H      -4.668059     -1.592062      0.400937
  H     -10.061424      0.772581      6.917688
  H      -8.346818      1.079402      6.569832
  H      -9.498256      2.424094      6.585337
  H     -10.654967      1.568642      4.577801
  H      -8.943139      1.757001      4.212784
  H      -9.955621     -0.348017      3.309048
  H     -10.310497     -0.901909      4.951099
  H      -7.508117     -0.305736      3.842395
  H      -7.862890     -0.845217      5.500530
  H      -9.607045     -2.428494      2.550043
  H      -8.045935     -1.756930      2.019627
  H      -8.732436     -4.294631      1.413982
  H      -7.058420     -3.890329      1.790502
  H      -7.949851     -5.920813      3.063473
  H      -9.068830     -4.852664      3.886254
  H      -8.474402     -4.264920      5.965154
  H      -5.591870     -4.698909      6.814169
  H      -6.696935     -3.420806      7.328189
  H      -7.445732     -4.810192      9.110303
  H      -6.256602     -6.009472      8.601764
  H      -9.200210     -5.828872      7.841770
  H      -8.237780     -7.289424      8.124303
  H      -8.760351     -6.683658      5.564040
  H      -7.056650     -6.979521      5.990334
  H      -6.533294     -2.535178      5.339441
  H      -6.117514     -2.672819      3.625143
  H      -3.440834     -1.832780     10.527601
  H      -3.714357     -1.531910     12.251168
  H      -2.099431     -2.000564     11.678883
  H      -4.607197     -3.802198     11.625574
  H      -3.306286     -3.913854     12.805640
  H      -1.675523     -4.421571     10.916610
  H      -2.923742     -5.642520     11.203292
  H      -3.095246     -3.450086      9.062397
  H      -4.262292     -4.767743      9.292351
  H      -3.545099     -7.062472      8.423517
  H      -2.305784     -6.973872      9.703879
  H      -0.491401     -7.228594      8.082554
  H      -1.650438     -8.545440      7.859539
  H      -2.675980     -7.493241      5.949619
  H      -0.923102     -7.553495      5.685091
  H       0.214581     -5.475245      5.192242
  H      -1.079900     -2.838023      6.017530
  H      -0.572899     -3.345376      4.399797
  H       1.799996     -3.394564      5.117686
  H       1.184142     -1.866908      5.779825
  H       0.828121     -2.855125      7.970455
  H       2.341301     -3.638312      7.498778
  H       1.222180     -5.737581      7.233381
  H      -0.099028     -4.976387      8.134061
  H      -3.719115     -5.213075      6.826843
  H      -2.622573     -3.829171      7.015219
  N      -4.010227     -3.011267      5.284805
  H      -4.147947     -2.360739      6.061152
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.072919421918
  N      -3.582345     -3.225166      2.353013
  C      -4.030231     -3.945233      1.138951
  C      -3.485430     -5.355609      1.113411
  N      -3.798448     -6.015981      2.393179
  C      -5.119845     -6.674084      2.410415
  C      -5.669359     -6.518876      3.816509
  N      -5.690435     -5.082586      4.134288
  Mo     -3.906276     -4.217768      4.049904
  N      -2.418389     -5.380627      4.662371
  C      -1.705856     -6.076137      3.574243
  C      -2.713874     -6.918919      2.822401
  H      -0.901995     -6.711318      3.963398
  H      -1.228706     -5.347728      2.897523
  H      -3.131296     -7.673741      3.501789
  H      -2.269133     -7.439264      1.957166
  H      -6.666058     -6.967913      3.886498
  H      -5.031979     -7.057948      4.537776
  H      -5.782105     -6.151078      1.706970
  H      -5.038719     -7.728901      2.097092
  H      -3.687867     -3.430045      0.232716
  H      -5.133345     -3.961756      1.091375
  H      -2.394157     -5.321858      1.004913
  H      -3.891569     -5.928675      0.262707
  C      -4.206083      4.008119     -1.245642
  C      -4.237910      2.555915     -0.774371
  C      -5.511185      2.213689     -0.001115
  C      -5.602065      0.751174      0.431217
  N      -4.462822      0.290350      1.229852
  C      -4.395663      0.937548      2.535064
  C      -3.114013      0.535174      3.248388
  C      -2.985185     -0.988808      3.352491
  C      -3.251679     -1.764916      2.056724
  C      -2.032138     -1.761873      1.078191
  C      -0.890096     -2.739125      1.444129
  C       0.398619     -2.163450      0.800459
  C      -0.060102     -0.912563      0.027469
  C      -1.278643     -0.442819      0.823528
  C      -4.513431     -1.153475      1.391708
  C      -9.379935      1.372823      6.304330
  C      -9.667515      1.162271      4.816953
  C      -9.615552     -0.301229      4.362689
  C      -8.220058     -0.909996      4.467147
  N      -8.169465     -2.319129      4.082873
  C      -8.521256     -2.534084      2.672259
  C      -8.077123     -3.931525      2.224541
  C      -8.083473     -4.886652      3.411893
  C      -7.014996     -4.480973      4.474169
  C      -7.538381     -4.853053      5.887217
  C      -6.631107     -4.494239      7.080638
  C      -7.090659     -5.401598      8.253149
  C      -8.211514     -6.292636      7.675531
  C      -7.918358     -6.316672      6.172639
  C      -6.890094     -2.932429      4.391400
  C      -3.210051     -2.180887     11.541470
  C      -3.538002     -3.659159     11.756617
  C      -2.764105     -4.615547     10.840463
  C      -3.188934     -4.503678      9.378221
  N      -2.367790     -5.289415      8.454996
  C      -2.493059     -6.729143      8.649897
  C      -1.501769     -7.452503      7.752412
  C      -1.702822     -7.076407      6.284743
  C      -1.759160     -5.546422      6.011922
  C      -0.350126     -4.890870      5.942922
  C      -0.344560     -3.429601      5.465005
  C       1.058469     -2.941572      5.826084
  C       1.271226     -3.521076      7.231957
  C       0.522149     -4.878329      7.236181
  C      -2.675756     -4.924138      7.080444
  H      -3.282797      4.232698     -1.798548
  H      -4.261810      4.702138     -0.392817
  H      -5.056040      4.230788     -1.908863
  H      -3.362335      2.346863     -0.139391
  H      -4.150655      1.878513     -1.641668
  H      -5.605578      2.882024      0.871253
  H      -6.392804      2.424782     -0.629587
  H      -6.559125      0.582575      0.978756
  H      -5.639888      0.117526     -0.470435
  H      -5.284586      0.660376      3.153670
  H      -4.421379      2.027123      2.400126
  H      -3.120318      0.951575      4.267767
  H      -2.263285      0.989227      2.727904
  H      -3.753033     -1.308011      4.066239
  H      -2.012434     -1.279364      3.779089
  H      -2.419630     -2.056872      0.087291
  H      -1.101212     -3.753933      1.085412
  H      -0.790509     -2.804539      2.536968
  H       1.117479     -1.876786      1.582414
  H       0.904790     -2.894184      0.155086
  H       0.722627     -0.145573     -0.050651
  H      -0.362374     -1.181375     -0.997963
  H      -0.923692     -0.016921      1.774089
  H      -1.894218      0.312138      0.319777
  H      -5.392592     -1.452340      2.011488
  H      -4.661464     -1.589793      0.393647
  H     -10.065506      0.775925      6.925618
  H      -8.352528      1.085859      6.572332
  H      -9.507373      2.427719      6.585898
  H     -10.667121      1.561565      4.584276
  H      -8.956847      1.753973      4.214267
  H      -9.966057     -0.357606      3.320550
  H     -10.313391     -0.906841      4.965896
  H      -7.516493     -0.303666      3.847581
  H      -7.865330     -0.842830      5.507220
  H      -9.610599     -2.430722      2.560710
  H      -8.050626     -1.758442      2.027705
  H      -8.736433     -4.296910      1.424751
  H      -7.061889     -3.891423      1.798190
  H      -7.950696     -5.921030      3.074710
  H      -9.068872     -4.852486      3.898176
  H      -8.468342     -4.261954      5.977250
  H      -5.585550     -4.707038      6.819828
  H      -6.686483     -3.427662      7.339448
  H      -7.435557     -4.819955      9.118719
  H      -6.251444     -6.021328      8.604500
  H      -9.195700     -5.829917      7.850672
  H      -8.236830     -7.293988      8.127099
  H      -8.762951     -6.679011      5.569535
  H      -7.059071     -6.981196      5.991327
  H      -6.534806     -2.534029      5.348691
  H      -6.117457     -2.669561      3.635306
  H      -3.479847     -1.837932     10.531626
  H      -3.752548     -1.546745     12.256904
  H      -2.133715     -1.994904     11.679160
  H      -4.621048     -3.824646     11.622475
  H      -3.319446     -3.924950     12.802640
  H      -1.682488     -4.410488     10.913219
  H      -2.917290     -5.645230     11.197520
  H      -3.106825     -3.453076      9.057728
  H      -4.265657     -4.777770      9.287462
  H      -3.533964     -7.068346      8.422257
  H      -2.294440     -6.970842      9.701770
  H      -0.479709     -7.215331      8.078550
  H      -1.630405     -8.540376      7.859291
  H      -2.666678     -7.496116      5.949598
  H      -0.913925     -7.548216      5.682124
  H       0.214248     -5.465052      5.187872
  H      -1.096108     -2.835136      6.010872
  H      -0.577054     -3.338783      4.395827
  H       1.791117     -3.366797      5.120034
  H       1.161227     -1.847831      5.788864
  H       0.816825     -2.847300      7.975121
  H       2.332354     -3.621844      7.497433
  H       1.222887     -5.725141      7.229529
  H      -0.103780     -4.973334      8.129561
  H      -3.719588     -5.220313      6.822590
  H      -2.629863     -3.830838      7.009717
  N      -4.007011     -3.008152      5.281000
  H      -4.139433     -2.354959      6.056039
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.072922721093
  N      -3.585040     -3.217709      2.351007
  C      -4.027125     -3.939540      1.135790
  C      -3.480284     -5.348997      1.113684
  N      -3.794279     -6.009051      2.393105
  C      -5.115446     -6.667396      2.409439
  C      -5.665818     -6.512538      3.815271
  N      -5.687836     -5.076320      4.133264
  Mo     -3.904627     -4.210504      4.048659
  N      -2.415590     -5.372220      4.661199
  C      -1.701718     -6.067631      3.573844
  C      -2.709071     -6.911337      2.821876
  H      -0.897576     -6.702112      3.963307
  H      -1.224470     -5.339232      2.897231
  H      -3.125609     -7.666683      3.501308
  H      -2.264145     -7.431375      1.956567
  H      -6.662109     -6.962331      3.885481
  H      -5.027793     -7.051316      4.536310
  H      -5.777451     -6.144373      1.705743
  H      -5.033835     -7.722022      2.095829
  H      -3.681429     -3.425422      0.230156
  H      -5.130095     -3.957441      1.084149
  H      -2.388907     -5.313478      1.007277
  H      -3.883101     -5.923394      0.262199
  C      -4.199850      3.985881     -1.312167
  C      -4.232165      2.539049     -0.824764
  C      -5.503282      2.207579     -0.043452
  C      -5.597969      0.748561      0.399680
  N      -4.463169      0.292634      1.207502
  C      -4.401479      0.949203      2.508461
  C      -3.124962      0.548586      3.232082
  C      -3.003602     -0.975220      3.347495
  C      -3.256531     -1.756734      2.052988
  C      -2.029862     -1.754199      1.082640
  C      -0.890554     -2.730364      1.457147
  C       0.398338     -2.164829      0.804530
  C      -0.056067     -0.910220      0.034325
  C      -1.272333     -0.437171      0.832016
  C      -4.515198     -1.150016      1.378416
  C      -9.380654      1.367636      6.342488
  C      -9.671747      1.161842      4.855136
  C      -9.616786     -0.299901      4.395413
  C      -8.218732     -0.904281      4.491336
  N      -8.166253     -2.311692      4.100805
  C      -8.522323     -2.520597      2.690429
  C      -8.078909     -3.915861      2.235515
  C      -8.083193     -4.875950      3.418764
  C      -7.011358     -4.475187      4.479616
  C      -7.532514     -4.853447      5.891743
  C      -6.622327     -4.504720      7.085823
  C      -7.087820     -5.413386      8.255039
  C      -8.209409     -6.300363      7.672569
  C      -7.916038     -6.317491      6.169624
  C      -6.886045     -2.926133      4.403243
  C      -3.234995     -2.203212     11.551783
  C      -3.554364     -3.684239     11.760862
  C      -2.774084     -4.632050     10.841428
  C      -3.197143     -4.515313      9.379084
  N      -2.372929     -5.295703      8.454294
  C      -2.496082     -6.736358      8.642934
  C      -1.500823     -7.453464      7.745228
  C      -1.698970     -7.072094      6.278600
  C      -1.758195     -5.541186      6.011325
  C      -0.349997     -4.883415      5.947622
  C      -0.343766     -3.417134      5.484903
  C       1.064249     -2.939432      5.840485
  C       1.284952     -3.532769      7.239559
  C       0.522989     -4.883305      7.240036
  C      -2.678056     -4.924944      7.080522
  H      -3.277708      4.203380     -1.869719
  H      -4.252853      4.689355     -0.466927
  H      -5.051196      4.202119     -1.975685
  H      -3.354454      2.336097     -0.190570
  H      -4.148956      1.851637     -1.684439
  H      -5.590452      2.882166      0.824698
  H      -6.387140      2.418189     -0.668823
  H      -6.557806      0.585679      0.944336
  H      -5.631615      0.107520     -0.496903
  H      -5.294061      0.678058      3.124418
  H      -4.423889      2.037762      2.365435
  H      -3.135930      0.971583      4.248712
  H      -2.269832      0.996122      2.713499
  H      -3.784952     -1.285941      4.050655
  H      -2.039938     -1.268248      3.792711
  H      -2.410748     -2.050279      0.089410
  H      -1.104770     -3.748946      1.111602
  H      -0.789260     -2.783147      2.550293
  H       1.125650     -1.885590      1.581179
  H       0.893554     -2.899157      0.154715
  H       0.730056     -0.146572     -0.042718
  H      -0.360267     -1.175182     -0.991467
  H      -0.915620     -0.016160      1.784149
  H      -1.885117      0.321219      0.330005
  H      -5.396965     -1.444833      1.995989
  H      -4.658744     -1.592937      0.382737
  H     -10.064000      0.767847      6.963430
  H      -8.352268      1.080859      6.606911
  H      -9.508587      2.421376      6.628120
  H     -10.673110      1.559177      4.626713
  H      -8.964541      1.757837      4.252602
  H      -9.971837     -0.354026      3.354663
  H     -10.309738     -0.909918      4.999778
  H      -7.520039     -0.292654      3.871418
  H      -7.860126     -0.840761      5.530251
  H      -9.612088     -2.417363      2.582955
  H      -8.053919     -1.741958      2.047984
  H      -8.739547     -4.277284      1.435020
  H      -7.064254     -3.874375      1.808028
  H      -7.951573     -5.908762      3.076825
  H      -9.067418     -4.843483      3.907542
  H      -8.460277     -4.259717      5.987458
  H      -5.578272     -4.723868      6.823924
  H      -6.670346     -3.438858      7.348795
  H      -7.433829     -4.832481      9.120657
  H      -6.251390     -6.035537      8.608247
  H      -9.193215     -5.837654      7.849679
  H      -8.235841     -7.303851      8.119295
  H      -8.761249     -6.675116      5.564543
  H      -7.057892     -6.982654      5.984901
  H      -6.528346     -2.531858      5.361404
  H      -6.114737     -2.660179      3.647164
  H      -3.507551     -1.857518     10.543570
  H      -3.780713     -1.575326     12.270261
  H      -2.159674     -2.011535     11.689684
  H      -4.636312     -3.855638     11.625276
  H      -3.334748     -3.953118     12.805876
  H      -1.693700     -4.421633     10.917182
  H      -2.922453     -5.664113     11.193503
  H      -3.116813     -3.463350      9.062859
  H      -4.273126     -4.791259      9.285544
  H      -3.535484     -7.076795      8.410879
  H      -2.299940     -6.982111      9.694353
  H      -0.480178     -7.215091      8.075055
  H      -1.626896     -8.542066      7.847388
  H      -2.660859     -7.493075      5.939291
  H      -0.907292     -7.539807      5.676494
  H       0.214088     -5.449548      5.186235
  H      -1.088953     -2.826359      6.043429
  H      -0.583086     -3.314160      4.418386
  H       1.789294     -3.361962      5.124978
  H       1.172805     -1.845932      5.812291
  H       0.844984     -2.860748      7.993009
  H       2.347793     -3.646011      7.492699
  H       1.215246     -5.736971      7.231447
  H      -0.104156     -4.974872      8.132983
  H      -3.721052     -5.220913      6.818429
  H      -2.632738     -3.831551      7.014967
  N      -4.004632     -3.001442      5.280532
  H      -4.135612     -2.350387      6.057551
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.072941151958
  N      -3.585493     -3.221824      2.350473
  C      -4.031109     -3.942913      1.136106
  C      -3.484770     -5.352619      1.112498
  N      -3.796598     -6.012787      2.392459
  C      -5.117936     -6.670816      2.411001
  C      -5.666449     -6.515217      3.817470
  N      -5.687910     -5.078820      4.134808
  Mo     -3.904714     -4.214114      4.048355
  N      -2.415306     -5.376183      4.659121
  C      -1.702726     -6.071477      3.570866
  C      -2.710987     -6.915177      2.820115
  H      -0.898207     -6.706055      3.959289
  H      -1.226333     -5.342933      2.893720
  H      -3.126892     -7.670405      3.500150
  H      -2.267105     -7.435407      1.954425
  H      -6.662624     -6.964957      3.889186
  H      -5.027402     -7.053662      4.537903
  H      -5.780691     -6.147875      1.707966
  H      -5.037034     -7.725581      2.097753
  H      -3.687527     -3.428719      0.229740
  H      -5.134203     -3.960323      1.087188
  H      -2.393593     -5.317274      1.003910
  H      -3.889423     -5.926709      0.261641
  C      -4.206168      3.990103     -1.298815
  C      -4.232080      2.544479     -0.807545
  C      -5.505939      2.207185     -0.033269
  C      -5.598726      0.746590      0.404697
  N      -4.464095      0.289472      1.211842
  C      -4.401410      0.944328      2.513547
  C      -3.124631      0.542590      3.235956
  C      -3.000200     -0.981079      3.347895
  C      -3.256647     -1.761239      2.053038
  C      -2.031193     -1.759062      1.081601
  C      -0.890717     -2.734343      1.456547
  C       0.399091     -2.164437      0.809959
  C      -0.056631     -0.913737      0.034339
  C      -1.276400     -0.441026      0.827152
  C      -4.515742     -1.153397      1.379978
  C      -9.369649      1.372681      6.333744
  C      -9.663855      1.164854      4.847283
  C      -9.611107     -0.297693      4.389854
  C      -8.213364     -0.903160      4.484179
  N      -8.162838     -2.311387      4.096346
  C      -8.521382     -2.522758      2.687023
  C      -8.078484     -3.918762      2.233859
  C      -8.082809     -4.877335      3.418399
  C      -7.010801     -4.475425      4.478642
  C      -7.532218     -4.848387      5.892139
  C      -6.623896     -4.491335      7.085210
  C      -7.087568     -5.395830      8.258359
  C      -8.206660     -6.288411      7.679522
  C      -7.912257     -6.312038      6.176864
  C      -6.883055     -2.926744      4.398000
  C      -3.249392     -2.206108     11.543047
  C      -3.556233     -3.688987     11.757677
  C      -2.771985     -4.633629     10.838472
  C      -3.198054     -4.521827      9.376644
  N      -2.371444     -5.299666      8.451708
  C      -2.489641     -6.740662      8.640919
  C      -1.492015     -7.454657      7.743161
  C      -1.690753     -7.074060      6.276231
  C      -1.756567     -5.543456      6.008708
  C      -0.351287     -4.879243      5.945225
  C      -0.352536     -3.410971      5.488284
  C       1.053164     -2.927041      5.844502
  C       1.281663     -3.527549      7.239444
  C       0.522350     -4.879754      7.236727
  C      -2.679093     -4.931378      7.077954
  H      -3.281057      4.212809     -1.849357
  H      -4.271414      4.695564     -0.456070
  H      -5.053600      4.198171     -1.969915
  H      -3.356835      2.349061     -0.167480
  H      -4.138789      1.854871     -1.664423
  H      -5.599285      2.879001      0.836332
  H      -6.387593      2.416755     -0.662140
  H      -6.559157      0.580966      0.947715
  H      -5.630619      0.108498     -0.494104
  H      -5.294075      0.673599      3.129562
  H      -4.422930      2.033044      2.371683
  H      -3.135455      0.963395      4.253540
  H      -2.270010      0.992184      2.718201
  H      -3.776666     -1.295768      4.054955
  H      -2.033299     -1.271792      3.786974
  H      -2.412956     -2.057337      0.089347
  H      -1.102078     -3.751983      1.106446
  H      -0.792280     -2.791728      2.549723
  H       1.120096     -1.879447      1.590443
  H       0.901924     -2.898159      0.165310
  H       0.727727     -0.148301     -0.043423
  H      -0.357355     -1.182996     -0.991358
  H      -0.922868     -0.014682      1.778124
  H      -1.890352      0.313528      0.320727
  H      -5.397578     -1.449644      1.996773
  H      -4.659161     -1.594264      0.383323
  H     -10.052691      0.774885      6.956961
  H      -8.341169      1.084799      6.596653
  H      -9.495507      2.427074      6.617902
  H     -10.665287      1.562797      4.620166
  H      -8.957258      1.759220      4.242402
  H      -9.968104     -0.353201      3.349864
  H     -10.303511     -0.906088      4.996476
  H      -7.515300     -0.293411      3.861695
  H      -7.852763     -0.837946      5.522308
  H      -9.611336     -2.419935      2.581345
  H      -8.054372     -1.745085      2.042389
  H      -8.739477     -4.281052      1.434035
  H      -7.064004     -3.878094      1.805904
  H      -7.951450     -5.910639      3.077969
  H      -9.067042     -4.844006      3.907107
  H      -8.461488     -4.256402      5.984151
  H      -5.578909     -4.708239      6.825262
  H      -6.675526     -3.424392      7.343109
  H      -7.435292     -4.811821      9.121214
  H      -6.249567     -6.014275      8.614806
  H      -9.191768     -5.827348      7.853748
  H      -8.230847     -7.289785      8.131110
  H      -8.756043     -6.674794      5.572861
  H      -7.052224     -6.975823      5.996011
  H      -6.523022     -2.530742      5.354635
  H      -6.112396     -2.663789      3.640108
  H      -3.529262     -1.865284     10.535153
  H      -3.796970     -1.580652     12.262256
  H      -2.175044     -2.005375     11.675723
  H      -4.637324     -3.869129     11.626486
  H      -3.330738     -3.953017     12.802690
  H      -1.692676     -4.416989     10.912074
  H      -2.913947     -5.665907     11.192597
  H      -3.123754     -3.469991      9.058436
  H      -4.272671     -4.803508      9.285322
  H      -3.528113     -7.084451      8.409119
  H      -2.292425     -6.985402      9.692370
  H      -0.472203     -7.213122      8.073236
  H      -1.614646     -8.543655      7.845294
  H      -2.650382     -7.499569      5.936220
  H      -0.896389     -7.538249      5.674929
  H       0.214244     -5.439991      5.180841
  H      -1.101002     -2.826388      6.048788
  H      -0.592515     -3.305071      4.422253
  H       1.779256     -3.340149      5.124570
  H       1.154862     -1.832689      5.822986
  H       0.845258     -2.860465      7.999280
  H       2.346173     -3.640348      7.485676
  H       1.216807     -5.731666      7.226667
  H      -0.104780     -4.974873      8.129380
  H      -3.720522     -5.233318      6.816163
  H      -2.639851     -3.837890      7.011543
  N      -4.001713     -3.003258      5.278805
  H      -4.125939     -2.349197      6.054404
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.072960992880
  N      -3.592682     -3.221089      2.351925
  C      -4.037323     -3.941985      1.137056
  C      -3.490517     -5.351535      1.112416
  N      -3.800376     -6.012484      2.392381
  C      -5.122100     -6.670022      2.412860
  C      -5.668772     -6.514815      3.820259
  N      -5.688975     -5.078721      4.138708
  Mo     -3.905945     -4.215201      4.049833
  N      -2.416065     -5.378937      4.657164
  C      -1.704754     -6.072459      3.567024
  C      -2.714304     -6.915528      2.817315
  H      -0.899451     -6.707432      3.953036
  H      -1.229770     -5.342711      2.890172
  H      -3.129104     -7.671129      3.497620
  H      -2.272089     -7.435304      1.950515
  H      -6.665168     -6.963999      3.893245
  H      -5.028951     -7.054121      4.539335
  H      -5.785633     -6.146553      1.710961
  H      -5.042094     -7.724704      2.099059
  H      -3.693420     -3.427425      0.231067
  H      -5.140347     -3.959694      1.087468
  H      -2.399476     -5.315538      1.002185
  H      -3.895918     -5.925390      0.261721
  C      -4.189058      3.984883     -1.312166
  C      -4.216872      2.541423     -0.814640
  C      -5.499399      2.204046     -0.054833
  C      -5.595301      0.744257      0.384806
  N      -4.467375      0.288763      1.202056
  C      -4.413981      0.947272      2.502104
  C      -3.143937      0.545447      3.236050
  C      -3.020679     -0.977913      3.350987
  C      -3.265530     -1.760070      2.055159
  C      -2.033930     -1.757986      1.091802
  C      -0.893492     -2.729010      1.477419
  C       0.397900     -2.160893      0.832378
  C      -0.055696     -0.912909      0.050864
  C      -1.280616     -0.439393      0.835400
  C      -4.520627     -1.153694      1.372895
  C      -9.359599      1.375009      6.336456
  C      -9.661427      1.166538      4.851616
  C      -9.610148     -0.296203      4.394633
  C      -8.211549     -0.900911      4.482587
  N      -8.161974     -2.309554      4.096530
  C      -8.523813     -2.523311      2.688337
  C      -8.080442     -3.919379      2.235882
  C      -8.083491     -4.876948      3.421312
  C      -7.011291     -4.473409      4.480734
  C      -7.532582     -4.843293      5.894935
  C      -6.626997     -4.479171      7.087847
  C      -7.091679     -5.379016      8.264178
  C      -8.204300     -6.280264      7.685900
  C      -7.906946     -6.307494      6.183868
  C      -6.882121     -2.924960      4.397010
  C      -3.267928     -2.219732     11.539156
  C      -3.553286     -3.706110     11.759284
  C      -2.762651     -4.642501     10.837109
  C      -3.196093     -4.536129      9.377065
  N      -2.367153     -5.308341      8.449453
  C      -2.477161     -6.750216      8.637613
  C      -1.476842     -7.457832      7.737708
  C      -1.676210     -7.075406      6.271072
  C      -1.754126     -5.544806      6.005555
  C      -0.354243     -4.869845      5.941882
  C      -0.366346     -3.396096      5.504154
  C       1.044446     -2.915394      5.844056
  C       1.298495     -3.534166      7.227067
  C       0.526135     -4.879560      7.227819
  C      -2.680857     -4.942130      7.076606
  H      -3.257224      4.208458     -1.850901
  H      -4.268425      4.693862     -0.473595
  H      -5.027998      4.186883     -1.995669
  H      -3.348876      2.351644     -0.163054
  H      -4.110835      1.848026     -1.667002
  H      -5.604265      2.877531      0.812151
  H      -6.373845      2.410475     -0.694754
  H      -6.560248      0.579910      0.920055
  H      -5.619609      0.104438     -0.512962
  H      -5.312208      0.680514      3.111723
  H      -4.432017      2.035578      2.356665
  H      -3.163687      0.967406      4.253018
  H      -2.284327      0.994099      2.725782
  H      -3.803948     -1.292276      4.051169
  H      -2.057768     -1.267334      3.799293
  H      -2.409187     -2.061801      0.098686
  H      -1.101665     -3.749464      1.133684
  H      -0.799068     -2.779126      2.571422
  H       1.116769     -1.873372      1.613865
  H       0.902611     -2.896735      0.191614
  H       0.728068     -0.146676     -0.024960
  H      -0.350408     -1.185409     -0.975704
  H      -0.932537     -0.008342      1.786274
  H      -1.893567      0.311597      0.322525
  H      -5.406898     -1.448813      1.984191
  H      -4.657717     -1.595798      0.375950
  H     -10.039655      0.777700      6.963388
  H      -8.329881      1.086857      6.594166
  H      -9.483709      2.429556      6.620812
  H     -10.664236      1.563860      4.629535
  H      -8.958303      1.761022      4.242817
  H      -9.972061     -0.352349      3.356416
  H     -10.299339     -0.904648      5.004836
  H      -7.517102     -0.291726      3.855773
  H      -7.845745     -0.834108      5.518816
  H      -9.614162     -2.422139      2.585256
  H      -8.059516     -1.745844      2.041460
  H      -8.741752     -4.282521      1.436705
  H      -7.066253     -3.878563      1.807317
  H      -7.951219     -5.910539      3.081913
  H      -9.067576     -4.844113      3.910315
  H      -8.464101     -4.254419      5.984161
  H      -5.581202     -4.695787      6.830846
  H      -6.680607     -3.411156      7.340848
  H      -7.446044     -4.791413      9.121902
  H      -6.252329     -5.991147      8.628358
  H      -9.192511     -5.824586      7.856592
  H      -8.223447     -7.280196      8.140905
  H      -8.747882     -6.676076      5.579432
  H      -7.043474     -6.967839      6.006616
  H      -6.520257     -2.527693      5.352419
  H      -6.111921     -2.663750      3.637789
  H      -3.560211     -1.884941     10.532806
  H      -3.818449     -1.600203     12.261262
  H      -2.195435     -2.004047     11.663207
  H      -4.632750     -3.900892     11.635787
  H      -3.317194     -3.964633     12.803327
  H      -1.685453     -4.414171     10.906077
  H      -2.891913     -5.676054     11.192463
  H      -3.132111     -3.484084      9.057280
  H      -4.268615     -4.827024      9.290715
  H      -3.514267     -7.098963      8.407089
  H      -2.276995     -6.995009      9.688491
  H      -0.458224     -7.212914      8.068582
  H      -1.594790     -8.547612      7.837342
  H      -2.631627     -7.508155      5.928528
  H      -0.876856     -7.532356      5.670882
  H       0.210853     -5.416689      5.166969
  H      -1.106939     -2.820797      6.084323
  H      -0.622641     -3.276684      4.443410
  H       1.758478     -3.317145      5.105863
  H       1.144837     -1.820790      5.836001
  H       0.887867     -2.871664      8.004839
  H       2.367530     -3.660043      7.445735
  H       1.211927     -5.738459      7.216059
  H      -0.098782     -4.967982      8.122808
  H      -3.719660     -5.254476      6.815908
  H      -2.652631     -3.848441      7.010738
  N      -3.996188     -3.004570      5.281081
  H      -4.109166     -2.350162      6.058091
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073004160023
  N      -3.612775     -3.219010      2.356926
  C      -4.054760     -3.937633      1.139587
  C      -3.505095     -5.346144      1.110436
  N      -3.810572     -6.010933      2.389185
  C      -5.132696     -6.668570      2.411843
  C      -5.677649     -6.516177      3.820672
  N      -5.695803     -5.081178      4.143645
  Mo     -3.914277     -4.218582      4.053545
  N      -2.422826     -5.385809      4.652222
  C      -1.712090     -6.072075      3.557301
  C      -2.722398     -6.914310      2.807394
  H      -0.904201     -6.707205      3.937314
  H      -1.241217     -5.337164      2.883114
  H      -3.133962     -7.672713      3.486555
  H      -2.282072     -7.430841      1.937720
  H      -6.674667     -6.964195      3.894569
  H      -5.036976     -7.058370      4.536693
  H      -5.797482     -6.143962      1.711987
  H      -5.053446     -7.722731      2.095950
  H      -3.711297     -3.420362      0.235169
  H      -5.157609     -3.957547      1.088877
  H      -2.414377     -5.306824      0.996964
  H      -3.911037     -5.918655      0.259026
  C      -4.135982      3.961939     -1.355746
  C      -4.179179      2.523862     -0.843752
  C      -5.475798      2.200846     -0.101625
  C      -5.587024      0.745193      0.346946
  N      -4.475749      0.290364      1.186991
  C      -4.445027      0.953937      2.484652
  C      -3.191284      0.550742      3.244810
  C      -3.069293     -0.971977      3.363252
  C      -3.288695     -1.756448      2.064508
  C      -2.042113     -1.754392      1.121583
  C      -0.901425     -2.713041      1.536335
  C       0.394975     -2.146378      0.900550
  C      -0.053609     -0.908331      0.099859
  C      -1.294127     -0.433695      0.859382
  C      -4.533491     -1.151527      1.361135
  C      -9.332374      1.382000      6.335469
  C      -9.654192      1.170302      4.855286
  C      -9.608667     -0.293632      4.401507
  C      -8.208845     -0.898252      4.474264
  N      -8.163130     -2.308078      4.093491
  C      -8.532842     -2.528092      2.688052
  C      -8.089020     -3.924643      2.237773
  C      -8.089655     -4.879590      3.425561
  C      -7.016919     -4.472294      4.482912
  C      -7.537043     -4.835573      5.898935
  C      -6.636990     -4.455706      7.091062
  C      -7.101468     -5.347004      8.273972
  C      -8.200244     -6.267027      7.698070
  C      -7.898653     -6.300928      6.197021
  C      -6.883876     -2.924523      4.392159
  C      -3.276677     -2.243617     11.519319
  C      -3.521071     -3.733811     11.762316
  C      -2.728117     -4.661106     10.833093
  C      -3.187634     -4.571958      9.379982
  N      -2.358048     -5.332251      8.443303
  C      -2.449192     -6.775990      8.628854
  C      -1.443679     -7.468193      7.722445
  C      -1.642377     -7.078525      6.256747
  C      -1.752975     -5.548057      5.997583
  C      -0.369118     -4.842297      5.934073
  C      -0.414783     -3.352679      5.558366
  C       1.005486     -2.873901      5.858686
  C       1.329731     -3.549775      7.201098
  C       0.533165     -4.882144      7.201682
  C      -2.690640     -4.972114      7.073769
  H      -3.193065      4.176940     -1.878446
  H      -4.229133      4.679595     -0.526048
  H      -4.961124      4.159688     -2.057026
  H      -3.322389      2.337182     -0.176647
  H      -4.063008      1.820691     -1.686860
  H      -5.590242      2.881359      0.758613
  H      -6.338763      2.406461     -0.757301
  H      -6.561963      0.590902      0.866468
  H      -5.599099      0.098512     -0.545981
  H      -5.356250      0.694251      3.077805
  H      -4.455380      2.041661      2.334144
  H      -3.232191      0.972843      4.261088
  H      -2.320350      0.998935      2.753484
  H      -3.865430     -1.288362      4.049091
  H      -2.114292     -1.256827      3.830086
  H      -2.400270     -2.073460      0.126846
  H      -1.098567     -3.740235      1.206338
  H      -0.820718     -2.746983      2.632375
  H       1.103330     -1.848546      1.687696
  H       0.910116     -2.886916      0.273627
  H       0.727080     -0.138536      0.028841
  H      -0.329947     -1.192451     -0.928626
  H      -0.962722      0.011688      1.809509
  H      -1.904379      0.305982      0.327404
  H      -5.430907     -1.444850      1.957817
  H      -4.654564     -1.594644      0.362725
  H     -10.005353      0.787612      6.972692
  H      -8.299933      1.092239      6.580008
  H      -9.450761      2.437433      6.618942
  H     -10.659897      1.567110      4.645764
  H      -8.959337      1.763231      4.235603
  H      -9.982874     -0.352266      3.367886
  H     -10.290584     -0.900380      5.021413
  H      -7.522534     -0.291720      3.836592
  H      -7.830378     -0.827494      5.505727
  H      -9.624076     -2.430575      2.591088
  H      -8.074808     -1.751584      2.035504
  H      -8.751035     -4.289578      1.440016
  H      -7.075316     -3.884166      1.808119
  H      -7.954927     -5.913874      3.088636
  H      -9.073407     -4.847854      3.915185
  H      -8.473384     -4.253603      5.982817
  H      -5.589356     -4.669778      6.839489
  H      -6.696406     -3.385782      7.334386
  H      -7.469276     -4.752886      9.121540
  H      -6.258314     -5.944855      8.652945
  H      -9.195009     -5.823773      7.862993
  H      -8.207295     -7.264014      8.159801
  H      -8.734033     -6.681956      5.592644
  H      -7.027944     -6.953448      6.025952
  H      -6.517884     -2.524514      5.344748
  H      -6.113708     -2.667908      3.630612
  H      -3.598328     -1.928125     10.515802
  H      -3.827264     -1.629437     12.245967
  H      -2.207595     -1.999703     11.618245
  H      -4.597989     -3.955546     11.664738
  H      -3.255690     -3.974770     12.803489
  H      -1.654482     -4.412101     10.883004
  H      -2.832122     -5.694514     11.197283
  H      -3.150520     -3.520612      9.053732
  H      -4.254935     -4.885682      9.312322
  H      -3.483450     -7.135675      8.402397
  H      -2.240939     -7.021289      9.678036
  H      -0.427739     -7.218051      8.056377
  H      -1.552475     -8.559734      7.813811
  H      -2.585639     -7.529903      5.905138
  H      -0.828983     -7.515227      5.660482
  H       0.191927     -5.345513      5.126904
  H      -1.135029     -2.811623      6.194176
  H      -0.714601     -3.191698      4.514709
  H       1.688519     -3.233483      5.071060
  H       1.096648     -1.779191      5.895755
  H       0.984786     -2.910745      8.028518
  H       2.407929     -3.702854      7.344188
  H       1.202354     -5.753756      7.174536
  H      -0.081323     -4.965752      8.104446
  H      -3.721661     -5.313913      6.817142
  H      -2.693877     -3.878513      7.009630
  N      -3.990514     -3.009208      5.286991
  H      -4.074570     -2.353008      6.066117
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073043869770
  N      -3.626255     -3.220494      2.358777
  C      -4.060145     -3.939208      1.138722
  C      -3.507743     -5.346689      1.110302
  N      -3.815805     -6.012831      2.387726
  C      -5.138764     -6.669428      2.407159
  C      -5.686324     -6.519504      3.815346
  N      -5.703783     -5.085299      4.141561
  Mo     -3.922604     -4.223648      4.054240
  N      -2.430524     -5.391785      4.652659
  C      -1.719229     -6.076880      3.557519
  C      -2.729251     -6.917820      2.806218
  H      -0.911923     -6.712955      3.937159
  H      -1.247519     -5.341035      2.885002
  H      -3.142114     -7.675967      3.484852
  H      -2.288863     -7.434503      1.936681
  H      -6.683923     -6.966797      3.886567
  H      -5.047473     -7.063908      4.531239
  H      -5.801782     -6.142854      1.707127
  H      -5.059851     -7.723060      2.089323
  H      -3.712367     -3.420877      0.236629
  H      -5.162635     -3.960800      1.081711
  H      -2.416747     -5.305111      0.999341
  H      -3.910293     -5.919311      0.257358
  C      -4.098805      3.958027     -1.360396
  C      -4.148634      2.521302     -0.845153
  C      -5.462492      2.194468     -0.135788
  C      -5.579179      0.739308      0.312894
  N      -4.481166      0.286763      1.171309
  C      -4.469392      0.955051      2.466426
  C      -3.228533      0.552466      3.247501
  C      -3.107909     -0.969849      3.370030
  C      -3.304683     -1.756885      2.069308
  C      -2.046722     -1.752962      1.142287
  C      -0.906852     -2.704657      1.573976
  C       0.392197     -2.140369      0.941377
  C      -0.052079     -0.904185      0.134904
  C      -1.300809     -0.430708      0.881691
  C      -4.541420     -1.154559      1.348864
  C      -9.316367      1.381106      6.345252
  C      -9.647098      1.172541      4.866604
  C      -9.606180     -0.290716      4.410229
  C      -8.206776     -0.897486      4.474430
  N      -8.164867     -2.306930      4.092701
  C      -8.538474     -2.525836      2.688068
  C      -8.095983     -3.921914      2.235348
  C      -8.097125     -4.878774      3.421670
  C      -7.023913     -4.473880      4.479579
  C      -7.545297     -4.836088      5.895053
  C      -6.646696     -4.455400      7.087779
  C      -7.115440     -5.343304      8.271478
  C      -8.209125     -6.268365      7.693514
  C      -7.905258     -6.301755      6.192905
  C      -6.886804     -2.926486      4.388926
  C      -3.288364     -2.244002     11.511105
  C      -3.494683     -3.737357     11.769466
  C      -2.696741     -4.653649     10.833532
  C      -3.178096     -4.581123      9.386598
  N      -2.349918     -5.335528      8.444037
  C      -2.427166     -6.779888      8.633087
  C      -1.421186     -7.464966      7.721963
  C      -1.625306     -7.076479      6.256352
  C      -1.754985     -5.547327      5.996600
  C      -0.379489     -4.826801      5.929230
  C      -0.439213     -3.330475      5.586907
  C       0.992692     -2.862118      5.845014
  C       1.365719     -3.566764      7.160988
  C       0.539431     -4.881758      7.182320
  C      -2.696404     -4.983091      7.075971
  H      -3.143468      4.176299     -1.858590
  H      -4.217358      4.677569     -0.535618
  H      -4.906230      4.149609     -2.083643
  H      -3.308378      2.340840     -0.155765
  H      -4.007365      1.816073     -1.682767
  H      -5.602204      2.876320      0.719651
  H      -6.309026      2.394326     -0.814296
  H      -6.562284      0.585138      0.816623
  H      -5.576445      0.091481     -0.579195
  H      -5.390385      0.700010      3.046353
  H      -4.475063      2.042217      2.311566
  H      -3.286599      0.975801      4.262380
  H      -2.349001      1.000029      2.770967
  H      -3.915678     -1.286635      4.042641
  H      -2.160393     -1.251776      3.853281
  H      -2.392242     -2.078621      0.145097
  H      -1.099000     -3.736076      1.254281
  H      -0.832792     -2.726736      2.670947
  H       1.097930     -1.841155      1.730256
  H       0.908999     -2.883032      0.318371
  H       0.727574     -0.132876      0.069851
  H      -0.318124     -1.190358     -0.895699
  H      -0.978950      0.018927      1.833124
  H      -1.908619      0.305025      0.341675
  H      -5.446807     -1.446760      1.934556
  H      -4.649903     -1.599061      0.349763
  H      -9.987001      0.787091      6.985247
  H      -8.283210      1.088579      6.583224
  H      -9.430851      2.436270      6.631240
  H     -10.653397      1.571159      4.663559
  H      -8.954981      1.765481      4.243910
  H      -9.986147     -0.347069      3.378620
  H     -10.285536     -0.897492      5.032866
  H      -7.523267     -0.291816      3.833183
  H      -7.822340     -0.827857      5.503776
  H      -9.629998     -2.428462      2.594086
  H      -8.082439     -1.748623      2.034886
  H      -8.758430     -4.284781      1.437025
  H      -7.082297     -3.881551      1.805705
  H      -7.962736     -5.912639      3.083188
  H      -9.080903     -4.847472      3.911225
  H      -8.482027     -4.254637      5.977909
  H      -5.599032     -4.672227      6.838402
  H      -6.704221     -3.384872      7.328848
  H      -7.489725     -4.746472      9.114303
  H      -6.273029     -5.937047      8.658064
  H      -9.206109     -5.829550      7.856649
  H      -8.212700     -7.265212      8.155537
  H      -8.739188     -6.684305      5.587538
  H      -7.033095     -6.952560      6.022556
  H      -6.517931     -2.528061      5.341030
  H      -6.116392     -2.671593      3.626630
  H      -3.635846     -1.943685     10.511680
  H      -3.839020     -1.636799     12.243539
  H      -2.223475     -1.975147     11.588023
  H      -4.567803     -3.983962     11.692174
  H      -3.206035     -3.964109     12.807600
  H      -1.627678     -4.383276     10.867006
  H      -2.774873     -5.687062     11.204311
  H      -3.161494     -3.531648      9.052861
  H      -4.241259     -4.911530      9.335833
  H      -3.459794     -7.148134      8.413890
  H      -2.210198     -7.021595      9.681367
  H      -0.405982     -7.208893      8.053057
  H      -1.522704     -8.557299      7.812760
  H      -2.562842     -7.539232      5.904488
  H      -0.806395     -7.503830      5.660874
  H       0.175501     -5.307765      5.104293
  H      -1.134136     -2.803586      6.261585
  H      -0.776487     -3.147115      4.558706
  H       1.644249     -3.206031      5.024498
  H       1.089430     -1.768866      5.901850
  H       1.079070     -2.933758      8.014443
  H       2.445951     -3.746265      7.246052
  H       1.187152     -5.769422      7.155155
  H      -0.066790     -4.943350      8.092619
  H      -3.723480     -5.341469      6.825040
  H      -2.716515     -3.890124      7.009828
  N      -3.993508     -3.014799      5.288663
  H      -4.061319     -2.358432      6.069192
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.072978580783
  N      -3.642174     -3.230459      2.366660
  C      -4.049266     -3.944685      1.135521
  C      -3.487253     -5.348675      1.110472
  N      -3.821280     -6.021294      2.378001
  C      -5.145145     -6.676950      2.364210
  C      -5.721545     -6.540411      3.761684
  N      -5.744109     -5.109184      4.100635
  Mo     -3.963945     -4.243950      4.052480
  N      -2.472934     -5.407043      4.671206
  C      -1.747895     -6.092256      3.585161
  C      -2.745708     -6.929604      2.815499
  H      -0.947390     -6.730418      3.976395
  H      -1.265132     -5.355272      2.922271
  H      -3.172563     -7.686297      3.486777
  H      -2.291363     -7.447394      1.953786
  H      -6.721139     -6.986674      3.807624
  H      -5.099115     -7.092919      4.485317
  H      -5.793131     -6.143480      1.655414
  H      -5.060506     -7.727879      2.038447
  H      -3.686759     -3.419991      0.243189
  H      -5.150285     -3.971957      1.056847
  H      -2.394242     -5.299404      1.022059
  H      -3.868843     -5.919547      0.247076
  C      -3.993126      3.954855     -1.299991
  C      -4.092725      2.508319     -0.820096
