121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.372510277697
  N      -3.155011      4.107296      5.010827
  Mo     -3.764868      2.940609      3.435257
  N      -4.294588      1.183645      4.508573
  C      -3.153562      0.440282      4.985436
  C      -2.020055      1.387752      5.367223
  N      -1.653297      2.274899      4.259147
  C      -0.915860      3.441333      4.762027
  C      -1.865910      4.315371      5.597505
  C      -0.868688      1.561568      3.245165
  C      -1.493412      1.849942      1.872294
  N      -2.919719      1.662027      1.937574
  H      -1.560804      5.370601      5.531410
  H      -1.845439      4.030735      6.661911
  H      -0.579953      4.015108      3.894456
  H      -0.043275      3.128846      5.351761
  H      -1.024943      1.229203      1.096059
  H      -1.315334      2.899873      1.617958
  H      -0.915490      0.488217      3.442567
  H       0.183520      1.863663      3.266917
  H      -3.404376     -0.131943      5.894285
  H      -2.815901     -0.294183      4.235056
  H      -2.386988      1.993099      6.198679
  H      -1.149440      0.809957      5.710852
  C     -13.053282      4.026501      9.648652
  C     -11.563294      4.150585      9.453089
  O     -10.968445      5.207194      9.459752
  N     -10.955006      2.935529      9.259942
  C      -9.606998      2.664583      9.034605
  C      -9.247495      1.383619      8.608311
  C      -7.925919      1.068809      8.361024
  C      -6.958354      2.035522      8.560608
  F      -5.664646      1.732348      8.277857
  C      -7.278559      3.317136      8.999068
  C      -6.204845      4.324436      9.238619
  O      -5.224537      4.082021      9.906701
  C      -6.378263      5.622317      8.473142
  C      -5.984286      5.202675      7.082363
  C      -6.954010      4.847721      6.134763
  C      -6.552188      4.307131      4.928863
  N      -5.277436      4.109131      4.622531
  C      -4.325697      4.460396      5.525123
  C      -4.648722      5.030607      6.765850
  C      -8.614702      3.621613      9.229597
  C       3.423023     -2.417731      6.868962
  C       2.248444     -2.555663      5.933003
  O       1.407212     -1.692297      5.779064
  N       2.245076     -3.754932      5.270749
  C       1.338342     -4.225858      4.323427
  C       1.670636     -5.365812      3.584683
  C       0.804294     -5.856338      2.626505
  C      -0.387520     -5.199746      2.382917
  F      -1.219069     -5.707120      1.443317
  C      -0.758082     -4.069424      3.110002
  C      -2.013505     -3.314491      2.907982
  O      -2.555334     -2.739142      3.837559
  C      -2.547493     -3.221013      1.488201
  C      -3.336187     -1.948458      1.360487
  C      -4.722677     -1.948862      1.185864
  C      -5.365894     -0.729361      1.204504
  N      -4.766064      0.427966      1.423659
  C      -3.429506      0.456613      1.638143
  C      -2.685973     -0.746158      1.530602
  C       0.115406     -3.608237      4.095336
  C      -8.671823     -6.628536     12.645223
  C      -8.376887     -7.019171     11.218557
  O      -8.316151     -8.165730     10.832890
  N      -8.186896     -5.927307     10.406694
  C      -7.901587     -5.886847      9.045934
  C      -7.791289     -7.034685      8.256543
  C      -7.508237     -6.916044      6.909594
  C      -7.333811     -5.670108      6.337097
  F      -7.060192     -5.635983      5.009696
  C      -7.436980     -4.497377      7.089792
  C      -7.275753     -3.114094      6.584072
  O      -7.398157     -2.162503      7.336988
  C      -6.959575     -2.925250      5.114109
  C      -6.817498     -1.468467      4.780770
  C      -7.953357     -0.687506      4.525932
  C      -7.748393      0.634333      4.206223
  N      -6.566368      1.228441      4.174514
  C      -5.448927      0.520243      4.476970
  C      -5.582150     -0.873411      4.755331