  C      -5.421441      2.203941     -0.128408
  C      -5.565394      0.751752      0.323208
  N      -4.482020      0.287216      1.194797
  C      -4.494666      0.940596      2.496706
  C      -3.261227      0.538398      3.289250
  C      -3.127525     -0.984617      3.397565
  C      -3.316043     -1.763780      2.090487
  C      -2.052415     -1.752730      1.171868
  C      -0.908928     -2.699601      1.605707
  C       0.392131     -2.118782      0.992075
  C      -0.053305     -0.881525      0.188958
  C      -1.314203     -0.423313      0.923945
  C      -4.545628     -1.155307      1.362047
  C      -9.322773      1.350676      6.355002
  C      -9.649066      1.160737      4.872917
  C      -9.621055     -0.298134      4.402017
  C      -8.228206     -0.919756      4.466701
  N      -8.196721     -2.325159      4.072154
  C      -8.564154     -2.528843      2.663368
  C      -8.123850     -3.921216      2.198030
  C      -8.135265     -4.891522      3.373594
  C      -7.066178     -4.501704      4.441587
  C      -7.595974     -4.879167      5.848960
  C      -6.691240     -4.532679      7.047602
  C      -7.162681     -5.442741      8.212782
  C      -8.271928     -6.339497      7.621206
  C      -7.978105     -6.344501      6.118380
  C      -6.924389     -2.954672      4.369117
  C      -3.151560     -2.117844     11.472757
  C      -3.327268     -3.603153     11.792295
  C      -2.573940     -4.544802     10.843070
  C      -3.137841     -4.530713      9.424306
  N      -2.342768     -5.298640      8.464621
  C      -2.409857     -6.740178      8.681338
  C      -1.423788     -7.439547      7.760440
  C      -1.646204     -7.065666      6.293214
  C      -1.789000     -5.539842      6.015552
  C      -0.417248     -4.815432      5.923056
  C      -0.487328     -3.311608      5.623920
  C       0.962829     -2.863165      5.799326
  C       1.411748     -3.604822      7.072890
  C       0.546108     -4.892578      7.139061
  C      -2.724713     -4.972057      7.099537
  H      -3.029725      4.153059     -1.790836
  H      -4.088617      4.656770     -0.457424
  H      -4.791986      4.192040     -2.019164
  H      -3.265644      2.285438     -0.128319
  H      -3.967372      1.820787     -1.675106
  H      -5.561981      2.889541      0.724151
  H      -6.253668      2.415514     -0.820858
  H      -6.554956      0.610546      0.816159
  H      -5.563463      0.103549     -0.568235
  H      -5.421941      0.670804      3.059956
  H      -4.508423      2.029681      2.355557
  H      -3.334914      0.950172      4.307587
  H      -2.378014      0.997581      2.829290
  H      -3.926754     -1.315667      4.072509
  H      -2.173896     -1.255030      3.875793
  H      -2.390331     -2.074940      0.171070
  H      -1.089101     -3.730035      1.274122
  H      -0.844302     -2.732145      2.703434
  H       1.085857     -1.816802      1.790326
  H       0.922970     -2.852258      0.370182
  H       0.719751     -0.102849      0.138219
  H      -0.304393     -1.164296     -0.846388
  H      -1.007935      0.025876      1.880429
  H      -1.922029      0.309104      0.380394
  H      -5.457967     -1.450468      1.936698
  H      -4.642364     -1.592835      0.359044
  H     -10.001607      0.756018      6.985499
  H      -8.293467      1.046187      6.593830
  H      -9.429124      2.403584      6.651877
  H     -10.650139      1.571832      4.669493
  H      -8.947958      1.752462      4.259385
  H      -9.996903     -0.340016      3.368206
  H     -10.309290     -0.904272      5.015288
  H      -7.534809     -0.315726      3.834772
  H      -7.848110     -0.863493      5.498482
  H      -9.655050     -2.427632      2.564514
  H      -8.103073     -1.745988      2.020300
  H      -8.782129     -4.272402      1.391217
  H      -7.106942     -3.879087      1.775927
  H      -8.001120     -5.921705      3.023581
  H      -9.121619     -4.863329      3.857974
  H      -8.523342     -4.284662      5.941643
  H      -5.645957     -4.750723      6.789360
  H      -6.740698     -3.467339      7.312195
  H      -7.524081     -4.861286      9.071748
  H      -6.326077     -6.055536      8.578906
  H      -9.261517     -5.890469      7.800296
  H      -8.287141     -7.346159      8.061002
  H      -8.822802     -6.699903      5.511579
  H      -7.118509     -7.005779      5.926671
  H      -6.557127     -2.568749      5.326633
  H      -6.148054     -2.696252      3.613494
  H      -3.553066     -1.857184     10.483016
  H      -3.670608     -1.490321     12.211000
  H      -2.087450     -1.836127     11.484223
  H      -4.400305     -3.860881     11.784842
  H      -2.978268     -3.791428     12.819349
  H      -1.508952     -4.260255     10.802729
  H      -2.613543     -5.565517     11.253716
  H      -3.163645     -3.493076      9.056659
  H      -4.194155     -4.886104      9.443727
  H      -3.445531     -7.114075      8.492941
  H      -2.168077     -6.962760      9.728628
  H      -0.402239     -7.186509      8.072706
  H      -1.529689     -8.530498      7.863050
  H      -2.584715     -7.536550      5.955117
  H      -0.831179     -7.497332      5.695268
  H       0.108602     -5.277088      5.069235
  H      -1.124270     -2.801984      6.365448
  H      -0.897586     -3.098327      4.629625
  H       1.556436     -3.190579      4.930018
  H       1.073546     -1.772840      5.876338
  H       1.215803     -2.979802      7.956213
  H       2.488517     -3.821579      7.068756
  H       1.163364     -5.801062      7.099097
  H      -0.029225     -4.922446      8.070794
  H      -3.750412     -5.350803      6.873370
  H      -2.762695     -3.880868      7.017903
  N      -4.055901     -3.038339      5.288665
  H      -4.112838     -2.378317      6.067000
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073200639926
  N      -3.634662     -3.222812      2.358861
  C      -4.054091     -3.940487      1.133934
  C      -3.498046     -5.346712      1.109285
  N      -3.818334     -6.014903      2.382911
  C      -5.142364     -6.670213      2.387564
  C      -5.702603     -6.525495      3.790822
  N      -5.721509     -5.092386      4.122114
  Mo     -3.939531     -4.231659      4.049747
  N      -2.447456     -5.396468      4.659252
  C      -1.731491     -6.084804      3.568993
  C      -2.737768     -6.922976      2.810643
  H      -0.928318     -6.722536      3.954711
  H      -1.252988     -5.351081      2.899313
  H      -3.158166     -7.678863      3.487106
  H      -2.292815     -7.441723      1.944654
  H      -6.701168     -6.972160      3.850274
  H      -5.071823     -7.073694      4.510994
  H      -5.798232     -6.140398      1.683260
  H      -5.061311     -7.722781      2.066744
  H      -3.696550     -3.420664      0.236354
  H      -5.155989     -3.963533      1.064974
  H      -2.406103     -5.302699      1.008995
  H      -3.891118     -5.919111      0.251893
  C      -4.050607      3.951343     -1.360161
  C      -4.117376      2.511455     -0.855667
  C      -5.441493      2.188489     -0.163994
  C      -5.567652      0.734223      0.287086
  N      -4.481241      0.281992      1.160684
  C      -4.489357      0.950664      2.455759
  C      -3.257355      0.552334      3.253017
  C      -3.134570     -0.970251      3.377409
  C      -3.311706     -1.758074      2.074500
  C      -2.043405     -1.750079      1.161490
  C      -0.905140     -2.699858      1.599863
  C       0.395559     -2.136111      0.969136
  C      -0.044413     -0.891758      0.172665
  C      -1.296960     -0.425332      0.916890
  C      -4.541765     -1.159050      1.339743
  C      -9.319744      1.366938      6.377134
  C      -9.648447      1.170157      4.896411
  C      -9.611567     -0.289885      4.429494
  C      -8.214197     -0.901276      4.489863
  N      -8.176613     -2.307393      4.096302
  C      -8.552026     -2.513143      2.690429
  C      -8.111228     -3.905441      2.225268
  C      -8.115339     -4.873396      3.402594
  C      -7.040832     -4.480869      4.464163
  C      -7.562917     -4.853190      5.876171
  C      -6.657415     -4.491895      7.069512
  C      -7.126501     -5.390334      8.244785
  C      -8.227634     -6.302645      7.660679
  C      -7.931622     -6.319676      6.158226
  C      -6.900293     -2.933322      4.385558
  C      -3.280227     -2.200120     11.498641
  C      -3.431653     -3.694811     11.785095
  C      -2.637891     -4.601068     10.835283
  C      -3.169228     -4.568493      9.404307
  N      -2.351654     -5.321375      8.451512
  C      -2.413040     -6.764962      8.653499
  C      -1.413109     -7.450070      7.736466
  C      -1.630633     -7.069302      6.270704
  C      -1.770876     -5.542040      6.004793
  C      -0.398676     -4.815982      5.930846
  C      -0.462509     -3.313370      5.621469
  C       0.984950     -2.864963      5.822445
  C       1.409473     -3.599913      7.107891
  C       0.543812     -4.889150      7.163303
  C      -2.714540     -4.981448      7.084633
  H      -3.089205      4.164480     -1.848682
  H      -4.169209      4.665785     -0.531001
  H      -4.850059      4.155775     -2.088706
  H      -3.287678      2.320221     -0.156914
  H      -3.971359      1.811640     -1.696985
  H      -5.590880      2.872287      0.688256
  H      -6.277518      2.389912     -0.854785
  H      -6.557022      0.581748      0.778511
  H      -5.555372      0.085372     -0.604189
  H      -5.416820      0.691565      3.023436
  H      -4.498173      2.037942      2.301412
  H      -3.329724      0.975217      4.267133
  H      -2.372336      1.002005      2.788360
  H      -3.949311     -1.288141      4.040338
  H      -2.192306     -1.247386      3.874055
  H      -2.377565     -2.071625      0.158972
  H      -1.095750     -3.733032      1.284649
  H      -0.833262     -2.716405      2.697024
  H       1.104753     -1.846217      1.758305
  H       0.907229     -2.876000      0.338714
  H       0.735441     -0.119843      0.119650
  H      -0.304840     -1.167870     -0.862090
  H      -0.981722      0.015423      1.874778
  H      -1.901859      0.315070      0.380421
  H      -5.452350     -1.451549      1.916979
  H      -4.638085     -1.605252      0.340351
  H      -9.993156      0.770039      7.011457
  H      -8.287870      1.069683      6.614534
  H      -9.431777      2.420224      6.670757
  H     -10.652967      1.573586      4.694293
  H      -8.953147      1.765212      4.279355
  H      -9.991746     -0.337817      3.397414
  H     -10.292592     -0.899242      5.047726
  H      -7.527498     -0.292639      3.854476
  H      -7.830810     -0.841483      5.520162
  H      -9.643651     -2.413715      2.598158
  H      -8.095678     -1.730562      2.043898
  H      -8.773016     -4.259483      1.422504
  H      -7.096671     -3.862324      1.797800
  H      -7.983911     -5.904236      3.054428
  H      -9.099119     -4.843932      3.892312
  H      -8.495029     -4.265777      5.967808
  H      -5.612120     -4.711574      6.812658
  H      -6.707917     -3.423792      7.322647
  H      -7.495055     -4.800593      9.095041
  H      -6.286275     -5.992565      8.621802
  H      -9.221395     -5.860458      7.833916
  H      -8.234742     -7.305003      8.110533
  H      -8.771884     -6.688774      5.553325
  H      -7.065239     -6.974479      5.974355
  H      -6.527495     -2.543621      5.339692
  H      -6.130750     -2.676070      3.623374
  H      -3.672130     -1.926341     10.508202
  H      -3.822394     -1.598201     12.241604
  H      -2.221917     -1.898682     11.532560
  H      -4.498605     -3.974669     11.747965
  H      -3.101691     -3.896730     12.815989
  H      -1.577934     -4.295498     10.826040
  H      -2.667214     -5.630469     11.224285
  H      -3.189108     -3.525771      9.050701
  H      -4.225127     -4.925065      9.394776
  H      -3.444782     -7.143608      8.450389
  H      -2.181158     -6.995848      9.701213
  H      -0.396003     -7.188334      8.057236
  H      -1.509232     -8.542420      7.832562
  H      -2.568113     -7.538602      5.926935
  H      -0.813582     -7.496317      5.672399
  H       0.142463     -5.281395      5.088259
  H      -1.115856     -2.797088      6.344316
  H      -0.851579     -3.105581      4.616930
  H       1.594407     -3.199011      4.966637
  H       1.096470     -1.774175      5.895495
  H       1.194263     -2.970331      7.983812
  H       2.486442     -3.814692      7.127014
  H       1.161231     -5.797866      7.136413
  H      -0.047817     -4.918303      8.085128
  H      -3.739396     -5.352485      6.842856
  H      -2.745805     -3.889370      7.012467
  N      -4.017394     -3.024547      5.285200
  H      -4.076426     -2.368212      6.066456
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073269326643
  N      -3.645221     -3.218007      2.359429
  C      -4.066783     -3.935363      1.135009
  C      -3.508992     -5.340746      1.107787
  N      -3.823904     -6.010466      2.381635
  C      -5.147770     -6.666411      2.390808
  C      -5.704304     -6.521849      3.795581
  N      -5.721509     -5.089036      4.128108
  Mo     -3.940436     -4.228468      4.050306
  N      -2.445974     -5.393722      4.653158
  C      -1.732150     -6.078653      3.559263
  C      -2.740132     -6.917539      2.803595
  H      -0.926310     -6.715355      3.940593
  H      -1.257307     -5.343354      2.888622
  H      -3.156750     -7.675232      3.480481
  H      -2.297843     -7.434151      1.934988
  H      -6.703027     -6.968016      3.857373
  H      -5.071899     -7.070716      4.513908
  H      -5.806113     -6.137184      1.688322
  H      -5.067084     -7.718960      2.069955
  H      -3.712280     -3.414666      0.236694
  H      -5.168872     -3.960063      1.069399
  H      -2.417498     -5.295026      1.004076
  H      -3.903880     -5.912930      0.250974
  C      -4.030253      3.932453     -1.413165
  C      -4.097949      2.499411     -0.889873
  C      -5.425288      2.184632     -0.200686
  C      -5.558159      0.732827      0.256275
  N      -4.481286      0.283188      1.142596
  C      -4.499720      0.959293      2.433988
  C      -3.278004      0.560490      3.246623
  C      -3.159496     -0.961856      3.377726
  C      -3.322114     -1.753545      2.075460
  C      -2.044097     -1.748395      1.176542
  C      -0.908771     -2.692309      1.634419
  C       0.395806     -2.134584      1.006427
  C      -0.038087     -0.894171      0.199627
  C      -1.297646     -0.424209      0.930049
  C      -4.545611     -1.156811      1.327620
  C      -9.307320      1.375451      6.384805
  C      -9.646177      1.174261      4.906943
  C      -9.610091     -0.286981      4.443709
  C      -8.211556     -0.896388      4.497167
  N      -8.174704     -2.303083      4.105368
  C      -8.556566     -2.511383      2.701610
  C      -8.115412     -3.903553      2.236359
  C      -8.115775     -4.870589      3.414534
  C      -7.039053     -4.476164      4.473025
  C      -7.556793     -4.845953      5.887559
  C      -6.647076     -4.483058      7.077257
  C      -7.114074     -5.377898      8.256130
  C      -8.217007     -6.291460      7.677014
  C      -7.925092     -6.311768      6.173788
  C      -6.897628     -2.928788      4.390985
  C      -3.341560     -2.234816     11.489471
  C      -3.427825     -3.732663     11.786437
  C      -2.616225     -4.610251     10.825651
  C      -3.168823     -4.596928      9.402462
  N      -2.349321     -5.339469      8.443609
  C      -2.401426     -6.784056      8.639761
  C      -1.397605     -7.458722      7.719325
  C      -1.612248     -7.069479      6.254923
  C      -1.768501     -5.541967      5.997748
  C      -0.406498     -4.797000      5.930108
  C      -0.488972     -3.286146      5.667920
  C       0.960294     -2.833419      5.848079
  C       1.428341     -3.612257      7.093333
  C       0.550145     -4.893923      7.147694
  C      -2.719450     -4.998924      7.079501
  H      -3.065544      4.140982     -1.897137
  H      -4.156853      4.657819     -0.594682
  H      -4.824408      4.125265     -2.150609
  H      -3.271380      2.318531     -0.184415
  H      -3.946893      1.788097     -1.720477
  H      -5.574321      2.872934      0.647865
  H      -6.258941      2.386100     -0.894317
  H      -6.552751      0.584791      0.738675
  H      -5.537850      0.079466     -0.631680
  H      -5.434239      0.707950      2.993499
  H      -4.501934      2.045638      2.273237
  H      -3.361108      0.986454      4.258730
  H      -2.386595      1.006805      2.791379
  H      -3.982930     -1.276282      4.031990
  H      -2.224020     -1.237716      3.887361
  H      -2.366489     -2.078663      0.172883
  H      -1.096582     -3.729349      1.330822
  H      -0.843869     -2.695882      2.732140
  H       1.101660     -1.841818      1.797575
  H       0.909086     -2.879304      0.382983
  H       0.742059     -0.122284      0.149230
  H      -0.289351     -1.175445     -0.835947
  H      -0.991031      0.022675      1.887985
  H      -1.899157      0.311939      0.383848
  H      -5.461115     -1.445607      1.898691
  H      -4.633692     -1.607073      0.329393
  H      -9.975938      0.779956      7.025534
  H      -8.273622      1.079274      6.615728
  H      -9.417812      2.429522      6.676247
  H     -10.652779      1.575488      4.710756
  H      -8.956213      1.768825      4.283410
  H      -9.996671     -0.338252      3.414169
  H     -10.286434     -0.895636      5.067776
  H      -7.529053     -0.287803      3.857156
  H      -7.822573     -0.834766      5.525262
  H      -9.648803     -2.414074      2.614457
  H      -8.104772     -1.728899      2.051801
  H      -8.778871     -4.258770      1.435468
  H      -7.101926     -3.859754      1.806292
  H      -7.983804     -5.901609      3.066899
  H      -9.098471     -4.841900      3.906544
  H      -8.488167     -4.257733      5.981577
  H      -5.603048     -4.704913      6.817499
  H      -6.695109     -3.414261      7.327947
  H      -7.480783     -4.785397      9.105276
  H      -6.273100     -5.979169      8.633454
  H      -9.210285     -5.848840      7.851955
  H      -8.223023     -7.292840      8.129122
  H      -8.766935     -6.682136      5.571779
  H      -7.059230     -6.966960      5.989163
  H      -6.521229     -2.537664      5.343118
  H      -6.130089     -2.673550      3.626168
  H      -3.767998     -1.982067     10.507562
  H      -3.888427     -1.650242     12.242763
  H      -2.295160     -1.892515     11.496014
  H      -4.483185     -4.055305     11.770531
  H      -3.070388     -3.915896     12.811705
  H      -1.568163     -4.266847     10.800796
  H      -2.602679     -5.639819     11.215129
  H      -3.213772     -3.556792      9.043428
  H      -4.217450     -4.973837      9.409494
  H      -3.431173     -7.167768      8.435450
  H      -2.167582     -7.017799      9.686424
  H      -0.382364     -7.195893      8.044453
  H      -1.489925     -8.552046      7.807670
  H      -2.542440     -7.547005      5.902659
  H      -0.787090     -7.483816      5.658985
  H       0.130090     -5.230824      5.067585
  H      -1.127619     -2.798394      6.423139
  H      -0.904634     -3.049400      4.680238
  H       1.548580     -3.128906      4.963771
  H       1.065511     -1.745216      5.959690
  H       1.260207     -3.007932      7.996991
  H       2.502242     -3.839802      7.058102
  H       1.156295     -5.809513      7.107615
  H      -0.033186     -4.923851      8.074995
  H      -3.739558     -5.382749      6.836530
  H      -2.765030     -3.907419      7.012364
  N      -4.009962     -3.020845      5.285360
  H      -4.054017     -2.363276      6.066558
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073332451116
  N      -3.637070     -3.209233      2.353736
  C      -4.061247     -3.928277      1.131084
  C      -3.503182     -5.333268      1.105234
  N      -3.818774     -6.001989      2.379214
  C      -5.142091     -6.658590      2.388005
  C      -5.697975     -6.514270      3.792573
  N      -5.714911     -5.081361      4.125376
  Mo     -3.933909     -4.218430      4.044010
  N      -2.437321     -5.378525      4.648632
  C      -1.724803     -6.067336      3.555753
  C      -2.734022     -6.907658      2.802833
  H      -0.918703     -6.702769      3.938588
  H      -1.249214     -5.336371      2.881076
  H      -3.150563     -7.664116      3.481262
  H      -2.292230     -7.425607      1.934694
  H      -6.696712     -6.960497      3.853358
  H      -5.066137     -7.063139      4.511592
  H      -5.801308     -6.129862      1.685809
  H      -5.060627     -7.711031      2.067127
  H      -3.708412     -3.408387      0.231419
  H      -5.163586     -3.953792      1.068361
  H      -2.411662     -5.287866      1.002860
  H      -3.897714     -5.906200      0.248717
  C      -4.073958      3.918774     -1.468981
  C      -4.133212      2.487105     -0.941215
  C      -5.438932      2.181820     -0.207834
  C      -5.565456      0.731813      0.257123
  N      -4.478945      0.287212      1.134454
  C      -4.489651      0.964463      2.426422
  C      -3.259734      0.571335      3.229653
  C      -3.139863     -0.951076      3.365963
  C      -3.310328     -1.746060      2.066605
  C      -2.033832     -1.744953      1.164866
  C      -0.899526     -2.690915      1.621874
  C       0.405475     -2.135894      0.990707
  C      -0.027163     -0.891702      0.188903
  C      -1.285002     -0.421723      0.922093
  C      -4.537855     -1.152588      1.322637
  C      -9.316220      1.378774      6.396669
  C      -9.644782      1.178239      4.916308
  C      -9.605633     -0.282624      4.452094
  C      -8.208281     -0.893062      4.515859
  N      -8.170248     -2.298890      4.119223
  C      -8.549572     -2.502638      2.714160
  C      -8.110171     -3.894835      2.246674
  C      -8.110332     -4.863777      3.423319
  C      -7.031481     -4.472526      4.480616
  C      -7.543828     -4.848785      5.896422
  C      -6.622455     -4.500197      7.082057
  C      -7.081249     -5.404476      8.257060
  C      -8.203755     -6.296979      7.683383
  C      -7.924306     -6.312886      6.177714
  C      -6.892837     -2.924566      4.404823
  C      -3.378389     -2.245428     11.511640
  C      -3.443322     -3.748308     11.788820
  C      -2.618858     -4.601066     10.817033
  C      -3.180431     -4.593132      9.397110
  N      -2.363904     -5.337431      8.436796
  C      -2.431992     -6.781284      8.628369
  C      -1.430429     -7.465084      7.712390
  C      -1.633763     -7.067850      6.248392
  C      -1.771191     -5.537625      5.996907
  C      -0.403437     -4.800916      5.941844
  C      -0.478255     -3.284275      5.705811
  C       0.969787     -2.833511      5.905112
  C       1.437538     -3.646717      7.128910
  C       0.557047     -4.927413      7.153406
  C      -2.725516     -4.990489      7.072814
  H      -3.125023      4.119022     -1.986682
  H      -4.166827      4.646772     -0.648152
  H      -4.891263      4.116155     -2.179556
  H      -3.285473      2.301588     -0.262269
  H      -4.014473      1.773701     -1.775139
  H      -5.554485      2.873155      0.643483
  H      -6.294222      2.388947     -0.872864
  H      -6.554813      0.582977      0.750369
  H      -5.552883      0.075293     -0.628961
  H      -5.418205      0.707984      2.993636
  H      -4.498853      2.050699      2.265436
  H      -3.333718      1.000735      4.241102
  H      -2.373589      1.016658      2.763756
  H      -3.958789     -1.260155      4.027219
  H      -2.201908     -1.226149      3.872313
  H      -2.357141     -2.073745      0.160942
  H      -1.090508     -3.727288      1.318238
  H      -0.832450     -2.693895      2.719518
  H       1.116215     -1.848221      1.779493
  H       0.913067     -2.880759      0.362642
  H       0.754512     -0.121056      0.140409
  H      -0.280325     -1.168588     -0.847419
  H      -0.978701      0.021666      1.881969
  H      -1.885926      0.317374      0.378807
  H      -5.448181     -1.441807      1.900787
  H      -4.628924     -1.606617      0.326540
  H      -9.988247      0.781878      7.032714
  H      -8.283571      1.083811      6.634473
  H      -9.429865      2.432653      6.687940
  H     -10.650119      1.579428      4.713225
  H      -8.950448      1.773361      4.298019
  H      -9.984750     -0.333010      3.419599
  H     -10.287030     -0.891628      5.070551
  H      -7.518958     -0.282656      3.884137
  H      -7.827938     -0.835414      5.547425
  H      -9.641395     -2.402115      2.624775
  H      -8.094156     -1.719994      2.067074
  H      -8.774997     -4.248659      1.446209
  H      -7.097094     -3.851111      1.815089
  H      -7.980984     -5.894406      3.073270
  H      -9.092131     -4.833919      3.917355
  H      -8.469803     -4.253702      6.000306
  H      -5.581762     -4.722386      6.810299
  H      -6.665019     -3.433452      7.342622
  H      -7.426997     -4.819244      9.119940
  H      -6.241625     -6.021436      8.611871
  H      -9.188175     -5.838933      7.869111
  H      -8.222258     -7.300742      8.130095
  H      -8.775103     -6.671023      5.580621
  H      -7.067487     -6.976954      5.983976
  H      -6.519004     -2.536064      5.359092
  H      -6.125320     -2.666114      3.641747
  H      -3.812027     -1.985261     10.534372
  H      -3.929581     -1.677631     12.274576
  H      -2.335929     -1.890991     11.518723
  H      -4.493870     -4.086008     11.767194
  H      -3.084389     -3.940383     12.812119
  H      -1.579422     -4.232726     10.785630
  H      -2.576731     -5.632407     11.199892
  H      -3.228498     -3.553591      9.036591
  H      -4.228692     -4.970499      9.410491
  H      -3.464206     -7.154044      8.415625
  H      -2.208161     -7.019859      9.676257
  H      -0.413591     -7.216078      8.043666
  H      -1.537077     -8.557384      7.796816
  H      -2.567825     -7.533214      5.889551
  H      -0.810903     -7.489540      5.654347
  H       0.127963     -5.225212      5.071190
  H      -1.119354     -2.810218      6.468137
  H      -0.892719     -3.025309      4.722762
  H       1.563225     -3.102129      5.015593
  H       1.070444     -1.748390      6.048037
  H       1.272863     -3.066312      8.049011
  H       2.510701     -3.876923      7.086449
  H       1.160128     -5.843245      7.088361
  H      -0.024108     -4.978469      8.081411
  H      -3.747105     -5.365484      6.823580
  H      -2.762045     -3.898519      7.008457
  N      -4.010708     -3.009349      5.276590
  H      -4.067415     -2.351203      6.056652
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073384732398
  N      -3.644621     -3.211822      2.355398
  C      -4.057021     -3.929561      1.128081
  C      -3.498598     -5.334625      1.104386
  N      -3.823028     -6.005344      2.375532
  C      -5.147603     -6.659714      2.375039
  C      -5.710606     -6.519053      3.777167
  N      -5.726543     -5.087191      4.114296
  Mo     -3.944008     -4.226479      4.041303
  N      -2.450020     -5.387814      4.651654
  C      -1.735454     -6.079987      3.562163
  C      -2.743856     -6.915633      2.803737
  H      -0.934032     -6.719067      3.948978
  H      -1.252553     -5.351630      2.890322
  H      -3.166508     -7.670928      3.479613
  H      -2.299865     -7.434517      1.937230
  H      -6.710552     -6.963314      3.830737
  H      -5.084345     -7.072057      4.497847
  H      -5.802185     -6.127542      1.671127
  H      -5.066125     -7.711256      2.051120
  H      -3.695618     -3.408554      0.232497
  H      -5.158731     -3.954993      1.054762
  H      -2.406398     -5.289073      1.009083
  H      -3.887497     -5.906405      0.244578
  C      -4.038003      3.916205     -1.461473
  C      -4.112089      2.480272     -0.947190
  C      -5.424544      2.178557     -0.224206
  C      -5.557976      0.729150      0.240646
  N      -4.482334      0.285169      1.131992
  C      -4.512348      0.960366      2.424465
  C      -3.292311      0.569222      3.243464
  C      -3.169439     -0.953365      3.377776
  C      -3.319755     -1.746817      2.074917
  C      -2.033551     -1.740617      1.187516
  C      -0.901435     -2.683302      1.655064
  C       0.405400     -2.131983      1.024107
  C      -0.021883     -0.881470      0.228366
  C      -1.284250     -0.415741      0.956221
  C      -4.540725     -1.154931      1.318264
  C      -9.322295      1.364626      6.415701
  C      -9.645260      1.176110      4.932522
  C      -9.608329     -0.281338      4.457505
  C      -8.213073     -0.896398      4.521987
  N      -8.177766     -2.299621      4.116493
  C      -8.554762     -2.494131      2.709635
  C      -8.117109     -3.884569      2.235261
  C      -8.121500     -4.860022      3.406602
  C      -7.043261     -4.477231      4.467746
  C      -7.557072     -4.859646      5.880710
  C      -6.637986     -4.510285      7.067828
  C      -7.090374     -5.422310      8.239157
  C      -8.207826     -6.319194      7.662216
  C      -7.930239     -6.326682      6.156089
  C      -6.901737     -2.929158      4.399691
  C      -3.367079     -2.209141     11.488105
  C      -3.395337     -3.708226     11.791042
  C      -2.575416     -4.558304     10.813205
  C      -3.167227     -4.579566      9.405660
  N      -2.359045     -5.326783      8.440477
  C      -2.418539     -6.769908      8.643200
  C      -1.422342     -7.456073      7.723006
  C      -1.635588     -7.066838      6.258071
  C      -1.781885     -5.538435      6.000307
  C      -0.417794     -4.796255      5.941122
  C      -0.492636     -3.276382      5.733240
  C       0.967145     -2.844356      5.882489
  C       1.472420     -3.681057      7.077004
  C       0.557581     -4.936806      7.137234
  C      -2.736322     -4.993426      7.077144
  H      -3.085334      4.112561     -1.973822
  H      -4.127229      4.637375     -0.634281
  H      -4.850745      4.127593     -2.173265
  H      -3.270223      2.281578     -0.264896
  H      -3.994611      1.774072     -1.787489
  H      -5.545091      2.870426      0.626062
  H      -6.273681      2.387706     -0.896439
  H      -6.553154      0.580847      0.721747
  H      -5.534909      0.072060     -0.644728
  H      -5.447554      0.699854      2.978846
  H      -4.522995      2.046882      2.265264
  H      -3.382503      0.995384      4.254902
  H      -2.400940      1.019081      2.792014
  H      -3.996893     -1.265841      4.026940
  H      -2.237967     -1.225878      3.897441
  H      -2.345239     -2.068808      0.179681
  H      -1.090947     -3.722198      1.359282
  H      -0.837917     -2.676777      2.753108
  H       1.120111     -1.853260      1.812397
  H       0.906728     -2.876415      0.390527
  H       0.760297     -0.110819      0.190538
  H      -0.268331     -1.150952     -0.811495
  H      -0.984474      0.022117      1.920626
  H      -1.881797      0.326062      0.413068
  H      -5.456747     -1.446565      1.886714
  H      -4.620106     -1.607286      0.320601
  H      -9.998084      0.764237      7.044416
  H      -8.291218      1.065753      6.655327
  H      -9.435027      2.416467      6.714562
  H     -10.648632      1.581585      4.728299
  H      -8.946659      1.773848      4.321640
  H      -9.983821     -0.322841      3.423262
  H     -10.293727     -0.893071      5.068813
  H      -7.519383     -0.284142      3.896943
  H      -7.836146     -0.846781      5.555222
  H      -9.646203     -2.390862      2.618570
  H      -8.096338     -1.708772      2.067869
  H      -8.780877     -4.232721      1.431461
  H      -7.102947     -3.840266      1.806321
  H      -7.994592     -5.888972      3.051105
  H      -9.103919     -4.830106      3.899407
  H      -8.486289     -4.269656      5.984903
  H      -5.596199     -4.725070      6.794249
  H      -6.686758     -3.444880      7.332761
  H      -7.439611     -4.842836      9.104504
  H      -6.246571     -6.035410      8.590786
  H      -9.194801     -5.868017      7.851159
  H      -8.219755     -7.325107      8.104260
  H      -8.780221     -6.685929      5.558541
  H      -7.070711     -6.986067      5.957777
  H      -6.527609     -2.545832      5.355920
  H      -6.133767     -2.668645      3.637610
  H      -3.825424     -1.974757     10.515694
  H      -3.914195     -1.639560     12.252636
  H      -2.332066     -1.834047     11.467935
  H      -4.438835     -4.067581     11.798501
  H      -3.009316     -3.876288     12.808660
  H      -1.544343     -4.170426     10.754421
  H      -2.504769     -5.583693     11.207796
  H      -3.237957     -3.546256      9.031324
  H      -4.209248     -4.972118      9.446333
  H      -3.451273     -7.147705      8.442395
  H      -2.184453     -7.000530      9.690678
  H      -0.403823     -7.202993      8.045985
  H      -1.525777     -8.548247      7.813483
  H      -2.569638     -7.537379      5.906347
  H      -0.814100     -7.488545      5.662076
  H       0.105059     -5.205608      5.058103
  H      -1.095736     -2.811532      6.531464
  H      -0.945385     -2.996019      4.773344
  H       1.522699     -3.106290      4.966981
  H       1.085868     -1.762832      6.036937
  H       1.372579     -3.104731      8.008634
  H       2.534762     -3.941581      6.977052
  H       1.131360     -5.871612      7.077970
  H      -0.011468     -4.954982      8.074198
  H      -3.755286     -5.382055      6.838356
  H      -2.785689     -3.902653      7.005007
  N      -4.021566     -3.020391      5.277052
  H      -4.074778     -2.365536      6.060128
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073426335037
  N      -3.648548     -3.211199      2.358357
  C      -4.062351     -3.929315      1.131702
  C      -3.502717     -5.333801      1.106779
  N      -3.824619     -6.005088      2.378323
  C      -5.148030     -6.661427      2.379877
  C      -5.710115     -6.520170      3.782489
  N      -5.727934     -5.087909      4.117974
  Mo     -3.946478     -4.224414      4.045236
  N      -2.452341     -5.386473      4.654378
  C      -1.736909     -6.076453      3.564576
  C      -2.743747     -6.913331      2.805531
  H      -0.934495     -6.714626      3.951143
  H      -1.255093     -5.346350      2.893868
  H      -3.164758     -7.670157      3.480621
  H      -2.298459     -7.430567      1.938708
  H      -6.709404     -6.965593      3.837687
  H      -5.082389     -7.071412      4.503091
  H      -5.804010     -6.131003      1.676035
  H      -5.065387     -7.713189      2.056870
  H      -3.703432     -3.407589      0.235701
  H      -5.164083     -3.955915      1.060255
  H      -2.410647     -5.287218      1.009576
  H      -3.892589     -5.905633      0.247478
  C      -4.018947      3.916036     -1.454763
  C      -4.098067      2.481168     -0.938349
  C      -5.416001      2.182107     -0.224223
  C      -5.552828      0.734046      0.242671
  N      -4.477537      0.288203      1.133358
  C      -4.504707      0.964005      2.425258
  C      -3.286123      0.568789      3.244062
  C      -3.165214     -0.953608      3.378496
  C      -3.320385     -1.747481      2.076379
  C      -2.035832     -1.745584      1.187216
  C      -0.901191     -2.683615      1.659540
  C       0.404716     -2.131147      1.028091
  C      -0.025885     -0.889947      0.219993
  C      -1.290123     -0.420890      0.942446
  C      -4.539721     -1.151812      1.319855
  C      -9.321145      1.367075      6.406928
  C      -9.648366      1.174749      4.925236
  C      -9.613031     -0.283833      4.453790
  C      -8.218142     -0.899731      4.517652
  N      -8.183871     -2.303954      4.116024
  C      -8.563159     -2.502242      2.710312
  C      -8.124256     -3.892977      2.237812
  C      -8.124710     -4.865904      3.411137
  C      -7.045754     -4.479122      4.470161
  C      -7.560045     -4.857872      5.883833
  C      -6.639263     -4.511693      7.070930
  C      -7.091864     -5.424859      8.241255
  C      -8.216373     -6.313588      7.666244
  C      -7.940804     -6.322762      6.159834
  C      -6.906310     -2.931222      4.397721
  C      -3.390922     -2.227094     11.505334
  C      -3.406726     -3.727694     11.801571
  C      -2.578827     -4.567659     10.821491
  C      -3.160737     -4.576761      9.409688
  N      -2.350018     -5.321835      8.444319
  C      -2.410407     -6.765643      8.644336
  C      -1.413216     -7.450043      7.724274
  C      -1.626162     -7.060579      6.259355
  C      -1.778150     -5.532765      6.000575
  C      -0.416195     -4.788092      5.932242
  C      -0.496277     -3.268756      5.727584
  C       0.963810     -2.834027      5.862763
  C       1.486628     -3.675346      7.046982
  C       0.568193     -4.927592      7.120437
  C      -2.729075     -4.987708      7.081083
  H      -3.062381      4.110901     -1.960304
  H      -4.114000      4.638861     -0.629789
  H      -4.826264      4.126445     -2.172904
  H      -3.260978      2.282524     -0.250294
  H      -3.975300      1.773328     -1.776576
  H      -5.543401      2.876400      0.623024
  H      -6.259978      2.388506     -0.903818
  H      -6.548109      0.589657      0.724581
  H      -5.532931      0.075710     -0.641755
  H      -5.441239      0.708408      2.979610
  H      -4.510374      2.050413      2.265299
  H      -3.375319      0.995370      4.255345
  H      -2.393507      1.016821      2.792904
  H      -3.989865     -1.266173      4.031556
  H      -2.230987     -1.226316      3.892540
  H      -2.348778     -2.082484      0.182783
  H      -1.087774     -3.723752      1.366033
  H      -0.838612     -2.674218      2.757708
  H       1.114917     -1.841110      1.816261
  H       0.912205     -2.878849      0.403432
  H       0.753849     -0.117302      0.174916
  H      -0.270690     -1.170546     -0.817296
  H      -0.991766      0.028305      1.901802
  H      -1.889850      0.313516      0.391753
  H      -5.457149     -1.441157      1.887695
  H      -4.620290     -1.603196      0.321769
  H      -9.994360      0.767581      7.039127
  H      -8.289130      1.069872      6.644178
  H      -9.434033      2.419476      6.703517
  H     -10.652246      1.579759      4.722854
  H      -8.951410      1.770785      4.310924
  H      -9.989941     -0.327410      3.420231
  H     -10.298031     -0.893625      5.067385
  H      -7.525138     -0.289919      3.889781
  H      -7.839244     -0.847478      5.550011
  H      -9.654871     -2.400952      2.621093
  H      -8.107483     -1.717580      2.065729
  H      -8.789364     -4.244139      1.436478
  H      -7.111356     -3.847689      1.806248
  H      -7.996742     -5.895235      3.057465
  H      -9.106482     -4.836702      3.905182
  H      -8.486530     -4.263599      5.987534
  H      -5.597677     -4.727092      6.796680
  H      -6.686835     -3.446743      7.337683
  H      -7.433621     -4.846538      9.110297
  H      -6.250504     -6.044407      8.586792
  H      -9.199787     -5.855399      7.856703
  H      -8.234589     -7.319373      8.108214
  H      -8.793529     -6.677064      5.563376
  H      -7.085336     -6.987172      5.960529
  H      -6.530202     -2.545063      5.351949
  H      -6.140734     -2.671401      3.632699
  H      -3.848820     -1.992391     10.533087
  H      -3.945201     -1.665904     12.270883
  H      -2.359380     -1.842441     11.489810
  H      -4.447247     -4.095578     11.806581
  H      -3.020486     -3.896456     12.818880
  H      -1.547247     -4.179624     10.774306
  H      -2.511631     -5.596848     11.206505
  H      -3.225574     -3.540886      9.041698
  H      -4.204449     -4.965965      9.440673
  H      -3.442926     -7.141832      8.440804
  H      -2.178223     -6.999134      9.691542
  H      -0.395236     -7.195764      8.047723
  H      -1.515294     -8.542382      7.814337
  H      -2.557922     -7.534391      5.906588
  H      -0.802509     -7.479193      5.664189
  H       0.101433     -5.194086      5.044535
  H      -1.094223     -2.805763      6.530573
  H      -0.957167     -2.988258      4.771838
  H       1.509291     -3.088337      4.939149
  H       1.080896     -1.753166      6.022152
  H       1.406846     -3.101211      7.981438
  H       2.545793     -3.939895      6.926468
  H       1.138487     -5.864604      7.060440
  H       0.006537     -4.939691      8.061938
  H      -3.748708     -5.376181      6.844174
  H      -2.778423     -3.897089      7.009136
  N      -4.025276     -3.016390      5.279265
  H      -4.080611     -2.359893      6.060716
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073481586913
  N      -3.653465     -3.210355      2.361072
  C      -4.066196     -3.927620      1.133369
  C      -3.506374     -5.331832      1.107531
  N      -3.828515     -6.004620      2.378326
  C      -5.152068     -6.660650      2.379879
  C      -5.712786     -6.521407      3.783413
  N      -5.729991     -5.089624      4.120980
  Mo     -3.948678     -4.225372      4.046338
  N      -2.453771     -5.387443      4.652856
  C      -1.739674     -6.077276      3.562367
  C      -2.747432     -6.913412      2.803789
  H      -0.937166     -6.715944      3.947858
  H      -1.257650     -5.346954      2.892036
  H      -3.168044     -7.670759      3.478528
  H      -2.302900     -7.430038      1.936227
  H      -6.712151     -6.966746      3.838955
  H      -5.084487     -7.073845      4.502553
  H      -5.808662     -6.128656      1.677784
  H      -5.070028     -7.711791      2.054713
  H      -3.706400     -3.405329      0.238120
  H      -5.167866     -3.954060      1.060930
  H      -2.414172     -5.284913      1.010572
  H      -3.895813     -5.902841      0.247487
  C      -4.011935      3.914128     -1.458553
  C      -4.094231      2.478952     -0.943584
  C      -5.411994      2.182636     -0.228033
  C      -5.550224      0.735221      0.239906
  N      -4.477217      0.289808      1.133585
  C      -4.507820      0.965713      2.425171
  C      -3.292373      0.569327      3.247898
  C      -3.172810     -0.952877      3.383446
  C      -3.323912     -1.746926      2.080890
  C      -2.036172     -1.746960      1.197012
  C      -0.902114     -2.681530      1.678089
  C       0.404734     -2.132105      1.045839
  C      -0.023845     -0.893179      0.232905
  C      -1.291448     -0.422471      0.948387
  C      -4.540188     -1.150218      1.319865
  C      -9.320810      1.368440      6.401876
  C      -9.642431      1.177763      4.918793
  C      -9.608399     -0.280550      4.446524
  C      -8.215317     -0.899847      4.515784
  N      -8.183183     -2.304853      4.116457
  C      -8.560029     -2.504840      2.710324
  C      -8.124872     -3.898114      2.241262
  C      -8.127194     -4.867934      3.417131
  C      -7.047164     -4.480786      4.474634
  C      -7.560463     -4.858202      5.889119
  C      -6.637633     -4.513901      7.075682
  C      -7.085146     -5.432102      8.244036
  C      -8.217456     -6.312363      7.672343
  C      -7.946083     -6.321852      6.165231
  C      -6.906631     -2.932982      4.401279
  C      -3.435767     -2.233674     11.503528
  C      -3.414844     -3.734038     11.801116
  C      -2.572102     -4.555523     10.818173
  C      -3.152660     -4.568318      9.405875
  N      -2.340348     -5.314493      8.442247
  C      -2.402685     -6.758451      8.644253
  C      -1.406886     -7.445246      7.724729
  C      -1.619784     -7.058226      6.259010
  C      -1.775679     -5.531139      5.997332
  C      -0.416675     -4.782502      5.923992
  C      -0.502288     -3.260294      5.747265
  C       0.959700     -2.825412      5.861246
  C       1.517753     -3.699106      7.007092
  C       0.582859     -4.937982      7.095694
  C      -2.724336     -4.985235      7.079022
  H      -3.055915      4.106946     -1.965901
  H      -4.103332      4.636450     -0.632766
  H      -4.820172      4.127499     -2.174764
  H      -3.256485      2.276826     -0.257366
  H      -3.974689      1.771731     -1.782854
  H      -5.537931      2.877966      0.618568
  H      -6.256359      2.389201     -0.907127
  H      -6.546806      0.591701      0.719345
  H      -5.528433      0.076079     -0.643801
  H      -5.446608      0.711435      2.976395
  H      -4.511517      2.052107      2.264974
  H      -3.384282      0.996424      4.258716
  H      -2.397777      1.016407      2.799395
  H      -3.999225     -1.265306      4.034549
  H      -2.239933     -1.225474      3.899923
  H      -2.344603     -2.089804      0.193225
  H      -1.087820     -3.723452      1.390103
  H      -0.841667     -2.666000      2.776397
  H       1.115207     -1.840686      1.833194
  H       0.911501     -2.882494      0.423817
  H       0.755664     -0.120289      0.188762
  H      -0.264132     -1.176584     -0.804665
  H      -0.997716      0.032179      1.906518
  H      -1.890192      0.308270      0.391833
  H      -5.460015     -1.439554      1.884215
  H      -4.617044     -1.601032      0.321297
  H      -9.997577      0.769823      7.031063
  H      -8.290334      1.069157      6.643104
  H      -9.432834      2.420859      6.698665
  H     -10.644606      1.585026      4.712584
  H      -8.941730      1.772732      4.307748
  H      -9.981172     -0.322571      3.411440
  H     -10.297398     -0.889117      5.056847
  H      -7.518550     -0.292752      3.889445
  H      -7.839467     -0.847201      5.549251
  H      -9.651172     -2.399993      2.618662
  H      -8.100381     -1.723135      2.064891
  H      -8.791530     -4.249869      1.441483
  H      -7.112344     -3.856501      1.808547
  H      -8.001957     -5.898626      3.066265
  H      -9.108744     -4.834933      3.911328
  H      -8.485301     -4.261550      5.993454
  H      -5.595741     -4.724997      6.799106
  H      -6.688045     -3.450028      7.346137
  H      -7.416731     -4.858132      9.119855
  H      -6.244150     -6.058185      8.578393
  H      -9.197044     -5.847323      7.866049
  H      -8.241185     -7.318317      8.113641
  H      -8.801887     -6.671932      5.570751
  H      -7.094226     -6.990174      5.963441
  H      -6.532649     -2.546491      5.356164
  H      -6.139222     -2.673660      3.637842
  H      -3.904041     -2.010677     10.533594
  H      -3.999189     -1.684869     12.271389
  H      -2.413624     -1.824833     11.482783
  H      -4.446390     -4.126238     11.811170
  H      -3.020190     -3.892571     12.816807
  H      -1.546578     -4.151460     10.774434
  H      -2.489595     -5.585404     11.198185
  H      -3.220083     -3.533487      9.035720
  H      -4.195476     -4.960292      9.436300
  H      -3.435888     -7.132467      8.440787
  H      -2.171063     -6.991834      9.691521
  H      -0.388658     -7.191405      8.047425
  H      -1.510002     -8.537333      7.816779
  H      -2.550098     -7.534866      5.906369
  H      -0.794726     -7.475802      5.665149
  H       0.091256     -5.172125      5.023308
  H      -1.086348     -2.812940      6.569165
  H      -0.980936     -2.962378      4.805605
  H       1.483041     -3.048243      4.917010
  H       1.076658     -1.749401      6.050413
  H       1.490921     -3.143885      7.955538
  H       2.565485     -3.978909      6.833081
  H       1.137601     -5.883760      7.028450
  H       0.034125     -4.940545      8.045137
  H      -3.743571     -5.377735      6.846772
  H      -2.777173     -3.895111      7.003024
  N      -4.027192     -3.017384      5.280140
  H      -4.086186     -2.361458      6.061799
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073542717526
  N      -3.658543     -3.209369      2.365623
  C      -4.071429     -3.923778      1.136262
  C      -3.513291     -5.328568      1.108489
  N      -3.836028     -6.003747      2.378047
  C      -5.159292     -6.660238      2.378659
  C      -5.718849     -6.523885      3.783138
  N      -5.736385     -5.092627      4.122732
  Mo     -3.954791     -4.227523      4.047582
  N      -2.459461     -5.389605      4.651881
  C      -1.746348     -6.078991      3.560642
  C      -2.754929     -6.913475      2.801630
  H      -0.944046     -6.718778      3.944713
  H      -1.263841     -5.347790      2.891562
  H      -3.175408     -7.671618      3.475574
  H      -2.310916     -7.429191      1.933271
  H      -6.717942     -6.969739      3.838737
  H      -5.089789     -7.077609      4.500622
  H      -5.816732     -6.126850      1.678407
  H      -5.077063     -7.710551      2.050966
  H      -3.710313     -3.400804      0.241956
  H      -5.173106     -3.948271      1.063134
  H      -2.420997     -5.282438      1.011694
  H      -3.903037     -5.897690      0.247337
  C      -4.001364      3.919732     -1.449391
  C      -4.089077      2.482258     -0.941763
  C      -5.403832      2.189470     -0.219336
  C      -5.544302      0.741742      0.247047
  N      -4.472522      0.294148      1.141372
  C      -4.505410      0.966987      2.434411
  C      -3.291746      0.568007      3.258424
  C      -3.174917     -0.954336      3.393049
  C      -3.324062     -1.746573      2.089031
  C      -2.032759     -1.750042      1.210479
  C      -0.901709     -2.684497      1.699283
  C       0.407717     -2.140435      1.067937
  C      -0.015570     -0.901315      0.252251
  C      -1.285288     -0.427302      0.961745
  C      -4.536571     -1.146402      1.324509
  C      -9.340187      1.367582      6.386949
  C      -9.649334      1.176954      4.901225
  C      -9.613935     -0.281553      4.429609
  C      -8.222398     -0.902896      4.509361
  N      -8.189985     -2.308967      4.113189
  C      -8.561362     -2.511117      2.706033
  C      -8.130586     -3.907910      2.242627
  C      -8.135214     -4.872650      3.422642
  C      -7.053428     -4.484395      4.477395
  C      -7.563371     -4.860999      5.893294
  C      -6.636803     -4.516663      7.077628
  C      -7.068815     -5.447010      8.242313
  C      -8.212480     -6.316413      7.678269
  C      -7.951633     -6.324041      6.169383
  C      -6.913832     -2.936317      4.402682
  C      -3.464600     -2.222181     11.484930
  C      -3.412282     -3.719305     11.794917
  C      -2.560661     -4.533410     10.813742
  C      -3.141304     -4.555264      9.401759
  N      -2.328036     -5.304541      8.440729
  C      -2.389786     -6.748425      8.647931
  C      -1.399114     -7.438668      7.725438
  C      -1.618680     -7.056571      6.259271
  C      -1.776417     -5.530369      5.994107
  C      -0.418493     -4.780135      5.914140
  C      -0.506540     -3.255309      5.763304
  C       0.957096     -2.820109      5.857411
  C       1.552105     -3.730485      6.957633
  C       0.596404     -4.950741      7.068681
  C      -2.720817     -4.982950      7.077962
  H      -3.048529      4.109138     -1.963942
  H      -4.080876      4.638088     -0.618934
  H      -4.814349      4.142415     -2.157371
  H      -3.248179      2.271030     -0.262242
  H      -3.979309      1.779069     -1.785783
  H      -5.522398      2.883681      0.629260
  H      -6.251269      2.400343     -0.893231
  H      -6.541325      0.598769      0.725700
  H      -5.522520      0.083434     -0.637222
  H      -5.445424      0.711727      2.983196
  H      -4.508236      2.053827      2.276892
  H      -3.384000      0.994803      4.269353
  H      -2.395944      1.013810      2.810919
  H      -4.002904     -1.266490      4.042110
  H      -2.243665     -1.228863      3.911552
  H      -2.336877     -2.096006      0.206474
  H      -1.088767     -3.727146      1.414542
  H      -0.844247     -2.665120      2.797593
  H       1.119189     -1.851259      1.855226
  H       0.911868     -2.893574      0.447056
  H       0.765582     -0.129940      0.210732
  H      -0.251885     -1.185186     -0.786095
  H      -0.995229      0.029488      1.919884
  H      -1.880574      0.302941      0.400945
  H      -5.458894     -1.436246      1.884549
  H      -4.609901     -1.595154      0.324775
  H     -10.023174      0.770213      7.010567
  H      -8.312261      1.066950      6.637259
  H      -9.453181      2.420291      6.682357
  H     -10.649004      1.585864      4.686328
  H      -8.942417      1.770604      4.296077
  H      -9.979046     -0.323377      3.391774
  H     -10.308360     -0.888802      5.035090
  H      -7.520516     -0.298082      3.886466
  H      -7.853187     -0.849028      5.545178
  H      -9.651553     -2.401319      2.609425
  H      -8.095016     -1.733521      2.060384
  H      -8.798911     -4.261253      1.444944
  H      -7.118346     -3.871293      1.808887
  H      -8.014288     -5.905470      3.076482
  H      -9.116143     -4.833691      3.917528
  H      -8.487262     -4.263249      5.999612
  H      -5.594033     -4.714807      6.795187
  H      -6.697145     -3.455210      7.355593
  H      -7.382621     -4.883283      9.131233
  H      -6.225032     -6.081293      8.553874
  H      -9.186723     -5.843514      7.880150
  H      -8.240881     -7.323111      8.117620
  H      -8.812734     -6.669398      5.579867
  H      -7.104080     -6.995765      5.960549
  H      -6.543424     -2.548450      5.358480
  H      -6.144814     -2.676674      3.641091
  H      -3.939686     -2.016983     10.514403
  H      -4.037459     -1.678800     12.249683
  H      -2.451306     -1.791940     11.458622
  H      -4.435947     -4.131251     11.815046
  H      -3.008194     -3.861419     12.809338
  H      -1.538962     -4.119889     10.770379
  H      -2.469225     -5.561847     11.195480
  H      -3.212815     -3.522949      9.025749
  H      -4.182703     -4.951411      9.434282
  H      -3.424433     -7.121583      8.450511
  H      -2.153094     -6.979355      9.694501
  H      -0.379299     -7.184099      8.042536
  H      -1.502268     -8.530371      7.821628
  H      -2.550583     -7.534527      5.912354
  H      -0.796291     -7.475439      5.662729
  H       0.079284     -5.156248      5.002086
  H      -1.077499     -2.822968      6.602067
  H      -1.000468     -2.940395      4.835003
  H       1.456886     -3.004706      4.892598
  H       1.073974     -1.750856      6.081784
  H       1.591605     -3.196816      7.917805
  H       2.581575     -4.030629      6.719868
  H       1.131964     -5.907224      6.997452
  H       0.062883     -4.937724      8.027032
  H      -3.739829     -5.381070      6.854403
  H      -2.778395     -3.893569      6.996019
  N      -4.036265     -3.021220      5.282768
  H      -4.108771     -2.367555      6.065218
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073587269333
  N      -3.658964     -3.209351      2.366871
  C      -4.072375     -3.923848      1.137748
  C      -3.515833     -5.329246      1.110611
  N      -3.838400     -6.003865      2.380639
  C      -5.161780     -6.660138      2.382341
  C      -5.718927     -6.524033      3.787859
  N      -5.735977     -5.092875      4.127584
  Mo     -3.954027     -4.227968      4.048298
  N      -2.458262     -5.389582      4.652078
  C      -1.747157     -6.080806      3.560392
  C      -2.757643     -6.914524      2.803531
  H      -0.945154     -6.721383      3.943595
  H      -1.264623     -5.350386      2.890418
  H      -3.177970     -7.671502      3.478941
  H      -2.315561     -7.431692      1.935046
  H      -6.717772     -6.970190      3.845080
  H      -5.088632     -7.077906      4.504195
  H      -5.820260     -6.126324      1.683381
  H      -5.079981     -7.710259      2.054025
  H      -3.709908     -3.402052      0.243203
  H      -5.174089     -3.946346      1.064225
  H      -2.423551     -5.284243      1.013114
  H      -3.906446     -5.898472      0.249904
  C      -4.005950      3.925974     -1.442526
  C      -4.090076      2.488012     -0.935759
  C      -5.405365      2.190375     -0.216516
  C      -5.543505      0.741336      0.247145
  N      -4.471631      0.293976      1.141524
  C      -4.503633      0.967956      2.434064
  C      -3.290181      0.568511      3.258252
  C      -3.176046     -0.953969      3.394388
  C      -3.323940     -1.746540      2.090247
  C      -2.032341     -1.750261      1.211883
  C      -0.901961     -2.685922      1.699689
  C       0.407425     -2.143796      1.066587
  C      -0.014636     -0.902137      0.254026
  C      -1.283636     -0.428002      0.964668
  C      -4.536337     -1.146394      1.325702
  C      -9.351256      1.369668      6.379336
  C      -9.647399      1.179943      4.890851
  C      -9.610185     -0.278496      4.419016
  C      -8.219770     -0.900955      4.508089
  N      -8.186471     -2.307804      4.113909
  C      -8.552425     -2.511260      2.705564
  C      -8.126997     -3.911623      2.247452
  C      -8.135296     -4.871789      3.431111
  C      -7.051987     -4.483622      4.483840
  C      -7.560548     -4.858478      5.901024
  C      -6.629321     -4.519504      7.083704
  C      -7.054973     -5.457161      8.245054
  C      -8.212141     -6.311381      7.686664
  C      -7.958349     -6.319165      6.176652
  C      -6.911360     -2.935477      4.408017
  C      -3.516776     -2.229291     11.486776
  C      -3.434790     -3.725604     11.793632
  C      -2.568257     -4.524255     10.812480
  C      -3.142518     -4.550919      9.398163
  N      -2.322439     -5.298004      8.440583
  C      -2.379593     -6.741652      8.651519
  C      -1.390852     -7.432756      7.727750
  C      -1.615636     -7.055104      6.261201
  C      -1.772837     -5.529401      5.993539
  C      -0.413516     -4.781030      5.910539
  C      -0.498122     -3.255636      5.763612
  C       0.968118     -2.824262      5.843441
  C       1.582204     -3.752518      6.919752
  C       0.605258     -4.952080      7.060393
  C      -2.716776     -4.981021      7.076979
  H      -3.053045      4.118534     -1.955774
  H      -4.088743      4.643797     -0.611855
  H      -4.818683      4.146557     -2.151523
  H      -3.250114      2.279223     -0.254201
  H      -3.975766      1.785448     -1.779657
  H      -5.527106      2.882552      0.633303
  H      -6.252096      2.400970     -0.891352
  H      -6.540549      0.595665      0.725137
  H      -5.519835      0.084458     -0.638214
  H      -5.443613      0.713905      2.983524
  H      -4.505622      2.054695      2.275704
  H      -3.381518      0.996974      4.268598
  H      -2.394023      1.012375      2.809715
  H      -4.006256     -1.264155      4.041507
  H      -2.246880     -1.230321      3.915783
  H      -2.336536     -2.095238      0.207478
  H      -1.090844     -3.728335      1.415239
  H      -0.843287     -2.666685      2.797818
  H       1.121956     -1.858312      1.852479
  H       0.908022     -2.896930      0.442741
  H       0.767552     -0.131656      0.214355
  H      -0.251389     -1.183095     -0.785007
  H      -0.993317      0.027498      1.923416
  H      -1.878128      0.303635      0.404723
  H      -5.458437     -1.434931      1.886440
  H      -4.610768     -1.596149      0.326480
  H     -10.041152      0.773696      6.996710
  H      -8.326254      1.066883      6.639105
  H      -9.464659      2.422613      6.673892
  H     -10.644481      1.590562      4.667232
  H      -8.934289      1.772801      4.292155
  H      -9.968199     -0.319832      3.378669
  H     -10.309282     -0.885152      5.019755
  H      -7.513751     -0.297469      3.888502
  H      -7.856786     -0.846071      5.546081
  H      -9.641514     -2.395649      2.603858
  H      -8.078670     -1.737744      2.060358
  H      -8.796693     -4.265464      1.451108
  H      -7.114655     -3.880818      1.813482
  H      -8.019168     -5.906692      3.089310
  H      -9.115840     -4.826569      3.926203
  H      -8.480491     -4.255120      6.009895
  H      -5.586841     -4.712864      6.797388
  H      -6.692088     -3.459683      7.367600
  H      -7.351465     -4.900127      9.144104
  H      -6.213152     -6.102756      8.538485
  H      -9.179509     -5.826686      7.893998
  H      -8.250450     -7.318322      8.124805
  H      -8.824879     -6.656580      5.590450
  H      -7.117459     -6.997649      5.962976
  H      -6.544005     -2.546943      5.364884
  H      -6.140229     -2.676320      3.648576
  H      -3.998301     -2.031544     10.517839
  H      -4.098497     -1.698976     12.254045
  H      -2.512450     -1.778408     11.458913
  H      -4.450564     -4.156752     11.813198
  H      -3.028690     -3.861658     12.808150
  H      -1.552080     -4.096871     10.774596
  H      -2.464085     -5.552351     11.192035
  H      -3.217840     -3.519779      9.019904
  H      -4.182084     -4.952359      9.427055
  H      -3.414108     -7.117607      8.458852
  H      -2.138483     -6.969088      9.697881
  H      -0.370500     -7.175944      8.041272
  H      -1.492243     -8.524311      7.827187
  H      -2.549090     -7.533731      5.918908
  H      -0.795579     -7.475789      5.662781
  H       0.082142     -5.157368      4.997360
  H      -1.061053     -2.824717      6.608314
  H      -0.999248     -2.936406      4.840513
  H       1.453088     -2.992534      4.868351
  H       1.089250     -1.758731      6.082854
  H       1.673550     -3.225427      7.879758
  H       2.593989     -4.075610      6.639429
  H       1.123208     -5.919141      7.003559
  H       0.078098     -4.911793      8.021813
  H      -3.735373     -5.381799      6.856259
  H      -2.776143     -3.891973      6.991776
  N      -4.036699     -3.022039      5.283489
  H      -4.121684     -2.369796      6.065926
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073614956466
  N      -3.654051     -3.211800      2.368082
  C      -4.070969     -3.925462      1.139655
  C      -3.517894     -5.332481      1.112132
  N      -3.840318     -6.006303      2.382654
  C      -5.163807     -6.662150      2.385414
  C      -5.719879     -6.524337      3.791176
  N      -5.736583     -5.092855      4.128632
  Mo     -3.953398     -4.229868      4.049277
  N      -2.459223     -5.393001      4.653889
  C      -1.748836     -6.085418      3.562020
  C      -2.760392     -6.917982      2.805574
  H      -0.947797     -6.727230      3.945227
  H      -1.265776     -5.355540      2.891838
  H      -3.181135     -7.674201      3.481632
  H      -2.319283     -7.436125      1.937164
  H      -6.718602     -6.970432      3.849803
  H      -5.088924     -7.077347      4.507641
  H      -5.822553     -6.129221      1.686081
  H      -5.082347     -7.712715      2.058496
  H      -3.708494     -3.404942      0.244300
  H      -5.172810     -3.944833      1.067651
  H      -2.425713     -5.289872      1.013387
  H      -3.910673     -5.901060      0.251979
  C      -4.012635      3.933534     -1.423798
  C      -4.094492      2.494684     -0.919162
  C      -5.407318      2.195201     -0.196169
  C      -5.544373      0.744822      0.264095
  N      -4.468659      0.294525      1.152418
  C      -4.495156      0.965269      2.446886
  C      -3.277632      0.564444      3.264387
  C      -3.163464     -0.958399      3.396538
  C      -3.318268     -1.748581      2.091741
  C      -2.030094     -1.752009      1.208165
  C      -0.900360     -2.692269      1.688240
  C       0.408626     -2.149063      1.055625
  C      -0.014002     -0.905146      0.246858
  C      -1.279026     -0.430573      0.964197
  C      -4.533222     -1.146288      1.333443
  C      -9.366207      1.371146      6.367780
  C      -9.653106      1.180356      4.877592
  C      -9.613609     -0.278502      4.407038
  C      -8.223102     -0.899973      4.502119
  N      -8.187257     -2.307283      4.109412
  C      -8.549182     -2.512055      2.700178
  C      -8.126294     -3.914489      2.246008
  C      -8.136527     -4.871220      3.432341
  C      -7.052541     -4.482426      4.483841
  C      -7.560505     -4.856279      5.901435
  C      -6.627013     -4.517475      7.082836
  C      -7.039404     -5.466520      8.239857
  C      -8.206245     -6.310895      7.687929
  C      -7.961614     -6.316239      6.176462
  C      -6.912431     -2.934059      4.406783
  C      -3.538148     -2.221033     11.472625
  C      -3.440213     -3.714115     11.789167
  C      -2.569600     -4.512598     10.811572
  C      -3.142779     -4.547298      9.397359
  N      -2.319689     -5.294592      8.442325
  C      -2.373502     -6.737411      8.657746
  C      -1.388016     -7.430781      7.732004
  C      -1.617070     -7.057015      6.265045
  C      -1.772534     -5.531710      5.995094
  C      -0.411820     -4.785896      5.909392
  C      -0.495115     -3.261027      5.753171
  C       0.970705     -2.826922      5.835254
  C       1.591145     -3.760732      6.904260
  C       0.604039     -4.948505      7.062877
  C      -2.715106     -4.981100      7.078263
  H      -3.061238      4.127476     -1.939322
  H      -4.093567      4.649833     -0.591573
  H      -4.827463      4.154849     -2.130209
  H      -3.252498      2.285546     -0.240162
  H      -3.982463      1.793440     -1.764427
  H      -5.525413      2.884607      0.656420
  H      -6.256314      2.408603     -0.867239
  H      -6.539061      0.598325      0.746846
  H      -5.525174      0.090177     -0.623091
  H      -5.432242      0.709052      3.000255
  H      -4.498705      2.052412      2.291455
  H      -3.363805      0.991029      4.276004
  H      -2.383919      1.009013      2.811951
  H      -3.990806     -1.269421      4.046596
  H      -2.232436     -1.236524      3.913615
  H      -2.338848     -2.091675      0.203328
  H      -1.091513     -3.732698      1.398190
  H      -0.839810     -2.679584      2.786297
  H       1.123534     -1.865642      1.842008
  H       0.908907     -2.900523      0.429468
  H       0.769363     -0.135892      0.205695
  H      -0.255601     -1.183811     -0.791689
  H      -0.983514      0.019793      1.923842
  H      -1.873442      0.305255      0.409559
  H      -5.453120     -1.435273      1.897067
  H      -4.612075     -1.594367      0.333720
  H     -10.060699      0.776380      6.981205
  H      -8.343134      1.067826      6.634587
  H      -9.480685      2.424470      6.660696
  H     -10.648630      1.591311      4.647621
  H      -8.936120      1.772503      4.282777
  H      -9.967137     -0.320818      3.365197
  H     -10.314915     -0.884877      5.005502
  H      -7.515645     -0.296414      3.884234
  H      -7.864185     -0.843561      5.541450
  H      -9.637559     -2.393529      2.594876
  H      -8.070993     -1.740894      2.055431
  H      -8.796318     -4.269229      1.450336
  H      -7.113696     -3.887129      1.812470
  H      -8.023088     -5.907468      3.093802
  H      -9.116778     -4.822191      3.927619
  H      -8.479100     -4.250982      6.011119
  H      -5.583725     -4.698508      6.792306
  H      -6.699669     -3.460096      7.373729
  H      -7.319881     -4.919300      9.150023
  H      -6.195683     -6.119100      8.512265
  H      -9.168875     -5.819811      7.902539
  H      -8.248553     -7.318597      8.124031
  H      -8.832862     -6.648982      5.594563
  H      -7.124784     -6.997625      5.955858
  H      -6.547086     -2.544364      5.364122
  H      -6.140391     -2.675127      3.648318
  H      -4.027575     -2.034610     10.505163
  H      -4.120632     -1.691733     12.240025
  H      -2.538905     -1.759547     11.435419
  H      -4.452004     -4.154417     11.814792
  H      -3.029889     -3.839785     12.803403
  H      -1.555430     -4.080475     10.772473
  H      -2.460859     -5.538302     11.196505
  H      -3.221425     -3.517956      9.014712
  H      -4.180758     -4.952574      9.427714
  H      -3.408501     -7.115814      8.471799
  H      -2.126645     -6.960381      9.703816
  H      -0.366666     -7.173980      8.042129
  H      -1.489672     -8.522042      7.834360
  H      -2.552271     -7.535256      5.926820
  H      -0.799344     -7.480096      5.664975
  H       0.085731     -5.170088      5.000531
  H      -1.062010     -2.827010      6.593372
  H      -0.992387     -2.947151      4.825979
  H       1.455740     -2.986573      4.858930
  H       1.088336     -1.762464      6.081257
  H       1.709938     -3.234323      7.861751
  H       2.592665     -4.098153      6.604094
  H       1.116227     -5.919420      7.022135
  H       0.076142     -4.889667      8.023026
  H      -3.733955     -5.382133      6.859636
  H      -2.774159     -3.892099      6.991113
  N      -4.037952     -3.025137      5.286003
  H      -4.136623     -2.373520      6.067402
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073628710106
  N      -3.657609     -3.211999      2.368279
  C      -4.074555     -3.926310      1.140404
  C      -3.521137     -5.333353      1.113141
  N      -3.842622     -6.006510      2.384232
  C      -5.166016     -6.662601      2.388260
  C      -5.721488     -6.523863      3.794067
  N      -5.738229     -5.092290      4.130291
  Mo     -3.955181     -4.229561      4.050422
  N      -2.459972     -5.392396      4.654627
  C      -1.750341     -6.085224      3.562266
  C      -2.762493     -6.918027      2.806957
  H      -0.949472     -6.727258      3.945554
  H      -1.267511     -5.356218      2.891134
  H      -3.182710     -7.673759      3.483915
  H      -2.322316     -7.436741      1.938413
  H      -6.720083     -6.970155      3.853322
  H      -5.090079     -7.076003      4.510792
  H      -5.825205     -6.130817      1.688518
  H      -5.084372     -7.713555      2.062578
  H      -3.712318     -3.405852      0.244795
  H      -5.176365     -3.945898      1.068465
  H      -2.429047     -5.290307      1.013726
  H      -3.914283     -5.902516      0.253558
  C      -3.996339      3.932426     -1.426970
  C      -4.078059      2.495784     -0.916066
  C      -5.398067      2.194873     -0.206725
  C      -5.537926      0.744736      0.253390
  N      -4.466303      0.293860      1.146138
  C      -4.496364      0.967251      2.439206
  C      -3.283382      0.565226      3.262822
  C      -3.171153     -0.957546      3.395947
  C      -3.321643     -1.748878      2.091438
  C      -2.030870     -1.753500      1.212269
  C      -0.902734     -2.693177      1.697396
  C       0.409244     -2.147813      1.072902
  C      -0.010921     -0.907057      0.258038
  C      -1.279816     -0.431929      0.968311
  C      -4.533898     -1.146572      1.328953
  C      -9.368693      1.371276      6.369093
  C      -9.656941      1.179641      4.879267
  C      -9.617456     -0.279464      4.409469
  C      -8.226133     -0.899681      4.502234
  N      -8.189383     -2.307118      4.110493
  C      -8.553428     -2.513468      2.701948
  C      -8.130354     -3.916008      2.248551
  C      -8.138715     -4.871465      3.435848
  C      -7.053928     -4.481345      4.485993
  C      -7.561799     -4.853292      5.904230
  C      -6.624270     -4.518891      7.084271
  C      -7.029983     -5.474932      8.237906
  C      -8.207536     -6.307207      7.691359
  C      -7.970976     -6.311156      6.178644
  C      -6.914099     -2.933040      4.406761
  C      -3.573833     -2.235140     11.474645
  C      -3.435031     -3.723927     11.795266
  C      -2.556745     -4.504322     10.810085
  C      -3.140658     -4.550078      9.400732
  N      -2.317582     -5.293868      8.442923
  C      -2.368591     -6.736341      8.658699
  C      -1.383592     -7.428914      7.732074
  C      -1.610178     -7.053723      6.264808
  C      -1.771473     -5.528773      5.995515
  C      -0.414132     -4.777974      5.907351
  C      -0.500711     -3.251952      5.764610
  C       0.966598     -2.817760      5.826668
  C       1.611952     -3.773184      6.863294
  C       0.608140     -4.941868      7.053076
  C      -2.715462     -4.981659      7.079434
  H      -3.038685      4.128428     -1.930023
  H      -4.092525      4.652428     -0.599563
  H      -4.802187      4.146102     -2.145925
  H      -3.243183      2.293826     -0.226151
  H      -3.953368      1.790608     -1.756259
  H      -5.526392      2.884943      0.643836
  H      -6.240196      2.406089     -0.887114
  H      -6.534665      0.599406      0.732329
  H      -5.515864      0.089802     -0.633560
  H      -5.436535      0.715080      2.989149
  H      -4.496379      2.054048      2.281519
  H      -3.374237      0.992029      4.273929
  H      -2.386723      1.008725      2.815151
  H      -4.000967     -1.267737      4.043360
  H      -2.241949     -1.235168      3.916264
  H      -2.336768     -2.094560      0.206969
  H      -1.091100     -3.733615      1.405596
  H      -0.848038     -2.681482      2.795969
  H       1.116643     -1.859543      1.864329
  H       0.917011     -2.899336      0.452900
  H       0.771614     -0.136893      0.217944
  H      -0.247492     -1.189516     -0.780646
  H      -0.988404      0.020847      1.928154
  H      -1.872537      0.302115      0.409464
  H      -5.455835     -1.433296      1.890405
  H      -4.610530     -1.595787      0.329507
  H     -10.062872      0.776979      6.983351
  H      -8.345442      1.068017      6.635320
  H      -9.482888      2.424775      6.661529
  H     -10.652799      1.590287      4.650134
  H      -8.940692      1.771603      4.283364
  H      -9.972770     -0.322517      3.368292
  H     -10.317270     -0.886015      5.009500
  H      -7.520751     -0.295985      3.882177
  H      -7.865169     -0.841803      5.540769
  H      -9.642031     -2.395903      2.598275
  H      -8.077025     -1.742350      2.055818
  H      -8.800973     -4.271817      1.453868
  H      -7.118172     -3.888618      1.814006
  H      -8.025200     -5.908014      3.098269
  H      -9.118400     -4.822467      3.932265
  H      -8.476843     -4.242983      6.015462
  H      -5.581429     -4.694791      6.789525
  H      -6.699740     -3.463200      7.380707
  H      -7.295971     -4.934043      9.156169
  H      -6.187762     -6.135935      8.494084
  H      -9.164493     -5.807808      7.912279
  H      -8.256490     -7.315422      8.125620
  H      -8.847636     -6.636746      5.600833
  H      -7.140182     -6.997918      5.951896
  H      -6.547005     -2.542245      5.363027
  H      -6.143170     -2.675214      3.646628
  H      -4.086584     -2.064767     10.516263
  H      -4.153603     -1.716586     12.251381
  H      -2.586887     -1.750039     11.415664
  H      -4.435453     -4.188636     11.834198
  H      -3.009575     -3.836340     12.804845
  H      -1.552198     -4.050987     10.761955
  H      -2.422809     -5.527229     11.194760
  H      -3.230637     -3.522756      9.014996
  H      -4.174777     -4.963899      9.440471
  H      -3.403360     -7.116453      8.475032
  H      -2.119520     -6.957959      9.704670
  H      -0.362345     -7.174200      8.043778
  H      -1.486588     -8.520247      7.832882
  H      -2.541963     -7.535597      5.922651
  H      -0.788410     -7.473078      5.667484
  H       0.079260     -5.154993      4.992969
  H      -1.053943     -2.826671      6.618276
  H      -1.013154     -2.930622      4.848406
  H       1.432435     -2.955959      4.837923
  H       1.087334     -1.758388      6.092015
  H       1.786723     -3.259750      7.818974
  H       2.590859     -4.130024      6.514640
  H       1.105115     -5.921010      7.027263
  H       0.087460     -4.856973      8.015393
  H      -3.733094     -5.385751      6.860661
  H      -2.777981     -3.892885      6.993600
  N      -4.037976     -3.024453      5.287071
  H      -4.135812     -2.370484      6.066619
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073640832458
  N      -3.656087     -3.212789      2.369270
  C      -4.073241     -3.926641      1.141232
  C      -3.520493     -5.333928      1.113501
  N      -3.842268     -6.007063      2.384541
  C      -5.165941     -6.662671      2.388347
  C      -5.721385     -6.524129      3.794136
  N      -5.737625     -5.092655      4.130885
  Mo     -3.954424     -4.230637      4.051609
  N      -2.459022     -5.393514      4.655289
  C      -1.749937     -6.086401      3.562612
  C      -2.762490     -6.918944      2.807433
  H      -0.949362     -6.728758      3.946041
  H      -1.267178     -5.357534      2.891219
  H      -3.182956     -7.674434      3.484504
  H      -2.322683     -7.437903      1.938854
  H      -6.720065     -6.970276      3.853207
  H      -5.089975     -7.076441      4.510719
  H      -5.824825     -6.130516      1.688588
  H      -5.084696     -7.713629      2.062497
  H      -3.710584     -3.405772      0.245984
  H      -5.175046     -3.945736      1.068916
  H      -2.428380     -5.291436      1.014057
  H      -3.914004     -5.902765      0.253892
  C      -4.002003      3.931475     -1.423687
  C      -4.082890      2.494766     -0.912709
  C      -5.401940      2.193951     -0.201418
  C      -5.541523      0.743864      0.258940
  N      -4.468624      0.292708      1.150052
  C      -4.497302      0.965389      2.443491
  C      -3.282447      0.564337      3.264967
  C      -3.168480     -0.958603      3.396612
  C      -3.321291     -1.749314      2.092072
  C      -2.032575     -1.752654      1.209512
  C      -0.904175     -2.695086      1.688789
  C       0.408093     -2.146010      1.067899
  C      -0.013155     -0.904824      0.254748
  C      -1.280955     -0.430873      0.967811
  C      -4.535463     -1.147743      1.332393
  C      -9.365652      1.373201      6.366156
  C      -9.651931      1.181862      4.875918
  C      -9.613113     -0.277291      4.406228
  C      -8.222247     -0.898458      4.500671
  N      -8.185764     -2.305784      4.108928
  C      -8.547565     -2.511757      2.699701
  C      -8.125053     -3.914585      2.246945
  C      -8.136755     -4.870134      3.434110
  C      -7.053239     -4.481222      4.486103
  C      -7.563187     -4.853047      5.903750
  C      -6.625115     -4.522297      7.084716
  C      -7.031296     -5.480778      8.236123
  C      -8.213730     -6.305973      7.689858
  C      -7.977983     -6.309567      6.177033
  C      -6.911912     -2.933000      4.407823
  C      -3.569978     -2.233159     11.468829
  C      -3.432103     -3.720847     11.795008
  C      -2.556233     -4.505603     10.810937
  C      -3.141054     -4.551961      9.401885
  N      -2.318217     -5.295363      8.443658
  C      -2.368123     -6.737707      8.659395
  C      -1.382504     -7.429708      7.732921
  C      -1.610062     -7.054944      6.265729
  C      -1.770428     -5.530051      5.996289
  C      -0.411954     -4.781147      5.908242
  C      -0.497995     -3.256356      5.751511
  C       0.967382     -2.817611      5.826554
  C       1.605078     -3.765415      6.874549
  C       0.604162     -4.936458      7.061150
  C      -2.714410     -4.982092      7.080002
  H      -3.044730      4.127737     -1.927406
  H      -4.097686      4.651303     -0.596063
  H      -4.808451      4.145106     -2.141979
  H      -3.246978      2.293009     -0.224027
  H      -3.959497      1.789642     -1.753148
  H      -5.528972      2.884061      0.649346
  H      -6.244991      2.405271     -0.880647
  H      -6.537507      0.598840      0.739516
  H      -5.521026      0.088826     -0.627947
  H      -5.436220      0.711592      2.994833
  H      -4.499082      2.052273      2.286295
  H      -3.372396      0.990075      4.276583
  H      -2.387009      1.009333      2.816319
  H      -3.996940     -1.269539      4.045412
  H      -2.238114     -1.236188      3.915004
  H      -2.341630     -2.089761      0.203860
  H      -1.092278     -3.733816      1.390774
  H      -0.849919     -2.689893      2.787433
  H       1.112731     -1.856895      1.861531
  H       0.919300     -2.895254      0.447990
  H       0.769217     -0.134518      0.214168
  H      -0.251407     -1.186464     -0.783813
  H      -0.987610      0.019108      1.928423
  H      -1.874100      0.304900      0.411724
  H      -5.456225     -1.435133      1.895578
  H      -4.613977     -1.596797      0.332973
  H     -10.061634      0.779867      6.979317
  H      -8.343218      1.068611      6.634022
  H      -9.478939      2.426853      6.658435
  H     -10.647048      1.593549      4.645411
  H      -8.934297      1.773091      4.280945
  H      -9.967155     -0.320112      3.364603
  H     -10.314158     -0.883283      5.005385
  H      -7.515865     -0.295091      3.881424
  H      -7.862576     -0.840689      5.539666
  H      -9.635908     -2.393253      2.594176
  H      -8.069453     -1.740839      2.054601
  H      -8.794272     -4.269489      1.450675
  H      -7.111838     -3.888274      1.814646
  H      -8.023574     -5.906820      3.096706
  H      -9.117226     -4.820188      3.928881
  H      -8.476087     -4.239539      6.014741
  H      -5.582286     -4.697823      6.789762
  H      -6.700343     -3.467248      7.383517
  H      -7.291704     -4.942278      9.157394
  H      -6.191156     -6.146652      8.486610
  H      -9.167846     -5.801589      7.911872
  H      -8.267878     -7.314352      8.123155
  H      -8.856291     -6.631152      5.599497
  H      -7.150190     -6.999587      5.949283
  H      -6.546512     -2.542949      5.365054
  H      -6.138829     -2.675670      3.649655
  H      -4.086974     -2.066110     10.512159
  H      -4.145513     -1.710568     12.246033
  H      -2.582614     -1.749761     11.403258
  H      -4.433004     -4.184229     11.837336
  H      -3.004789     -3.830092     12.804127
  H      -1.550636     -4.054640     10.761233
  H      -2.424449     -5.527954     11.197761
  H      -3.231403     -3.524462      9.016588
  H      -4.175126     -4.965799      9.442303
  H      -3.402485     -7.119130      8.475820
  H      -2.119094     -6.958846      9.705495
  H      -0.361241     -7.174024      8.044248
  H      -1.484388     -8.521137      7.834109
  H      -2.542373     -7.536379      5.924521
  H      -0.789038     -7.474938      5.667812
  H       0.085129     -5.166591      4.999414
  H      -1.061471     -2.824756      6.595242
  H      -1.001015     -2.944380      4.827027
  H       1.444226     -2.959841      4.843627
  H       1.081810     -1.756412      6.087150
  H       1.769652     -3.246376      7.829095
  H       2.588187     -4.121743      6.537247
  H       1.106303     -5.913146      7.041920
  H       0.076919     -4.851385      8.019844
  H      -3.732225     -5.384778      6.859839
  H      -2.775897     -3.893052      6.994935
  N      -4.037491     -3.027019      5.289481
  H      -4.137409     -2.372405      6.068235
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073647367610
  N      -3.655735     -3.213454      2.368275
  C      -4.072779     -3.927405      1.140275
  C      -3.520441     -5.334813      1.112956
  N      -3.842142     -6.007340      2.384352
  C      -5.165792     -6.663101      2.388448
  C      -5.721901     -6.523680      3.793960
  N      -5.737774     -5.092013      4.130191
  Mo     -3.954445     -4.230396      4.051252
  N      -2.458623     -5.392704      4.654858
  C      -1.749553     -6.085303      3.562285
  C      -2.761974     -6.918633      2.807565
  H      -0.948536     -6.727097      3.945707
  H      -1.267502     -5.356310      2.890453
  H      -3.182191     -7.674073      3.484817
  H      -2.321966     -7.437654      1.939123
  H      -6.720813     -6.969421      3.852577
  H      -5.091050     -7.075841      4.511138
  H      -5.824457     -6.131469      1.688077
  H      -5.084455     -7.714287      2.063325
  H      -3.709946     -3.406572      0.245135
  H      -5.174572     -3.946612      1.067622
  H      -2.428323     -5.292726      1.013414
  H      -3.914306     -5.903876      0.253674
  C      -4.000763      3.928734     -1.426533
  C      -4.083478      2.491817     -0.916307
  C      -5.401023      2.193796     -0.200997
  C      -5.541828      0.744230      0.260364
  N      -4.468602      0.292397      1.150838
  C      -4.496638      0.964212      2.444678
  C      -3.281159      0.562987      3.265187
  C      -3.166323     -0.960095      3.395670
  C      -3.320890     -1.750148      2.090946
  C      -2.032875     -1.753373      1.207188
  C      -0.904921     -2.697409      1.684919
  C       0.408667     -2.145480      1.069422
  C      -0.012286     -0.905465      0.254685
  C      -1.280727     -0.431631      0.966661
  C      -4.535645     -1.148100      1.332626
  C      -9.362368      1.373558      6.369662
  C      -9.650924      1.182424      4.879841
  C      -9.612799     -0.276663      4.409941
  C      -8.221898     -0.898047      4.502819
  N      -8.185878     -2.305092      4.110371
  C      -8.548790     -2.510469      2.701343
  C      -8.125359     -3.912524      2.247161
  C      -8.136806     -4.869305      3.433351
  C      -7.053436     -4.480937      4.485757
  C      -7.563047     -4.853514      5.903237
  C      -6.624724     -4.521958      7.084079
  C      -7.026018     -5.484093      8.234030
  C      -8.210277     -6.307624      7.689672
  C      -7.977259     -6.310218      6.176422
  C      -6.912106     -2.932648      4.408551
  C      -3.570792     -2.234266     11.468314
  C      -3.433719     -3.722030     11.795331
  C      -2.558360     -4.507277     10.810951
  C      -3.143045     -4.552090      9.401571
  N      -2.320579     -5.295560      8.443212
  C      -2.371449     -6.738042      8.657744
  C      -1.383650     -7.429181      7.732954
  C      -1.609750     -7.053971      6.265678
  C      -1.770405     -5.529135      5.996005
  C      -0.411802     -4.780418      5.908203
  C      -0.498405     -3.256223      5.746232
  C       0.965724     -2.814563      5.827549
  C       1.600598     -3.759646      6.879592
  C       0.601113     -4.931879      7.064522
  C      -2.714809     -4.980944      7.079413
  H      -3.044556      4.123063     -1.933023
  H      -4.092126      4.648107     -0.598048
  H      -4.808905      4.144875     -2.142127
  H      -3.245791      2.287578     -0.230582
  H      -3.964636      1.787088     -1.757738
  H      -5.524377      2.884637      0.649712
  H      -6.245662      2.406134     -0.877944
  H      -6.537583      0.600632      0.741763
  H      -5.522738      0.088639     -0.626098
  H      -5.435177      0.709629      2.996325
  H      -4.498903      2.051194      2.288118
  H      -3.370981      0.987682      4.277244
  H      -2.386119      1.008910      2.816580
  H      -3.993648     -1.271618      4.045661
  H      -2.234958     -1.237695      3.912313
  H      -2.343084     -2.088852      0.201393
  H      -1.091833     -3.734830      1.381667
  H      -0.853317     -2.697107      2.783670
  H       1.108907     -1.854167      1.866198
  H       0.924514     -2.893597      0.452046
  H       0.769779     -0.134873      0.213895
  H      -0.249746     -1.188308     -0.783759
  H      -0.987867      0.017773      1.927624
  H      -1.873429      0.304358      0.410484
  H      -5.456018     -1.435662      1.896497
  H      -4.615026     -1.596644      0.333094
  H     -10.057446      0.780157      6.983762
  H      -8.339551      1.068901      6.635911
  H      -9.475196      2.427160      6.662261
  H     -10.646381      1.594152      4.650934
  H      -8.934188      1.773660      4.283814
  H      -9.967962     -0.319278      3.368685
  H     -10.313303     -0.882680      5.009686
  H      -7.515989     -0.294363      3.883349
  H      -7.861324     -0.840846      5.541532
  H      -9.637379     -2.393015      2.596944
  H      -8.072189     -1.738554      2.056328
  H      -8.794144     -4.266971      1.450333
  H      -7.112038     -3.885130      1.815205
  H      -8.022942     -5.905615      3.094941
  H      -9.117302     -4.820292      3.928138
  H      -8.476345     -4.240608      6.014010
  H      -5.581617     -4.693081      6.787609
  H      -6.703438     -3.467770      7.384945
  H      -7.282439     -4.948728      9.158230
  H      -6.184808     -6.150944      8.478426
  H      -9.163430     -5.802381      7.913910
  H      -8.264599     -7.316298      8.122260
  H      -8.856654     -6.631380      5.600338
  H      -7.150068     -7.000413      5.946839
  H      -6.546515     -2.543228      5.365952
  H      -6.139057     -2.674987      3.650440
  H      -4.089826     -2.067606     10.512786
  H      -4.144119     -1.710336     12.246256
  H      -2.582919     -1.752267     11.400310
  H      -4.434822     -4.184809     11.838067
  H      -3.005965     -3.831038     12.804232
  H      -1.552306     -4.057320     10.761644
  H      -2.427660     -5.530037     11.196923
  H      -3.232423     -3.524043      9.017667
  H      -4.177589     -4.964831      9.441162
  H      -3.405340     -7.119262      8.470941
  H      -2.125520     -6.960361      9.704298
  H      -0.362950     -7.172574      8.045610
  H      -1.484590     -8.520729      7.833816
  H      -2.541589     -7.535608      5.923547
  H      -0.788046     -7.473626      5.668517
  H       0.087127     -5.168682      5.001519
  H      -1.066627     -2.822513      6.585758
  H      -0.997448     -2.947839      4.818412
  H       1.447750     -2.956805      4.847138
  H       1.076202     -1.752866      6.087619
  H       1.760822     -3.238896      7.833948
  H       2.585348     -4.115562      6.546693
  H       1.105251     -5.907604      7.048504
  H       0.070345     -4.846637      8.021295
  H      -3.732527     -5.382808      6.857460
  H      -2.775796     -3.891809      6.995039
  N      -4.037167     -3.026327      5.288657
  H      -4.135822     -2.369464      6.065650
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073652073674
  N      -3.655620     -3.213997      2.367848
  C      -4.071097     -3.927956      1.139383
  C      -3.518852     -5.335376      1.112655
  N      -3.841618     -6.007653      2.383933
  C      -5.165574     -6.662723      2.387269
  C      -5.722700     -6.523302      3.792420
  N      -5.737771     -5.091643      4.129167
  Mo     -3.954020     -4.230766      4.051129
  N      -2.457984     -5.392889      4.654605
  C      -1.749331     -6.086257      3.562559
  C      -2.761998     -6.919347      2.807795
  H      -0.948727     -6.728297      3.946438
  H      -1.266685     -5.357900      2.890435
  H      -3.182933     -7.674475      3.484926
  H      -2.321841     -7.438674      1.939601
  H      -6.722011     -6.968250      3.849772
  H      -5.092921     -7.076129      4.510032
  H      -5.823453     -6.130486      1.686595
  H      -5.084717     -7.713873      2.061927
  H      -3.707297     -3.406838      0.244836
  H      -5.172829     -3.947533      1.065374
  H      -2.426644     -5.293656      1.014062
  H      -3.912218     -5.904481      0.253188
  C      -3.999945      3.923791     -1.432962
  C      -4.083932      2.486966     -0.922587
  C      -5.401321      2.190529     -0.206369
  C      -5.542574      0.741664      0.256794
  N      -4.470132      0.290852      1.148791
  C      -4.500205      0.963034      2.442352
  C      -3.285549      0.562943      3.264605
  C      -3.169623     -0.960090      3.395514
  C      -3.321935     -1.750534      2.090774
  C      -2.032865     -1.752243      1.208334
  C      -0.906131     -2.698378      1.685487
  C       0.410052     -2.141971      1.079677
  C      -0.009279     -0.902748      0.263373
  C      -1.279970     -0.430116      0.971983
  C      -4.536476     -1.149617      1.331170
  C      -9.356926      1.373185      6.377863