  C      -7.723833     -4.643172      8.450149
  H     -13.511533      3.575457      8.771063
  H     -13.266278      3.403792     10.514695
  H     -13.476019      5.014570      9.804578
  H     -11.563375      2.126742      9.209868
  H     -10.004074      0.627490      8.462483
  H      -7.639501      0.087468      8.016161
  H      -5.698233      6.375079      8.869965
  H      -7.407913      5.969932      8.500244
  H      -8.001691      4.982521      6.348482
  H      -7.286842      4.019931      4.187572
  H      -3.876420      5.270322      7.480389
  H      -8.889091      4.601182      9.583735
  H       4.355099     -2.463886      6.309816
  H       3.362056     -1.462325      7.381749
  H       3.413872     -3.220376      7.603022
  H       3.037523     -4.364873      5.438848
  H       2.607260     -5.871605      3.761940
  H       1.043898     -6.740585      2.058177
  H      -1.715947     -3.244666      0.781321
  H      -3.180951     -4.091130      1.298586
  H      -5.272768     -2.867006      1.056738
  H      -6.438590     -0.663947      1.051236
  H      -1.614430     -0.750323      1.668065
  H      -0.174683     -2.743071      4.668270
  H      -8.815444     -7.526710     13.238683
  H      -7.843966     -6.054864     13.056754
  H      -9.573866     -6.021773     12.688408
  H      -8.249890     -5.017804     10.849313
  H      -7.926069     -8.006439      8.701170
  H      -7.419810     -7.791677      6.286488
  H      -7.761025     -3.377731      4.524533
  H      -6.031723     -3.456753      4.887341
  H      -8.944167     -1.112225      4.556633
  H      -8.586214      1.279175      3.954991
  H      -4.707189     -1.488702      4.903396
  H      -7.802291     -3.735307      9.031644
  N      -3.728576      4.582609      2.079005
  N      -3.704382      5.677275      1.174837
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.441259584130
  N      -3.129088      4.123533      4.991469
  Mo     -3.749328      2.951280      3.425051
  N      -4.275200      1.209481      4.509869
  C      -3.133438      0.456199      4.988115
  C      -1.999333      1.399962      5.358603
  N      -1.636292      2.285677      4.237492
  C      -0.891489      3.457264      4.732389
  C      -1.835536      4.331355      5.569577
  C      -0.856983      1.563599      3.214099
  C      -1.490328      1.853533      1.849040
  N      -2.920919      1.672211      1.930272
  H      -1.528535      5.387351      5.498643
  H      -1.810300      4.049454      6.636210
  H      -0.558681      4.027904      3.858643
  H      -0.013843      3.143747      5.317474
  H      -1.031103      1.228705      1.067845
  H      -1.307713      2.905201      1.590065
  H      -0.905940      0.488079      3.417752
  H       0.198786      1.862896      3.228933
  H      -3.382837     -0.110641      5.901738
  H      -2.803285     -0.285870      4.239303
  H      -2.358329      2.014284      6.189987
  H      -1.125456      0.822694      5.700374
  C     -13.082289      3.978541      9.600992
  C     -11.587622      4.126698      9.419235
  O     -11.010329      5.203639      9.426058
  N     -10.951847      2.917778      9.239924
  C      -9.591460      2.661982      9.028591
  C      -9.215899      1.377004      8.614258
  C      -7.885211      1.068198      8.379442
  C      -6.924121      2.044774      8.579563
  F      -5.627118      1.745971      8.308033
  C      -7.258449      3.330998      9.005094
  C      -6.192312      4.353056      9.241744
  O      -5.210103      4.122900      9.921576
  C      -6.367459      5.647717      8.458682
  C      -5.970049      5.225453      7.065375
  C      -6.944423      4.863911      6.118963
  C      -6.544253      4.316119      4.910416
  N      -5.263730      4.121815      4.607204
  C      -4.306872      4.480454      5.509930
  C      -4.628051      5.055445      6.749454
  C      -8.603391      3.630908      9.223310
  C       3.441259     -2.407217      6.889228