  C      -9.647925      1.183397      4.888352
  C      -9.610785     -0.275259      4.417112
  C      -8.220081     -0.897359      4.507979
  N      -8.185036     -2.303783      4.113552
  C      -8.549265     -2.507068      2.704595
  C      -8.124723     -3.907769      2.247536
  C      -8.136464     -4.867073      3.431680
  C      -7.053382     -4.480729      4.485212
  C      -7.563680     -4.854537      5.902081
  C      -6.624283     -4.525694      7.083250
  C      -7.020383     -5.494373      8.229348
  C      -8.210720     -6.310085      7.687354
  C      -7.981695     -6.310510      6.173504
  C      -6.911439     -2.932390      4.410173
  C      -3.574173     -2.232455     11.463701
  C      -3.433468     -3.719306     11.794205
  C      -2.558039     -4.504212     10.809579
  C      -3.143876     -4.550038      9.400527
  N      -2.322367     -5.294939      8.442720
  C      -2.375544     -6.737498      8.656422
  C      -1.385562     -7.428566      7.733976
  C      -1.609430     -7.053363      6.266350
  C      -1.769987     -5.528679      5.995824
  C      -0.411270     -4.780294      5.908087
  C      -0.497782     -3.256526      5.743674
  C       0.965874     -2.813427      5.827242
  C       1.602064     -3.760775      6.876808
  C       0.599181     -4.929058      7.066540
  C      -2.714370     -4.979248      7.078691
  H      -3.044009      4.116879     -1.940414
  H      -4.089484      4.643259     -0.604387
  H      -4.808546      4.140975     -2.147679
  H      -3.245935      2.281792     -0.237567
  H      -3.966526      1.782164     -1.764151
  H      -5.524123      2.882664      0.643346
  H      -6.246111      2.402187     -0.883341
  H      -6.538785      0.598790      0.737411
  H      -5.522753      0.084934     -0.628774
  H      -5.439282      0.707808      2.992788
  H      -4.503105      2.049954      2.285424
  H      -3.377509      0.987466      4.276544
  H      -2.390214      1.009772      2.817512
  H      -3.997697     -1.271854      4.044422
  H      -2.238669     -1.237015      3.913254
  H      -2.342292     -2.084998      0.201447
  H      -1.090726     -3.733814      1.374124
  H      -0.859900     -2.705320      2.784382
  H       1.103345     -1.848571      1.881781
  H       0.932846     -2.888010      0.465696
  H       0.772286     -0.131554      0.224571
  H      -0.243662     -1.186103     -0.775655
  H      -0.989780      0.017789      1.934397
  H      -1.871263      0.306521      0.415253
  H      -5.457071     -1.437626      1.894501
  H      -4.614744     -1.598470      0.331734
  H     -10.050966      0.779211      6.992548
  H      -8.333688      1.068285      6.642112
  H      -9.469274      2.426505      6.671590
  H     -10.643678      1.595461      4.661421
  H      -8.932045      1.774981      4.291674
  H      -9.967094     -0.316762      3.376200
  H     -10.310902     -0.881618      5.016941
  H      -7.514317     -0.293066      3.888880
  H      -7.858623     -0.841792      5.546471
  H      -9.638126     -2.390694      2.601574
  H      -8.074363     -1.733489      2.060351
  H      -8.792792     -4.260871      1.449524
  H      -7.111126     -3.878742      1.816354
  H      -8.022212     -5.902621      3.091150
  H      -9.117125     -4.819188      3.926246
  H      -8.475751     -4.239921      6.013166
  H      -5.581035     -4.691562      6.784433
  H      -6.706374     -3.473174      7.388944
  H      -7.267763     -4.965000      9.159422
  H      -6.179842     -6.166264      8.462111
  H      -9.160337     -5.799861      7.915404
  H      -8.269344     -7.319379      8.117919
  H      -8.863739     -6.627463      5.599161
  H      -7.157793     -7.003525      5.940642
  H      -6.545260     -2.544494      5.367962
  H      -6.138632     -2.674170      3.652027
  H      -4.097237     -2.069467     10.509826
  H      -4.145387     -1.707119     12.242235
  H      -2.587118     -1.749528     11.390895
  H      -4.433399     -4.184188     11.839670
  H      -3.003353     -3.825039     12.802401
  H      -1.552457     -4.053399     10.759364
  H      -2.426165     -5.526821     11.195448
  H      -3.233010     -3.522147      9.016294
  H      -4.178687     -4.962027      9.440861
  H      -3.409123     -7.117604      8.465680
  H      -2.133614     -6.961087      9.703585
  H      -0.365537     -7.171307      8.048356
  H      -1.486054     -8.520140      7.834808
  H      -2.540777     -7.535162      5.923077
  H      -0.786871     -7.472966      5.670354
  H       0.088904     -5.170080      5.002644
  H      -1.067985     -2.821514      6.581267
  H      -0.995316     -2.949665      4.814597
  H       1.448959     -2.951439      4.846813
  H       1.074010     -1.752440      6.090975
  H       1.769487     -3.241052      7.830446
  H       2.583371     -4.121196      6.538684
  H       1.100358     -5.906359      7.057092
  H       0.066290     -4.837246      8.021602
  H      -3.732309     -5.379654      6.855074
  H      -2.774021     -3.890030      6.994433
  N      -4.036069     -3.026541      5.288340
  H      -4.133285     -2.366822      6.063058
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073656664590
  N      -3.656388     -3.213894      2.367339
  C      -4.070407     -3.928144      1.138588
  C      -3.518046     -5.335526      1.112601
  N      -3.841479     -6.007526      2.383813
  C      -5.165666     -6.662054      2.386867
  C      -5.723355     -6.522543      3.791846
  N      -5.737760     -5.090904      4.129016
  Mo     -3.953712     -4.230454      4.050932
  N      -2.457328     -5.392292      4.654012
  C      -1.749129     -6.086361      3.562252
  C      -2.762164     -6.919485      2.807999
  H      -0.948461     -6.728363      3.946055
  H      -1.266518     -5.358445      2.889586
  H      -3.183433     -7.674177      3.485403
  H      -2.322138     -7.439321      1.940037
  H      -6.723014     -6.966761      3.848409
  H      -5.094385     -7.076028      4.509661
  H      -5.823141     -6.129398      1.686109
  H      -5.085232     -7.713186      2.061399
  H      -3.705890     -3.407041      0.244338
  H      -5.172086     -3.948141      1.063619
  H      -2.425792     -5.293936      1.014692
  H      -3.910920     -5.904826      0.253030
  C      -3.996593      3.917250     -1.443300
  C      -4.082932      2.480977     -0.931775
  C      -5.400114      2.187551     -0.214027
  C      -5.542859      0.739585      0.251427
  N      -4.471784      0.289803      1.145597
  C      -4.504490      0.962693      2.438751
  C      -3.291036      0.563805      3.263318
  C      -3.173933     -0.959107      3.395040
  C      -3.323683     -1.750300      2.090445
  C      -2.033208     -1.750910      1.209788
  C      -0.907525     -2.698109      1.688035
  C       0.410980     -2.137951      1.090967
  C      -0.006864     -0.900457      0.271647
  C      -1.279968     -0.428487      0.976197
  C      -4.537663     -1.150575      1.328961
  C      -9.351850      1.373110      6.385201
  C      -9.646363      1.184089      4.896286
  C      -9.609873     -0.274272      4.424129
  C      -8.219026     -0.896409      4.512120
  N      -8.184677     -2.302409      4.116158
  C      -8.550390     -2.504254      2.707388
  C      -8.124439     -3.903712      2.247957
  C      -8.136090     -4.865060      3.430502
  C      -7.053373     -4.479956      4.484891
  C      -7.564136     -4.854154      5.901524
  C      -6.624406     -4.525540      7.082817
  C      -7.014113     -5.500372      8.225751
  C      -8.209367     -6.310380      7.686859
  C      -7.984126     -6.309682      6.172443
  C      -6.910957     -2.931633      4.411137
  C      -3.580087     -2.235770     11.466760
  C      -3.435110     -3.722783     11.795062
  C      -2.558161     -4.503825     10.808727
  C      -3.144733     -4.550056      9.399937
  N      -2.323326     -5.294986      8.442144
  C      -2.377142     -6.737607      8.655061
  C      -1.385684     -7.427980      7.733657
  C      -1.608317     -7.052356      6.265882
  C      -1.769602     -5.527737      5.995268
  C      -0.411038     -4.778796      5.907772
  C      -0.497778     -3.254859      5.744945
  C       0.965837     -2.811095      5.828197
  C       1.605510     -3.763120      6.871819
  C       0.599117     -4.927463      7.066096
  C      -2.714578     -4.978963      7.078049
  H      -3.041092      4.107862     -1.952460
  H      -4.083170      4.637512     -0.615116
  H      -4.805897      4.135676     -2.156825
  H      -3.244643      2.274616     -0.247476
  H      -3.967727      1.775376     -1.772965
  H      -5.521154      2.881155      0.634723
  H      -6.245187      2.399389     -0.890573
  H      -6.539757      0.598064      0.730937
  H      -5.522188      0.081380     -0.633014
  H      -5.444332      0.707066      2.987669
  H      -4.507824      2.049530      2.281288
  H      -3.385311      0.988454      4.274996
  H      -2.395309      1.011391      2.817886
  H      -4.002784     -1.271223      4.042790
  H      -2.243523     -1.234948      3.914336
  H      -2.341223     -2.082519      0.202136
  H      -1.089586     -3.732004      1.370028
  H      -0.866653     -2.710879      2.787006
  H       1.097697     -1.841773      1.897729
  H       0.940362     -2.882659      0.481055
  H       0.774062     -0.128539      0.234097
  H      -0.237939     -1.185490     -0.767668
  H      -0.992802      0.019302      1.939540
  H      -1.869897      0.307964      0.417775
  H      -5.458681     -1.438693      1.891517
  H      -4.614433     -1.600130      0.329774
  H     -10.044113      0.778477      7.001225
  H      -8.327856      1.068422      6.646697
  H      -9.463875      2.426204      6.679802
  H     -10.642791      1.595907      4.671935
  H      -8.932074      1.776221      4.298272
  H      -9.968135     -0.315180      3.383866
  H     -10.308818     -0.881088      5.024848
  H      -7.514172     -0.291465      3.892617
  H      -7.855878     -0.842010      5.550083
  H      -9.639554     -2.389307      2.605849
  H      -8.077413     -1.729227      2.063498
  H      -8.791862     -4.255918      1.449017
  H      -7.110635     -3.872985      1.817391
  H      -8.021233     -5.899992      3.088344
  H      -9.116920     -4.818334      3.924835
  H      -8.475741     -4.238852      6.012356
  H      -5.580673     -4.684542      6.782173
  H      -6.711810     -3.474629      7.392511
  H      -7.253180     -4.976662      9.161185
  H      -6.173392     -6.175839      8.447608
  H      -9.156113     -5.796245      7.918148
  H      -8.270934     -7.319946      8.116360
  H      -8.868233     -6.624045      5.599843
  H      -7.162582     -7.004600      5.937079
  H      -6.544087     -2.544764      5.369082
  H      -6.138661     -2.673042      3.652671
  H      -4.105029     -2.073023     10.513917
  H      -4.151489     -1.712781     12.246709
  H      -2.594219     -1.750565     11.393381
  H      -4.433681     -4.190490     11.840486
  H      -3.003977     -3.828670     12.802797
  H      -1.553957     -4.050080     10.758356
  H      -2.422938     -5.526632     11.192961
  H      -3.234534     -3.522277      9.015658
  H      -4.179369     -4.962378      9.440748
  H      -3.410449     -7.117286      8.462060
  H      -2.137231     -6.962000      9.702504
  H      -0.366238     -7.170171      8.049319
  H      -1.485643     -8.519640      7.833895
  H      -2.539122     -7.534692      5.921817
  H      -0.785038     -7.471224      5.670362
  H       0.089377     -5.167702      5.002056
  H      -1.067926     -2.820735      6.583002
  H      -0.995608     -2.946779      4.816391
  H       1.447398     -2.942906      4.846252
  H       1.072932     -1.751395      6.097488
  H       1.782405     -3.246376      7.825259
  H       2.582487     -4.127363      6.525374
  H       1.096847     -5.906508      7.060104
  H       0.066323     -4.830641      8.020773
  H      -3.732139     -5.379992      6.853623
  H      -2.774878     -3.889848      6.993805
  N      -4.034708     -3.025297      5.287271
  H      -4.130050     -2.362405      6.059486
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073651395363
  N      -3.658979     -3.214009      2.365272
  C      -4.068950     -3.927991      1.134979
  C      -3.516584     -5.335369      1.109882
  N      -3.842924     -6.007995      2.379906
  C      -5.167577     -6.661486      2.380253
  C      -5.727127     -6.523401      3.784659
  N      -5.741290     -5.092213      4.123946
  Mo     -3.956878     -4.231936      4.047863
  N      -2.461043     -5.394086      4.651589
  C      -1.752168     -6.088557      3.560428
  C      -2.764932     -6.921012      2.805190
  H      -0.951912     -6.730859      3.944528
  H      -1.268767     -5.360753      2.888200
  H      -3.187623     -7.675320      3.482138
  H      -2.324340     -7.441237      1.937742
  H      -6.727175     -6.966986      3.839151
  H      -5.099674     -7.078420      4.502613
  H      -5.823738     -6.127354      1.679373
  H      -5.087500     -7.712241      2.053504
  H      -3.701741     -3.406660      0.241973
  H      -5.170407     -3.948014      1.056833
  H      -2.424121     -5.293904      1.014551
  H      -3.907453     -5.904226      0.249080
  C      -3.978651      3.909267     -1.458215
  C      -4.068681      2.473737     -0.945379
  C      -5.391079      2.180836     -0.237193
  C      -5.536260      0.733576      0.229830
  N      -4.472049      0.286851      1.133646
  C      -4.517164      0.961022      2.425838
  C      -3.309835      0.565487      3.260913
  C      -3.190350     -0.957009      3.395119
  C      -3.327511     -1.749836      2.090182
  C      -2.029674     -1.747975      1.220139
  C      -0.907011     -2.694400      1.707607
  C       0.416683     -2.129595      1.126836
  C       0.004230     -0.894416      0.301556
  C      -1.276374     -0.424415      0.993573
  C      -4.536558     -1.153421      1.318239
  C      -9.346848      1.361883      6.417820
  C      -9.647227      1.179891      4.929200
  C      -9.611885     -0.276164      4.449901
  C      -8.220690     -0.898462      4.530237
  N      -8.187531     -2.302389      4.126702
  C      -8.556062     -2.496723      2.717599
  C      -8.129176     -3.892965      2.249305
  C      -8.139594     -4.861589      3.426006
  C      -7.056637     -4.482136      4.482174
  C      -7.567431     -4.862331      5.897272
  C      -6.628272     -4.536656      7.080110
  C      -7.010567     -5.522292      8.216137
  C      -8.208893     -6.327051      7.676994
  C      -7.986918     -6.319143      6.162111
  C      -6.913382     -2.933625      4.415928
  C      -3.573789     -2.216303     11.460134
  C      -3.430960     -3.703288     11.789153
  C      -2.555453     -4.486396     10.803415
  C      -3.143331     -4.535738      9.395377
  N      -2.324212     -5.285493      8.439310
  C      -2.380945     -6.727271      8.656899
  C      -1.391631     -7.422632      7.736909
  C      -1.614157     -7.051085      6.268025
  C      -1.772937     -5.526973      5.992742
  C      -0.413068     -4.780590      5.902127
  C      -0.496708     -3.256196      5.741145
  C       0.968534     -2.816196      5.818736
  C       1.612037     -3.773697      6.855400
  C       0.600086     -4.931800      7.057172
  C      -2.716287     -4.973420      7.074519
  H      -3.019767      4.099043     -1.961247
  H      -4.070707      4.630753     -0.631698
  H      -4.783115      4.126728     -2.177494
  H      -3.235622      2.268387     -0.254391
  H      -3.946866      1.767008     -1.784690
  H      -5.518801      2.875749      0.609495
  H      -6.231130      2.391164     -0.920406
  H      -6.536889      0.591769      0.701350
  H      -5.507545      0.073831     -0.653248
  H      -5.460994      0.703867      2.967089
  H      -4.521462      2.047696      2.267415
  H      -3.413397      0.990845      4.271390
  H      -2.411477      1.014676      2.822578
  H      -4.024023     -1.270402      4.036044
  H      -2.263814     -1.230098      3.922743
  H      -2.328845     -2.079614      0.209877
  H      -1.083394     -3.727244      1.382940
  H      -0.878317     -2.711982      2.806836
  H       1.092023     -1.830019      1.941927
  H       0.956612     -2.872748      0.524312
  H       0.783829     -0.120864      0.270187
  H      -0.216396     -1.181567     -0.739438
  H      -0.999202      0.024226      1.959447
  H      -1.862103      0.310865      0.429155
  H      -5.461387     -1.442726      1.873814
  H      -4.604225     -1.604298      0.319049
  H     -10.036234      0.763878      7.033795
  H      -8.321640      1.056425      6.673575
  H      -9.458181      2.413482      6.717932
  H     -10.644750      1.592199      4.710710
  H      -8.935578      1.775287      4.331289
  H      -9.973728     -0.312176      3.410701
  H     -10.308586     -0.886056      5.050101
  H      -7.517769     -0.290227      3.911781
  H      -7.854273     -0.849631      5.567317
  H      -9.645607     -2.382744      2.619019
  H      -8.085511     -1.717546      2.076975
  H      -8.796759     -4.240706      1.448550
  H      -7.115594     -3.858640      1.818503
  H      -8.024295     -5.894361      3.077599
  H      -9.120282     -4.818409      3.920947
  H      -8.479557     -4.248232      6.010123
  H      -5.583599     -4.685668      6.777776
  H      -6.723198     -3.488752      7.397688
  H      -7.242861     -5.007954      9.158480
  H      -6.168618     -6.200309      8.425537
  H      -9.153871     -5.811818      7.913109
  H      -8.271458     -7.338572      8.101709
  H      -8.872228     -6.630347      5.589628
  H      -7.166302     -7.013470      5.921922
  H      -6.544650     -2.551933      5.375225
  H      -6.142489     -2.671617      3.657325
  H      -4.097069     -2.053329     10.506377
  H      -4.145728     -1.692366     12.239029
  H      -2.587229     -1.732342     11.388198
  H      -4.430200     -4.169554     11.835023
  H      -2.999948     -3.809096     12.796979
  H      -1.551107     -4.033228     10.751162
  H      -2.420226     -5.508581     11.189426
  H      -3.231509     -3.509174      9.007453
  H      -4.178674     -4.945938      9.438577
  H      -3.415286     -7.105079      8.465938
  H      -2.140508     -6.948762      9.704849
  H      -0.371617     -7.166128      8.051555
  H      -1.494066     -8.513764      7.840226
  H      -2.545949     -7.532974      5.925972
  H      -0.791899     -7.473052      5.673294
  H       0.084334     -5.169820      4.994914
  H      -1.062712     -2.821589      6.581650
  H      -0.996920     -2.945415      4.814692
  H       1.444727     -2.944472      4.833784
  H       1.079163     -1.757810      6.091885
  H       1.801508     -3.259619      7.807779
  H       2.583172     -4.143662      6.498737
  H       1.092029     -5.913750      7.052547
  H       0.071141     -4.828858      8.013389
  H      -3.734658     -5.373878      6.852400
  H      -2.774952     -3.884580      6.986420
  N      -4.038112     -3.026442      5.283859
  H      -4.132525     -2.361225      6.054184
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073653622603
  N      -3.656218     -3.213028      2.361846
  C      -4.063391     -3.929407      1.132055
  C      -3.511207     -5.336851      1.110240
  N      -3.838963     -6.007263      2.380931
  C      -5.164469     -6.658915      2.381711
  C      -5.724054     -6.519276      3.785956
  N      -5.736582     -5.087899      4.124862
  Mo     -3.951443     -4.228948      4.046373
  N      -2.455338     -5.390540      4.650507
  C      -1.747873     -6.088749      3.560755
  C      -2.762163     -6.921164      2.807537
  H      -0.948376     -6.731361      3.945919
  H      -1.263634     -5.363231      2.886656
  H      -3.185789     -7.673534      3.486055
  H      -2.322736     -7.443692      1.940876
  H      -6.724747     -6.961409      3.840199
  H      -5.097699     -7.074939      4.504369
  H      -5.819888     -6.124246      1.680509
  H      -5.085837     -7.709995      2.055644
  H      -3.694073     -3.409725      0.238933
  H      -5.164716     -3.949480      1.051739
  H      -2.418638     -5.295971      1.016057
  H      -3.901250     -5.907063      0.249946
  C      -3.988150      3.897207     -1.478227
  C      -4.078202      2.463057     -0.961687
  C      -5.400045      2.172021     -0.251811
  C      -5.544166      0.726245      0.220252
  N      -4.478972      0.283502      1.124848
  C      -4.525333      0.960191      2.415754
  C      -3.316592      0.569272      3.250941
  C      -3.193215     -0.952739      3.387724
  C      -3.328839     -1.748350      2.084460
  C      -2.031865     -1.744049      1.212469
  C      -0.910651     -2.695994      1.693549
  C       0.415558     -2.124566      1.125207
  C       0.004558     -0.889085      0.300376
  C      -1.276717     -0.420501      0.991915
  C      -4.540302     -1.156413      1.312795
  C      -9.326492      1.369087      6.427465
  C      -9.637327      1.185806      4.941153
  C      -9.604314     -0.270590      4.462745
  C      -8.212500     -0.892438      4.535019
  N      -8.181462     -2.296372      4.131427
  C      -8.554942     -2.490535      2.723587
  C      -8.126539     -3.885374      2.252672
  C      -8.134921     -4.855822      3.427991
  C      -7.051260     -4.476737      4.483605
  C      -7.561689     -4.854830      5.899596
  C      -6.622013     -4.525889      7.081786
  C      -6.991532     -5.520550      8.213925
  C      -8.197893     -6.317497      7.682738
  C      -7.983049     -6.310731      6.166827
  C      -6.906766     -2.928491      4.416456
  C      -3.595102     -2.236300     11.464839
  C      -3.449221     -3.723715     11.790140
  C      -2.569512     -4.501520     10.804311
  C      -3.154146     -4.548696      9.394938
  N      -2.330740     -5.293776      8.438904
  C      -2.384442     -6.736290      8.651791
  C      -1.390419     -7.426060      7.732668
  C      -1.609344     -7.050441      6.264252
  C      -1.771043     -5.525865      5.993289
  C      -0.412748     -4.775755      5.909907
  C      -0.499932     -3.250203      5.761863
  C       0.963943     -2.805886      5.845754
  C       1.612743     -3.776183      6.867680
  C       0.599554     -4.933464      7.064560
  C      -2.719129     -4.978127      7.073916
  H      -3.029959      4.085161     -1.983223
  H      -4.078549      4.620888     -0.653459
  H      -4.793573      4.113235     -2.196870
  H      -3.244793      2.259231     -0.270654
  H      -3.956978      1.754222     -1.799316
  H      -5.527370      2.869577      0.592768
  H      -6.240569      2.379985     -0.935142
  H      -6.544322      0.585206      0.692917
  H      -5.515573      0.063672     -0.660707
  H      -5.468134      0.701436      2.957943
  H      -4.532583      2.046541      2.255409
  H      -3.420751      0.995965      4.260789
  H      -2.419692      1.020109      2.811463
  H      -4.026548     -1.266705      4.028832
  H      -2.266272     -1.222715      3.916323
  H      -2.333303     -2.069689      0.200996
  H      -1.085477     -3.724424      1.354162
  H      -0.887172     -2.728220      2.792433
  H       1.082690     -1.823749      1.946633
  H       0.963713     -2.864006      0.525563
  H       0.784116     -0.115407      0.270610
  H      -0.214890     -1.175408     -0.741110
  H      -1.000320      0.024436      1.959747
  H      -1.860897      0.317323      0.429168
  H      -5.463704     -1.446508      1.870372
  H      -4.608099     -1.609625      0.314747
  H     -10.011032      0.771081      7.048808
  H      -8.299298      1.064337      6.675955
  H      -9.436258      2.420830      6.727597
  H     -10.636657      1.597198      4.729314
  H      -8.930309      1.781260      4.337846
  H      -9.972670     -0.307556      3.425869
  H     -10.296997     -0.880301      5.067742
  H      -7.513222     -0.284202      3.912396
  H      -7.840037     -0.843499      5.569923
  H      -9.645144     -2.379092      2.629112
  H      -8.088637     -1.709903      2.081662
  H      -8.794287     -4.232572      1.451828
  H      -7.113241     -3.848847      1.821313
  H      -8.018878     -5.887998      3.078128
  H      -9.115280     -4.814263      3.923750
  H      -8.473429     -4.240095      6.011352
  H      -5.576222     -4.661058      6.777046
  H      -6.728661     -3.480711      7.404599
  H      -7.208839     -5.014839      9.164521
  H      -6.148894     -6.203267      8.404905
  H      -9.138128     -5.795779      7.923713
  H      -8.264554     -7.328531      8.107987
  H      -8.871707     -6.619627      5.598281
  H      -7.165780     -7.007831      5.923545
  H      -6.534658     -2.547113      5.374543
  H      -6.138250     -2.667452      3.655249
  H      -4.115366     -2.072245     10.509563
  H      -4.171354     -1.716203     12.243104
  H      -2.609637     -1.749453     11.398037
  H      -4.447327     -4.192798     11.832302
  H      -3.020231     -3.831144     12.798681
  H      -1.566276     -4.045497     10.755579
  H      -2.432401     -5.524476     11.187690
  H      -3.244278     -3.521458      9.009097
  H      -4.188413     -4.961801      9.434978
  H      -3.417212     -7.116112      8.456548
  H      -2.146470     -6.960306      9.699767
  H      -0.372264     -7.167807      8.051791
  H      -1.490321     -8.517810      7.831798
  H      -2.538877     -7.533725      5.918059
  H      -0.784319     -7.468224      5.670395
  H       0.086523     -5.156533      5.000163
  H      -1.069218     -2.824606      6.604651
  H      -0.998864     -2.932570      4.837093
  H       1.440438     -2.916445      4.858901
  H       1.069833     -1.751282      6.134971
  H       1.812227     -3.273296      7.823942
  H       2.579435     -4.145544      6.498480
  H       1.090477     -5.915894      7.056459
  H       0.070012     -4.833940      8.020878
  H      -3.735899     -5.380144      6.847072
  H      -2.779792     -3.889120      6.988995
  N      -4.030136     -3.020819      5.279809
  H      -4.122524     -2.349798      6.045328
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073596931125
  N      -3.664948     -3.215980      2.377830
  C      -4.072502     -3.928372      1.145878
  C      -3.520040     -5.335566      1.119353
  N      -3.845402     -6.010186      2.388444
  C      -5.170242     -6.663112      2.389108
  C      -5.729566     -6.527296      3.793895
  N      -5.741879     -5.096827      4.136514
  Mo     -3.956674     -4.237254      4.059398
  N      -2.458822     -5.399880      4.657283
  C      -1.752379     -6.093103      3.563947
  C      -2.766895     -6.924402      2.809892
  H      -0.950925     -6.735640      3.945072
  H      -1.270673     -5.364331      2.891544
  H      -3.188452     -7.679632      3.486486
  H      -2.328299     -7.443313      1.940631
  H      -6.730535     -6.969077      3.846731
  H      -5.103603     -7.085357      4.510799
  H      -5.826688     -6.127420      1.689610
  H      -5.090878     -7.713351      2.060542
  H      -3.703516     -3.405999      0.254240
  H      -5.173885     -3.948552      1.066066
  H      -2.427611     -5.294047      1.023673
  H      -3.911186     -5.903217      0.257852
  C      -3.991061      3.910485     -1.428972
  C      -4.087011      2.474416     -0.918929
  C      -5.403120      2.190188     -0.195792
  C      -5.552114      0.743588      0.272065
  N      -4.481877      0.291048      1.165825
  C      -4.514151      0.961434      2.460428
  C      -3.300804      0.559780      3.283649
  C      -3.184018     -0.963435      3.411813
  C      -3.333798     -1.751510      2.105563
  C      -2.043488     -1.748378      1.223772
  C      -0.921273     -2.704288      1.695482
  C       0.403202     -2.132363      1.124013
  C      -0.010275     -0.895935      0.301941
  C      -1.287309     -0.425972      1.000304
  C      -4.548911     -1.149462      1.347177
  C      -9.349418      1.380115      6.345314
  C      -9.652550      1.182169      4.859283
  C      -9.615040     -0.278716      4.395116
  C      -8.223251     -0.898656      4.482272
  N      -8.188543     -2.306299      4.092243
  C      -8.549054     -2.513689      2.682946
  C      -8.112507     -3.911319      2.227885
  C      -8.131757     -4.872320      3.410918
  C      -7.060392     -4.482551      4.475146
  C      -7.586706     -4.847903      5.888559
  C      -6.665545     -4.497013      7.079187
  C      -7.036928     -5.485640      8.215791
  C      -8.232274     -6.295964      7.680511
  C      -8.000665     -6.303850      6.167077
  C      -6.916073     -2.935000      4.394599
  C      -3.540916     -2.228807     11.476406
  C      -3.395572     -3.716378     11.801652
  C      -2.524047     -4.496129     10.810142
  C      -3.120008     -4.545518      9.405520
  N      -2.305213     -5.293949      8.444666
  C      -2.358841     -6.736086      8.661248
  C      -1.371738     -7.428387      7.736667
  C      -1.600183     -7.055433      6.269005
  C      -1.765601     -5.531503      5.995676
  C      -0.409262     -4.779398      5.900534
  C      -0.499083     -3.253673      5.756876
  C       0.966061     -2.810405      5.821729
  C       1.627556     -3.782477      6.834017
  C       0.614591     -4.937709      7.044490
  C      -2.705733     -4.982278      7.082308
  H      -3.037273      4.093219     -1.944103
  H      -4.065987      4.630592     -0.599569
  H      -4.802883      4.136808     -2.137153
  H      -3.247643      2.259981     -0.238428
  H      -3.981004      1.769146     -1.761622
  H      -5.516132      2.885245      0.652848
  H      -6.249572      2.406843     -0.869021
  H      -6.549095      0.606652      0.752501
  H      -5.534833      0.084401     -0.611694
  H      -5.453895      0.704943      3.008911
  H      -4.516725      2.048609      2.305735
  H      -3.394456      0.981757      4.296509
  H      -2.405132      1.008224      2.839117
  H      -4.013659     -1.276741      4.058072
  H      -2.254061     -1.240321      3.931536
  H      -2.353197     -2.071864      0.214126
  H      -1.099261     -3.730513      1.351035
  H      -0.893087     -2.742756      2.794047
  H       1.072753     -1.832516      1.943865
  H       0.949476     -2.871262      0.522004
  H       0.770176     -0.123312      0.268485
  H      -0.235451     -1.181446     -0.738551
  H      -1.005373      0.018032      1.966902
  H      -1.873202      0.313024      0.440936
  H      -5.469043     -1.437811      1.911253
  H      -4.627103     -1.596956      0.347478
  H     -10.035996      0.786932      6.969001
  H      -8.322990      1.079297      6.601559
  H      -9.462225      2.434495      6.634809
  H     -10.651384      1.589948      4.638382
  H      -8.943276      1.772837      4.253947
  H      -9.976919     -0.326012      3.356369
  H     -10.310919     -0.883281      5.001587
  H      -7.520144     -0.295903      3.858570
  H      -7.857543     -0.839852      5.519060
  H      -9.638701     -2.406186      2.577799
  H      -8.079225     -1.737415      2.038282
  H      -8.770892     -4.266428      1.422786
  H      -7.094667     -3.875779      1.807194
  H      -8.009678     -5.907026      3.070649
  H      -9.117642     -4.828837      3.895455
  H      -8.504637     -4.239242      5.980704
  H      -5.614434     -4.621356      6.788689
  H      -6.789519     -3.450475      7.391163
  H      -7.265998     -4.974433      9.160673
  H      -6.190717     -6.160384      8.419167
  H      -9.178281     -5.777614      7.905665
  H      -8.297110     -7.302821      8.115822
  H      -8.880652     -6.625070      5.591911
  H      -7.175996     -6.997977      5.940775
  H      -6.552772     -2.544405      5.352253
  H      -6.141082     -2.680849      3.637686
  H      -4.064871     -2.064364     10.523287
  H      -4.113032     -1.707440     12.256866
  H      -2.554941     -1.743601     11.405263
  H      -4.394105     -4.183806     11.851039
  H      -2.959904     -3.823741     12.807306
  H      -1.520885     -4.041006     10.752909
  H      -2.384770     -5.518718     11.193597
  H      -3.212134     -3.519187      9.017944
  H      -4.154351     -4.957383      9.454698
  H      -3.393321     -7.115134      8.473796
  H      -2.113824     -6.958367      9.707923
  H      -0.351352     -7.170190      8.048385
  H      -1.471797     -8.519857      7.838528
  H      -2.531306     -7.540404      5.929503
  H      -0.778434     -7.473444      5.670869
  H       0.081893     -5.157509      4.985198
  H      -1.056659     -2.829789      6.608332
  H      -1.010432     -2.933420      4.839692
  H       1.429266     -2.919599      4.828395
  H       1.076397     -1.756374      6.111360
  H       1.841101     -3.280469      7.787678
  H       2.588305     -4.153325      6.451139
  H       1.102536     -5.921606      7.032825
  H       0.095599     -4.834552      8.006274
  H      -3.723667     -5.386507      6.864996
  H      -2.768644     -3.893731      6.994874
  N      -4.032895     -3.031542      5.295422
  H      -4.120982     -2.360482      6.061372
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073650017716
  N      -3.662929     -3.212292      2.367719
  C      -4.073306     -3.925603      1.137284
  C      -3.521300     -5.333067      1.111196
  N      -3.846093     -6.006310      2.381317
  C      -5.170893     -6.659495      2.382976
  C      -5.728261     -6.522696      3.788258
  N      -5.741908     -5.091853      4.128678
  Mo     -3.957554     -4.231575      4.050150
  N      -2.460696     -5.393927      4.651007
  C      -1.753605     -6.088617      3.558722
  C      -2.767842     -6.920083      2.804444
  H      -0.953426     -6.731612      3.941916
  H      -1.270451     -5.360936      2.886199
  H      -3.189739     -7.674638      3.481623
  H      -2.328993     -7.439944      1.935897
  H      -6.728275     -6.966248      3.843794
  H      -5.099899     -7.078472      4.504834
  H      -5.827971     -6.124591      1.683513
  H      -5.091448     -7.710002      2.055220
  H      -3.705693     -3.404000      0.244505
  H      -5.174796     -3.944955      1.059258
  H      -2.428938     -5.291757      1.014454
  H      -3.913318     -5.901434      0.250586
  C      -3.972947      3.911373     -1.453992
  C      -4.065989      2.476298     -0.940472
  C      -5.387669      2.187462     -0.229201
  C      -5.536117      0.740670      0.238425
  N      -4.470751      0.290848      1.139262
  C      -4.510602      0.965270      2.431507
  C      -3.302181      0.566409      3.263402
  C      -3.187033     -0.956457      3.397147
  C      -3.328986     -1.748654      2.092466
  C      -2.033175     -1.749370      1.219191
  C      -0.909767     -2.695186      1.706677
  C       0.413926     -2.129478      1.126764
  C       0.000296     -0.898164      0.296625
  C      -1.280311     -0.426418      0.987513
  C      -4.538700     -1.149207      1.323866
  C      -9.343124      1.376215      6.383119
  C      -9.653670      1.180559      4.898310
  C      -9.618386     -0.279605      4.431614
  C      -8.225350     -0.898307      4.508283
  N      -8.191814     -2.305530      4.116610
  C      -8.564816     -2.511736      2.710340
  C      -8.136523     -3.910614      2.251484
  C      -8.142083     -4.870369      3.435485
  C      -7.057052     -4.480942      4.486063
  C      -7.563555     -4.850312      5.905662
  C      -6.624519     -4.507059      7.084086
  C      -6.994041     -5.488541      8.227798
  C      -8.191330     -6.302399      7.700736
  C      -7.974713     -6.306860      6.185086
  C      -6.915955     -2.932948      4.406725
  C      -3.580937     -2.246783     11.469287
  C      -3.433793     -3.734058     11.794658
  C      -2.556061     -4.512179     10.806974
  C      -3.143886     -4.558811      9.398876
  N      -2.321220     -5.300138      8.439155
  C      -2.369155     -6.743063      8.651551
  C      -1.378403     -7.429763      7.726654
  C      -1.604686     -7.053023      6.259695
  C      -1.771452     -5.528542      5.991456
  C      -0.415629     -4.774435      5.903407
  C      -0.506975     -3.250186      5.745189
  C       0.956134     -2.802969      5.823141
  C       1.604952     -3.759816      6.857138
  C       0.598416     -4.922514      7.058193
  C      -2.717214     -4.985061      7.076188
  H      -3.014417      4.098296     -1.958820
  H      -4.061582      4.633467     -0.627619
  H      -4.778027      4.130780     -2.172018
  H      -3.232077      2.268676     -0.251202
  H      -3.948133      1.768925     -1.779823
  H      -5.511302      2.882786      0.617796
  H      -6.228662      2.400382     -0.910453
  H      -6.535789      0.601842      0.712924
  H      -5.511870      0.080792     -0.644693
  H      -5.453632      0.710709      2.975295
  H      -4.512344      2.051960      2.273080
  H      -3.401760      0.992049      4.274155
  H      -2.403688      1.012907      2.822547
  H      -4.020734     -1.267181      4.039347
  H      -2.260479     -1.232428      3.923382
  H      -2.334980     -2.083608      0.210552
  H      -1.085516     -3.727928      1.381258
  H      -0.881813     -2.713633      2.805985
  H       1.086687     -1.825115      1.942253
  H       0.957091     -2.873443      0.528148
  H       0.779285     -0.124134      0.261626
  H      -0.220694     -1.189837     -0.743059
  H      -1.002877      0.025913      1.951645
  H      -1.866445      0.306596      0.420556
  H      -5.462869     -1.436188      1.881879
  H      -4.610004     -1.599773      0.324788
  H     -10.026855      0.782212      7.009217
  H      -8.315472      1.075018      6.634132
  H      -9.454486      2.430178      6.674844
  H     -10.653633      1.588756      4.683234
  H      -8.947597      1.772275      4.290202
  H      -9.987062     -0.325587      3.395190
  H     -10.309773     -0.885598      5.041837
  H      -7.527690     -0.294137      3.879857
  H      -7.852356     -0.839782      5.542509
  H      -9.654956     -2.400814      2.614503
  H      -8.098025     -1.736580      2.062102
  H      -8.805511     -4.265515      1.455049
  H      -7.124043     -3.877524      1.817825
  H      -8.025590     -5.905449      3.094404
  H      -9.121704     -4.825540      3.932464
  H      -8.478763     -4.240132      6.014079
  H      -5.578612     -4.645951      6.780965
  H      -6.731129     -3.458216      7.394852
  H      -7.222400     -4.970504      9.169105
  H      -6.147231     -6.161161      8.435000
  H      -9.137352     -5.788549      7.935826
  H      -8.248445     -7.310360      8.134634
  H      -8.860301     -6.627606      5.618286
  H      -7.151412     -6.999194      5.948568
  H      -6.544295     -2.543240      5.361601
  H      -6.147888     -2.676330      3.643439
  H      -4.103200     -2.082863     10.515103
  H      -4.155662     -1.726815     12.248816
  H      -2.595969     -1.759179     11.399787
  H      -4.431714     -4.203364     11.839405
  H      -3.002617     -3.841145     12.802290
  H      -1.552859     -4.056204     10.756108
  H      -2.418321     -5.534980     11.190386
  H      -3.237350     -3.531209      9.014868
  H      -4.177107     -4.974548      9.440787
  H      -3.401845     -7.126238      8.462465
  H      -2.124206     -6.966731      9.697995
  H      -0.359068     -7.170137      8.040965
  H      -1.475852     -8.521799      7.825367
  H      -2.534349     -7.538134      5.916435
  H      -0.780966     -7.468198      5.662185
  H       0.084403     -5.159454      4.995901
  H      -1.074742     -2.820209      6.586813
  H      -1.009088     -2.940371      4.819446
  H       1.432445     -2.926601      4.837615
  H       1.061754     -1.744694      6.098635
  H       1.794245     -3.246716      7.810175
  H       2.577036     -4.125224      6.498267
  H       1.095205     -5.902085      7.052234
  H       0.069648     -4.822807      8.014855
  H      -3.733590     -5.390429      6.853857
  H      -2.782256     -3.896200      6.992843
  N      -4.036639     -3.026581      5.286652
  H      -4.130512     -2.360558      6.056349
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073366654691
  N      -3.641755     -3.222471      2.349150
  C      -4.050927     -3.945563      1.124132
  C      -3.497057     -5.352530      1.110117
  N      -3.825033     -6.015830      2.384727
  C      -5.149495     -6.670055      2.386963
  C      -5.711986     -6.521495      3.789043
  N      -5.727421     -5.087851      4.118040
  Mo     -3.943496     -4.227630      4.038666
  N      -2.449908     -5.384928      4.656231
  C      -1.737070     -6.087276      3.572620
  C      -2.747439     -6.925067      2.819691
  H      -0.938434     -6.726897      3.964382
  H      -1.251201     -5.364294      2.896953
  H      -3.171683     -7.675002      3.500526
  H      -2.304114     -7.450993      1.957099
  H      -6.711648     -6.965622      3.845597
  H      -5.085421     -7.070698      4.512187
  H      -5.804330     -6.141851      1.680407
  H      -5.068041     -7.723307      2.068609
  H      -3.683627     -3.430600      0.227476
  H      -5.152350     -3.966956      1.045735
  H      -2.404464     -5.310589      1.016171
  H      -3.886060     -5.928105      0.252944
  C      -4.049540      3.891921     -1.488426
  C      -4.121199      2.456233     -0.973056
  C      -5.434735      2.151614     -0.253246
  C      -5.562463      0.703535      0.216361
  N      -4.487115      0.267773      1.112263
  C      -4.529087      0.943532      2.403593
  C      -3.311839      0.561053      3.230172
  C      -3.177166     -0.960094      3.366166
  C      -3.319165     -1.758174      2.064752
  C      -2.027645     -1.754756      1.185055
  C      -0.901451     -2.702189      1.662724
  C       0.418724     -2.134829      1.076596
  C       0.000243     -0.900106      0.253872
  C      -1.275913     -0.430899      0.954665
  C      -4.537728     -1.172692      1.299243
  C      -9.289097      1.349157      6.526273
  C      -9.573491      1.205442      5.030324
  C      -9.548554     -0.239373      4.517468
  C      -8.165381     -0.879145      4.599794
  N      -8.142649     -2.273153      4.162623
  C      -8.494161     -2.428234      2.744253
  C      -8.080752     -3.818594      2.247534
  C      -8.117185     -4.815032      3.400203
  C      -7.041139     -4.474896      4.476955
  C      -7.569709     -4.888355      5.875918
  C      -6.639911     -4.604676      7.077491
  C      -7.040488     -5.620947      8.179747
  C      -8.241192     -6.398040      7.606602
  C      -8.004745     -6.348217      6.094752
  C      -6.880393     -2.926803      4.454464
  C      -3.618988     -2.183027     11.443392
  C      -3.490961     -3.670321     11.777283
  C      -2.608039     -4.462041     10.804688
  C      -3.177986     -4.510343      9.389179
  N      -2.350299     -5.264642      8.444032
  C      -2.411848     -6.705585      8.665735
  C      -1.414621     -7.405926      7.758068
  C      -1.621079     -7.038672      6.285807
  C      -1.774142     -5.515146      6.004094
  C      -0.411854     -4.771710      5.924048
  C      -0.490602     -3.246733      5.766103
  C       0.974933     -2.810087      5.854677
  C       1.608526     -3.770569      6.894347
  C       0.594610     -4.928805      7.084532
  C      -2.727548     -4.955917      7.074353
  H      -3.096411      4.090619     -1.998969
  H      -4.142567      4.613536     -0.662117
  H      -4.861549      4.100393     -2.201874
  H      -3.280365      2.259890     -0.288945
  H      -3.999821      1.749598     -1.812523
  H      -5.561794      2.846180      0.593863
  H      -6.282549      2.353331     -0.929451
  H      -6.557896      0.552705      0.696249
  H      -5.534504      0.043048     -0.666181
  H      -5.466342      0.678176      2.952308
  H      -4.545099      2.029871      2.243403
  H      -3.411859      0.987212      4.240663
  H      -2.421142      1.017969      2.784317
  H      -4.001908     -1.279335      4.015812
  H      -2.243315     -1.223299      3.885804
  H      -2.334367     -2.084694      0.176523
  H      -1.079205     -3.734013      1.335506
  H      -0.866658     -2.723774      2.761680
  H       1.096595     -1.833918      1.889174
  H       0.957843     -2.876640      0.471697
  H       0.779159     -0.126089      0.217191
  H      -0.227303     -1.187611     -0.785582
  H      -0.992019      0.016771      1.918914
  H      -1.865316      0.304949      0.394917
  H      -5.456785     -1.469131      1.860590
  H      -4.607538     -1.625611      0.301056
  H      -9.992600      0.744895      7.119805
  H      -8.270542      1.026011      6.786862
  H      -9.392256      2.394665      6.849736
  H     -10.563631      1.634165      4.809815
  H      -8.848073      1.806460      4.454986
  H      -9.898003     -0.247061      3.473423
  H     -10.259269     -0.855105      5.094853
  H      -7.448216     -0.264196      4.004679
  H      -7.811579     -0.859352      5.642198
  H      -9.580539     -2.296160      2.633714
  H      -8.003756     -1.640480      2.129515
  H      -8.743687     -4.137944      1.431226
  H      -7.062015     -3.787755      1.828804
  H      -8.011643     -5.840322      3.027804
  H      -9.102734     -4.770806      3.885315
  H      -8.477166     -4.268956      5.996640
  H      -5.592792     -4.751153      6.782070
  H      -6.732285     -3.566205      7.425457
  H      -7.275945     -5.133396      9.135461
  H      -6.206326     -6.312732      8.374981
  H      -9.183541     -5.880879      7.849045
  H      -8.317177     -7.420851      8.001081
  H      -8.887118     -6.634632      5.505050
  H      -7.187707     -7.042492      5.842050
  H      -6.522607     -2.575200      5.429277
  H      -6.094079     -2.653533      3.715757
  H      -4.129593     -2.018210     10.483156
  H      -4.196310     -1.653249     12.214364
  H      -2.628215     -1.706212     11.381832
  H      -4.494050     -4.129296     11.811063
  H      -3.074151     -3.777059     12.790947
  H      -1.599956     -4.015909     10.764427
  H      -2.484892     -5.484091     11.194979
  H      -3.256270     -3.483782      8.999262
  H      -4.215820     -4.915477      9.419397
  H      -3.444926     -7.082493      8.466078
  H      -2.182071     -6.923915      9.716757
  H      -0.397205     -7.150658      8.082267
  H      -1.520420     -8.496505      7.864065
  H      -2.550018     -7.519928      5.935244
  H      -0.793200     -7.464201      5.701556
  H       0.089803     -5.160008      5.018750
  H      -1.060765     -2.813031      6.604297
  H      -0.984293     -2.932793      4.837338
  H       1.457859     -2.938541      4.872941
  H       1.086159     -1.752335      6.129929
  H       1.790104     -3.258851      7.849604
  H       2.582671     -4.140285      6.545610
  H       1.086636     -5.910731      7.077751
  H       0.060566     -4.830302      8.038329
  H      -3.744917     -5.353895      6.842856
  H      -2.782379     -3.867119      6.982850
  N      -4.028773     -3.012233      5.264575
  H      -4.126359     -2.340417      6.028757
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073652452603
  N      -3.658787     -3.211305      2.363564
  C      -4.066456     -3.925956      1.133029
  C      -3.512584     -5.332607      1.108918
  N      -3.839393     -6.005217      2.378711
  C      -5.164063     -6.658625      2.378106
  C      -5.724364     -6.521552      3.782230
  N      -5.738808     -5.090801      4.123288
  Mo     -3.954544     -4.229751      4.046437
  N      -2.458453     -5.391373      4.650341
  C      -1.748869     -6.085839      3.559549
  C      -2.761367     -6.918310      2.803988
  H      -0.948575     -6.727879      3.943897
  H      -1.265550     -5.357813      2.887486
  H      -3.184039     -7.672791      3.480757
  H      -2.320759     -7.438293      1.936406
  H      -6.724559     -6.964993      3.835504
  H      -5.097684     -7.077571      4.500083
  H      -5.819883     -6.124025      1.677233
  H      -5.083809     -7.709206      2.050792
  H      -3.698280     -3.404709      0.240342
  H      -5.167829     -3.946917      1.053621
  H      -2.420051     -5.290014      1.014599
  H      -3.902034     -5.901995      0.247805
  C      -3.972632      3.904961     -1.468624
  C      -4.065284      2.470267     -0.954034
  C      -5.388666      2.180173     -0.246514
  C      -5.535854      0.733805      0.222821
  N      -4.473003      0.287860      1.128654
  C      -4.519574      0.963393      2.420087
  C      -3.312299      0.569643      3.256113
  C      -3.191131     -0.952722      3.391312
  C      -3.327948     -1.747133      2.087373
  C      -2.030648     -1.746072      1.215951
  C      -0.910447     -2.698285      1.698933
  C       0.415929     -2.131031      1.126728
  C       0.006272     -0.895574      0.301004
  C      -1.273836     -0.423957      0.992776
  C      -4.537454     -1.152122      1.314891
  C      -9.346982      1.351829      6.434967
  C      -9.657654      1.171276      4.948270
  C      -9.619955     -0.283849      4.466301
  C      -8.226013     -0.901233      4.536819
  N      -8.190283     -2.304224      4.130367
  C      -8.561657     -2.496793      2.721802
  C      -8.129237     -3.889924      2.249238
  C      -8.136076     -4.862228      3.423137
  C      -7.054835     -4.481564      4.480704
  C      -7.567467     -4.861720      5.895361
  C      -6.632327     -4.530335      7.080601
  C      -7.003992     -5.525134      8.211970
  C      -8.205189     -6.326865      7.676025
  C      -7.984823     -6.319106      6.160960
  C      -6.913911     -2.933058      4.414678
  C      -3.567390     -2.207192     11.455654
  C      -3.436842     -3.695166     11.784818
  C      -2.563438     -4.484581     10.802332
  C      -3.147469     -4.530934      9.392682
  N      -2.328499     -5.283069      8.438176
  C      -2.388175     -6.724584      8.656508
  C      -1.398992     -7.422217      7.738111
  C      -1.617429     -7.050408      6.268667
  C      -1.773451     -5.526010      5.993061
  C      -0.412583     -4.781185      5.906261
  C      -0.493982     -3.255029      5.761651
  C       0.972348     -2.818060      5.838331
  C       1.619698     -3.790106      6.859206
  C       0.604526     -4.945878      7.055953
  C      -2.718350     -4.971022      7.072723
  H      -3.013036      4.092591     -1.971119
  H      -4.064323      4.627736     -0.643195
  H      -4.776096      4.122670     -2.188960
  H      -3.233215      2.264412     -0.262008
  H      -3.943863      1.762296     -1.792370
  H      -5.516096      2.876477      0.599093
  H      -6.227901      2.390657     -0.930669
  H      -6.537096      0.593457      0.693316
  H      -5.506505      0.072691     -0.659210
  H      -5.463406      0.705869      2.961071
  H      -4.524751      2.049908      2.260660
  H      -3.416782      0.995379      4.266330
  H      -2.414284      1.019677      2.818013
  H      -4.024672     -1.266142      4.032447
  H      -2.264420     -1.224279      3.919497
  H      -2.332118     -2.073443      0.205037
  H      -1.087672     -3.727717      1.363774
  H      -0.885457     -2.726561      2.797954
  H       1.085830     -1.830714      1.946094
  H       0.960824     -2.872685      0.526838
  H       0.787083     -0.123212      0.269941
  H      -0.214347     -1.182575     -0.740068
  H      -0.996112      0.022158      1.959615
  H      -1.857164      0.313908      0.429226
  H      -5.462357     -1.441234      1.870674
  H      -4.604551     -1.604007      0.316170
  H     -10.029500      0.750143      7.055002
  H      -8.318766      1.049619      6.682368
  H      -9.459925      2.402477      6.737781
  H     -10.658382      1.579934      4.737714
  H      -8.952754      1.770564      4.346264
  H      -9.988422     -0.319555      3.429409
  H     -10.310463     -0.897296      5.070013
  H      -7.528970     -0.289454      3.915291
  H      -7.853539     -0.853200      5.571760
  H      -9.651988     -2.387687      2.626106
  H      -8.096180     -1.713895      2.081962
  H      -8.795365     -4.237689      1.447284
  H      -7.115622     -3.850077      1.818771
  H      -8.016406     -5.893512      3.071668
  H      -9.117170     -4.824629      3.917791
  H      -8.481237     -4.249721      6.005331
  H      -5.585067     -4.663116      6.779789
  H      -6.742790     -3.485357      7.402808
  H      -7.227984     -5.018881      9.160726
  H      -6.159843     -6.204457      8.408253
  H      -9.148458     -5.809094      7.913631
  H      -8.269339     -7.338225      8.100925
  H      -8.870121     -6.631207      5.588926
  H      -7.163834     -7.012875      5.920905
  H      -6.542415     -2.551555      5.372904
  H      -6.146316     -2.669579      3.653351
  H      -4.083534     -2.040072     10.498706
  H      -4.140354     -1.679692     12.231387
  H      -2.577168     -1.729882     11.389763
  H      -4.439687     -4.154090     11.826766
  H      -3.010700     -3.804346     12.794369
  H      -1.555964     -4.038017     10.752913
  H      -2.436168     -5.507338     11.189523
  H      -3.230625     -3.503989      9.004593
  H      -4.184421     -4.937242      9.432976
  H      -3.423032     -7.100691      8.465067
  H      -2.148776     -6.945711      9.704784
  H      -0.379051     -7.168160      8.055011
  H      -1.504292     -8.513111      7.841194
  H      -2.548904     -7.531128      5.924166
  H      -0.794151     -7.473446      5.676161
  H       0.081386     -5.162029      4.993617
  H      -1.056110     -2.828839      6.608971
  H      -0.997072     -2.933397      4.840573
  H       1.443823     -2.933550      4.849543
  H       1.085553     -1.763530      6.124997
  H       1.820008     -3.287805      7.815663
  H       2.585993     -4.160624      6.490073
  H       1.093169     -5.929395      7.041272
  H       0.080092     -4.848731      8.015280
  H      -3.737075     -5.369795      6.849076
  H      -2.774991     -3.882070      6.984322
  N      -4.034811     -3.023423      5.281538
  H      -4.128624     -2.354675      6.048869
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073544694035
  N      -3.654900     -3.220989      2.367109
  C      -4.067118     -3.937154      1.138680
  C      -3.520274     -5.346627      1.116763
  N      -3.848021     -6.014744      2.388712
  C      -5.175944     -6.661611      2.392580
  C      -5.732100     -6.519013      3.797762
  N      -5.738759     -5.087401      4.135065
  Mo     -3.950803     -4.235034      4.052361
  N      -2.457728     -5.401577      4.654632
  C      -1.755125     -6.103651      3.564322
  C      -2.774102     -6.932586      2.813745
  H      -0.957995     -6.749443      3.949412
  H      -1.268644     -5.380833      2.889032
  H      -3.199170     -7.682849      3.493679
  H      -2.338716     -7.457358      1.946412
  H      -6.734277     -6.957590      3.854609
  H      -5.106234     -7.076315      4.515343
  H      -5.830785     -6.125148      1.692189
  H      -5.101691     -7.713248      2.067216
  H      -3.697286     -3.419925      0.244382
  H      -5.168636     -3.952852      1.060154
  H      -2.427760     -5.309666      1.020202
  H      -3.914230     -5.916034      0.257717
  C      -4.013028      3.887592     -1.473236
  C      -4.097413      2.453031     -0.956832
  C      -5.420103      2.155626     -0.250948
  C      -5.558627      0.709136      0.220543
  N      -4.494036      0.271352      1.128292
  C      -4.546662      0.947916      2.418936
  C      -3.338241      0.562388      3.257167
  C      -3.208652     -0.959016      3.394269
  C      -3.336028     -1.754395      2.090247
  C      -2.035977     -1.740292      1.223568
  C      -0.898561     -2.661325      1.726455
  C       0.418941     -2.074117      1.154091
  C      -0.011692     -0.859953      0.307682
  C      -1.306394     -0.405792      0.983961
  C      -4.548967     -1.168785      1.315836
  C      -9.295859      1.408082      6.368527
  C      -9.604311      1.214456      4.883002
  C      -9.578726     -0.246079      4.416830
  C      -8.190855     -0.875686      4.498569
  N      -8.167088     -2.283254      4.107739
  C      -8.534197     -2.487231      2.699560
  C      -8.113597     -3.889313      2.243038
  C      -8.133139     -4.849383      3.426757
  C      -7.051721     -4.467465      4.483954
  C      -7.568450     -4.832487      5.900832
  C      -6.639056     -4.481395      7.084944
  C      -7.007017     -5.465482      8.226728
  C      -8.201459     -6.281398      7.697073
  C      -7.978280     -6.289051      6.182388
  C      -6.897966     -2.920778      4.405013
  C      -3.576989     -2.294091     11.492083
  C      -3.424370     -3.782413     11.810021
  C      -2.546199     -4.552722     10.816660
  C      -3.137944     -4.595549      9.410063
  N      -2.313510     -5.326595      8.443859
  C      -2.350499     -6.770939      8.649430
  C      -1.357958     -7.446068      7.717875
  C      -1.590419     -7.062447      6.253681
  C      -1.768276     -5.537701      5.994641
  C      -0.418337     -4.772868      5.910962
  C      -0.521431     -3.248826      5.757615
  C       0.938151     -2.790853      5.838626
  C       1.592443     -3.745451      6.871242
  C       0.595101     -4.916883      7.066795
  C      -2.716702     -5.008269      7.083732
  H      -3.053607      4.080739     -1.974024
  H      -4.111126      4.610897     -0.649009
  H      -4.816371      4.099096     -2.195558
  H      -3.265154      2.253311     -0.263259
  H      -3.970345      1.744721     -1.794065
  H      -5.553472      2.852525      0.593266
  H      -6.259550      2.359436     -0.936879
  H      -6.559571      0.563033      0.690036
  H      -5.523899      0.046875     -0.660412
  H      -5.489706      0.685120      2.958798
  H      -4.558217      2.034219      2.258448
  H      -3.446537      0.988826      4.266674
  H      -2.442056      1.016792      2.819386
  H      -4.042439     -1.277167      4.032842
  H      -2.281952     -1.224662      3.925679
  H      -2.326272     -2.089369      0.216626
  H      -1.051800     -3.698962      1.405402
  H      -0.879771     -2.673236      2.826106
  H       1.076819     -1.747490      1.973158
  H       0.983573     -2.812571      0.568668
  H       0.752530     -0.071466      0.270172
  H      -0.219054     -1.166867     -0.730441
  H      -1.045033      0.061660      1.945398
  H      -1.901864      0.310077      0.404993
  H      -5.472548     -1.463530      1.871129
  H      -4.611864     -1.622049      0.317549
  H      -9.985396      0.819231      6.993117
  H      -8.271052      1.099249      6.621837
  H      -9.400065      2.462887      6.659832
  H     -10.600683      1.629991      4.665344
  H      -8.892346      1.800743      4.276524
  H      -9.944291     -0.289566      3.379181
  H     -10.276839     -0.846473      5.024904
  H      -7.485968     -0.277477      3.872415
  H      -7.821162     -0.819809      5.534104
  H      -9.623001     -2.368425      2.597885
  H      -8.058355     -1.715619      2.053618
  H      -8.780497     -4.239104      1.442609
  H      -7.098361     -3.863499      1.815320
  H      -8.021460     -5.885083      3.085980
  H      -9.115524     -4.798032      3.917597
  H      -8.485895     -4.224152      5.999714
  H      -5.590056     -4.610395      6.788513
  H      -6.757528     -3.433579      7.394872
  H      -7.237141     -4.949619      9.168829
  H      -6.158667     -6.136513      8.433346
  H      -9.148778     -5.767628      7.927129
  H      -8.259502     -7.288403      8.133072
  H      -8.860656     -6.612701      5.612264
  H      -7.152762     -6.980742      5.951510
  H      -6.528423     -2.533933      5.361818
  H      -6.123570     -2.670541      3.645949
  H      -4.099633     -2.127222     10.538628
  H      -4.153660     -1.780129     12.274159
  H      -2.593814     -1.802522     11.425049
  H      -4.420638     -4.255279     11.854678
  H      -2.990718     -3.892853     12.816213
  H      -1.544970     -4.092488     10.765020
  H      -2.403396     -5.576603     11.195193
  H      -3.238957     -3.566539      9.031720
  H      -4.168352     -5.018023      9.452936
  H      -3.381191     -7.160443      8.462098
  H      -2.100251     -6.998025      9.693863
  H      -0.339462     -7.181615      8.030902
  H      -1.448140     -8.539255      7.810641
  H      -2.517619     -7.551761      5.909851
  H      -0.765490     -7.468599      5.651595
  H       0.086206     -5.151094      5.003117
  H      -1.093005     -2.826230      6.600401
  H      -1.025239     -2.939563      4.832440
  H       1.416810     -2.908404      4.853445
  H       1.035461     -1.732581      6.117097
  H       1.775372     -3.233521      7.826190
  H       2.568320     -4.101901      6.513658
  H       1.099756     -5.892472      7.057946
  H       0.064389     -4.824513      8.023173
  H      -3.729733     -5.422027      6.862073
  H      -2.791948     -3.919709      7.006078
  N      -4.023056     -3.025175      5.284511
  H      -4.111951     -2.354283      6.050559
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073649243638
  N      -3.667049     -3.213383      2.365836
  C      -4.072288     -3.928175      1.134510
  C      -3.517704     -5.334632      1.111030
  N      -3.845077     -6.007604      2.380602
  C      -5.169454     -6.661613      2.379521
  C      -5.729368     -6.525862      3.783874
  N      -5.744972     -5.095169      4.124949
  Mo     -3.961593     -4.232605      4.048293
  N      -2.464120     -5.392565      4.652108
  C      -1.754863     -6.087879      3.561640
  C      -2.767273     -6.920630      2.806432
  H      -0.954842     -6.729977      3.946693
  H      -1.271090     -5.360477      2.889276
  H      -3.190045     -7.674744      3.483551
  H      -2.326691     -7.441061      1.939102
  H      -6.729054     -6.970357      3.837485
  H      -5.101822     -7.081476      4.501295
  H      -5.825595     -6.126729      1.679146
  H      -5.088764     -7.711907      2.051409
  H      -3.702605     -3.406671      0.242547
  H      -5.173492     -3.949528      1.052993
  H      -2.425095     -5.291365      1.017599
  H      -3.906077     -5.904255      0.249590
  C      -3.961751      3.912466     -1.452860
  C      -4.059158      2.477410     -0.940141
  C      -5.380097      2.193217     -0.225667
  C      -5.532609      0.746777      0.241747
  N      -4.467357      0.293156      1.140824
  C      -4.503300      0.966678      2.433623
  C      -3.294597      0.563863      3.263081
  C      -3.183317     -0.959423      3.395466
  C      -3.329682     -1.750562      2.090634
  C      -2.035143     -1.755863      1.215504
  C      -0.916506     -2.709396      1.699565
  C       0.410460     -2.147143      1.123947
  C       0.002790     -0.913435      0.294616
  C      -1.275601     -0.436379      0.985914
  C      -4.539002     -1.146837      1.324352
  C      -9.341864      1.363206      6.406269
  C      -9.653750      1.175208      4.920739
  C      -9.618725     -0.282550      4.446558
  C      -8.225844     -0.901977      4.519852
  N      -8.192816     -2.307053      4.120647
  C      -8.563408     -2.505334      2.712577
  C      -8.134033     -3.901455      2.246399
  C      -8.143104     -4.868527      3.424462
  C      -7.061035     -4.485479      4.480669
  C      -7.572044     -4.861436      5.896833
  C      -6.638272     -4.519473      7.080296
  C      -7.002505     -5.512439      8.215649
  C      -8.199751     -6.323000      7.684255
  C      -7.981258     -6.319947      6.168898
  C      -6.918124     -2.937340      4.409983
  C      -3.570254     -2.226260     11.464294
  C      -3.427342     -3.713247     11.792809
  C      -2.552664     -4.496060     10.806193
  C      -3.143212     -4.546581      9.399398
  N      -2.322048     -5.290036      8.440041
  C      -2.367534     -6.732502      8.656560
  C      -1.377358     -7.420162      7.731706
  C      -1.605625     -7.046821      6.264150
  C      -1.775109     -5.523179      5.992984
  C      -0.420683     -4.766621      5.904029
  C      -0.514076     -3.242452      5.746387
  C       0.948991     -2.794232      5.820350
  C       1.601467     -3.751292      6.852054
  C       0.594590     -4.912916      7.057739
  C      -2.721554     -4.979700      7.077004
  H      -3.003872      4.095917     -1.960173
  H      -4.045248      4.634326     -0.625756
  H      -4.767887      4.135601     -2.168541
  H      -3.224331      2.265910     -0.253170
  H      -3.946301      1.770214     -1.780325
  H      -5.498987      2.888655      0.621895
  H      -6.222011      2.409541     -0.904695
  H      -6.532021      0.610980      0.717628
  H      -5.511723      0.087207     -0.641685
  H      -5.446049      0.714184      2.978822
  H      -4.502342      2.053493      2.276169
  H      -3.391367      0.988925      4.274351
  H      -2.395672      1.008330      2.821065
  H      -4.016779     -1.268223      4.038898
  H      -2.256607     -1.238040      3.920077
  H      -2.340168     -2.086340      0.206623
  H      -1.096839     -3.739446      1.367869
  H      -0.890018     -2.734401      2.798742
  H       1.081910     -1.845653      1.941604
  H       0.952982     -2.892055      0.525948
  H       0.785377     -0.143009      0.260209
  H      -0.219509     -1.203339     -0.745300
  H      -0.995960      0.013226      1.950643
  H      -1.857924      0.300396      0.419958
  H      -5.463146     -1.431725      1.883540
  H      -4.612945     -1.596110      0.324977
  H     -10.024833      0.765784      7.029932
  H      -8.313910      1.060846      6.654589
  H      -9.453118      2.415606      6.703587
  H     -10.653938      1.584368      4.708586
  H      -8.948234      1.770112      4.315115
  H      -9.987720     -0.323215      3.410013
  H     -10.310017     -0.891558      5.053866
  H      -7.527870     -0.294775      3.894649
  H      -7.852881     -0.849213      5.554382
  H      -9.653405     -2.394022      2.615413
  H      -8.095598     -1.726441      2.069570
  H      -8.800807     -4.251348      1.445907
  H      -7.120314     -3.865695      1.815863
  H      -8.025544     -5.901356      3.077180
  H      -9.124267     -4.826828      3.918656
  H      -8.488988     -4.253741      6.003948
  H      -5.590177     -4.646033      6.779369
  H      -6.755910     -3.474108      7.398715
  H      -7.228107     -5.004138      9.162921
  H      -6.154160     -6.186098      8.413089
  H      -9.145660     -5.809662      7.921033
  H      -8.257664     -7.333045      8.113182
  H      -8.865519     -6.639165      5.599159
  H      -7.156695     -7.010149      5.930547
  H      -6.548094     -2.553402      5.367799
  H      -6.148062     -2.677448      3.649826
  H      -4.091062     -2.062819     10.509235
  H      -4.144289     -1.703148     12.242211
  H      -2.583914     -1.741451     11.394751
  H      -4.426567     -4.179585     11.839388
  H      -2.995749     -3.819345     12.800369
  H      -1.548876     -4.041814     10.751995
  H      -2.415836     -5.517793     11.192769
  H      -3.237716     -3.520071      9.012730
  H      -4.176152     -4.962620      9.444418
  H      -3.399996     -7.117643      8.470433
  H      -2.120255     -6.953047      9.703106
  H      -0.357966     -7.158726      8.044169
  H      -1.473495     -8.512080      7.832876
  H      -2.534830     -7.534089      5.922678
  H      -0.781767     -7.461922      5.666752
  H       0.079563     -5.150700      4.996245
  H      -1.079670     -2.813328      6.589892
  H      -1.019208     -2.932585      4.822249
  H       1.422586     -2.916769      4.833407
  H       1.054640     -1.736099      6.096345
  H       1.795532     -3.238143      7.804081
  H       2.571569     -4.117788      6.488954
  H       1.090473     -5.892955      7.053665
  H       0.067141     -4.810020      8.014798
  H      -3.737061     -5.388791      6.857250
  H      -2.790006     -3.891320      6.990841
  N      -4.043526     -3.026240      5.283234
  H      -4.138457     -2.357647      6.050571
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073560618557
  N      -3.643105     -3.215363      2.365878
  C      -4.058556     -3.927264      1.136456
  C      -3.507929     -5.335232      1.108539
  N      -3.832643     -6.008579      2.378601
  C      -5.158204     -6.660547      2.379540
  C      -5.718072     -6.521355      3.783689
  N      -5.729100     -5.090370      4.123788
  Mo     -3.942621     -4.234331      4.047757
  N      -2.450539     -5.401045      4.651126
  C      -1.741173     -6.093599      3.558800
  C      -2.754676     -6.923243      2.801224
  H      -0.941675     -6.737315      3.941570
  H      -1.257268     -5.364374      2.888461
  H      -3.177432     -7.679244      3.476246
  H      -2.314783     -7.441282      1.932124
  H      -6.719283     -6.962538      3.837574
  H      -5.092549     -7.078375      4.501742
  H      -5.813688     -6.126131      1.678247
  H      -5.079234     -7.711609      2.053393
  H      -3.693700     -3.405797      0.242573
  H      -5.160345     -3.945514      1.062507
  H      -2.415632     -5.294935      1.010884
  H      -3.901399     -5.902635      0.247943
  C      -4.041419      3.912203     -1.441723
  C      -4.114428      2.474379     -0.932669
  C      -5.433881      2.163570     -0.226516
  C      -5.562015      0.713369      0.236525
  N      -4.493046      0.277161      1.139873
  C      -4.547407      0.947349      2.433765
  C      -3.334889      0.565696      3.267813
  C      -3.195273     -0.955513      3.397896
  C      -3.324549     -1.747996      2.091931
  C      -2.027254     -1.733410      1.220439
  C      -0.900053     -2.679693      1.698612
  C       0.422054     -2.100365      1.128816
  C       0.003276     -0.864088      0.308897
  C      -1.279786     -0.404889      1.003570
  C      -4.540110     -1.164201      1.320673
  C      -9.324776      1.374290      6.397344
  C      -9.635192      1.185058      4.911663
  C      -9.600389     -0.273164      4.438886
  C      -8.207629     -0.892810      4.513471
  N      -8.174487     -2.298259      4.115340
  C      -8.545283     -2.497893      2.707572
  C      -8.116227     -3.894690      2.243051
  C      -8.125509     -4.860394      3.422265
  C      -7.043784     -4.476494      4.478197
  C      -7.558027     -4.850061      5.893962
  C      -6.620389     -4.523462      7.078799
  C      -7.001573     -5.511950      8.212649
  C      -8.207354     -6.307056      7.676924
  C      -7.985323     -6.304011      6.162116
  C      -6.899899     -2.928429      4.404577
  C      -3.545982     -2.186279     11.444511
  C      -3.447316     -3.676571     11.774295
  C      -2.579592     -4.482874     10.800207
  C      -3.152175     -4.520863      9.385588
  N      -2.335785     -5.284132      8.437770
  C      -2.412170     -6.724249      8.659228
  C      -1.424478     -7.434588      7.749099
  C      -1.629940     -7.065106      6.277247
  C      -1.769413     -5.540004      5.995619
  C      -0.400867     -4.808925      5.909259
  C      -0.467926     -3.281633      5.768935
  C       1.001918     -2.857784      5.847614
  C       1.638672     -3.835847      6.868853
  C       0.617348     -4.987889      7.056415
  C      -2.713052     -4.970347      7.069151
  H      -3.084179      4.115094     -1.942813
  H      -4.143654      4.630399     -0.613526
  H      -4.847390      4.121558     -2.161739
  H      -3.279706      2.277394     -0.241266
  H      -3.983249      1.771341     -1.773685
  H      -5.570641      2.854460      0.622089
  H      -6.275804      2.365802     -0.909871
  H      -6.561062      0.558118      0.707143
  H      -5.524748      0.056431     -0.648331
  H      -5.487717      0.676182      2.974305
  H      -4.566241      2.034293      2.278182
  H      -3.443719      0.986739      4.279538
  H      -2.442768      1.028036      2.830597
  H      -4.023931     -1.280842      4.039448
  H      -2.264632     -1.217465      3.923801
  H      -2.326218     -2.057704      0.207845
  H      -1.069900     -3.708922      1.359258
  H      -0.874396     -2.712567      2.797408
  H       1.089705     -1.798987      1.949667
  H       0.972327     -2.835230      0.525483
  H       0.778530     -0.086025      0.281119
  H      -0.215859     -1.147873     -0.733388
  H      -1.004460      0.038140      1.972412
  H      -1.868440      0.331907      0.444208
  H      -5.461870     -1.466321      1.874621
  H      -4.601247     -1.613549      0.320261
  H     -10.008954      0.778034      7.020804
  H      -8.297336      1.071398      6.647160
  H      -9.435571      2.427067      6.693524
  H     -10.634950      1.594567      4.698142
  H      -8.928771      1.779035      4.306170
  H      -9.968750     -0.314689      3.402169
  H     -10.292193     -0.881407      5.046372
  H      -7.509406     -0.286068      3.888341
  H      -7.835380     -0.839192      5.548221
  H      -9.635246     -2.386450      2.610470
  H      -8.077343     -1.719711      2.063807
  H      -8.783007     -4.245375      1.442905
  H      -7.102480     -3.859833      1.812558
  H      -8.007948     -5.893815      3.076301
  H      -9.106632     -4.818119      3.916476
  H      -8.467301     -4.231332      6.003415
  H      -5.573969     -4.666139      6.779229
  H      -6.722258     -3.476740      7.398201
  H      -7.224141     -5.000838      9.159132
  H      -6.162729     -6.196452      8.413061
  H      -9.147583     -5.782834      7.912427
  H      -8.278484     -7.317090      8.103895
  H      -8.872009     -6.611554      5.589749
  H      -7.168337     -7.003307      5.924281
  H      -6.528761     -2.542777      5.361244
  H      -6.130567     -2.670300      3.643072
  H      -4.049953     -2.008862     10.482962
  H      -4.115732     -1.647997     12.215207
  H      -2.546205     -1.728075     11.387691
  H      -4.459222     -4.115980     11.806332
  H      -3.033386     -3.794174     12.787968
  H      -1.564046     -4.054064     10.758769
  H      -2.473489     -5.507045     11.190047
  H      -3.217309     -3.492769      8.997195
  H      -4.195204     -4.912285      9.416832
  H      -3.449518     -7.090336      8.462251
  H      -2.181748     -6.945054      9.709622
  H      -0.403867     -7.190111      8.071449
  H      -1.541520     -8.524028      7.854993
  H      -2.563697     -7.537933      5.928011
  H      -0.806794     -7.498207      5.692037
  H       0.087125     -5.191763      4.994179
  H      -1.026413     -2.852868      6.617437
  H      -0.967777     -2.953132      4.848688
  H       1.473626     -2.977786      4.859403
  H       1.124296     -1.804289      6.134424
  H       1.835130     -3.337059      7.827985
  H       2.605797     -4.209341      6.504873
  H       1.101364     -5.973456      7.032291
  H       0.095083     -4.896805      8.017378
  H      -3.735972     -5.355471      6.840275
  H      -2.754590     -3.880804      6.978343
  N      -4.019654     -3.029502      5.284532
  H      -4.112532     -2.362266      6.053312
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073660774904
  N      -3.663778     -3.209891      2.365552
  C      -4.072330     -3.925084      1.135607
  C      -3.518068     -5.331615      1.111185
  N      -3.842638     -6.003991      2.381711
  C      -5.167041     -6.658025      2.383486
  C      -5.725023     -6.520978      3.788529
  N      -5.739457     -5.090107      4.128961
  Mo     -3.955695     -4.228406      4.049091
  N      -2.457823     -5.389053      4.650573
  C      -1.750055     -6.084133      3.559022
  C      -2.763748     -6.916821      2.805370
  H      -0.949358     -6.726189      3.942634
  H      -1.267579     -5.356546      2.885868
  H      -3.185153     -7.671213      3.483020
  H      -2.324627     -7.436921      1.937109
  H      -6.724947     -6.964847      3.843689
  H      -5.096941     -7.076601      4.505458
  H      -5.824290     -6.123899      1.683583
  H      -5.086838     -7.708652      2.056282
  H      -3.705144     -3.403899      0.242465
  H      -5.173768     -3.946424      1.057193
  H      -2.425699     -5.288674      1.015176
  H      -3.908665     -5.901420      0.250868
  C      -3.975734      3.898205     -1.479990
  C      -4.069854      2.464758     -0.962187
  C      -5.392651      2.178251     -0.252063
  C      -5.541051      0.733231      0.220966
  N      -4.477891      0.288326      1.126903
  C      -4.524097      0.965844      2.417308
  C      -3.317382      0.572446      3.254242
  C      -3.197951     -0.949831      3.391821
  C      -3.333541     -1.745576      2.088718
  C      -2.035058     -1.743830      1.219189
  C      -0.912859     -2.690643      1.708724
  C       0.414183     -2.117531      1.144222
  C       0.002720     -0.889153      0.309196
  C      -1.282767     -0.419708      0.992441
  C      -4.542685     -1.151378      1.315092
  C      -9.338514      1.366276      6.414065
  C      -9.651873      1.178765      4.928782
  C      -9.615822     -0.278707      4.453817
  C      -8.222306     -0.896892      4.525830
  N      -8.188055     -2.301419      4.124786
  C      -8.557643     -2.498089      2.716236
  C      -8.125586     -3.892699      2.248089
  C      -8.135625     -4.861998      3.424355
  C      -7.055807     -4.479733      4.482973
  C      -7.570386     -4.857503      5.897422
  C      -6.639360     -4.518056      7.084128
  C      -7.001877     -5.517644      8.214110
  C      -8.201770     -6.322538      7.680774
  C      -7.982443     -6.315949      6.165563
  C      -6.913330     -2.931444      4.414230
  C      -3.555835     -2.226910     11.468346
  C      -3.427772     -3.716193     11.792585
  C      -2.556696     -4.503979     10.806655
  C      -3.142854     -4.545584      9.397699
  N      -2.324747     -5.293419      8.439084
  C      -2.381410     -6.735778      8.652790
  C      -1.392655     -7.428554      7.730242
  C      -1.613827     -7.051610      6.262529
  C      -1.772390     -5.526499      5.992803
  C      -0.412416     -4.779609      5.908222
  C      -0.495098     -3.253361      5.765007
  C       0.970739     -2.814984      5.843779
  C       1.618113     -3.787780      6.863896
  C       0.603774     -4.944476      7.058743
  C      -2.717441     -4.977432      7.075373
  H      -3.016520      4.083296     -1.984170
  H      -4.065217      4.622877     -0.655985
  H      -4.779826      4.115603     -2.199719
  H      -3.237089      2.259060     -0.270963
  H      -3.950861      1.754822     -1.799213
  H      -5.517921      2.876806      0.592014
  H      -6.232569      2.388174     -0.935557
  H      -6.541983      0.595094      0.692894
  H      -5.513234      0.069939     -0.659467
  H      -5.468174      0.709784      2.958529
  H      -4.528447      2.052126      2.256290
  H      -3.421806      0.999878      4.263744
  H      -2.418778      1.020853      2.815528
  H      -4.032876     -1.261373      4.031990
  H      -2.272322     -1.221556      3.921874
  H      -2.333719     -2.076314      0.209134
  H      -1.083349     -3.720812      1.372324
  H      -0.894244     -2.719144      2.807873
  H       1.075112     -1.808158      1.967549
  H       0.969109     -2.858537      0.552796
  H       0.779989     -0.113262      0.277085
  H      -0.211759     -1.183467     -0.731139
  H      -1.011425      0.032817      1.958138
  H      -1.866671      0.312602      0.422274
  H      -5.467691     -1.439449      1.871202
  H      -4.609611     -1.604695      0.317021
  H     -10.020274      0.767938      7.038164
  H      -8.310030      1.064623      6.661018
  H      -9.450321      2.418421      6.712064
  H     -10.652718      1.586988      4.717936
  H      -8.947635      1.774715      4.322700
  H      -9.985499     -0.319150      3.417516
  H     -10.306109     -0.888698      5.061266
  H      -7.525205     -0.288235      3.901208
  H      -7.849073     -0.845066      5.560308
  H      -9.647800     -2.388587      2.618740
  H      -8.090945     -1.717321      2.074727
  H      -8.790427     -4.241866      1.445678
  H      -7.111082     -3.854788      1.819567
  H      -8.016277     -5.894149      3.075449
  H      -9.117637     -4.822259      3.917016
  H      -8.486892     -4.248960      6.003198
  H      -5.590251     -4.638713      6.784792
  H      -6.762112     -3.474741      7.407322
  H      -7.223178     -5.015357      9.165617
  H      -6.154221     -6.194476      8.404027
  H      -9.145920     -5.806448      7.918662
  H      -8.263227     -7.333537      8.106961
  H      -8.866928     -6.631850      5.594358
  H      -7.159222     -7.007349      5.926015
  H      -6.544291     -2.548526      5.372815
  H      -6.142782     -2.670414      3.655005
  H      -4.071971     -2.055681     10.512131
  H      -4.127584     -1.700933     12.246015
  H      -2.564798     -1.751129     11.403584
  H      -4.431419     -4.173424     11.834076
  H      -3.000859     -3.829399     12.801356
  H      -1.548780     -4.058408     10.757016
  H      -2.430061     -5.527930     11.190823
  H      -3.227272     -3.517224      9.013616
  H      -4.179459     -4.952745      9.438095
  H      -3.415915     -7.113311      8.462203
  H      -2.139518     -6.959940      9.699836
  H      -0.372578     -7.174082      8.046413
  H      -1.496109     -8.519985      7.829496
  H      -2.545112     -7.532305      5.917502
  H      -0.790826     -7.471318      5.667235
  H       0.083024     -5.159001      4.995787
  H      -1.058374     -2.828653      6.612319
  H      -0.997608     -2.931255      4.843724
  H       1.443421     -2.928574      4.855326
  H       1.082545     -1.760792      6.132136
  H       1.817683     -3.286497      7.821067
  H       2.584833     -4.157338      6.494894
  H       1.093402     -5.927523      7.043646
  H       0.078444     -4.848509      8.017705
  H      -3.735560     -5.377672      6.851637
  H      -2.776685     -3.888331      6.991060
  N      -4.034343     -3.021357      5.283539
  H      -4.126960     -2.350545      6.049214
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073622775830
  N      -3.655854     -3.221947      2.363073
  C      -4.053362     -3.935628      1.128527
  C      -3.502544     -5.343682      1.108471
  N      -3.840892     -6.016239      2.375312
  C      -5.168165     -6.664171      2.365891
  C      -5.734510     -6.528763      3.767744
  N      -5.746372     -5.098618      4.111353
  Mo     -3.959659     -4.242063      4.043099
  N      -2.468904     -5.406911      4.653746
  C      -1.757698     -6.106787      3.567444
  C      -2.770120     -6.934717      2.807141
  H      -0.962964     -6.752771      3.957044
  H      -1.266383     -5.382427      2.897364
  H      -3.200457     -7.686439      3.482157
  H      -2.327503     -7.457664      1.942354
  H      -6.736146     -6.969412      3.815495
  H      -5.112819     -7.088199      4.487275
  H      -5.818279     -6.124733      1.663387
  H      -5.090580     -7.714116      2.035947
  H      -3.675266     -3.415061      0.239552
  H      -5.153973     -3.953861      1.038562
  H      -2.409193     -5.303627      1.022848
  H      -3.886426     -5.911784      0.244000
  C      -3.993884      3.917928     -1.425030
  C      -4.081826      2.479467     -0.920309
  C      -5.403286      2.180595     -0.212946
  C      -5.545109      0.730685      0.247093
  N      -4.479775      0.282400      1.148727
  C      -4.528512      0.948620      2.444837
  C      -3.319537      0.553539      3.277402
  C      -3.192831     -0.969272      3.402075
  C      -3.327760     -1.756301      2.093316
  C      -2.029720     -1.750715      1.222944
  C      -0.908568     -2.701384      1.707795
  C       0.419332     -2.126315      1.147503
  C       0.009091     -0.894959      0.316377
  C      -1.275772     -0.426638      1.001422
  C      -4.539122     -1.159015      1.324850
  C      -9.307194      1.374622      6.400523
  C      -9.630549      1.184703      4.917679
  C      -9.603102     -0.274046      4.446057
  C      -8.211871     -0.897946      4.511640
  N      -8.186014     -2.303483      4.113422
  C      -8.563593     -2.501011      2.707102
  C      -8.138221     -3.897463      2.238452
  C      -8.145921     -4.865711      3.415605
  C      -7.060268     -4.485793      4.469325
  C      -7.568676     -4.859206      5.887189
  C      -6.632198     -4.514235      7.068278
  C      -6.982042     -5.515582      8.200596
  C      -8.187459     -6.319473      7.678953
  C      -7.978975     -6.316976      6.162214
  C      -6.912335     -2.938258      4.397513
  C      -3.564132     -2.197435     11.449886
  C      -3.423858     -3.683087     11.785299
  C      -2.551993     -4.472450     10.801669
  C      -3.144632     -4.530155      9.396113
  N      -2.327327     -5.283037      8.440810
  C      -2.378789     -6.724005      8.665918
  C      -1.391397     -7.421112      7.745048
  C      -1.617186     -7.054900      6.275221
  C      -1.781728     -5.532194      5.995694
  C      -0.425444     -4.779480      5.903314
  C      -0.514501     -3.255197      5.744137
  C       0.950757     -2.812207      5.810409
  C       1.607016     -3.774188      6.835785
  C       0.591588     -4.925777      7.054889
  C      -2.726928     -4.979946      7.076209
  H      -3.035800      4.111543     -1.928132
  H      -4.085815      4.634775     -0.594468
  H      -4.799332      4.138500     -2.142289
  H      -3.248250      2.270985     -0.230869
  H      -3.959573      1.777709     -1.763741
  H      -5.531703      2.870919      0.637391
  H      -6.244128      2.392978     -0.894525
  H      -6.545275      0.583742      0.718049
  H      -5.514599      0.075565     -0.639377
  H      -5.471056      0.683588      2.984435
  H      -4.537872      2.036219      2.293297
  H      -3.425305      0.971901      4.290568
  H      -2.423454      1.009940      2.842151
  H      -4.024865     -1.289787      4.041817
  H      -2.264705     -1.240734      3.928009
  H      -2.329337     -2.078954      0.211741
  H      -1.079922     -3.729150      1.364336
  H      -0.890838     -2.737167      2.806807
  H       1.078999     -1.819870      1.972920
  H       0.975099     -2.865284      0.554316
  H       0.787109     -0.119696      0.286671
  H      -0.205777     -1.185719     -0.724874
  H      -1.003671      0.021787      1.968770
  H      -1.858718      0.308675      0.434157
  H      -5.462936     -1.454782      1.878909
  H      -4.604933     -1.603673      0.322948
  H      -9.986978      0.780081      7.030385
  H      -8.278197      1.069979      6.641606
  H      -9.413468      2.427849      6.696704
  H     -10.631120      1.596216      4.711992
  H      -8.927777      1.776479      4.305841
  H      -9.978946     -0.315490      3.412009
  H     -10.292353     -0.879731      5.058972
  H      -7.515451     -0.293769      3.881705
  H      -7.832614     -0.845565      5.543885
  H      -9.653907     -2.388257      2.615090
  H      -8.097842     -1.722662      2.061966
  H      -8.807936     -4.245265      1.439503
  H      -7.125656     -3.863098      1.805154
  H      -8.031384     -5.898371      3.066949
  H      -9.125746     -4.822539      3.912337
  H      -8.485010     -4.250803      5.994940
  H      -5.583933     -4.627764      6.763006
  H      -6.760199     -3.471714      7.392006
  H      -7.192316     -5.015153      9.155584
  H      -6.132443     -6.193057      8.379538
  H      -9.128744     -5.800748      7.922502
  H      -8.247598     -7.329252      8.108216
  H      -8.867488     -6.634084      5.597915
  H      -7.157837     -7.009479      5.919081
  H      -6.536968     -2.555446      5.353736
  H      -6.144553     -2.681452      3.634019
  H      -4.084537     -2.037480     10.493973
  H      -4.137246     -1.669654     12.225303
  H      -2.576880     -1.714812     11.378297
  H      -4.423925     -4.147297     11.835345
  H      -2.991343     -3.785080     12.792915
  H      -1.547584     -4.020128     10.743528
  H      -2.416181     -5.492342     11.193515
  H      -3.235977     -3.506028      9.002360
  H      -4.178902     -4.942226      9.445420
  H      -3.412983     -7.105628      8.482077
  H      -2.132265     -6.939464      9.713692
  H      -0.371176     -7.162434      8.056781
  H      -1.492457     -8.512031      7.851933
  H      -2.547727     -7.541049      5.935768
  H      -0.794286     -7.475743      5.680452
  H       0.072559     -5.166217      4.995435
  H      -1.074826     -2.823220      6.589641
  H      -1.022610     -2.944204      4.821865
  H       1.417896     -2.933036      4.820273
  H       1.061432     -1.755197      6.088801
  H       1.818477     -3.262227      7.784660
  H       2.568624     -4.150552      6.460382
  H       1.078941     -5.910074      7.057723
  H       0.067628     -4.810106      8.012486
  H      -3.743463     -5.388180      6.859331
  H      -2.792795     -3.891989      6.983137
  N      -4.042394     -3.034669      5.276971
  H      -4.137136     -2.362326      6.041035
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073664634857
  N      -3.664702     -3.213614      2.365390
  C      -4.072640     -3.927757      1.134707
  C      -3.519090     -5.334620      1.110054
  N      -3.844937     -6.007471      2.380063
  C      -5.169834     -6.660508      2.380574
  C      -5.728468     -6.524160      3.785412
  N      -5.742101     -5.093515      4.126874
  Mo     -3.957813     -4.232884      4.048133
  N      -2.461001     -5.394360      4.650157
  C      -1.753177     -6.089971      3.558953
  C      -2.767063     -6.921411      2.804144
  H      -0.953498     -6.732989      3.943080
  H      -1.269285     -5.362763      2.886440
  H      -3.189597     -7.675764      3.481129
  H      -2.327761     -7.441489      1.935954
  H      -6.728681     -6.967410      3.839685
  H      -5.101148     -7.080752      4.502252
  H      -5.826298     -6.125312      1.680743
  H      -5.090238     -7.710935      2.052579
  H      -3.704331     -3.406297      0.242182
  H      -5.174038     -3.948401      1.055381
  H      -2.426631     -5.292222      1.014846
  H      -3.909388     -5.903791      0.249180
  C      -3.973739      3.904327     -1.463749
  C      -4.067756      2.469383     -0.950084
  C      -5.390925      2.180435     -0.241657
  C      -5.539167      0.734041      0.227236
  N      -4.476568      0.286987      1.132783
  C      -4.524084      0.961063      2.424927
  C      -3.317690      0.566165      3.261570
  C      -3.197450     -0.956406      3.395271
  C      -3.332873     -1.749481      2.090452
  C      -2.033673     -1.748680      1.221829
  C      -0.914820     -2.700478      1.709758
  C       0.415075     -2.128090      1.151376
  C       0.008190     -0.897587      0.317423
  C      -1.277214     -0.426159      0.999422
  C      -4.541314     -1.153194      1.317201
  C      -9.326723      1.371725      6.406836
  C      -9.643707      1.181644      4.922642
  C      -9.611036     -0.276868      4.450630
  C      -8.218453     -0.897322      4.521232
  N      -8.187332     -2.302585      4.122539
  C      -8.559273     -2.500733      2.714796
  C      -8.129574     -3.896407      2.247756
  C      -8.139281     -4.864388      3.425113
  C      -7.057647     -4.482193      4.482006
  C      -7.570464     -4.857698      5.897746
  C      -6.638063     -4.515393      7.082893
  C      -6.993990     -5.517275      8.212857
  C      -8.196954     -6.320645      7.684667
  C      -7.982206     -6.315769      6.168821
  C      -6.913240     -2.934214      4.411160
  C      -3.564434     -2.225545     11.462944
  C      -3.429622     -3.713700     11.789654
  C      -2.556497     -4.499510     10.803983
  C      -3.144002     -4.545586      9.395725
  N      -2.324290     -5.292242      8.437599
  C      -2.376002     -6.734473      8.653546
  C      -1.385352     -7.425326      7.731553
  C      -1.607927     -7.051023      6.263320
  C      -1.773183     -5.526914      5.991427
  C      -0.417320     -4.772941      5.903138
  C      -0.509019     -3.247574      5.756139
  C       0.954537     -2.800685      5.829818
  C       1.610748     -3.768413      6.849324
  C       0.601759     -4.928430      7.052224
  C      -2.719616     -4.980001      7.073832
  H      -3.014266      4.091129     -1.966813
  H      -4.063936      4.626635     -0.637742
  H      -4.777450      4.123542     -2.183358
  H      -3.235398      2.261955     -0.258890
  H      -3.947974      1.761872     -1.789054
  H      -5.517005      2.876602      0.604274
  H      -6.230460      2.391993     -0.925121
  H      -6.540400      0.594197      0.698041
  H      -5.510427      0.073231     -0.655036
  H      -5.468388      0.702988      2.964843
  H      -4.528985      2.047770      2.266796
  H      -3.423035      0.990825      4.272150
  H      -2.419117      1.016320      2.824703
  H      -4.032175     -1.269813      4.034864
  H      -2.271588     -1.228898      3.924581
  H      -2.332520     -2.077475      0.210642
  H      -1.087001     -3.728533      1.367709
  H      -0.899184     -2.734602      2.808801
  H       1.073106     -1.820932      1.977864
  H       0.971400     -2.868666      0.560733
  H       0.787415     -0.123550      0.287779
  H      -0.205297     -1.189863     -0.723707
  H      -1.006083      0.023353      1.966543
  H      -1.858050      0.309149      0.430005
  H      -5.466791     -1.442670      1.871816
  H      -4.607366     -1.603887      0.317889
  H     -10.007935      0.775646      7.033697
  H      -8.298117      1.069057      6.652046
  H      -9.436315      2.424636      6.702951
  H     -10.644367      1.591024      4.713162
  H      -8.939858      1.775205      4.313770
  H      -9.982812     -0.318827      3.415135
  H     -10.301167     -0.884440      5.060678
  H      -7.521332     -0.290999      3.894281
  H      -7.843328     -0.844329      5.554964
  H      -9.649452     -2.390048      2.618767
  H      -8.092619     -1.721353      2.071563
  H      -8.795893     -4.245663      1.446606
  H      -7.115589     -3.860242      1.817851
  H      -8.021574     -5.896993      3.077090
  H      -9.120662     -4.823000      3.918911
  H      -8.486908     -4.249113      6.003501
  H      -5.588858     -4.630624      6.781640
  H      -6.765416     -3.472955      7.407149
  H      -7.209187     -5.017154      9.166906
  H      -6.145429     -6.194930      8.395843
  H      -9.139439     -5.802644      7.925083
  H      -8.258666     -7.331127      8.112062
  H      -8.868464     -6.631905      5.600473
  H      -7.160063     -7.007887      5.927846
  H      -6.542357     -2.550656      5.368784
  H      -6.143211     -2.675322      3.650633
  H      -4.082733     -2.058174     10.507210
  H      -4.137199     -1.700571     12.240545
  H      -2.575502     -1.745716     11.395809
  H      -4.431246     -4.175146     11.833313
  H      -3.000890     -3.823292     12.798059
  H      -1.550423     -4.050001     10.752582
  H      -2.425367     -5.522365     11.189570
  H      -3.232244     -3.518189      9.009944
  H      -4.179195     -4.956179      9.437871
  H      -3.409338     -7.115686      8.464031
  H      -2.132864     -6.956292      9.700803
  H      -0.366053     -7.167347      8.047215
  H      -1.485425     -8.516941      7.832239
  H      -2.537122     -7.536145      5.918815
  H      -0.783116     -7.467992      5.668597
  H       0.078986     -5.151834      4.990979
  H      -1.072408     -2.823908      6.603885
  H      -1.015953     -2.930690      4.835403
  H       1.424859     -2.912812      4.840098
  H       1.061050     -1.745463      6.116443
  H       1.813685     -3.264071      7.804176
  H       2.576823     -4.135437      6.476103
  H       1.095455     -5.909491      7.040931
  H       0.077881     -4.829844      8.011724
  H      -3.736314     -5.384806      6.851696
  H      -2.783493     -3.891264      6.987802
  N      -4.036070     -3.026012      5.282758
  H      -4.128471     -2.354295      6.047661
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073657667173
  N      -3.660454     -3.212584      2.364882
  C      -4.065466     -3.926927      1.133281
  C      -3.511850     -5.333776      1.109679
  N      -3.840432     -6.006712      2.378879
  C      -5.165324     -6.659777      2.376686
  C      -5.726261     -6.523917      3.780645
  N      -5.740898     -5.093388      4.122391
  Mo     -3.956658     -4.232329      4.046877
  N      -2.461081     -5.394071      4.651697
  C      -1.751115     -6.089489      3.561714
  C      -2.763566     -6.920808      2.805003
  H      -0.952165     -6.732553      3.947247
  H      -1.266035     -5.362168      2.890192
  H      -3.187498     -7.675083      3.481218
  H      -2.322690     -7.440964      1.937670
  H      -6.726412     -6.967555      3.833317
  H      -5.099872     -7.080441      4.498346
  H      -5.820569     -6.124391      1.675877
  H      -5.085084     -7.710091      2.048481
  H      -3.694918     -3.405497      0.241639
  H      -5.166646     -3.947426      1.051162
  H      -2.419191     -5.291288      1.016845
  H      -3.900239     -5.902914      0.247919
  C      -3.981935      3.902702     -1.466315
  C      -4.075069      2.468370     -0.950791
  C      -5.395945      2.181062     -0.237409
  C      -5.543566      0.735188      0.233290
  N      -4.478186      0.288296      1.135648
  C      -4.520970      0.963454      2.427417
  C      -3.312354      0.568024      3.260614
  C      -3.193190     -0.954556      3.394768
  C      -3.331486     -1.747536      2.090297
  C      -2.035184     -1.743101      1.217592
  C      -0.908658     -2.685345      1.706346
  C       0.415835     -2.106546      1.141857
  C      -0.001484     -0.882582      0.303431
  C      -1.288293     -0.416630      0.986582
  C      -4.542804     -1.151744      1.321278
  C      -9.332896      1.365076      6.411234
  C      -9.649586      1.176800      4.926747
  C      -9.615199     -0.280986      4.452610
  C      -8.221815     -0.899779      4.522158
  N      -8.188888     -2.304431      4.121378
  C      -8.560592     -2.501021      2.713345
  C      -8.129709     -3.895734      2.244492
  C      -8.138163     -4.865201      3.420631
  C      -7.056898     -4.483195      4.477937
  C      -7.569717     -4.860993      5.893002
  C      -6.638222     -4.519295      7.079080
  C      -6.993704     -5.523114      8.207471
  C      -8.195279     -6.327376      7.677471
  C      -7.979811     -6.319948      6.161750
  C      -6.914068     -2.934983      4.409049
  C      -3.549475     -2.205582     11.458626
  C      -3.425998     -3.694042     11.788251
  C      -2.557774     -4.488346     10.805019
  C      -3.144353     -4.533086      9.396357
  N      -2.328754     -5.286666      8.440087
  C      -2.388889     -6.728089      8.659249
  C      -1.402786     -7.426943      7.738408
  C      -1.623533     -7.054412      6.269518
  C      -1.777319     -5.529721      5.995024
  C      -0.414808     -4.787492      5.909884
  C      -0.491548     -3.261168      5.763964
  C       0.976082     -2.828556      5.841427
  C       1.620102     -3.802650      6.862521
  C       0.600251     -4.953853      7.061103
  C      -2.721516     -4.974891      7.075409
  H      -3.024014      4.088424     -1.972726
  H      -4.069025      4.625944     -0.640790
  H      -4.787879      4.121599     -2.183519
  H      -3.240433      2.261130     -0.262289
  H      -3.958734      1.759862     -1.789398
  H      -5.518478      2.878054      0.608363
  H      -6.237751      2.392649     -0.918063
  H      -6.543272      0.596396      0.707621
  H      -5.518188      0.073555     -0.648467
  H      -5.463824      0.706766      2.970505
  H      -4.525287      2.050038      2.268425
  H      -3.414098      0.993433      4.271243
  H      -2.414675      1.016977      2.820529
  H      -4.026988     -1.267146      4.035922
  H      -2.266619     -1.227584      3.922469
  H      -2.335289     -2.078683      0.208976
  H      -1.075018     -3.715983      1.369301
  H      -0.889698     -2.714659      2.805457
  H       1.073886     -1.791227      1.965260
  H       0.975653     -2.846002      0.553111
  H       0.772435     -0.103468      0.268254
  H      -0.215658     -1.181018     -0.735805
  H      -1.017795      0.039619      1.950781
  H      -1.875616      0.311854      0.415007
  H      -5.466277     -1.440566      1.879561
  H      -4.612723     -1.603112      0.322550
  H     -10.013541      0.767391      7.037185
  H      -8.303993      1.063123      6.656088
  H      -9.443605      2.417443      6.708871
  H     -10.650706      1.585341      4.717821
  H      -8.946398      1.772068      4.318774
  H      -9.987017     -0.321896      3.417091
  H     -10.304511     -0.890288      5.061854
  H      -7.525596     -0.291648      3.896023
  H      -7.846676     -0.847792      5.555936
  H      -9.650849     -2.391112      2.617413
  H      -8.094524     -1.720368      2.071227
  H      -8.795900     -4.244628      1.443076
  H      -7.115889     -3.858132      1.814351
  H      -8.019406     -5.897265      3.071296
  H      -9.119518     -4.825550      3.914613
  H      -8.486840     -4.253543      5.999337
  H      -5.588677     -4.632813      6.778344
  H      -6.767112     -3.477482      7.404760
  H      -7.210225     -5.024441      9.161987
  H      -6.144386     -6.199857      8.390241
  H      -9.138617     -5.811086      7.918221
  H      -8.255769     -7.338583      8.103330
  H      -8.865340     -6.636365      5.592436
  H      -7.156564     -7.010560      5.920140
  H      -6.543505     -2.552278      5.367143
  H      -6.144371     -2.674269      3.648784
  H      -4.065419     -2.036130     10.501981
  H      -4.119249     -1.675009     12.234625
  H      -2.557013     -1.733061     11.391667
  H      -4.431085     -4.147922     11.831814
  H      -2.999144     -3.804904     12.797317
  H      -1.548385     -4.046313     10.753557
  H      -2.434482     -5.511263     11.193013
  H      -3.225576     -3.505824      9.008671
  H      -4.182206     -4.936871      9.438399
  H      -3.424549     -7.103646      8.471149
  H      -2.146473     -6.948956      9.706879
  H      -0.381734     -7.174416      8.053119
  H      -1.509400     -8.517716      7.841508
  H      -2.556501     -7.533233      5.926418
  H      -0.802101     -7.478753      5.675357
  H       0.079921     -5.170403      4.998541
  H      -1.052666     -2.832868      6.610855
  H      -0.993153     -2.938653      4.842355
  H       1.447805     -2.945413      4.852891
  H       1.092280     -1.774418      6.128268
  H       1.823977     -3.300600      7.818390
  H       2.584318     -4.177863      6.492633
  H       1.085179     -5.939299      7.049234
  H       0.075247     -4.852093      8.019663
  H      -3.740568     -5.373862      6.853421
  H      -2.778598     -3.886014      6.987224
  N      -4.037534     -3.025816      5.281691
  H      -4.131985     -2.354664      6.046843
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073666794385
  N      -3.663884     -3.212272      2.364756
  C      -4.070081     -3.926659      1.133602
  C      -3.516293     -5.333425      1.109637
  N      -3.843534     -6.006254      2.379261
  C      -5.168418     -6.659332      2.378543
  C      -5.727951     -6.523415      3.783075
  N      -5.742163     -5.092868      4.124814
  Mo     -3.958004     -4.231780      4.047192
  N      -2.461582     -5.393230      4.650376
  C      -1.752882     -6.088880      3.559765
  C      -2.766188     -6.920302      2.804297
  H      -0.953533     -6.731922      3.944566
  H      -1.268467     -5.361708      2.887594
  H      -3.189371     -7.674498      3.481061
  H      -2.326269     -7.440554      1.936532
  H      -6.728080     -6.966968      3.836702
  H      -5.100914     -7.079994      4.500167
  H      -5.824403     -6.123973      1.678401
  H      -5.088525     -7.709658      2.050298
  H      -3.700600     -3.405260      0.241522
  H      -5.171358     -3.947380      1.052723
  H      -2.423721     -5.290787      1.015751
  H      -3.905448     -5.902712      0.248321
  C      -3.977637      3.904994     -1.465211
  C      -4.070464      2.469995     -0.951497
  C      -5.394052      2.179519     -0.244470
  C      -5.541021      0.732979      0.224369
  N      -4.478883      0.287334      1.131176
  C      -4.528753      0.961368      2.423234
  C      -3.322675      0.568155      3.261104
  C      -3.200237     -0.954257      3.394850
  C      -3.333574     -1.747720      2.090030
  C      -2.033734     -1.745808      1.222402
  C      -0.913480     -2.694824      1.712758
  C       0.416054     -2.119876      1.156271
  C       0.007542     -0.892299      0.318871
  C      -1.279708     -0.422184      0.998290
  C      -4.542026     -1.152906      1.315620
  C      -9.330121      1.369566      6.407378
  C      -9.647813      1.179692      4.923306
  C      -9.614295     -0.278656      4.450846
  C      -8.221202     -0.898072      4.520574
  N      -8.189131     -2.303147      4.121222
  C      -8.561149     -2.500954      2.713442
  C      -8.130537     -3.896134      2.245717
  C      -8.139339     -4.864693      3.422613
  C      -7.058058     -4.482092      4.479705
  C      -7.571122     -4.858271      5.895114
  C      -6.640578     -4.513326      7.081124
  C      -6.992930     -5.517790      8.209868
  C      -8.194610     -6.322958      7.681756
  C      -7.979854     -6.317251      6.165933
  C      -6.914576     -2.934028      4.409333
  C      -3.550714     -2.217291     11.463032
  C      -3.421960     -3.705801     11.790470
  C      -2.552644     -4.495875     10.804836
  C      -3.141195     -4.540527      9.396982
  N      -2.324700     -5.290366      8.438554
  C      -2.380342     -6.732316      8.655603
  C      -1.392955     -7.426744      7.732795
  C      -1.615969     -7.052458      6.264665
  C      -1.775624     -5.527893      5.992551
  C      -0.416388     -4.779872      5.906069
  C      -0.500196     -3.253824      5.761391
  C       0.965685     -2.814803      5.836218
  C       1.616314     -3.787327      6.854721
  C       0.601126     -4.942252      7.055583
  C      -2.720360     -4.977920      7.074890
  H      -3.017815      4.092939     -1.967181
  H      -4.069703      4.627281     -0.639395
  H      -4.780780      4.123121     -2.185781
  H      -3.238618      2.263637     -0.259370
  H      -3.948932      1.762533     -1.790255
  H      -5.521864      2.875582      0.601283
  H      -6.233111      2.390018     -0.928843
  H      -6.542605      0.591886      0.694029
  H      -5.510412      0.072154     -0.657824
  H      -5.473277      0.702005      2.962152
  H      -4.534990      2.048062      2.265071
  H      -3.429673      0.992577      4.271608
  H      -2.424340      1.019718      2.825200
  H      -4.034893     -1.268913      4.033921
  H      -2.274336     -1.225241      3.924805
  H      -2.331263     -2.076949      0.211586
  H      -1.082885     -3.723415      1.370892
  H      -0.899593     -2.728521      2.811824
  H       1.071146     -1.808978      1.983709
  H       0.975963     -2.860093      0.568576
  H       0.785073     -0.116593      0.288367
  H      -0.204022     -1.187531     -0.721823
  H      -1.010630      0.029846      1.964786
  H      -1.861316      0.310817      0.426696
  H      -5.467699     -1.443459      1.869350
  H      -4.606576     -1.603691      0.316274
  H     -10.010554      0.772822      7.034452
  H      -8.301163      1.067538      6.651893
  H      -9.440281      2.422310      6.703874
  H     -10.648900      1.588375      4.714511
  H      -8.944755      1.773970      4.314218
  H      -9.986558     -0.320587      3.415527
  H     -10.303652     -0.886929      5.061065
  H      -7.524823     -0.290947      3.893621
  H      -7.845721     -0.845245      5.554182
  H      -9.651415     -2.390985      2.617621
  H      -8.095113     -1.720949      2.070516
  H      -8.796748     -4.245501      1.444524
  H      -7.116670     -3.859079      1.815633
  H      -8.020773     -5.897036      3.074069
  H      -9.120742     -4.824427      3.916452
  H      -8.488982     -4.251703      5.999975
  H      -5.590629     -4.623352      6.780563
  H      -6.773060     -3.471846      7.406418
  H      -7.207949     -5.019708      9.165034
  H      -6.142663     -6.193908      8.390624
  H      -9.137907     -5.806535      7.922412
  H      -8.254595     -7.333663      8.108878
  H      -8.865358     -6.635069      5.597361
  H      -7.156215     -7.007599      5.924948
  H      -6.543716     -2.550597      5.367019
  H      -6.144845     -2.674424      3.648720
  H      -4.068448     -2.048227     10.507291
  H      -4.121187     -1.689601     12.240478
  H      -2.559857     -1.741503     11.395453
  H      -4.425492     -4.163018     11.834917
  H      -2.993215     -3.816629     12.798734
  H      -1.544763     -4.050527     10.752526
  H      -2.425500     -5.518962     11.191124
  H      -3.226116     -3.513003      9.010787
  H      -4.177747     -4.947532      9.440005
  H      -3.415042     -7.110641      8.467798
  H      -2.136362     -6.954118      9.702663
  H      -0.372441     -7.171756      8.047116
  H      -1.496300     -8.517991      7.834167
  H      -2.547417     -7.534120      5.921407
  H      -0.793433     -7.472837      5.669195
  H       0.078751     -5.159900      4.993740
  H      -1.061527     -2.828625      6.609716
  H      -1.005133     -2.932812      4.841026
  H       1.435794     -2.928186      4.846523
  H       1.077737     -1.760542      6.124244
  H       1.821456     -3.285305      7.810326
  H       2.580644     -4.158920      6.481500
  H       1.089591     -5.925937      7.043286
  H       0.077289     -4.841976      8.014947
  H      -3.738280     -5.380157      6.853639
  H      -2.781360     -3.889119      6.988339
  N      -4.037286     -3.024774      5.281630
  H      -4.130441     -2.352743      6.046163
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073665726619
  N      -3.665560     -3.214363      2.364951
  C      -4.071338     -3.928417      1.133498
  C      -3.517600     -5.335229      1.109395
  N      -3.845076     -6.008316      2.378829
  C      -5.170223     -6.660832      2.377873
  C      -5.729571     -6.525524      3.782533
  N      -5.743237     -5.095163      4.125200
  Mo     -3.958945     -4.234396      4.047178
  N      -2.462580     -5.395929      4.649880
  C      -1.754333     -6.092156      3.559322
  C      -2.768090     -6.922962      2.803717
  H      -0.955386     -6.735677      3.944149
  H      -1.269389     -5.365347      2.887163
  H      -3.191620     -7.677085      3.480335
  H      -2.328441     -7.443269      1.935838
  H      -6.729834     -6.968743      3.835931
  H      -5.102686     -7.082786      4.499223
  H      -5.826067     -6.124747      1.678136
  H      -5.090819     -7.710996      2.048992
  H      -3.701494     -3.406835      0.241671
  H      -5.172607     -3.949089      1.052291
  H      -2.425014     -5.292680      1.015698
  H      -3.906661     -5.904307      0.247897
  C      -3.969572      3.902136     -1.465793
  C      -4.065361      2.467427     -0.951821
  C      -5.388881      2.180201     -0.243364
  C      -5.538607      0.734137      0.226091
  N      -4.476939      0.286720      1.132568
  C      -4.525254      0.960913      2.424641
  C      -3.319706      0.565542      3.262245
  C      -3.200164     -0.957089      3.395904
  C      -3.334235     -1.749916      2.090859
  C      -2.034304     -1.748069      1.223322
  C      -0.914465     -2.697634      1.713968
  C       0.416195     -2.120183      1.162883
  C       0.008459     -0.894106      0.323165
  C      -1.280315     -0.424292      0.999858
  C      -4.542267     -1.153426      1.317066
  C      -9.321850      1.370461      6.410829
  C      -9.641951      1.180640      4.927264
  C      -9.610427     -0.277812      4.454991
  C      -8.217890     -0.898635      4.523141
  N      -8.187706     -2.303687      4.123617
  C      -8.560766     -2.500781      2.716003
  C      -8.131189     -3.895967      2.247450
  C      -8.140545     -4.865177      3.423826
  C      -7.058648     -4.483945      4.480853
  C      -7.571285     -4.860017      5.896523
  C      -6.639652     -4.515681      7.082195
  C      -6.987066     -5.524461      8.208533
  C      -8.192985     -6.324955      7.683592
  C      -7.981918     -6.318534      6.167267
  C      -6.913694     -2.936031      4.410945
  C      -3.559669     -2.217916     11.459640
  C      -3.428436     -3.706112     11.787538
  C      -2.557167     -4.494829     10.802597
  C      -3.144849     -4.541081      9.394437
  N      -2.326523     -5.290074      8.436948
  C      -2.379981     -6.732011      8.654443
  C      -1.389823     -7.424909      7.733418
  C      -1.610894     -7.051451      6.264700
  C      -1.775250     -5.527450      5.991396
  C      -0.419259     -4.773666      5.902496
  C      -0.510789     -3.247960      5.758641
  C       0.953091     -2.801466      5.829774
  C       1.612544     -3.773144      6.843625
  C       0.601914     -4.931129      7.049308
  C      -2.721818     -4.979032      7.072917
  H      -3.009896      4.087634     -1.968943
  H      -4.058837      4.624741     -0.639946
  H      -4.773039      4.122186     -2.185418
  H      -3.233300      2.259098     -0.260538
  H      -3.946429      1.759591     -1.790635
  H      -5.514217      2.876822      0.602298
  H      -6.228157      2.392417     -0.926937
  H      -6.540234      0.595201      0.696293
  H      -5.509708      0.072954     -0.655896
  H      -5.470084      0.703213      2.963806
  H      -4.529591      2.047615      2.266501
  H      -3.425701      0.990110      4.272796
  H      -2.420626      1.015428      2.826107
  H      -4.035896     -1.270200      4.034321
  H      -2.275091     -1.229908      3.926464
  H      -2.331765     -2.078941      0.212429
  H      -1.082160     -3.725183      1.368066
  H      -0.903728     -2.735102      2.812928
  H       1.066814     -1.807020      1.993016
  H       0.980434     -2.859540      0.578263
  H       0.785465     -0.117843      0.293087
  H      -0.201014     -1.190837     -0.717536
  H      -1.013163      0.028455      1.966578
  H      -1.861207      0.308126      0.426773
  H      -5.468058     -1.442527      1.871385
  H      -4.607985     -1.604116      0.317770
  H     -10.001805      0.774355      7.039028
  H      -8.292768      1.067596      6.653778
  H      -9.430677      2.423335      6.707348
  H     -10.642990      1.590162      4.719887
  H      -8.939270      1.774194      4.317041
  H      -9.984013     -0.319535      3.420138
  H     -10.299632     -0.885323      5.066139
  H      -7.521519     -0.292206      3.895453
  H      -7.841227     -0.846287      5.556341
  H      -9.651044     -2.390205      2.620915
  H      -8.094740     -1.720795      2.073050
  H      -8.797752     -4.244398      1.446142
  H      -7.117326     -3.859346      1.817276
  H      -8.022847     -5.897383      3.074650
  H      -9.121831     -4.824406      3.917863
  H      -8.488356     -4.252409      6.001932
  H      -5.589626     -4.620708      6.780099
  H      -6.775823     -3.475678      7.410685
  H      -7.195072     -5.030518      9.167402
  H      -6.137088     -6.203260      8.380674
  H      -9.133782     -5.805327      7.927214
  H      -8.255260     -7.335809      8.110046
  H      -8.869321     -6.634205      5.600447
  H      -7.160280     -7.010420      5.924057
  H      -6.542019     -2.553367      5.368622
  H      -6.143979     -2.677007      3.650120
  H      -4.077378     -2.050055     10.503666
  H      -4.131328     -1.690984     12.236724
  H      -2.569597     -1.740475     11.392316
  H      -4.431155     -4.165145     11.831546
  H      -3.000018     -3.815902     12.796061
  H      -1.550104     -4.047602     10.750694
  H      -2.428281     -5.517577     11.189240
  H      -3.231106     -3.513880      9.007664
  H      -4.180805     -4.949654      9.437019
  H      -3.413716     -7.112194      8.465096
  H      -2.137292     -6.953027      9.701970
  H      -0.370401     -7.168167      8.049559
  H      -1.491503     -8.516310      7.834825
  H      -2.540033     -7.536349      5.919715
  H      -0.785788     -7.469296      5.670988
  H       0.075556     -5.150963      4.988872
  H      -1.072106     -2.825966      6.608566
  H      -1.019775     -2.928968      4.839734
  H       1.420552     -2.909553      4.838277
  H       1.060330     -1.747367      6.120234
  H       1.822454     -3.271690      7.798472
  H       2.575447     -4.141857      6.463889
  H       1.093770     -5.913096      7.037270
  H       0.080247     -4.831146      8.009876
  H      -3.738748     -5.383546      6.851121
  H      -2.785136     -3.890350      6.985759
  N      -4.037275     -3.027424      5.281680
  H      -4.129694     -2.354069      6.045136
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073669196630
  N      -3.665447     -3.212953      2.364676
  C      -4.071230     -3.927057      1.133252
  C      -3.517262     -5.333760      1.109106
  N      -3.844623     -6.006902      2.378537
  C      -5.169577     -6.659841      2.377571
  C      -5.728988     -6.524593      3.782219
  N      -5.743114     -5.094222      4.124728
  Mo     -3.959014     -4.233020      4.046855
  N      -2.462626     -5.394480      4.649761
  C      -1.753990     -6.090260      3.559171
  C      -2.767409     -6.921263      2.803379
  H      -0.954899     -6.733598      3.943998
  H      -1.269228     -5.363162      2.887186
  H      -3.190750     -7.675608      3.479871
  H      -2.327541     -7.441315      1.935464
  H      -6.729112     -6.968151      3.835694
  H      -5.101919     -7.081582      4.498959
  H      -5.825566     -6.124056      1.677751
  H      -5.089806     -7.710011      2.048790
  H      -3.701509     -3.405437      0.241396
  H      -5.172494     -3.947850      1.052075
  H      -2.424677     -5.290953      1.015425
  H      -3.906205     -5.902911      0.247603
  C      -3.972835      3.903891     -1.465886
  C      -4.067383      2.469003     -0.952181
  C      -5.391204      2.180159     -0.244922
  C      -5.539720      0.733843      0.224125
  N      -4.478285      0.287378      1.131354
  C      -4.528195      0.961423      2.423421
  C      -3.322770      0.567267      3.261761
  C      -3.201619     -0.955250      3.395434
  C      -3.334592     -1.748421      2.090448
  C      -2.034215     -1.746635      1.223599
  C      -0.914169     -2.695276      1.715604
  C       0.416476     -2.117765      1.164587
  C       0.008570     -0.892645      0.323536
  C      -1.280693     -0.422740      0.999257
  C      -4.542471     -1.152833      1.315711
  C      -9.326259      1.369887      6.408337
  C      -9.645928      1.179574      4.924742
  C      -9.613396     -0.278954      4.452767
  C      -8.220447     -0.898830      4.521243
  N      -8.189226     -2.303957      4.122034
  C      -8.561902     -2.501632      2.714397
  C      -8.131637     -3.896783      2.246333
  C      -8.140429     -4.865599      3.423031
  C      -7.058837     -4.483387      4.479997
  C      -7.571554     -4.859531      5.895564
  C      -6.641217     -4.513022      7.081646
  C      -6.987444     -5.521949      8.208203
  C      -8.191394     -6.325139      7.682847
  C      -7.979642     -6.318704      6.166622
  C      -6.914852     -2.935390      4.409708
  C      -3.550649     -2.215144     11.460798
  C      -3.422615     -3.703609     11.788723
  C      -2.553636     -4.494415     10.803393
  C      -3.142243     -4.539519      9.395578
  N      -2.325809     -5.289779      8.437437
  C      -2.380994     -6.731637      8.655204
  C      -1.393002     -7.426084      7.733026
  C      -1.615267     -7.052325      6.264609
  C      -1.776361     -5.527970      5.991795
  C      -0.418255     -4.777904      5.904603
  C      -0.504710     -3.251772      5.762209
  C       0.960604     -2.810350      5.834945
  C       1.615513     -3.784571      6.849228
  C       0.601330     -4.939931      7.052229
  C      -2.721812     -4.978346      7.073669
  H      -3.012875      4.090629     -1.968041
  H      -4.063826      4.626281     -0.640039
  H      -4.775841      4.123048     -2.186297
  H      -3.235686      2.261564     -0.260197
  H      -3.946907      1.761407     -1.790978
  H      -5.518069      2.876484      0.600756
  H      -6.230123      2.391541     -0.929192
  H      -6.541570      0.593728      0.693505
  H      -5.509398      0.072863     -0.657963
  H      -5.473120      0.702712      2.961941
  H      -4.533564      2.048129      2.265331
  H      -3.429851      0.991666      4.272267
  H      -2.423913      1.018172      2.826222
  H      -4.037079     -1.269251      4.033775
  H      -2.276340     -1.226989      3.926143
  H      -2.331007     -2.078578      0.212857
  H      -1.081317     -3.723242      1.370666
  H      -0.903855     -2.731726      2.814604
  H       1.066514     -1.803498      1.994760
  H       0.981359     -2.857406      0.580949
  H       0.785250     -0.116072      0.293080
  H      -0.200328     -1.190444     -0.716979
  H      -1.014095      0.030982      1.965644
  H      -1.861619      0.308955      0.425297
  H      -5.468495     -1.442766      1.869209
  H      -4.606988     -1.603507      0.316326
  H     -10.006006      0.773512      7.036507
  H      -8.297052      1.067680      6.651578
  H      -9.435773      2.422756      6.704623
  H     -10.647175      1.588441      4.717079
  H      -8.943488      1.773443      4.314546
  H      -9.986797     -0.321129      3.417865
  H     -10.302293     -0.886790      5.063938
  H      -7.524425     -0.292064      3.893521
  H      -7.843978     -0.845987      5.554489
  H      -9.652202     -2.391538      2.619053
  H      -8.096060     -1.721616      2.071342
  H      -8.798055     -4.245848      1.445181
  H      -7.117825     -3.859821      1.816079
  H      -8.022107     -5.897856      3.074185
  H      -9.121750     -4.825281      3.917033
  H      -8.489746     -4.253491      6.000213
  H      -5.590807     -4.616183      6.780252
  H      -6.779574     -3.473154      7.409667
  H      -7.197175     -5.027893      9.166639
  H      -6.136198     -6.198887      8.381352
  H      -9.133412     -5.807462      7.925894
  H      -8.251729     -7.336009      8.109542
  H      -8.866158     -6.636218      5.599450
  H      -7.156520     -7.009057      5.923994
  H      -6.543535     -2.552236      5.367324
  H      -6.145192     -2.676057      3.648913
  H      -4.068331     -2.046135     10.505016
  H      -4.120830     -1.686910     12.238089
  H      -2.559558     -1.739875     11.393024
  H      -4.426357     -4.160351     11.833303
  H      -2.993947     -3.814304     12.797037
  H      -1.545612     -4.049422     10.750851
  H      -2.426809     -5.517369     11.190145
  H      -3.226958     -3.512126      9.008983
  H      -4.178866     -4.946314      9.438756
  H      -3.415496     -7.110430      8.467269
  H      -2.137229     -6.952859      9.702435
  H      -0.372747     -7.170790      8.047838
  H      -1.496147     -8.517328      7.834654
  H      -2.545980     -7.535019      5.920797
  H      -0.791884     -7.472080      5.669868
  H       0.076224     -5.155887      4.991079
  H      -1.065149     -2.828800      6.612221
  H      -1.011946     -2.930176      4.843278
  H       1.428698     -2.919934      4.843888
  H       1.071287     -1.756709      6.125753
  H       1.824906     -3.284318      7.804831
  H       2.578181     -4.155588      6.471147
  H       1.090311     -5.923345      7.039202
  H       0.079103     -4.839733      8.012483
  H      -3.739371     -5.381628      6.852567
  H      -2.783848     -3.889626      6.986557
  N      -4.037749     -3.026052      5.281350
  H      -4.130537     -2.352959      6.044990
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073669437657
  N      -3.666436     -3.212424      2.364261
  C      -4.071444     -3.926606      1.132632
  C      -3.517143     -5.333173      1.108706
  N      -3.844885     -6.006389      2.377986
  C      -5.169821     -6.659364      2.376667
  C      -5.729316     -6.524580      3.781335
  N      -5.743684     -5.094316      4.124273
  Mo     -3.959743     -4.232735      4.046338
  N      -2.463344     -5.394050      4.649382
  C      -1.754518     -6.089911      3.558977
  C      -2.767816     -6.920843      2.802999
  H      -0.955554     -6.733302      3.943998
  H      -1.269569     -5.362859      2.887083
  H      -3.191324     -7.675182      3.479392
  H      -2.327830     -7.440892      1.935144
  H      -6.729361     -6.968333      3.834653
  H      -5.102185     -7.081685      4.497925
  H      -5.825772     -6.123393      1.676955
  H      -5.089974     -7.709432      2.047572
  H      -3.701349     -3.404930      0.240963
  H      -5.172661     -3.947600      1.050876
  H      -2.424519     -5.290062      1.015527
  H      -3.905566     -5.902414      0.247027
  C      -3.971629      3.903850     -1.467572
  C      -4.066408      2.468928     -0.954008
  C      -5.390915      2.179764     -0.248159
  C      -5.539474      0.733440      0.220845
  N      -4.479054      0.287509      1.129534
  C      -4.531103      0.961516      2.421524
  C      -3.326531      0.568081      3.261391
  C      -3.204606     -0.954375      3.395204
  C      -3.335704     -1.747824      2.090193
  C      -2.034185     -1.746160      1.225032
  C      -0.914428     -2.693923      1.719776
  C       0.417320     -2.114403      1.173681
  C       0.010180     -0.891959      0.328551
  C      -1.281194     -0.422031      1.000198
  C      -4.542805     -1.152729      1.313815
  C      -9.326176      1.369426      6.408889
  C      -9.647203      1.178852      4.925617
  C      -9.614719     -0.279727      4.453795
  C      -8.221572     -0.899276      4.521226
  N      -8.190294     -2.304388      4.121965
  C      -8.563340     -2.502012      2.714414
  C      -8.132692     -3.896919      2.245986
  C      -8.141034     -4.866045      3.422441
  C      -7.059534     -4.483684      4.479467
  C      -7.572356     -4.859956      5.894956
  C      -6.643140     -4.511276      7.081565
  C      -6.984348     -5.523809      8.206330
  C      -8.189016     -6.326653      7.682566
  C      -7.978822     -6.319597      6.166146
  C      -6.915774     -2.935678      4.409241
  C      -3.543669     -2.212320     11.460906
  C      -3.418580     -3.701025     11.788863
  C      -2.551611     -4.493681     10.803248
  C      -3.140971     -4.537887      9.395718
  N      -2.326081     -5.289303      8.437158
  C      -2.382535     -6.731079      8.655199
  C      -1.395538     -7.426534      7.732700
  C      -1.617688     -7.052488      6.264332
  C      -1.777552     -5.527988      5.991627
  C      -0.418823     -4.778982      5.904820
  C      -0.503789     -3.252479      5.765435
  C       0.962102     -2.812719      5.837305
  C       1.617612     -3.790376      6.847975
  C       0.601615     -4.944034      7.051194
  C      -2.722622     -4.977829      7.073559
  H      -3.011172      4.090820     -1.968687
  H      -4.063676      4.626195     -0.641804
  H      -4.773908      4.122841     -2.188842
  H      -3.235410      2.261638     -0.261142
  H      -3.944905      1.761382     -1.792699
  H      -5.518892      2.876128      0.597319
  H      -6.229155      2.390837     -0.933357
  H      -6.541876      0.592930      0.688919
  H      -5.507674      0.072405     -0.661147
  H      -5.476565      0.702201      2.958807
  H      -4.536937      2.048221      2.263456
  H      -3.435164      0.992363      4.271781
  H      -2.427420      1.019589      2.827010
  H      -4.040599     -1.268790      4.032647
  H      -2.279754     -1.225473      3.926988
  H      -2.329486     -2.079474      0.214323
  H      -1.079294     -3.721656      1.372966
  H      -0.907695     -2.731874      2.818737
  H       1.062583     -1.796655      2.006271
  H       0.986804     -2.853827      0.594263
  H       0.786024     -0.114548      0.298057
  H      -0.195878     -1.192616     -0.711723
  H      -1.017232      0.033659      1.966354
  H      -1.861326      0.308190      0.423567
  H      -5.469460     -1.443065      1.866060
  H      -4.605738     -1.603394      0.314340
  H     -10.005166      0.772943      7.037775
  H      -8.296658      1.067505      6.651163
  H      -9.435679      2.422300      6.705160
  H     -10.648753      1.587425      4.718840
  H      -8.945488      1.772830      4.314692
  H      -9.988964     -0.322117      3.419206
  H     -10.302966     -0.887654      5.065605
  H      -7.526148     -0.292360      3.892987
  H      -7.844369     -0.846351      5.554197
  H      -9.653710     -2.392300      2.619413
  H      -8.097972     -1.721717      2.071352
  H      -8.799099     -4.246003      1.444831
  H      -7.118948     -3.859533      1.815610
  H      -8.022340     -5.898153      3.073284
  H      -9.122350     -4.826262      3.916497
  H      -8.491374     -4.255095      5.998877
  H      -5.592152     -4.608185      6.780159
  H      -6.787182     -3.472786      7.411520
  H      -7.190970     -5.032917      9.167075
  H      -6.131834     -6.200532      8.374171
  H      -9.130653     -5.808880      7.926943
  H      -8.248883     -7.337672      8.108989
  H      -8.865529     -6.637707      5.599613
  H      -7.155338     -7.009230      5.922747
  H      -6.544224     -2.552583      5.366790
  H      -6.146323     -2.676221      3.648261
  H      -4.061299     -2.042279     10.505281
  H      -4.112512     -1.682880     12.238356
  H      -2.551630     -1.739082     11.392777
  H      -4.423240     -4.155704     11.833883
  H      -2.989744     -3.812540     12.797016
  H      -1.542755     -4.050639     10.750160
  H      -2.426578     -5.516805     11.190129
  H      -3.224281     -3.510359      9.009170
  H      -4.178181     -4.943091      9.439388
  H      -3.417467     -7.108944      8.467775
  H      -2.138488     -6.952396      9.702342
  H      -0.374937     -7.172324      8.047274
  H      -1.499802     -8.517674      7.834312
  H      -2.548853     -7.534341      5.920568
  H      -0.794736     -7.472926      5.669480
  H       0.074627     -5.155743      4.990235
  H      -1.062717     -2.830654      6.616997
  H      -1.011806     -2.928483      4.847776
  H       1.428711     -2.919939      4.845293
  H       1.074167     -1.760004      6.130908
  H       1.830733     -3.292604      7.804046
  H       2.578441     -4.162707      6.466504
  H       1.088813     -5.928323      7.036825
  H       0.080577     -4.843600      8.012080
  H      -3.740465     -5.380634      6.852853
  H      -2.784160     -3.889108      6.986387
  N      -4.038436     -3.025583      5.280652
  H      -4.131177     -2.351637      6.043541
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073680529709
  N      -3.678047     -3.208499      2.360366
  C      -4.077582     -3.922567      1.126992
  C      -3.519768     -5.327687      1.103727
  N      -3.849734     -6.002408      2.371560
  C      -5.174411     -6.655974      2.367699
  C      -5.733686     -6.526186      3.773027
  N      -5.750154     -5.097111      4.120649
  Mo     -3.967881     -4.231861      4.041092
  N      -2.471532     -5.392233      4.644373
  C      -1.761133     -6.088157      3.555047
  C      -2.773467     -6.917835      2.796803
  H      -0.963341     -6.732344      3.941224
  H      -1.274507     -5.361032      2.884524
  H      -3.198005     -7.672996      3.471607
  H      -2.332614     -7.436794      1.928746
  H      -6.732890     -6.971909      3.825443
  H      -5.105366     -7.084645      4.487469
  H      -5.830650     -6.118146      1.669694
  H      -5.093890     -7.704944      2.035218
  H      -3.705458     -3.399846      0.236796
  H      -5.178492     -3.945621      1.041515
  H      -2.426881     -5.281252      1.014277
  H      -3.903961     -5.897375      0.240434
  C      -3.957024      3.906335     -1.478337
  C      -4.054703      2.470648     -0.967480
  C      -5.385339      2.178853     -0.274268
  C      -5.535154      0.732098      0.192956
  N      -4.484364      0.289449      1.114447
  C      -4.555178      0.962322      2.406027
  C      -3.358864      0.573688      3.259436
  C      -3.231933     -0.948381      3.393887
  C      -3.346543     -1.743598      2.088385
  C      -2.034209     -1.744854      1.239638
  C      -0.917637     -2.683029      1.763024
  C       0.423794     -2.083715      1.265586
  C       0.025712     -0.890182      0.377640
  C      -1.286324     -0.419004      1.007027
  C      -4.545452     -1.151141      1.296933
  C      -9.321756      1.367510      6.408953
  C      -9.655812      1.173011      4.929038
  C      -9.625070     -0.286636      4.460380
  C      -8.230613     -0.904199      4.518557
  N      -8.199980     -2.309706      4.120653
  C      -8.576564     -2.508183      2.714113
  C      -8.143988     -3.901867      2.243956
  C      -8.148401     -4.872338      3.419401
  C      -7.066765     -4.488177      4.475859
  C      -7.578840     -4.864837      5.891424
  C      -6.659709     -4.493433      7.081876
  C      -6.947907     -5.540135      8.189115
  C      -8.159794     -6.341231      7.684315
  C      -7.967783     -6.329112      6.165664
  C      -6.924543     -2.940188      4.405073
  C      -3.480167     -2.185430     11.457293
  C      -3.382327     -3.675849     11.786665
  C      -2.534084     -4.486101     10.799025
  C      -3.130747     -4.523640      9.394354
  N      -2.329482     -5.285175      8.432234
  C      -2.394596     -6.726091      8.654327
  C      -1.415856     -7.429732      7.729043
  C      -1.637804     -7.054480      6.260868
  C      -1.789653     -5.529093      5.988373
  C      -0.427411     -4.785870      5.905483
  C      -0.503170     -3.256213      5.797987
  C       0.966827     -2.827762      5.859794
  C       1.632213     -3.837803      6.832348
  C       0.602759     -4.978382      7.038114
  C      -2.732841     -4.975886      7.070218
  H      -2.992075      4.095304     -1.969986
  H      -4.058032      4.627490     -0.652581
  H      -4.752660      4.125099     -2.206991
  H      -3.229978      2.263392     -0.267178
  H      -3.924772      1.764317     -1.805932
  H      -5.522617      2.874855      0.570036
  H      -6.217466      2.388363     -0.967357
  H      -6.542580      0.588108      0.649013
  H      -5.490248      0.071416     -0.688711
  H      -5.505672      0.698114      2.931911
  H      -4.564165      2.049109      2.248812
  H      -3.480906      0.996587      4.268867
  H      -2.457014      1.029705      2.835573
  H      -4.073352     -1.265714      4.022733
  H      -2.311537     -1.215031      3.935642
  H      -2.314995     -2.093678      0.230244
  H      -1.059065     -3.708744      1.399375
  H      -0.946444     -2.734808      2.860917
  H       1.019634     -1.729634      2.120254
  H       1.038524     -2.820838      0.731341
  H       0.793408     -0.104733      0.345200
  H      -0.151592     -1.221210     -0.658854
  H      -1.048887      0.058338      1.969299
  H      -1.857887      0.295063      0.402330
  H      -5.478352     -1.444702      1.837035
  H      -4.593842     -1.600862      0.296330
  H      -9.994022      0.771314      7.045297
  H      -8.289587      1.067711      6.642396
  H      -9.430272      2.420857      6.703880
  H     -10.659836      1.579454      4.730229
  H      -8.960492      1.766672      4.310543
  H     -10.007395     -0.331965      3.428863
  H     -10.307625     -0.894094      5.078970
  H      -7.540424     -0.297319      3.884488
  H      -7.846296     -0.849415      5.548783
  H      -9.667433     -2.400804      2.622073
  H      -8.114597     -1.726610      2.070119
  H      -8.811079     -4.251553      1.443621
  H      -7.131088     -3.862089      1.811776
  H      -8.027361     -5.903564      3.068487
  H      -9.129350     -4.836053      3.914452
  H      -8.506143     -4.272171      5.988827
  H      -5.605135     -4.527340      6.779621
  H      -6.860241     -3.470553      7.430819
  H      -7.121496     -5.079934      9.171424
  H      -6.082986     -6.212804      8.302905
  H      -9.097568     -5.823192      7.943194
  H      -8.213232     -7.353406      8.108985
  H      -8.857006     -6.654284      5.607175
  H      -7.140625     -7.011114      5.913814
  H      -6.550837     -2.557080      5.361763
  H      -6.156660     -2.680491      3.642398
  H      -3.997274     -2.006482     10.503038
  H      -4.036403     -1.644381     12.235867
  H      -2.479563     -1.731135     11.385369
  H      -4.395251     -4.111354     11.836124
  H      -2.952012     -3.794238     12.793398
  H      -1.517955     -4.060735     10.740125
  H      -2.425021     -5.510154     11.188220
  H      -3.202347     -3.495301      9.007549
  H      -4.172809     -4.915294      9.443104
  H      -3.432822     -7.097645      8.472577
  H      -2.146913     -6.946826      9.700712
  H      -0.392473     -7.183469      8.040938
  H      -1.528448     -8.519998      7.831369
  H      -2.572127     -7.530697      5.917850
  H      -0.817953     -7.479915      5.665325
  H       0.056668     -5.147319      4.979807
  H      -1.047266     -2.849239      6.666097
  H      -1.021347     -2.909171      4.894471
  H       1.417973     -2.908786      4.858234
  H       1.089529     -1.784642      6.181862
  H       1.881455     -3.365257      7.792458
  H       2.575101     -4.218695      6.415950
  H       1.075627     -5.969406      7.009224
  H       0.094166     -4.878220      8.005778
  H      -3.752063     -5.377864      6.854045
  H      -2.793499     -3.887402      6.981364
  N      -4.045011     -3.023524      5.274338
  H      -4.136646     -2.341860      6.030441
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073667680628
  N      -3.689531     -3.204921      2.356084
  C      -4.083597     -3.918784      1.120931
  C      -3.522302     -5.322495      1.098263
  N      -3.854477     -5.998801      2.364634
  C      -5.178896     -6.652988      2.358260
  C      -5.737837     -6.528221      3.764292
  N      -5.756407     -5.100358      4.116610
  Mo     -3.975882     -4.231385      4.035327
  N      -2.479771     -5.390845      4.638967
  C      -1.767719     -6.086915      3.550819
  C      -2.779075     -6.915270      2.790211
  H      -0.971185     -6.731945      3.938245
  H      -1.279295     -5.359766      2.881709
  H      -3.204758     -7.671222      3.463381
  H      -2.337306     -7.433168      1.921997
  H      -6.736175     -6.975946      3.815880
  H      -5.108248     -7.088011      4.476524
  H      -5.835480     -6.113320      1.662014
  H      -5.097689     -7.700843      2.022384
  H      -3.709452     -3.394960      0.232246
  H      -5.184183     -3.943869      1.031736
  H      -2.429173     -5.272760      1.012539
  H      -3.902281     -5.892564      0.233346
  C      -3.942055      3.909524     -1.487319
  C      -4.042626      2.472945     -0.979557
  C      -5.379220      2.178411     -0.298994
  C      -5.530316      0.731114      0.166083
  N      -4.489277      0.291408      1.100057
  C      -4.578734      0.962763      2.391160
  C      -3.390837      0.578609      3.257871
  C      -3.259036     -0.943091      3.392617
  C      -3.357219     -1.739686      2.086603
  C      -2.034218     -1.743684      1.254570
  C      -0.921668     -2.672519      1.806105
  C       0.427096     -2.052772      1.357673
  C       0.040860     -0.888465      0.428273
  C      -1.290607     -0.416514      1.014868
  C      -4.547749     -1.149564      1.280403
  C      -9.316299      1.365217      6.409391
  C      -9.663884      1.166699      4.933096
  C      -9.635026     -0.294036      4.467689
  C      -8.239314     -0.909629      4.516126
  N      -8.209467     -2.315544      4.119618
  C      -8.590103     -2.514874      2.714251
  C      -8.155797     -3.907328      2.242230
  C      -8.155820     -4.879161      3.416640
  C      -7.073673     -4.493223      4.472164
  C      -7.584021     -4.870412      5.888111
  C      -6.675058     -4.476073      7.081843
  C      -6.907807     -5.554643      8.170364
  C      -8.126668     -6.355387      7.686985
  C      -7.954242     -6.339281      6.166115
  C      -6.933034     -2.945239      4.400773
  C      -3.417700     -2.157202     11.450858
  C      -3.347759     -3.648660     11.782559
  C      -2.518445     -4.476891     10.793725
  C      -3.121796     -4.508075      9.391730
  N      -2.334138     -5.280181      8.426749
  C      -2.408287     -6.720063      8.653423
  C      -1.437654     -7.432381      7.725969
  C      -1.658792     -7.056436      6.257762
  C      -1.802250     -5.530286      5.984909
  C      -0.436387     -4.793073      5.906140
  C      -0.502379     -3.260980      5.829701
  C       0.971526     -2.843780      5.881839
  C       1.645119     -3.884931      6.816114
  C       0.602592     -5.012329      7.025098
  C      -2.743794     -4.973458      7.066135
  H      -2.972742      4.100567     -1.969492
  H      -4.051919      4.629269     -0.661467
  H      -4.731033      4.128301     -2.223168
  H      -3.224188      2.265487     -0.272006
  H      -3.904378      1.768049     -1.817887
  H      -5.525672      2.873825      0.544241
  H      -6.205207      2.386599     -0.999789
  H      -6.542578      0.583570      0.610141
  H      -5.472436      0.071043     -0.715266
  H      -5.534086      0.693583      2.905574
  H      -4.590830      2.049655      2.235017
  H      -3.526197      0.999816      4.266303
  H      -2.486375      1.039175      2.844630
  H      -4.105793     -1.263456      4.012745
  H      -2.343239     -1.205526      3.944216
  H      -2.300442     -2.107293      0.246666
  H      -1.038734     -3.695636      1.425976
  H      -0.985488     -2.738981      2.901580
  H       0.971671     -1.663676      2.231308
  H       1.084454     -2.785573      0.870419
  H       0.801054     -0.095766      0.393932
  H      -0.107529     -1.248924     -0.603087
  H      -1.079606      0.081514      1.972499
  H      -1.852305      0.281553      0.382896
  H      -5.486704     -1.446448      1.808268
  H      -4.581674     -1.598034      0.278748
  H      -9.981545      0.769377      7.053404
  H      -8.281485      1.067530      6.633617
  H      -9.423728      2.419053      6.702945
  H     -10.670373      1.571022      4.742624
  H      -8.975248      1.759979      4.306806
  H     -10.025772     -0.342361      3.439458
  H     -10.311612     -0.900966      5.093289
  H      -7.554630     -0.302825      3.875980
  H      -7.847533     -0.852940      5.543412
  H      -9.681491     -2.409817      2.625577
  H      -8.131770     -1.732041      2.069162
  H      -8.823866     -4.257618      1.442964
  H      -7.143914     -3.865162      1.807860
  H      -8.032567     -5.909487      3.063898
  H      -9.136208     -4.846398      3.913042
  H      -8.519706     -4.290626      5.979512
  H      -5.620560     -4.446310      6.779182
  H      -6.931426     -3.472520      7.450074
  H      -7.045889     -5.124449      9.171796
  H      -6.032102     -6.220941      8.228955
  H      -9.060410     -5.837494      7.960899
  H      -8.172465     -7.368378      8.110742
  H      -8.846018     -6.672472      5.616531
  H      -7.123292     -7.013188      5.905535
  H      -6.556889     -2.562103      5.356482
  H      -6.166953     -2.685299      3.636175
  H      -3.933646     -1.969703     10.497645
  H      -3.961250     -1.604190     12.229984
  H      -2.408731     -1.722382     11.375323
  H      -4.368717     -4.064484     11.836261
  H      -2.916537     -3.773578     12.788109
  H      -1.495234     -4.069667     10.729214
  H      -2.425802     -5.501435     11.185816
  H      -3.181224     -3.479226      9.004155
  H      -4.168639     -4.885793      9.445326
  H      -3.449819     -7.085065      8.477133
  H      -2.157373     -6.939922      9.699195
  H      -0.411629     -7.194159      8.035476
  H      -1.558807     -8.521644      7.829399
  H      -2.596229     -7.526934      5.915374
  H      -0.841957     -7.487226      5.661964
  H       0.038798     -5.139486      4.970193
  H      -1.032015     -2.868848      6.713322
  H      -1.029719     -2.891489      4.940406
  H       1.407925     -2.898783      4.872055
  H       1.105168     -1.811007      6.231578
  H       1.929630     -3.437825      7.778584
  H       2.569195     -4.273321      6.365671
  H       1.061022     -6.009709      6.982494
  H       0.106236     -4.912179      7.999203
  H      -3.764402     -5.374440      6.854313
  H      -2.803308     -3.885233      6.975198
  N      -4.051461     -3.021889      5.267522
  H      -4.141937     -2.332606      6.016795
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073683316044
  N      -3.681604     -3.207019      2.359955
  C      -4.081679     -3.920695      1.126553
  C      -3.522520     -5.325236      1.102343
  N      -3.851732     -6.000768      2.369972
  C      -5.175920     -6.655450      2.366178
  C      -5.734159     -6.527342      3.772088
  N      -5.752055     -5.098584      4.120755
  Mo     -3.970818     -4.231452      4.040069
  N      -2.474640     -5.391697      4.643358
  C      -1.763343     -6.086571      3.553895
  C      -2.774950     -6.915957      2.794476
  H      -0.965744     -6.730919      3.940214
  H      -1.276470     -5.358767      2.884354
  H      -3.199064     -7.672139      3.468386
  H      -2.333681     -7.433684      1.925904
  H      -6.732625     -6.974616      3.825331
  H      -5.104271     -7.085408      4.485431
  H      -5.833051     -6.117708      1.668975
  H      -5.094608     -7.704085      2.032798
  H      -3.710550     -3.397459      0.236260
  H      -5.182620     -3.944345      1.041745
  H      -2.429646     -5.277316      1.012876
  H      -3.906181     -5.894959      0.238844
  C      -3.956023      3.913512     -1.473166
  C      -4.052537      2.476997     -0.964374
  C      -5.384362      2.182327     -0.274556
  C      -5.533320      0.734627      0.189977
  N      -4.484122      0.291718      1.113192
  C      -4.557853      0.963530      2.405067
  C      -3.362909      0.574904      3.260277
  C      -3.235740     -0.947215      3.394073
  C      -3.348394     -1.742314      2.088302
  C      -2.034153     -1.746176      1.242943
  C      -0.917582     -2.679668      1.775311
  C       0.424901     -2.077602      1.284564
  C       0.028101     -0.892854      0.384601
  C      -1.288341     -0.420282      1.003874
  C      -4.545170     -1.149083      1.294104
  C      -9.326648      1.368509      6.397995
  C      -9.660187      1.171149      4.918332
  C      -9.629258     -0.289411      4.452509
  C      -8.234635     -0.906528      4.512009
  N      -8.203394     -2.312822      4.116918
  C      -8.579215     -2.513883      2.710534
  C      -8.147603     -3.908874      2.243345
  C      -8.151062     -4.876779      3.420864
  C      -7.068915     -4.490167      4.475974
  C      -7.580211     -4.865834      5.892002
  C      -6.663299     -4.488662      7.083090
  C      -6.940199     -5.541171      8.187437
  C      -8.152366     -6.343994      7.686915
  C      -7.964422     -6.331203      6.167818
  C      -6.927841     -2.942176      4.402852
  C      -3.453241     -2.177221     11.456482
  C      -3.368038     -3.668249     11.786531
  C      -2.527492     -4.486464     10.798719
  C      -3.126187     -4.520592      9.394815
  N      -2.329547     -5.284904      8.431040
  C      -2.396471     -6.725601      8.654675
  C      -1.421474     -7.431847      7.727350
  C      -1.644791     -7.056003      6.259547
  C      -1.793839     -5.530189      5.987807
  C      -0.430612     -4.788524      5.906400
  C      -0.503968     -3.258160      5.807419
  C       0.967107     -2.833138      5.866123
  C       1.633025     -3.848717      6.832393
  C       0.602510     -4.988931      7.035059
  C      -2.736355     -4.976487      7.069820
  H      -2.989934      4.104930     -1.961642
  H      -4.060891      4.633386     -0.646767
  H      -4.749868      4.131748     -2.203927
  H      -3.229080      2.270142     -0.262482
  H      -3.919756      1.771903     -1.803411
  H      -5.524519      2.876880      0.570465
  H      -6.215216      2.391710     -0.969221
  H      -6.541588      0.588535      0.643557
  H      -5.485400      0.075444     -0.692652
  H      -5.509196      0.698437      2.928995
  H      -4.567143      2.050430      2.248632
  H      -3.486754      0.997209      4.269727
  H      -2.460523      1.031479      2.838015
  H      -4.077801     -1.264996      4.021859
  H      -2.315904     -1.213622      3.936911
  H      -2.311729     -2.102025      0.235169
  H      -1.054072     -3.706689      1.413210
  H      -0.952660     -2.729578      2.873125
  H       1.010977     -1.713317      2.141733
  H       1.048334     -2.815542      0.761682
  H       0.793701     -0.105464      0.349458
  H      -0.143077     -1.233134     -0.649974
  H      -1.056488      0.065061      1.963411
  H      -1.858589      0.288031      0.391234
  H      -5.479627     -1.443294      1.831230
  H      -4.590726     -1.597753      0.292875
  H      -9.999169      0.773537      7.035225
  H      -8.294556      1.069207      6.632429
  H      -9.435318      2.422414      6.690889
  H     -10.664137      1.577244      4.718431
  H      -8.964662      1.763613      4.298913
  H     -10.011462     -0.336813      3.421040
  H     -10.311761     -0.895770      5.072232
  H      -7.544617     -0.300780      3.876661
  H      -7.850499     -0.849433      5.542173
  H      -9.669897     -2.405578      2.617568
  H      -8.116003     -1.733902      2.065473
  H      -8.815574     -4.260252      1.444477
  H      -7.135164     -3.870553      1.809945
  H      -8.030047     -5.908634      3.071776
  H      -9.131696     -4.839875      3.916479
  H      -8.509331     -4.275942      5.988115
  H      -5.608256     -4.509301      6.781124
  H      -6.875994     -3.469315      7.435277
  H      -7.108219     -5.086013      9.173064
  H      -6.072201     -6.211473      8.291587
  H      -9.090107     -5.827356      7.948791
  H      -8.202841     -7.356345      8.111581
  H      -8.853811     -6.658971      5.611142
  H      -7.135647     -7.010647      5.914536
  H      -6.554519     -2.557368      5.359018
  H      -6.159683     -2.683145      3.640075
  H      -3.969502     -1.994059     10.502585
  H      -4.004085     -1.631052     12.235325
  H      -2.448889     -1.731447     11.383231
  H      -4.384656     -4.094951     11.837130
  H      -2.938029     -3.789881     12.793001
  H      -1.508121     -4.069122     10.738101
  H      -2.426014     -5.510780     11.189210
  H      -3.193291     -3.491674      9.008719
  H      -4.170016     -4.907366      9.444674
  H      -3.435790     -7.095713      8.476404
  H      -2.145994     -6.945878      9.700487
  H      -0.396777     -7.188364      8.037104
  H      -1.536776     -8.521803      7.830120
  H      -2.580602     -7.529938      5.917458
  H      -0.826625     -7.483345      5.663065
  H       0.050920     -5.145554      4.977731
  H      -1.043415     -2.855349      6.680368
  H      -1.025444     -2.905226      4.908062
  H       1.414785     -2.911513      4.862763
  H       1.093499     -1.791661      6.191974
  H       1.884978     -3.380988      7.794195
  H       2.574651     -4.228932      6.412481
  H       1.074026     -5.980406      6.999158
  H       0.097207     -4.892938      8.004832
  H      -3.755993     -5.378597      6.855879
  H      -2.797351     -3.888033      6.980655
  N      -4.047918     -3.023558      5.273817
  H      -4.140588     -2.342198      6.030066
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073682899999
  N      -3.681794     -3.207478      2.359330
  C      -4.080186     -3.921281      1.125434
  C      -3.521365     -5.325991      1.101947
  N      -3.851808     -6.001358      2.369307
  C      -5.176265     -6.655465      2.364660
  C      -5.735352     -6.527369      3.770265
  N      -5.752816     -5.098677      4.119325
  Mo     -3.971268     -4.232010      4.039372
  N      -2.475377     -5.392349      4.643104
  C      -1.764006     -6.087690      3.553995
  C      -2.775658     -6.916974      2.794549
  H      -0.966531     -6.732074      3.940507
  H      -1.276939     -5.360136      2.884299
  H      -3.200441     -7.672697      3.468554
  H      -2.334257     -7.435222      1.926354
  H      -6.734098     -6.974110      3.822633
  H      -5.106280     -7.085951      4.483926
  H      -5.832763     -6.117285      1.667189
  H      -5.095241     -7.704073      2.031140
  H      -3.707708     -3.398183      0.235632
  H      -5.181016     -3.944762      1.039113
  H      -2.428414     -5.278465      1.013449
  H      -3.904428     -5.895689      0.238162
  C      -3.952452      3.908857     -1.478968
  C      -4.050477      2.472795     -0.969219
  C      -5.383240      2.179372     -0.280739
  C      -5.533149      0.732240      0.185246
  N      -4.485384      0.290313      1.110567
  C      -4.561785      0.962646      2.402060
  C      -3.368178      0.575009      3.259591
  C      -3.240232     -0.946992      3.394017
  C      -3.349745     -1.742426      2.088210
  C      -2.034119     -1.744431      1.244829
  C      -0.919242     -2.680973      1.775741
  C       0.424948     -2.075915      1.293497
  C       0.031004     -0.889381      0.394883
  C      -1.287066     -0.418171      1.011649
  C      -4.545870     -1.150426      1.292141
  C      -9.322730      1.367272      6.405731
  C      -9.658251      1.171518      4.926304
  C      -9.628100     -0.288545      4.458890
  C      -8.233608     -0.906106      4.516354
  N      -8.203169     -2.311870      4.119301
  C      -8.579980     -2.510900      2.712888
  C      -8.148047     -3.904936      2.243218
  C      -8.151644     -4.874934      3.419043
  C      -7.069517     -4.490175      4.474831
  C      -7.580979     -4.866894      5.890518
  C      -6.662788     -4.492304      7.081624
  C      -6.936111     -5.549358      8.182405
  C      -8.152808     -6.346403      7.684245
  C      -7.968154     -6.331797      6.164733
  C      -6.927717     -2.942178      4.403704
  C      -3.453204     -2.174191     11.455152
  C      -3.366851     -3.665005     11.785876
  C      -2.526526     -4.483030     10.797829
  C      -3.126412     -4.518731      9.394481
  N      -2.330052     -5.283482      8.430853
  C      -2.396514     -6.724055      8.655202
  C      -1.421148     -7.430295      7.728240
  C      -1.644838     -7.055347      6.260246
  C      -1.794496     -5.529765      5.987589
  C      -0.431488     -4.787700      5.905724
  C      -0.505306     -3.257261      5.808021
  C       0.965710     -2.831619      5.865925
  C       1.633983     -3.849666      6.828239
  C       0.602206     -4.988102      7.033684
  C      -2.737005     -4.975820      7.069518
  H      -2.985862      4.099168     -1.966860
  H      -4.057377      4.629424     -0.653187
  H      -4.745585      4.127152     -2.210481
  H      -3.227978      2.265939     -0.266196
  H      -3.917099      1.767014     -1.807587
  H      -5.524157      2.874900      0.563346
  H      -6.213161      2.388293     -0.976649
  H      -6.542108      0.586763      0.637444
  H      -5.483970      0.072081     -0.696582
  H      -5.513897      0.697186      2.924385
  H      -4.571407      2.049473      2.245223
  H      -3.494204      0.997415      4.268732
  H      -2.465325      1.032126      2.838960
  H      -4.083484     -1.265111      4.020025
  H      -2.321430     -1.212660      3.938960
  H      -2.310500     -2.096430      0.235398
  H      -1.054143     -3.705526      1.406120
  H      -0.958468     -2.738228      2.872997
  H       1.006240     -1.713080      2.154573
  H       1.051979     -2.811676      0.771856
  H       0.796785     -0.102001      0.363495
  H      -0.137340     -1.227526     -0.640856
  H      -1.057779      0.064503      1.973162
  H      -1.855377      0.291995      0.399331
  H      -5.480799     -1.444949      1.828258
  H      -4.589774     -1.599618      0.291102
  H      -9.994457      0.771706      7.043235
  H      -8.290369      1.067557      6.638426
  H      -9.430847      2.420881      6.699872
  H     -10.662420      1.577911      4.728129
  H      -8.963464      1.764557      4.306613
  H     -10.011369     -0.334742      3.427765
  H     -10.310119     -0.895419      5.078635
  H      -7.543921     -0.299698      3.881268
  H      -7.848557     -0.850568      5.546261
  H      -9.670792     -2.402999      2.620909
  H      -8.117656     -1.729743      2.068632
  H      -8.815803     -4.254949      1.443574
  H      -7.135506     -3.865603      1.810162
  H      -8.030665     -5.906210      3.068255
  H      -9.132314     -4.838749      3.914624
  H      -8.508993     -4.275440      5.987550
  H      -5.608144     -4.509276      6.778306
  H      -6.877527     -3.474759      7.437754
  H      -7.096938     -5.098926      9.171411
  H      -6.069478     -6.222827      8.277900
  H      -9.087715     -5.826175      7.949213
  H      -8.206314     -7.359203      8.107457
  H      -8.859572     -6.656267      5.609382
  H      -7.141875     -7.013273      5.908719
  H      -6.553832     -2.558888      5.360281
  H      -6.159852     -2.682498      3.640903
  H      -3.970438     -1.991888     10.501604
  H      -4.003655     -1.627880     12.234162
  H      -2.449105     -1.728055     11.380885
  H      -4.383140     -4.092366     11.837408
  H      -2.935960     -3.785845     12.792071
  H      -1.507592     -4.064817     10.736042
  H      -2.423762     -5.507059     11.188773
  H      -3.194514     -3.490209      9.007467
  H      -4.169935     -4.906102      9.445616
  H      -3.435698     -7.094558      8.476947
  H      -2.146083     -6.943759      9.701141
  H      -0.396619     -7.186023      8.037900
  H      -1.535832     -8.520264      7.831482
  H      -2.580577     -7.529846      5.918727
  H      -0.826688     -7.482674      5.663731
  H       0.049684     -5.144000      4.976575
  H      -1.044407     -2.855348      6.681578
  H      -1.027374     -2.903551      4.909315
  H       1.412083     -2.906333      4.861744
  H       1.091652     -1.791046      6.194850
  H       1.891295     -3.383878      7.789521
  H       2.572808     -4.231285      6.403364
  H       1.072245     -5.980315      6.999095
  H       0.097618     -4.889899      8.003638
  H      -3.756539     -5.378347      6.855790
  H      -2.798294     -3.887466      6.979693
  N      -4.048185     -3.023681      5.272686
  H      -4.140294     -2.340574      6.027426
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073683222566
  N      -3.683791     -3.206428      2.359374
  C      -4.081770     -3.920182      1.125317
  C      -3.522433     -5.324689      1.101677
  N      -3.852693     -6.000370      2.368924
  C      -5.176957     -6.654879      2.364366
  C      -5.735445     -6.527639      3.770298
  N      -5.753513     -5.099119      4.119895
  Mo     -3.972454     -4.231476      4.039184
  N      -2.476317     -5.391563      4.642580
  C      -1.764838     -6.086664      3.553355
  C      -2.776368     -6.915937      2.793832
  H      -0.967286     -6.731013      3.939767
  H      -1.277884     -5.358940      2.883784
  H      -3.200932     -7.671898      3.467706
  H      -2.334990     -7.433895      1.925458
  H      -6.733883     -6.975019      3.823029
  H      -5.105666     -7.086116      4.483412
  H      -5.833896     -6.116599      1.667394
  H      -5.095694     -7.703303      2.030319
  H      -3.709231     -3.396897      0.235633
  H      -5.182572     -3.943887      1.038727
  H      -2.429483     -5.276609      1.013322
  H      -3.905160     -5.894437      0.237781
  C      -3.950969      3.911324     -1.477663
  C      -4.049047      2.475019     -0.968612
  C      -5.382543      2.180816     -0.281861
  C      -5.532439      0.733426      0.183309
  N      -4.485700      0.291526      1.109815
  C      -4.563872      0.963511      2.401354
  C      -3.371110      0.576058      3.260085
  C      -3.242766     -0.945935      3.394304
  C      -3.351082     -1.741489      2.088428
  C      -2.034511     -1.744813      1.246574
  C      -0.919251     -2.678255      1.782445
  C       0.425095     -2.071921      1.302446
  C       0.031226     -0.890514      0.397198
  C      -1.288839     -0.418533      1.009116
  C      -4.546187     -1.149277      1.290918
  C      -9.325974      1.367517      6.400652
  C      -9.660958      1.170440      4.921274
  C      -9.630367     -0.290013      4.455101
  C      -8.235756     -0.907211      4.513551
  N      -8.204806     -2.313309      4.117678
  C      -8.580899     -2.513509      2.711228
  C      -8.149015     -3.908038      2.242957
  C      -8.152538     -4.876889      3.419711
  C      -7.070463     -4.490998      4.475125
  C      -7.581704     -4.867163      5.891004
  C      -6.665795     -4.487308      7.082519
  C      -6.931713     -5.547194      8.182247
  C      -8.147187     -6.347306      7.686504
  C      -7.964242     -6.333051      6.166791
  C      -6.929293     -2.942993      4.403101
  C      -3.441129     -2.171790     11.455589
  C      -3.361472     -3.663056     11.785920
  C      -2.524578     -4.484546     10.797825
  C      -3.124839     -4.518012      9.394586
  N      -2.330469     -5.284014      8.430304
  C      -2.398724     -6.724540      8.654575
  C      -1.424761     -7.431914      7.727000
  C      -1.647984     -7.055984      6.259184
  C      -1.795995     -5.530094      5.987254
  C      -0.432352     -4.789032      5.906198
  C      -0.504531     -3.258199      5.813414
  C       0.967205     -2.834816      5.869234
  C       1.636047     -3.856576      6.827234
  C       0.602865     -4.993909      7.031924
  C      -2.738153     -4.975886      7.069295
  H      -2.983809      4.102266     -1.964180
  H      -4.057329      4.631509     -0.651732
  H      -4.743219      4.129562     -2.210148
  H      -3.227326      2.268179     -0.264677
  H      -3.914427      1.769611     -1.807092
  H      -5.524755      2.875959      0.562320
  H      -6.211698      2.389681     -0.978701
  H      -6.541917      0.587288      0.634138
  H      -5.481765      0.073689     -0.698750
  H      -5.516497      0.697614      2.922525
  H      -4.573672      2.050374      2.244780
  H      -3.498364      0.998162      4.269197
  H      -2.467995      1.033623      2.840538
  H      -4.086340     -1.264372      4.019721
  H      -2.324257     -1.211258      3.939905
  H      -2.309305     -2.101155      0.238241
  H      -1.051512     -3.703751      1.414397
  H      -0.961206     -2.733668      2.879696
  H       1.002023     -1.703447      2.164085
  H       1.056141     -2.808343      0.786620
  H       0.795790     -0.102035      0.363561
  H      -0.134428     -1.234022     -0.637225
  H      -1.062119      0.068782      1.968849
  H      -1.856865      0.288194      0.392574
  H      -5.481837     -1.444008      1.825682
  H      -4.588704     -1.598138      0.289677
  H      -9.997797      0.772353      7.038431
  H      -8.293629      1.068215      6.633951
  H      -9.434410      2.421350      6.693869
  H     -10.665136      1.576476      4.722421
  H      -8.966074      1.763088      4.301316
  H     -10.013284     -0.337153      3.423888
  H     -10.312459     -0.896508      5.075135
  H      -7.546001     -0.301202      3.878159
  H      -7.851086     -0.850688      5.543545
  H      -9.671628     -2.405421      2.618576
  H      -8.118022     -1.732989      2.066589
  H      -8.816824     -4.258866      1.443711
  H      -7.136516     -3.869176      1.809763
  H      -8.031497     -5.908471      3.069846
  H      -9.133201     -4.840338      3.915267
  H      -8.511726     -4.278656      5.986430
  H      -5.610947     -4.495769      6.779656
  H      -6.888629     -3.471845      7.439654
  H      -7.090398     -5.099209      9.172713
  H      -6.062533     -6.218052      8.273181
  H      -9.082916     -5.829006      7.952403
  H      -8.197754     -7.359996      8.110359
  H      -8.855153     -6.660515      5.612398
  H      -7.136147     -7.012255      5.910603
  H      -6.555970     -2.559009      5.359631
  H      -6.161112     -2.683459      3.640524
  H      -3.957265     -1.986850     10.501953
  H      -3.989322     -1.623256     12.234628
  H      -2.435048     -1.730084     11.381626
  H      -4.379646     -4.085945     11.837228
  H      -2.931291     -3.786064     12.792155
  H      -1.504018     -4.070330     10.735840
  H      -2.425793     -5.508894     11.188942
  H      -3.190440     -3.489105      9.008146
  H      -4.169296     -4.902859      9.445714
  H      -3.438480     -7.093696      8.476908
  H      -2.147902     -6.944732      9.700312
  H      -0.399761     -7.189455      8.036507
  H      -1.541193     -8.521737      7.829837
  H      -2.584239     -7.529183      5.917264
  H      -0.830268     -7.484037      5.662603
  H       0.047391     -5.142850      4.975379
  H      -1.040864     -2.858513      6.689686
  H      -1.028347     -2.900894      4.917136
  H       1.411224     -2.907430      4.863849
  H       1.095469     -1.795373      6.200813
  H       1.896313     -3.393843      7.789200
  H       2.573316     -4.238515      6.399212
  H       1.071233     -5.986812      6.994177
  H       0.100174     -4.896920      8.002981
  H      -3.758037     -5.377742      6.856000
  H      -2.798850     -3.887496      6.979756
  N      -4.049176     -3.023178      5.272577
  H      -4.141389     -2.339882      6.027130
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073683989019
  N      -3.684739     -3.206117      2.359122
  C      -4.083059     -3.919651      1.125075
  C      -3.523617     -5.324109      1.101148
  N      -3.853628     -5.999981      2.368382
  C      -5.177771     -6.654774      2.363906
  C      -5.735963     -6.527863      3.769991
  N      -5.754331     -5.099409      4.119780
  Mo     -3.973491     -4.231360      4.038767
  N      -2.477507     -5.391489      4.642241
  C      -1.765802     -6.086368      3.552995
  C      -2.777161     -6.915505      2.793096
  H      -0.968352     -6.730798      3.939486
  H      -1.278708     -5.358507      2.883696
  H      -3.201636     -7.671763      3.466685
  H      -2.335663     -7.433107      1.924570
  H      -6.734231     -6.975597      3.822955
  H      -5.105796     -7.086216      4.482850
  H      -5.834952     -6.116570      1.667111
  H      -5.096311     -7.703138      2.029703
  H      -3.710736     -3.396270      0.235363
  H      -5.183880     -3.943317      1.038736
  H      -2.430674     -5.275836      1.012655
  H      -3.906403     -5.893789      0.237237
  C      -3.949534      3.913589     -1.475835
  C      -4.047552      2.476993     -0.967576
  C      -5.381354      2.182185     -0.281646
  C      -5.531291      0.734493      0.182572
  N      -4.485130      0.292236      1.109564
  C      -4.564096      0.963810      2.401244
  C      -3.371825      0.576116      3.260521
  C      -3.243611     -0.945921      3.394406
  C      -3.351393     -1.741269      2.088362
  C      -2.034218     -1.745298      1.247537
  C      -0.919159     -2.677731      1.785735
  C       0.425560     -2.070840      1.307602
  C       0.032306     -0.891475      0.399487
  C      -1.288845     -0.419078      1.008778
  C      -4.545819     -1.148638      1.290109
  C      -9.328577      1.367622      6.397588
  C      -9.663277      1.169661      4.918260
  C      -9.632446     -0.291053      4.452909
  C      -8.237727     -0.907975      4.511832
  N      -8.206420     -2.314295      4.116765
  C      -8.582409     -2.515289      2.710403
  C      -8.150560     -3.910102      2.242921
  C      -8.153568     -4.878229      3.420262
  C      -7.071326     -4.491505      4.475184
  C      -7.582193     -4.867648      5.891207
  C      -6.666083     -4.487752      7.082795
  C      -6.928899     -5.550013      8.180887
  C      -8.145690     -6.348868      7.686642
  C      -7.964779     -6.333620      6.166714
  C      -6.930727     -2.943439      4.402433
  C      -3.431999     -2.168287     11.454894
  C      -3.356283     -3.659652     11.785731
  C      -2.521986     -4.483790     10.797585
  C      -3.123251     -4.516681      9.394747
  N      -2.330292     -5.283444      8.429909
  C      -2.398504     -6.723870      8.654961
  C      -1.425644     -7.431875      7.726664
  C      -1.649895     -7.056185      6.258951
  C      -1.797418     -5.530268      5.987020
  C      -0.433592     -4.789533      5.906364
  C      -0.505233     -3.258521      5.815927
  C       0.966717     -2.835903      5.871245
  C       1.635556     -3.859033      6.827736
  C       0.602322     -4.996569      7.031089
  C      -2.739369     -4.975991      7.069169
  H      -2.982078      4.105067     -1.961560
  H      -4.056694      4.633305     -0.649596
  H      -4.741328      4.131982     -2.208766
  H      -3.226140      2.269965     -0.263345
  H      -3.912407      1.772035     -1.806351
  H      -5.524098      2.876825      0.562862
  H      -6.210195      2.391320     -0.978784
  H      -6.541054      0.587888      0.632628
  H      -5.479824      0.075280     -0.699831
  H      -5.517025      0.697738      2.921776
  H      -4.573830      2.050725      2.244993
  H      -3.499610      0.997948      4.269677
  H      -2.468466      1.033766      2.841549
  H      -4.087438     -1.264464      4.019444
  H      -2.325312     -1.211340      3.940327
  H      -2.308083     -2.103218      0.239528
  H      -1.050242     -3.703503      1.417979
  H      -0.962833     -2.732734      2.882945
  H       1.000056     -1.700078      2.169889
  H       1.058645     -2.807464      0.794574
  H       0.796457     -0.102617      0.365340
  H      -0.131759     -1.237135     -0.634487
  H      -1.063599      0.070065      1.967907
  H      -1.856361      0.286354      0.390292
  H      -5.481947     -1.443459      1.824009
  H      -4.587585     -1.597130      0.288665
  H     -10.000459      0.772747      7.035579
  H      -8.296238      1.068588      6.631267
  H      -9.437203      2.421610      6.690191
  H     -10.667465      1.575489      4.719017
  H      -8.968354      1.762032      4.298076
  H     -10.015235     -0.338817      3.421679
  H     -10.314514     -0.897305      5.073208
  H      -7.548061     -0.302198      3.876119
  H      -7.853165     -0.850742      5.541827
  H      -9.673116     -2.407168      2.617621
  H      -8.119425     -1.735123      2.065399
  H      -8.818589     -4.261524      1.444118
  H      -7.138218     -3.871460      1.809343
  H      -8.032437     -5.909992      3.070946
  H      -9.134092     -4.841613      3.916082
  H      -8.512122     -4.279082      5.986898
  H      -5.611316     -4.492859      6.779516
  H      -6.891548     -3.473531      7.441837
  H      -7.084579     -5.104275      9.172844
  H      -6.059520     -6.221202      8.267592
  H      -9.080631     -5.830027      7.954287
  H      -8.196347     -7.361827      8.109858
  H      -8.856425     -6.660488      5.613156
  H      -7.137150     -7.012859      5.909166
  H      -6.557388     -2.558847      5.358707
  H      -6.162705     -2.683991      3.639623
  H      -3.948176     -1.982205     10.501513
  H      -3.978180     -1.617945     12.234074
  H      -2.424743     -1.729395     11.380087
  H      -4.375580     -4.079753     11.837669
  H      -2.926010     -3.783474     12.791824
  H      -1.500515     -4.071949     10.734651
  H      -2.425294     -5.508088     11.189347
  H      -3.187942     -3.487694      9.008361
  H      -4.168095     -4.900360      9.446587
  H      -3.438501     -7.093021      8.478666
  H      -2.146518     -6.943600      9.700518
  H      -0.400241     -7.189759      8.035158
  H      -1.542421     -8.521629      7.829918
  H      -2.586648     -7.528931      5.917785
  H      -0.832837     -7.484784      5.661861
  H       0.045497     -5.142088      4.974739
  H      -1.040509     -2.860063      6.693408
  H      -1.029770     -2.899620      4.920699
  H       1.410048     -2.907798      4.865489
  H       1.095785     -1.796883      6.203816
  H       1.895964     -3.397594      7.790300
  H       2.572780     -4.240483      6.399167
  H       1.070562     -5.989467      6.991266
  H       0.100337     -4.901121      8.002661
  H      -3.759260     -5.378326      6.856811
  H      -2.800609     -3.887649      6.979297
  N      -4.050113     -3.023134      5.272258
  H      -4.142603     -2.339859      6.026794
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073684331383
  N      -3.684756     -3.206012      2.359426
  C      -4.082743     -3.919580      1.125285
  C      -3.523267     -5.324016      1.101402
  N      -3.853369     -5.999945      2.368567
  C      -5.177473     -6.654798      2.363985
  C      -5.735828     -6.527924      3.770017
  N      -5.754253     -5.099463      4.119850
  Mo     -3.973435     -4.231340      4.039037
  N      -2.477281     -5.391346      4.642404
  C      -1.765554     -6.086108      3.553112
  C      -2.776855     -6.915390      2.793304
  H      -0.967937     -6.730388      3.939507
  H      -1.278661     -5.358165      2.883752
  H      -3.201281     -7.671632      3.466943
  H      -2.335325     -7.433013      1.924806
  H      -6.734099     -6.975649      3.822817
  H      -5.105754     -7.086293      4.482948
  H      -5.834616     -6.116608      1.667143
  H      -5.095946     -7.703152      2.029774
  H      -3.710253     -3.396156      0.235669
  H      -5.183545     -3.943310      1.038715
  H      -2.430315     -5.275748      1.013010
  H      -3.905957     -5.893672      0.237432
  C      -3.949875      3.912511     -1.477142
  C      -4.048021      2.476079     -0.968453
  C      -5.381853      2.181561     -0.282473
  C      -5.531856      0.734033      0.182237
  N      -4.485738      0.292067      1.109415
  C      -4.564831      0.963923      2.400948
  C      -3.372626      0.576454      3.260425
  C      -3.244345     -0.945543      3.394637
  C      -3.351800     -1.741078      2.088685
  C      -2.034578     -1.744677      1.247941
  C      -0.919642     -2.677560      1.785537
  C       0.425090     -2.070863      1.307158
  C       0.031942     -0.890465      0.400313
  C      -1.289065     -0.418369      1.010147
  C      -4.546295     -1.148770      1.290295
  C      -9.327917      1.367917      6.397572
  C      -9.662116      1.170189      4.918102
  C      -9.631483     -0.290481      4.452600
  C      -8.236959     -0.907785      4.511990
  N      -8.205907     -2.314081      4.116815
  C      -8.581693     -2.514900      2.710374
  C      -8.150065     -3.909778      2.242879
  C      -8.153512     -4.877936      3.420194
  C      -7.071256     -4.491550      4.475215
  C      -7.582191     -4.867567      5.891259
  C      -6.665912     -4.487732      7.082676
  C      -6.929082     -5.549548      8.181094
  C      -8.145935     -6.348385      7.686935
  C      -7.965030     -6.333430      6.166992
  C      -6.930376     -2.943495      4.402663
  C      -3.432236     -2.169342     11.455596
  C      -3.356892     -3.660819     11.786035
  C      -2.522503     -4.484774     10.797839
  C      -3.123565     -4.517394      9.394909
  N      -2.330400     -5.283924      8.430070
  C      -2.398792     -6.724403      8.654687
  C      -1.425674     -7.432205      7.726520
  C      -1.649562     -7.056174      6.258835
  C      -1.797120     -5.530206      5.987113
  C      -0.433309     -4.789397      5.906339
  C      -0.505027     -3.258399      5.815747
  C       0.966927     -2.835741      5.870854
  C       1.635890     -3.858696      6.827453
  C       0.602638     -4.996174      7.031076
  C      -2.739079     -4.976026      7.069316
  H      -2.982436      4.103735     -1.962997
  H      -4.056895      4.632491     -0.651116
  H      -4.741699      4.130766     -2.210083
  H      -3.226642      2.269199     -0.264138
  H      -3.912890      1.770862     -1.807012
  H      -5.524593      2.876491      0.561796
  H      -6.210661      2.390502     -0.979707
  H      -6.541642      0.587616      0.632295
  H      -5.480385      0.074521     -0.699942
  H      -5.517798      0.697927      2.921449
  H      -4.574586      2.050804      2.244471
  H      -3.500545      0.998491      4.269479
  H      -2.469231      1.034050      2.841460
  H      -4.088298     -1.264041      4.019523
  H      -2.326161     -1.210812      3.940819
  H      -2.308425     -2.101858      0.239661
  H      -1.051058     -3.703183      1.417491
  H      -0.962999     -2.732834      2.882746
  H       1.000424     -1.701309      2.169398
  H       1.057420     -2.807358      0.793004
  H       0.796257     -0.101738      0.366866
  H      -0.132298     -1.235035     -0.633989
  H      -1.063739      0.070033      1.969650
  H      -1.856575      0.287576      0.392237
  H      -5.482380     -1.443578      1.824269
  H      -4.588008     -1.597490      0.288957
  H     -10.000171      0.773136      7.035257
  H      -8.295736      1.068619      6.631605
  H      -9.436402      2.421903      6.690235
  H     -10.666131      1.576282      4.718527
  H      -8.966818      1.762453      4.298238
  H     -10.013882     -0.338023      3.421217
  H     -10.313955     -0.896621      5.072563
  H      -7.546884     -0.302135      3.876591
  H      -7.852745     -0.850760      5.542127
  H      -9.672363     -2.406547      2.617417
  H      -8.118443     -1.734808      2.065475
  H      -8.818029     -4.261009      1.443939
  H      -7.137632     -3.871322      1.809501
  H      -8.032688     -5.909741      3.070914
  H      -9.134077     -4.840970      3.915908
  H      -8.512048     -4.278860      5.986883
  H      -5.611197     -4.493512      6.779244
  H      -6.890742     -3.473266      7.441416
  H      -7.084847     -5.103457      9.172878
  H      -6.059851     -6.220874      8.268190
  H      -9.080828     -5.829397      7.954453
  H      -8.196709     -7.361264      8.110322
  H      -8.856781     -6.660205      5.613549
  H      -7.137596     -7.012926      5.909505
  H      -6.557181     -2.559066      5.359070
  H      -6.162183     -2.684080      3.640028
  H      -3.948186     -1.982904     10.502159
  H      -3.978445     -1.619076     12.234807
  H      -2.424847     -1.730710     11.381129
  H      -4.376270     -4.080763     11.837613
  H      -2.926860     -3.784993     12.792188
  H      -1.501015     -4.072950     10.735137
  H      -2.425893     -5.509173     11.189362
  H      -3.188307     -3.488340      9.008708
  H      -4.168384     -4.901179      9.446531
  H      -3.438742     -7.093428      8.477900
  H      -2.147203     -6.944443      9.700274
  H      -0.400375     -7.190181      8.035370
  H      -1.542509     -8.521980      7.829461
  H      -2.586205     -7.528927      5.917369
  H      -0.832345     -7.484587      5.661831
  H       0.045780     -5.141995      4.974731
  H      -1.040269     -2.859835      6.693202
  H      -1.029601     -2.899575      4.920505
  H       1.410151     -2.907748      4.865066
  H       1.096001     -1.796667      6.203264
  H       1.896320     -3.397087      7.789923
  H       2.573074     -4.240190      6.398849
  H       1.070806     -5.989110      6.991512
  H       0.100648     -4.900483      8.002620
  H      -3.759005     -5.378121      6.856657
  H      -2.800088     -3.887655      6.979672
  N      -4.050215     -3.023171      5.272579
  H      -4.142692     -2.339951      6.027165
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073684627921
  N      -3.684824     -3.205954      2.359614
  C      -4.082420     -3.919554      1.125355
  C      -3.523129     -5.324062      1.101604
  N      -3.853428     -5.999965      2.368720
  C      -5.177559     -6.654727      2.364069
  C      -5.735963     -6.527875      3.770088
  N      -5.754345     -5.099416      4.119981
  Mo     -3.973494     -4.231297      4.039217
  N      -2.477231     -5.391248      4.642471
  C      -1.765624     -6.086104      3.553159
  C      -2.776996     -6.915459      2.793537
  H      -0.967902     -6.730294      3.939478
  H      -1.278862     -5.358211      2.883650
  H      -3.201476     -7.671562      3.467299
  H      -2.335527     -7.433242      1.925104
  H      -6.734264     -6.975532      3.822772
  H      -5.105962     -7.086296      4.483043
  H      -5.834650     -6.116456      1.667239
  H      -5.096103     -7.703069      2.029813
  H      -3.709555     -3.396177      0.235868
  H      -5.183196     -3.943166      1.038410
  H      -2.430162     -5.275981      1.013319
  H      -3.905799     -5.893666      0.237589
  C      -3.948991      3.911600     -1.478081
  C      -4.047533      2.475296     -0.969117
  C      -5.381598      2.181128     -0.283456
  C      -5.531879      0.733752      0.181636
  N      -4.486044      0.291959      1.109211
  C      -4.565549      0.963972      2.400643
  C      -3.373578      0.576658      3.260512
  C      -3.245184     -0.945314      3.394888
  C      -3.352138     -1.740948      2.088945
  C      -2.034751     -1.744151      1.248420
  C      -0.919905     -2.677271      1.785716
  C       0.424834     -2.070754      1.307075
  C       0.031773     -0.889557      0.401218
  C      -1.289179     -0.417749      1.011375
  C      -4.546561     -1.148852      1.290289
  C      -9.328941      1.367822      6.397630
  C      -9.662119      1.170386      4.917894
  C      -9.631363     -0.290198      4.452138
  C      -8.236975     -0.907706      4.512364
  N      -8.205869     -2.313953      4.116986
  C      -8.581215     -2.514575      2.710396
  C      -8.149677     -3.909493      2.242931
  C      -8.153575     -4.877639      3.420252
  C      -7.071358     -4.491530      4.475371
  C      -7.582410     -4.867606      5.891368
  C      -6.665983     -4.488029      7.082733
  C      -6.928746     -5.550202      8.180855
  C      -8.146036     -6.348536      7.687010
  C      -7.965612     -6.333401      6.166997
  C      -6.930426     -2.943445      4.403149
  C      -3.429950     -2.169338     11.455905
  C      -3.356484     -3.660978     11.786062
  C      -2.522704     -4.485591     10.797933
  C      -3.123725     -4.517881      9.394981
  N      -2.330544     -5.284295      8.430085
  C      -2.399011     -6.724805      8.654417
  C      -1.425686     -7.432435      7.726344
  C      -1.649331     -7.056156      6.258682
  C      -1.796996     -5.530149      5.987107
  C      -0.433279     -4.789115      5.906301
  C      -0.505250     -3.258100      5.816164
  C       0.966686     -2.835308      5.870891
  C       1.636021     -3.858329      6.827169
  C       0.602890     -4.995928      7.030817
  C      -2.739001     -4.976109      7.069338
  H      -2.981436      4.102514     -1.963821
  H      -4.055988      4.631779     -0.652226
  H      -4.740652      4.129865     -2.211195
  H      -3.226387      2.268420     -0.264523
  H      -3.912266      1.769883     -1.807490
  H      -5.524508      2.876317      0.560568
  H      -6.210169      2.389967     -0.980999
  H      -6.541799      0.587570      0.631458
  H      -5.480246      0.073991     -0.700347
  H      -5.518651      0.697979      2.920890
  H      -4.575310      2.050834      2.244053
  H      -3.501856      0.998760      4.269495
  H      -2.470086      1.034289      2.841810
  H      -4.089322     -1.263866      4.019497
  H      -2.327171     -1.210438      3.941423
  H      -2.308435     -2.100842      0.239914
  H      -1.051517     -3.702818      1.417547
  H      -0.963052     -2.732605      2.882925
  H       1.000957     -1.702227      2.169221
  H       1.056486     -2.807183      0.791975
  H       0.796188     -0.100904      0.368351
  H      -0.132532     -1.233281     -0.633348
  H      -1.063931      0.070175      1.971152
  H      -1.856687      0.288512      0.393816
  H      -5.482692     -1.443650      1.824168
  H      -4.588085     -1.597696      0.289011
  H     -10.001716      0.773021      7.034744
  H      -8.296965      1.068364      6.632355
  H      -9.437502      2.421774      6.690382
  H     -10.665940      1.576643      4.717685
  H      -8.966310      1.762670      4.298624
  H     -10.013045     -0.337479      3.420479
  H     -10.314355     -0.896360      5.071508
  H      -7.546402     -0.302039      3.877518
  H      -7.853404     -0.850901      5.542755
  H      -9.671835     -2.406032      2.617093
  H      -8.117620     -1.734532      2.065691
  H      -8.817501     -4.260594      1.443819
  H      -7.137128     -3.871162      1.809821
  H      -8.033047     -5.909517      3.071085
  H      -9.134188     -4.840301      3.915845
  H      -8.512178     -4.278745      5.986956
  H      -5.611352     -4.493611      6.779059
  H      -6.890807     -3.473684      7.441808
  H      -7.083765     -5.104546      9.172952
  H      -6.059663     -6.221839      8.267100
  H      -9.080647     -5.829217      7.954884
  H      -8.197049     -7.361463      8.110245
  H      -8.857691     -6.659749      5.613834
  H      -7.138580     -7.013235      5.909098
  H      -6.557578     -2.559183      5.359773
  H      -6.162030     -2.683866      3.640794
  H      -3.945469     -1.982087     10.502387
  H      -3.975628     -1.618518     12.235095
  H      -2.421968     -1.732039     11.381747
  H      -4.376348     -4.079784     11.837246
  H      -2.926875     -3.785844     12.792312
  H      -1.500929     -4.074486     10.735246
  H      -2.426822     -5.510062     11.189453
  H      -3.188402     -3.488757      9.008940
  H      -4.168571     -4.901604      9.446516
  H      -3.438905     -7.093796      8.477278
  H      -2.147694     -6.945033      9.700027
  H      -0.400474     -7.190455      8.035458
  H      -1.542547     -8.522227      7.829039
  H      -2.585884     -7.528950      5.917019
  H      -0.831997     -7.484397      5.661719
  H       0.045720     -5.141325      4.974512
  H      -1.040268     -2.859843      6.693893
  H      -1.030097     -2.899019      4.921177
  H       1.409598     -2.907104      4.864956
  H       1.095769     -1.796269      6.203418
  H       1.896501     -3.396831      7.789671
  H       2.573164     -4.239605      6.398300
  H       1.071060     -5.988853      6.991122
  H       0.101024     -4.900352      8.002434
  H      -3.758920     -5.378130      6.856486
  H      -2.799950     -3.887722      6.979818
  N      -4.050217     -3.023118      5.272764
  H      -4.142577     -2.339874      6.027345
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073684795309
  N      -3.685442     -3.205678      2.359837
  C      -4.082821     -3.919191      1.125463
  C      -3.523495     -5.323678      1.101634
  N      -3.853746     -5.999728      2.368684
  C      -5.177775     -6.654685      2.364016
  C      -5.736170     -6.528027      3.770066
  N      -5.754752     -5.099592      4.120090
  Mo     -3.974024     -4.231179      4.039344
  N      -2.477585     -5.390974      4.642443
  C      -1.765915     -6.085612      3.553038
  C      -2.777172     -6.915098      2.793412
  H      -0.968006     -6.729637      3.939240
  H      -1.279369     -5.357567      2.883543
  H      -3.201524     -7.671308      3.467133
  H      -2.335645     -7.432757      1.924932
  H      -6.734398     -6.975835      3.822695
  H      -5.106071     -7.086403      4.482966
  H      -5.834972     -6.116470      1.667243
  H      -5.096174     -7.702992      2.029683
  H      -3.709819     -3.395727      0.236084
  H      -5.183585     -3.942810      1.038356
  H      -2.430527     -5.275562      1.013345
  H      -3.906140     -5.893208      0.237558
  C      -3.947947      3.911690     -1.478215
  C      -4.046812      2.475393     -0.969291
  C      -5.381139      2.181355     -0.284087
  C      -5.531689      0.734008      0.181010
  N      -4.486286      0.292225      1.109077
  C      -4.566345      0.964277      2.400454
  C      -3.374740      0.576979      3.260831
  C      -3.246414     -0.944986      3.395307
  C      -3.352762     -1.740652      2.089328
  C      -2.035029     -1.743810      1.249352
  C      -0.920399     -2.676871      1.787142
  C       0.424498     -2.070575      1.308634
  C       0.031786     -0.889134      0.402927
  C      -1.289411     -0.417388      1.012591
  C      -4.546873     -1.148584      1.290170
  C      -9.330627      1.367957      6.395779
  C      -9.662571      1.170392      4.915785
  C      -9.631717     -0.290249      4.450213
  C      -8.237489     -0.907991      4.511597
  N      -8.206326     -2.314327      4.116519
  C      -8.581161     -2.515204      2.709829
  C      -8.149862     -3.910380      2.242881
  C      -8.154097     -4.878074      3.420563
  C      -7.071809     -4.491861      4.475539
  C      -7.582719     -4.867788      5.891638
  C      -6.665963     -4.488266      7.082810
  C      -6.927532     -5.551123      8.180488
  C      -8.145525     -6.348857      7.687505
  C      -7.966195     -6.333515      6.167356
  C      -6.930956     -2.943747      4.403200
  C      -3.424202     -2.168459     11.456363
  C      -3.354244     -3.660346     11.786224
  C      -2.522022     -4.486544     10.798107
  C      -3.123289     -4.518104      9.395237
  N      -2.330600     -5.284609      8.430029
  C      -2.399208     -6.725132      8.654209
  C      -1.426060     -7.432749      7.725939
  C      -1.649763     -7.056173      6.258360
  C      -1.797357     -5.530100      5.987042
  C      -0.433642     -4.789021      5.906344
  C      -0.505578     -3.257930      5.817404
  C       0.966446     -2.835395      5.871562
  C       1.636004     -3.858878      6.827176
  C       0.602951     -4.996670      7.030320
  C      -2.739303     -4.976235      7.069412
  H      -2.980224      4.102496     -1.963659
  H      -4.055115      4.631876     -0.652389
  H      -4.739362      4.130045     -2.211569
  H      -3.225925      2.268425     -0.264424
  H      -3.911336      1.769971     -1.807623
  H      -5.524293      2.876594      0.559855
  H      -6.209445      2.390230     -0.981933
  H      -6.541818      0.587890      0.630376
  H      -5.479668      0.074210     -0.700920
  H      -5.519669      0.698288      2.920297
  H      -4.576040      2.051137      2.243845
  H      -3.503442      0.999112      4.269748
  H      -2.471057      1.034570      2.842489
  H      -4.090841     -1.263540      4.019528
  H      -2.328657     -1.210063      3.942292
  H      -2.308270     -2.100548      0.240739
  H      -1.051972     -3.702502      1.419194
  H      -0.963794     -2.731894      2.884359
  H       1.000829     -1.702473      2.170818
  H       1.055909     -2.807093      0.793352
  H       0.796235     -0.100497      0.370514
  H      -0.132118     -1.232619     -0.631779
  H      -1.064669      0.070634      1.972437
  H      -1.856712      0.288805      0.394762
  H      -5.483219     -1.443368      1.823678
  H      -4.587986     -1.597438      0.288883
  H     -10.004056      0.773363      7.032393
  H      -8.298907      1.068362      6.631454
  H      -9.439260      2.421968      6.688291
  H     -10.666140      1.576825      4.714676
  H      -8.966121      1.762464      4.297033
  H     -10.012571     -0.337559      3.418252
  H     -10.315322     -0.896216      5.069100
  H      -7.546362     -0.302555      3.877125
  H      -7.854638     -0.851040      5.542249
  H      -9.671707     -2.406356      2.616078
  H      -8.117077     -1.735475      2.065093
  H      -8.817671     -4.261622      1.443820
  H      -7.137258     -3.872413      1.809875
  H      -8.033925     -5.910149      3.071862
  H      -9.134698     -4.840187      3.916130
  H      -8.512372     -4.278759      5.987282
  H      -5.611454     -4.492958      6.778705
  H      -6.891331     -3.474256      7.442495
  H      -7.081152     -5.106201      9.173132
  H      -6.058495     -6.223051      8.265057
  H      -9.079699     -5.829142      7.956149
  H      -8.196664     -7.361842      8.110584
  H      -8.858799     -6.659433      5.614791
  H      -7.139644     -7.013669      5.908766
  H      -6.558439     -2.559332      5.359905
  H      -6.162374     -2.684176      3.641027
  H      -3.939167     -1.979788     10.502824
  H      -3.968640     -1.616479     12.235596
  H      -2.415149     -1.733620     11.382381
  H      -4.375050     -4.076887     11.837100
  H      -2.925137     -3.786378     12.792543
  H      -1.499598     -4.077090     10.735186
  H      -2.427726     -5.511112     11.189754
  H      -3.187495     -3.488835      9.009494
  H      -4.168327     -4.901288      9.446836
  H      -3.439143     -7.094019      8.477121
  H      -2.147802     -6.945508      9.699764
  H      -0.400789     -7.190986      8.035009
  H      -1.543094     -8.522541      7.828439
  H      -2.586381     -7.528826      5.916679
  H      -0.832512     -7.484382      5.661266
  H       0.045035     -5.140476      4.974112
  H      -1.039963     -2.860315      6.695810
  H      -1.030932     -2.898057      4.923024
  H       1.408834     -2.906936      4.865375
  H       1.095909     -1.796499      6.204394
  H       1.896404     -3.397848      7.789924
  H       2.573178     -4.239782      6.398058
  H       1.071061     -5.989590      6.989740
  H       0.101433     -4.901767      8.002181
  H      -3.759234     -5.378279      6.856650
  H      -2.800327     -3.887847      6.980012
  N      -4.050826     -3.023079      5.272977
  H      -4.143240     -2.339941      6.027642
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073684468853
  N      -3.685709     -3.205585      2.359891
  C      -4.082948     -3.919050      1.125448
  C      -3.523692     -5.323566      1.101628
  N      -3.854000     -5.999652      2.368644
  C      -5.178015     -6.654621      2.363954
  C      -5.736394     -6.528041      3.770020
  N      -5.755031     -5.099618      4.120103
  Mo     -3.974320     -4.231122      4.039361
  N      -2.477842     -5.390880      4.642416
  C      -1.766190     -6.085526      3.553006
  C      -2.777434     -6.915027      2.793388
  H      -0.968246     -6.729513      3.939194
  H      -1.279673     -5.357479      2.883497
  H      -3.201799     -7.671232      3.467106
  H      -2.335900     -7.432690      1.924914
  H      -6.734603     -6.975888      3.822619
  H      -5.106265     -7.086415      4.482893
  H      -5.835233     -6.116393      1.667212
  H      -5.096409     -7.702914      2.029577
  H      -3.709782     -3.395584      0.236138
  H      -5.183701     -3.942598      1.038193
  H      -2.430718     -5.275505      1.013366
  H      -3.906330     -5.893047      0.237517
  C      -3.947016      3.911824     -1.478117
  C      -4.046109      2.475504     -0.969301
  C      -5.380627      2.181520     -0.284449
  C      -5.531368      0.734172      0.180585
  N      -4.486275      0.292359      1.108985
  C      -4.566743      0.964374      2.400357
  C      -3.375378      0.577077      3.261060
  C      -3.247061     -0.944890      3.395525
  C      -3.353006     -1.740543      2.089498
  C      -2.035050     -1.743678      1.249854
  C      -0.920513     -2.676624      1.787995
  C       0.424463     -2.070440      1.309541
  C       0.031912     -0.888935      0.403838
  C      -1.289440     -0.417235      1.013185
  C      -4.546905     -1.148458      1.290021
  C      -9.332277      1.367785      6.394971
  C      -9.663358      1.170230      4.914783
  C      -9.632307     -0.290408      4.449213
  C      -8.238125     -0.908177      4.511299
  N      -8.206794     -2.314540      4.116314
  C      -8.581290     -2.515515      2.709549
  C      -8.150041     -3.910795      2.242841
  C      -8.154411     -4.878270      3.420695
  C      -7.072115     -4.491976      4.475601
  C      -7.582992     -4.867926      5.891709
  C      -6.666129     -4.488514      7.082870
  C      -6.926891     -5.552005      8.180086
  C      -8.145300     -6.349315      7.687525
  C      -7.966614     -6.333651      6.167296
  C      -6.931413     -2.943826      4.403260
  C      -3.419650     -2.167419     11.456480
  C      -3.352603     -3.659482     11.786189
  C      -2.521614     -4.487052     10.798185
  C      -3.123022     -4.518106      9.395361
  N      -2.330692     -5.284729      8.429965
  C      -2.399326     -6.725251      8.654139
  C      -1.426276     -7.432869      7.725761
  C      -1.650030     -7.056177      6.258218
  C      -1.797632     -5.530080      5.987002
  C      -0.433947     -4.788919      5.906393
  C      -0.505924     -3.257782      5.818239
  C       0.966131     -2.835338      5.872077
  C       1.635862     -3.859112      6.827249
  C       0.602919     -4.997086      7.030025
  C      -2.739584     -4.976328      7.069422
  H      -2.979165      4.102585     -1.963325
  H      -4.054322      4.631970     -0.652274
  H      -4.738243      4.130278     -2.211643
  H      -3.225412      2.268437     -0.264241
  H      -3.910475      1.770122     -1.807640
  H      -5.523967      2.876753      0.559465
  H      -6.208740      2.390451     -0.982508
  H      -6.541646      0.588075      0.629614
  H      -5.479064      0.074388     -0.701339
  H      -5.520209      0.698328      2.919908
  H      -4.576426      2.051238      2.243786
  H      -3.504376      0.999172      4.269956
  H      -2.471584      1.034689      2.842989
  H      -4.091673     -1.263482      4.019483
  H      -2.329468     -1.209940      3.942796
  H      -2.308013     -2.100518      0.241198
  H      -1.052014     -3.702337      1.420257
  H      -0.964070     -2.731384      2.885219
  H       1.000892     -1.702512      2.171731
  H       1.055761     -2.807015      0.794198
  H       0.796352     -0.100281      0.371633
  H      -0.131753     -1.232360     -0.630924
  H      -1.065011      0.070897      1.973046
  H      -1.856633      0.288871      0.395158
  H      -5.483401     -1.443258      1.823256
  H      -4.587733     -1.597269      0.288704
  H     -10.006109      0.773226      7.031190
  H      -8.300710      1.068160      6.631275
  H      -9.441045      2.421804      6.687407
  H     -10.666791      1.576712      4.713094
  H      -8.966522      1.762272      4.296436
  H     -10.012617     -0.337691      3.417052
  H     -10.316255     -0.896359      5.067738
  H      -7.546707     -0.302777      3.877110
  H      -7.855742     -0.851164      5.542122
  H      -9.671796     -2.406547      2.615520
  H      -8.116950     -1.735909      2.064847
  H      -8.817820     -4.262124      1.443795
  H      -7.137409     -3.872960      1.809895
  H      -8.034400     -5.910449      3.072241
  H      -9.135006     -4.840134      3.916253
  H      -8.512598     -4.278831      5.987380
  H      -5.611682     -4.492449      6.778570
  H      -6.892008     -3.474802      7.443080
  H      -7.079621     -5.107728      9.173154
  H      -6.057854     -6.224098      8.263459
  H      -9.079210     -5.829390      7.956691
  H      -8.196520     -7.362388      8.110380
  H      -8.859526     -6.659243      5.615038
  H      -7.140344     -7.013959      5.908209
  H      -6.559109     -2.559339      5.360025
  H      -6.162763     -2.684166      3.641187
  H      -3.934053     -1.977636     10.502860
  H      -3.963160     -1.614457     12.235661
  H      -2.409721     -1.734588     11.382729
  H      -4.374185     -4.074147     11.836776
  H      -2.923976     -3.786415     12.792599
  H      -1.498656     -4.078960     10.735084
  H      -2.428637     -5.511668     11.190024
  H      -3.186833     -3.488739      9.009799
  H      -4.168216     -4.900853      9.446990
  H      -3.439278     -7.094128      8.477136
  H      -2.147821     -6.945648      9.699665
  H      -0.400973     -7.191192      8.034787
  H      -1.543378     -8.522660      7.828185
  H      -2.586673     -7.528788      5.916547
  H      -0.832818     -7.484363      5.661056
  H       0.044542     -5.139862      4.973879
  H      -1.039932     -2.860620      6.697080
  H      -1.031608     -2.897421      4.924247
  H       1.408212     -2.906666      4.865738
  H       1.095775     -1.796535      6.205134
  H       1.896181     -3.398393      7.790166
  H       2.573082     -4.239724      6.397979
  H       1.071052     -5.989974      6.988848
  H       0.101616     -4.902675      8.002042
  H      -3.759495     -5.378466      6.856731
  H      -2.800729     -3.887945      6.980043
  N      -4.051096     -3.023043      5.273018
  H      -4.143497     -2.339939      6.027717
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073685010439
  N      -3.686618     -3.205262      2.359979
  C      -4.083577     -3.918604      1.125386
  C      -3.524229     -5.323084      1.101486
  N      -3.854551     -5.999352      2.368402
  C      -5.178474     -6.654489      2.363641
  C      -5.736799     -6.528222      3.769764
  N      -5.755692     -5.099857      4.120078
  Mo     -3.975120     -4.231010      4.039315
  N      -2.478513     -5.390614      4.642256
  C      -1.766783     -6.085116      3.552807
  C      -2.777905     -6.914661      2.793095
  H      -0.968751     -6.729018      3.938954
  H      -1.280348     -5.356962      2.883366
  H      -3.202214     -7.670976      3.466722
  H      -2.336293     -7.432193      1.924584
  H      -6.734910     -6.976281      3.822327
  H      -5.106520     -7.086581      4.482512
  H      -5.835804     -6.116263      1.667006
  H      -5.096742     -7.702725      2.029107
  H      -3.710238     -3.395033      0.236211
  H      -5.184312     -3.942168      1.037915
  H      -2.431250     -5.274920      1.013293
  H      -3.906756     -5.892490      0.237275
  C      -3.945258      3.912515     -1.477655
  C      -4.044746      2.476111     -0.969151
  C      -5.379711      2.182084     -0.285187
  C      -5.530780      0.734685      0.179581
  N      -4.486403      0.292804      1.108758
  C      -4.567887      0.964663      2.400140
  C      -3.377090      0.577372      3.261618
  C      -3.248777     -0.944602      3.396019
  C      -3.353775     -1.740200      2.089873
  C      -2.035238     -1.743426      1.251137
  C      -0.920957     -2.675989      1.790459
  C       0.424301     -2.069727      1.312901
  C       0.032269     -0.888624      0.406449
  C      -1.289694     -0.416945      1.014467
  C      -4.547111     -1.148040      1.289575
  C      -9.335374      1.367464      6.392668
  C      -9.664944      1.169739      4.912168
  C      -9.633561     -0.290959      4.446800
  C      -8.239454     -0.908756      4.510156
  N      -8.207837     -2.315233      4.115560
  C      -8.581704     -2.516581      2.708679
  C      -8.150601     -3.912135      2.242609
  C      -8.155179     -4.879056      3.420903
  C      -7.072858     -4.492449      4.475629
  C      -7.583573     -4.868336      5.891815
  C      -6.666631     -4.488660      7.082936
  C      -6.925297     -5.553500      8.179265
  C      -8.144439     -6.350231      7.687773
  C      -7.967100     -6.334114      6.167384
  C      -6.932448     -2.944251      4.403100
  C      -3.409031     -2.164761     11.456678
  C      -3.348551     -3.657181     11.786067
  C      -2.520418     -4.487929     10.798318
  C      -3.122126     -4.517703      9.395588
  N      -2.330826     -5.284826      8.429764
  C      -2.399768     -6.725318      8.654049
  C      -1.427201     -7.433190      7.725340
  C      -1.651112     -7.056263      6.257881
  C      -1.798436     -5.530093      5.986870
  C      -0.434664     -4.789050      5.906534
  C      -0.506357     -3.257786      5.820330
  C       0.965870     -2.835888      5.873477
  C       1.635841     -3.860733      6.827321
  C       0.602791     -4.998777      7.029332
  C      -2.740279     -4.976419      7.069411
  H      -2.977092      4.103314     -1.962218
  H      -4.053053      4.632520     -0.651753
  H      -4.736013      4.131135     -2.211642
  H      -3.224503      2.268872     -0.263617
  H      -3.908642      1.770867     -1.807530
  H      -5.523573      2.877230      0.558711
  H      -6.207368      2.391118     -0.983755
  H      -6.541409      0.588507      0.627790
  H      -5.477732      0.075007     -0.702375
  H      -5.521691      0.698438      2.918977
  H      -4.577574      2.051543      2.243699
  H      -3.506796      0.999346      4.270470
  H      -2.473043      1.035072      2.844193
  H      -4.093808     -1.263295      4.019366
  H      -2.331549     -1.209594      3.943933
  H      -2.307446     -2.100749      0.242447
  H      -1.051958     -3.701845      1.422933
  H      -0.965398     -2.730429      2.887662
  H       1.000016     -1.701464      2.175422
  H       1.056117     -2.806366      0.798284
  H       0.796577     -0.099829      0.374578
  H      -0.130456     -1.232471     -0.628323
  H      -1.066253      0.071748      1.974267
  H      -1.856501      0.288739      0.395602
  H      -5.484008     -1.442920      1.822071
  H      -4.587173     -1.596704      0.288167
  H     -10.009920      0.773058      7.028271
  H      -8.304076      1.067800      6.630114
  H      -9.444364      2.421533      6.684840
  H     -10.668134      1.576293      4.709410
  H      -8.967427      1.761639      4.294455
  H     -10.012950     -0.338341      3.414310
  H     -10.318084     -0.896800      5.064798
  H      -7.547550     -0.303529      3.876327
  H      -7.857858     -0.851465      5.541254
  H      -9.672133     -2.407357      2.614109
  H      -8.116847     -1.737306      2.063947
  H      -8.818372     -4.263725      1.443673
  H      -7.137943     -3.874630      1.809708
  H      -8.035427     -5.911452      3.072997
  H      -9.135760     -4.840455      3.916450
  H      -8.513215     -4.279314      5.987473
  H      -5.612280     -4.490496      6.778306
  H      -6.894137     -3.475674      7.444171
  H      -7.076153     -5.110550      9.173217
  H      -6.056084     -6.225697      8.260053
  H      -9.077890     -5.830005      7.957975
  H      -8.195613     -7.363426      8.110344
  H      -8.860524     -6.659396      5.615779
  H      -7.141175     -7.014513      5.907432
  H      -6.560544     -2.559527      5.359936
  H      -6.163623     -2.684526      3.641213
  H      -3.922083     -1.972487     10.502822
  H      -3.950525     -1.609605     12.235706
  H      -2.397176     -1.736391     11.383520
  H      -4.371883     -4.067575     11.836035
  H      -2.921005     -3.786136     12.792681
  H      -1.496187     -4.083065     10.734851
  H      -2.430595     -5.512654     11.190591
  H      -3.184728     -3.488103      9.010424
  H      -4.167782     -4.899170      9.447268
  H      -3.439867     -7.093976      8.477436
  H      -2.147913     -6.945743      9.699480
  H      -0.401735     -7.191906      8.034141
  H      -1.544666     -8.522952      7.827674
  H      -2.587926     -7.528597      5.916292
  H      -0.834102     -7.484591      5.660546
  H       0.043317     -5.138874      4.973348
  H      -1.039406     -2.861634      6.700206
  H      -1.032738     -2.896115      4.927269
  H       1.407195     -2.906554      4.866753
  H       1.096160     -1.797420      6.207324
  H       1.896475     -3.400995      7.790623
  H       2.572896     -4.240986      6.397382
  H       1.070671     -5.991725      6.986729
  H       0.102073     -4.905331      8.001744
  H      -3.760220     -5.378640      6.857015
  H      -2.801548     -3.888044      6.980052
  N      -4.051946     -3.023017      5.273054
  H      -4.144393     -2.339961      6.027793
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073684208623
  N      -3.685961     -3.205515      2.359920
  C      -4.083164     -3.918931      1.125445
  C      -3.523847     -5.323423      1.101571
  N      -3.854118     -5.999576      2.368562
  C      -5.178097     -6.654616      2.363858
  C      -5.736479     -6.528111      3.769931
  N      -5.755204     -5.099701      4.120065
  Mo     -3.974528     -4.231116      4.039352
  N      -2.478009     -5.390820      4.642376
  C      -1.766314     -6.085396      3.552952
  C      -2.777502     -6.914909      2.793275
  H      -0.968350     -6.729365      3.939132
  H      -1.279810     -5.357301      2.883488
  H      -3.201833     -7.671175      3.466945
  H      -2.335928     -7.432501      1.924780
  H      -6.734658     -6.976026      3.822520
  H      -5.106316     -7.086477      4.482779
  H      -5.835351     -6.116416      1.667129
  H      -5.096435     -7.702899      2.029460
  H      -3.710006     -3.395413      0.236162
  H      -5.183916     -3.942510      1.038183
  H      -2.430875     -5.275302      1.013302
  H      -3.906461     -5.892886      0.237436
  C      -3.946627      3.912096     -1.477830
  C      -4.045802      2.475739     -0.969134
  C      -5.380412      2.181726     -0.284470
  C      -5.531228      0.734350      0.180452
  N      -4.486299      0.292488      1.109015
  C      -4.566989      0.964432      2.400406
  C      -3.375742      0.577115      3.261260
  C      -3.247443     -0.944860      3.395679
  C      -3.353196     -1.740473      2.089613
  C      -2.035114     -1.743646      1.250168
  C      -0.920625     -2.676481      1.788588
  C       0.424409     -2.070306      1.310285
  C       0.031956     -0.888890      0.404417
  C      -1.289519     -0.417194      1.013494
  C      -4.546959     -1.148339      1.289960
  C      -9.333135      1.367658      6.394253
  C      -9.663824      1.170051      4.913985
  C      -9.632677     -0.290607      4.448479
  C      -8.238502     -0.908360      4.510870
  N      -8.207089     -2.314762      4.116022
  C      -8.581430     -2.515867      2.709236
  C      -8.150211     -3.911225      2.242716
  C      -8.154606     -4.878539      3.420696
  C      -7.072314     -4.492122      4.475556
  C      -7.583152     -4.868048      5.891684
  C      -6.666293     -4.488576      7.082848
  C      -6.926792     -5.552232      8.179962
  C      -8.145258     -6.349511      7.687519
  C      -7.966725     -6.333788      6.167272
  C      -6.931696     -2.943963      4.403118
  C      -3.416125     -2.166535     11.456578
  C      -3.351513     -3.658745     11.786103
  C      -2.521422     -4.487434     10.798273
  C      -3.122790     -4.518000      9.395419
  N      -2.330732     -5.284764      8.429919
  C      -2.399409     -6.725279      8.654142
  C      -1.426482     -7.432946      7.725664
  C      -1.650298     -7.056209      6.258144
  C      -1.797847     -5.530096      5.986978
  C      -0.434143     -4.788963      5.906465
  C      -0.506055     -3.257802      5.818703
  C       0.966032     -2.835469      5.872469
  C       1.635756     -3.859450      6.827417
  C       0.602807     -4.997468      7.029959
  C      -2.739784     -4.976378      7.069427
  H      -2.978707      4.102886     -1.962890
  H      -4.054042      4.632180     -0.651947
  H      -4.737751      4.130613     -2.211449
  H      -3.225197      2.268607     -0.263989
  H      -3.910081      1.770418     -1.807510
  H      -5.523850      2.876909      0.559471
  H      -6.208433      2.390712     -0.982621
  H      -6.541588      0.588219      0.629288
  H      -5.478752      0.074621     -0.701502
  H      -5.520524      0.698326      2.919799
  H      -4.576680      2.051304      2.243890
  H      -3.504877      0.999162      4.270156
  H      -2.471895      1.034747      2.843324
  H      -4.092150     -1.263471      4.019501
  H      -2.329930     -1.209920      3.943080
  H      -2.307913     -2.100607      0.241511
  H      -1.052026     -3.702258      1.420989
  H      -0.964361     -2.731091      2.885813
  H       1.000691     -1.702292      2.172534
  H       1.055801     -2.806901      0.795087
  H       0.796367     -0.100205      0.372274
  H      -0.131518     -1.232409     -0.630346
  H      -1.065282      0.071033      1.973352
  H      -1.856628      0.288836      0.395302
  H      -5.483554     -1.443161      1.823015
  H      -4.587614     -1.597094      0.288611
  H     -10.007154      0.773144      7.030315
  H      -8.301637      1.068024      6.630858
  H      -9.441960      2.421692      6.686616
  H     -10.667197      1.576545      4.712019
  H      -8.966817      1.762058      4.295798
  H     -10.012769     -0.337934      3.416241
  H     -10.316752     -0.896532      5.066890
  H      -7.546987     -0.303012      3.876735
  H      -7.856295     -0.851242      5.541752
  H      -9.671918     -2.406844      2.615071
  H      -8.116966     -1.736354      2.064509
  H      -8.817997     -4.262641      1.443714
  H      -7.137581     -3.873473      1.809761
  H      -8.034634     -5.910773      3.072393
  H      -9.135198     -4.840311      3.916253
  H      -8.512768     -4.278974      5.987356
  H      -5.611846     -4.492217      6.778532
  H      -6.892416     -3.474960      7.443174
  H      -7.079339     -5.108104      9.173127
  H      -6.057708     -6.224297      8.263051
  H      -9.079131     -5.829579      7.956804
  H      -8.196445     -7.362601      8.110338
  H      -8.859682     -6.659368      5.615082
  H      -7.140467     -7.014075      5.908091
  H      -6.559473     -2.559385      5.359879
  H      -6.163014     -2.684308      3.641071
  H      -3.929827     -1.975797     10.502767
  H      -3.959088     -1.612831     12.235615
  H      -2.405489     -1.735291     11.383290
  H      -4.373743     -4.071857     11.836291
  H      -2.923434     -3.786466     12.792647
  H      -1.498002     -4.080490     10.735157
  H      -2.429613     -5.512094     11.190265
  H      -3.186140     -3.488539      9.010023
  H      -4.168151     -4.900304      9.446948
  H      -3.439397     -7.094127      8.477276
  H      -2.147776     -6.945668      9.699636
  H      -0.401138     -7.191335      8.034617
  H      -1.543640     -8.522733      7.828076
  H      -2.586980     -7.528765      5.916503
  H      -0.833134     -7.484424      5.660936
  H       0.044267     -5.139686      4.973829
  H      -1.039898     -2.860844      6.697736
  H      -1.031856     -2.897187      4.924879
  H       1.408012     -2.906683      4.866076
  H       1.095792     -1.796730      6.205677
  H       1.896062     -3.398922      7.790432
  H       2.572988     -4.239968      6.398090
  H       1.070920     -5.990352      6.988459
  H       0.101596     -4.903305      8.002047
  H      -3.759693     -5.378560      6.856812
  H      -2.800980     -3.887997      6.980058
  N      -4.051355     -3.023084      5.273045
  H      -4.143768     -2.340033      6.027791
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073684177561
  N      -3.685495     -3.205710      2.359859
  C      -4.082840     -3.919178      1.125459
  C      -3.523526     -5.323674      1.101616
  N      -3.853790     -5.999746      2.368651
  C      -5.177813     -6.654705      2.363953
  C      -5.736268     -6.528037      3.769975
  N      -5.754877     -5.099599      4.119986
  Mo     -3.974119     -4.231208      4.039357
  N      -2.477672     -5.390980      4.642468
  C      -1.765987     -6.085623      3.553080
  C      -2.777216     -6.915104      2.793408
  H      -0.968090     -6.729651      3.939302
  H      -1.279409     -5.357579      2.883608
  H      -3.201587     -7.671326      3.467104
  H      -2.335653     -7.432750      1.924939
  H      -6.734499     -6.975846      3.822556
  H      -5.106209     -7.086417      4.482906
  H      -5.834992     -6.116515      1.667144
  H      -5.096203     -7.703021      2.029647
  H      -3.709798     -3.395693      0.236107
  H      -5.183601     -3.942782      1.038325
  H      -2.430558     -5.275571      1.013321
  H      -3.906174     -5.893180      0.237525
  C      -3.947564      3.911811     -1.477900
  C      -4.046536      2.475482     -0.969084
  C      -5.380897      2.181489     -0.283925
  C      -5.531547      0.734127      0.181096
  N      -4.486231      0.292265      1.109221
  C      -4.566365      0.964252      2.400630
  C      -3.374798      0.576910      3.261039
  C      -3.246506     -0.945068      3.395447
  C      -3.352787     -1.740676      2.089429
  C      -2.035021     -1.743798      1.249484
  C      -0.920391     -2.676845      1.787253
  C       0.424496     -2.070695      1.308503
  C       0.031759     -0.889060      0.403041
  C      -1.289382     -0.417363      1.012850
  C      -4.546854     -1.148553      1.290239
  C      -9.331568      1.367707      6.395449
  C      -9.663118      1.170199      4.915360
  C      -9.632129     -0.290422      4.449735
  C      -8.237890     -0.908117      4.511376
  N      -8.206606     -2.314459      4.116326
  C      -8.581297     -2.515372      2.709605
  C      -8.149965     -3.910569      2.242730
  C      -8.154209     -4.878194      3.420462
  C      -7.071953     -4.491913      4.475434
  C      -7.582877     -4.867902      5.891511
  C      -6.666119     -4.488531      7.082720
  C      -6.927913     -5.551347      8.180395
  C      -8.145835     -6.349090      7.687232
  C      -7.966399     -6.333638      6.167096
  C      -6.931202     -2.943781      4.403085
  C      -3.420608     -2.167525     11.456499
  C      -3.353550     -3.659614     11.786075
  C      -2.522198     -4.487048     10.798258
  C      -3.123274     -4.518109      9.395294
  N      -2.330712     -5.284673      8.430042
  C      -2.399248     -6.725197      8.654244
  C      -1.426076     -7.432754      7.725948
  C      -1.649790     -7.056165      6.258376
  C      -1.797469     -5.530096      5.987076
  C      -0.433800     -4.788928      5.906438
  C      -0.505840     -3.257839      5.817556
  C       0.966152     -2.835207      5.871778
  C       1.635714     -3.858636      6.827440
  C       0.602782     -4.996569      7.030427
  C      -2.739467     -4.976313      7.069446
  H      -2.979817      4.102586     -1.963311
  H      -4.054700      4.631943     -0.652022
  H      -4.738948      4.130274     -2.211253
  H      -3.225676      2.268406     -0.264218
  H      -3.911098      1.770114     -1.807468
  H      -5.524026      2.876692      0.560051
  H      -6.209175      2.390455     -0.981777
  H      -6.541716      0.588032      0.630374
  H      -5.479478      0.074368     -0.700860
  H      -5.519708      0.698213      2.920411
  H      -4.576065      2.051119      2.244077
  H      -3.503532      0.998991      4.269974
  H      -2.471096      1.034506      2.842749
  H      -4.090987     -1.263628      4.019597
  H      -2.328792     -1.210181      3.942486
  H      -2.308239     -2.100476      0.240841
  H      -1.052053     -3.702547      1.419545
  H      -0.963670     -2.731636      2.884490
  H       1.001107     -1.702838      2.170600
  H       1.055640     -2.807234      0.792928
  H       0.796239     -0.100448      0.370723
  H      -0.132223     -1.232346     -0.631718
  H      -1.064590      0.070500      1.972766
  H      -1.856687      0.288930      0.395142
  H      -5.483232     -1.443338      1.823685
  H      -4.587926     -1.597358      0.288928
  H     -10.005172      0.773094      7.031861
  H      -8.299914      1.068107      6.631403
  H      -9.440279      2.421708      6.687969
  H     -10.666638      1.576632      4.714012
  H      -8.966516      1.762307      4.296812
  H     -10.012762     -0.337706      3.417690
  H     -10.315847     -0.896428      5.068458
  H      -7.546689     -0.302660      3.877007
  H      -7.855212     -0.851130      5.542092
  H      -9.671830     -2.406519      2.615742
  H      -8.117140     -1.735663      2.064896
  H      -8.817754     -4.261853      1.443672
  H      -7.137355     -3.872608      1.809738
  H      -8.034050     -5.910300      3.071847
  H      -9.134814     -4.840274      3.916019
  H      -8.512509     -4.278844      5.987188
  H      -5.611600     -4.493414      6.778657
  H      -6.891309     -3.474473      7.442386
  H      -7.081733     -5.106377      9.172984
  H      -6.058885     -6.223266      8.265171
  H      -9.080046     -5.829423      7.955832
  H      -8.196986     -7.362107      8.110231
  H      -8.858980     -6.659490      5.614456
  H      -7.139848     -7.013787      5.908495
  H      -6.558750     -2.559323      5.359799
  H      -6.162627     -2.684159      3.640927
  H      -3.934532     -1.977686     10.502633
  H      -3.964597     -1.614729     12.235464
  H      -2.410699     -1.734534     11.383323
  H      -4.375122     -4.074357     11.836288
  H      -2.925251     -3.786615     12.792616
  H      -1.499278     -4.078836     10.735415
  H      -2.429201     -5.511661     11.190095
  H      -3.187045     -3.488737      9.009739
  H      -4.168460     -4.900910      9.446677
  H      -3.439167     -7.094150      8.477201
  H      -2.147780     -6.945552      9.699785
  H      -0.400818     -7.190934      8.035022
  H      -1.543044     -8.522555      7.828426
  H      -2.586378     -7.528871      5.916686
  H      -0.832512     -7.484321      5.661279
  H       0.044916     -5.140308      4.974200
  H      -1.040253     -2.860298      6.695982
  H      -1.031214     -2.897976      4.923185
  H       1.408594     -2.906743      4.865614
  H       1.095537     -1.796297      6.204596
  H       1.895920     -3.397587      7.790232
  H       2.573001     -4.239404      6.398450
  H       1.071013     -5.989431      6.989758
  H       0.101227     -4.901822      8.002281
  H      -3.759362     -5.378444      6.856674
  H      -2.800585     -3.887927      6.980059
  N      -4.050976     -3.023145      5.273007
  H      -4.143353     -2.340080      6.027743
148
Coordinates from ORCA-job /scratch/magstr/orcajob__5661706-URfZ/orca E -6409.073684528141
  N      -3.685374     -3.205766      2.359846
  C      -4.082737     -3.919241      1.125458
  C      -3.523406     -5.323731      1.101618
  N      -3.853673     -5.999793      2.368656
  C      -5.177704     -6.654739      2.363939
  C      -5.736203     -6.528033      3.769937
  N      -5.754796     -5.099588      4.119922
  Mo     -3.974012     -4.231248      4.039354
  N      -2.477578     -5.391026      4.642495
  C      -1.765881     -6.085676      3.553121
  C      -2.777107     -6.915149      2.793433
  H      -0.968004     -6.729721      3.939360
  H      -1.279277     -5.357640      2.883658
  H      -3.201490     -7.671367      3.467126
  H      -2.335532     -7.432801      1.924973
  H      -6.734447     -6.975820      3.822499
  H      -5.106184     -7.086421      4.482899
  H      -5.834855     -6.116556      1.667098
  H      -5.096096     -7.703064      2.029660
  H      -3.709726     -3.395750      0.236096
  H      -5.183500     -3.942866      1.038352
  H      -2.430439     -5.275619      1.013327
  H      -3.906047     -5.893248      0.237531
  C      -3.947779      3.911676     -1.477970
  C      -4.046718      2.475363     -0.969104
  C      -5.381013      2.181405     -0.283802
  C      -5.531639      0.734056      0.181265
  N      -4.486232      0.292196      1.109291
  C      -4.566241      0.964190      2.400705
  C      -3.374594      0.576850      3.261008
  C      -3.246291     -0.945128      3.395408
  C      -3.352692     -1.740731      2.089399
  C      -2.035005     -1.743819      1.249326
  C      -0.920336     -2.676928      1.786903
  C       0.424511     -2.070787      1.308025
  C       0.031693     -0.889063      0.402711
  C      -1.289352     -0.417383      1.012743
  C      -4.546838     -1.148620      1.290324
  C      -9.331120      1.367682      6.395833
  C      -9.662938      1.170207      4.915799
  C      -9.632002     -0.290405      4.450135
  C      -8.237743     -0.908085      4.511534
  N      -8.206504     -2.314401      4.116408
  C      -8.581294     -2.515228      2.709705
  C      -8.149912     -3.910361      2.242689
  C      -8.154104     -4.878109      3.420321
  C      -7.071872     -4.491880      4.475344
  C      -7.582845     -4.867906      5.891393
  C      -6.666155     -4.488557      7.082640
  C      -6.928412     -5.551086      8.180502
  C      -8.146115     -6.349012      7.687057
  C      -7.966328     -6.333649      6.166963
  C      -6.931090     -2.943754      4.403041
  C      -3.421151     -2.167620     11.456516
  C      -3.354087     -3.659724     11.786017
  C      -2.522539     -4.487075     10.798294
  C      -3.123445     -4.518149      9.395258
  N      -2.330740     -5.284660      8.430078
  C      -2.399201     -6.725188      8.654283
  C      -1.425945     -7.432690      7.726034
  C      -1.649637     -7.056149      6.258447
  C      -1.797376     -5.530094      5.987110
  C      -0.433726     -4.788895      5.906459
  C      -0.505825     -3.257829      5.817256
  C       0.966130     -2.835082      5.871642
  C       1.635658     -3.858366      6.827488
  C       0.602732     -4.996272      7.030610
  C      -2.739412     -4.976315      7.069452
  H      -2.980078      4.102425     -1.963484
  H      -4.054821      4.631832     -0.652102
  H      -4.739233      4.130129     -2.211249
  H      -3.225790      2.268297     -0.264314
  H      -3.911372      1.769970     -1.807482
  H      -5.524044      2.876627      0.560176
  H      -6.209360      2.390371     -0.981572
  H      -6.541764      0.587986      0.630653
  H      -5.479677      0.074276     -0.700682
  H      -5.519535      0.698155      2.920577
  H      -4.575954      2.051056      2.244144
  H      -3.503237      0.998932      4.269954
  H      -2.470931      1.034449      2.842636
  H      -4.090716     -1.263683      4.019634
  H      -2.328526     -1.210250      3.942359
  H      -2.308334     -2.100397      0.240677
  H      -1.052074     -3.702613      1.419175
  H      -0.963485     -2.731763      2.884143
  H       1.001225     -1.703000      2.170081
  H       1.055571     -2.807303      0.792314
  H       0.796194     -0.100472      0.370365
  H      -0.132435     -1.232253     -0.632058
  H      -1.064398      0.070337      1.972695
  H      -1.856710      0.289008      0.395197
  H      -5.483162     -1.443404      1.823868
  H      -4.588009     -1.597440      0.289023
  H     -10.004597      0.773040      7.032353
  H      -8.299418      1.068094      6.631587
  H      -9.439796      2.421674      6.688402
  H     -10.666503      1.576624      4.714643
  H      -8.966460      1.762345      4.297138
  H     -10.012807     -0.337675      3.418153
  H     -10.315607     -0.896435      5.068960
  H      -7.546642     -0.302585      3.877098
  H      -7.854917     -0.851149      5.542197
  H      -9.671842     -2.406435      2.615933
  H      -8.117237     -1.735442      2.065018
  H      -8.817698     -4.261592      1.443603
  H      -7.137309     -3.872317      1.809688
  H      -8.033876     -5.910167      3.071588
  H      -9.134714     -4.840307      3.915874
  H      -8.512493     -4.278869      5.987055
  H      -5.611601     -4.493853      6.778693
  H      -6.891048     -3.474351      7.442070
  H      -7.082715     -5.105823      9.172887
  H      -6.059394     -6.222932      8.265893
  H      -9.080461     -5.829453      7.955396
  H      -8.197246     -7.362004      8.110115
  H      -8.858759     -6.659610      5.614143
  H      -7.139655     -7.013734      5.908584
  H      -6.558559     -2.559345      5.359740
  H      -6.162561     -2.684130      3.640843
  H      -3.934820     -1.977749     10.502518
  H      -3.965393     -1.614911     12.235367
  H      -2.411253     -1.734554     11.383649
  H      -4.375651     -4.074512     11.836031
  H      -2.925960     -3.786761     12.792626
  H      -1.499641     -4.078786     10.735585
  H      -2.429518     -5.511688     11.190124
  H      -3.187227     -3.488774      9.009710
  H      -4.168616     -4.901008      9.446516
  H      -3.439094     -7.094200      8.477203
  H      -2.147760     -6.945524      9.699835
  H      -0.400717     -7.190783      8.035143
  H      -1.542829     -8.522498      7.828530
  H      -2.586191     -7.528913      5.916743
  H      -0.832319     -7.484275      5.661383
  H       0.045099     -5.140459      4.974345
  H      -1.040428     -2.860130      6.695494
  H      -1.031065     -2.898194      4.922716
  H       1.408722     -2.906666      4.865549
  H       1.095376     -1.796131      6.204383
  H       1.895866     -3.397181      7.790214
  H       2.572947     -4.239210      6.398567
  H       1.071001     -5.989126      6.990201
  H       0.101065     -4.901345      8.002389
  H      -3.759293     -5.378457      6.856629
  H      -2.800534     -3.887928      6.980062
  N      -4.050906     -3.023191      5.273002
  H      -4.143262     -2.340136      6.027750