  C       2.258153     -2.544217      5.956111
  O       1.414581     -1.671602      5.806498
  N       2.244650     -3.749277      5.290912
  C       1.329009     -4.223495      4.344290
  C       1.664085     -5.369631      3.608157
  C       0.796457     -5.870081      2.649743
  C      -0.400653     -5.216711      2.403459
  F      -1.231374     -5.733823      1.464845
  C      -0.775563     -4.081793      3.126822
  C      -2.038249     -3.325183      2.924868
  O      -2.571342     -2.750137      3.863072
  C      -2.588523     -3.225589      1.505137
  C      -3.375642     -1.948922      1.374510
  C      -4.765162     -1.941001      1.208337
  C      -5.404862     -0.710236      1.226301
  N      -4.792590      0.449212      1.437133
  C      -3.450256      0.462741      1.639362
  C      -2.714395     -0.744613      1.534054
  C       0.098967     -3.609368      4.112343
  C      -8.648068     -6.694780     12.656606
  C      -8.368239     -7.076942     11.219493
  O      -8.317018     -8.231187     10.825357
  N      -8.179845     -5.978479     10.407352
  C      -7.906218     -5.927944      9.037665
  C      -7.806876     -7.070851      8.229768
  C      -7.534982     -6.934350      6.877371
  C      -7.361320     -5.677905      6.318573
  F      -7.099535     -5.628376      4.987762
  C      -7.453678     -4.510983      7.088727
  C      -7.292074     -3.111839      6.601401
  O      -7.407078     -2.176126      7.380548
  C      -6.986514     -2.888088      5.128662
  C      -6.838891     -1.427339      4.798952
  C      -7.970283     -0.632959      4.553454
  C      -7.753606      0.695714      4.228483
  N      -6.559952      1.279211      4.186267
  C      -5.451120      0.552272      4.484043
  C      -5.591866     -0.840330      4.764258
  C      -7.729059     -4.675124      8.452939
  H     -13.528163      3.511846      8.718435
  H     -13.297530      3.354960     10.472708
  H     -13.523915      4.964259      9.746384
  H     -11.548831      2.098370      9.189831
  H      -9.970252      0.610217      8.466905
  H      -7.587843      0.082233      8.042163
  H      -5.690980      6.407975      8.856951
  H      -7.402959      5.992472      8.478317
  H      -7.997335      4.997439      6.335262
  H      -7.278653      4.020440      4.166769
  H      -3.851132      5.299602      7.465555
  H      -8.888143      4.616295      9.566438
  H       4.376497     -2.456785      6.324935
  H       3.383984     -1.447238      7.401987
  H       3.435942     -3.211820      7.629245
  H       3.037756     -4.361290      5.457030
  H       2.608025     -5.874265      3.788087
  H       1.040349     -6.761240      2.082941
  H      -1.760061     -3.253485      0.789229
  H      -3.226067     -4.098621      1.321293
  H      -5.324522     -2.861459      1.085720
  H      -6.481722     -0.640506      1.076656
  H      -1.636819     -0.753112      1.665770
  H      -0.195903     -2.737539      4.681886
  H      -8.790202     -7.600503     13.245991
  H      -7.810623     -6.124897     13.068239
  H      -9.550896     -6.080949     12.716406
  H      -8.234555     -5.070488     10.858375
  H      -7.941373     -8.051694      8.665070
  H      -7.454777     -7.806542      6.238505
  H      -7.796422     -3.333019      4.538499
  H      -6.060581     -3.423163      4.886265
  H      -8.971682     -1.049844      4.593272
  H      -8.592025      1.349885      3.982874
  H      -4.715817     -1.465309      4.905807
  H      -7.799158     -3.769659      9.049285
  N      -3.701310      4.562570      2.085482
  N      -3.680525      5.549254      1.267419
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.478365757532
  N      -3.112099      4.135479      4.984409
  Mo     -3.737555      2.958697      3.423235
  N      -4.261753      1.229597      4.518251
  C      -3.123172      0.467206      4.999419
  C      -1.989000      1.408115      5.360797
  N      -1.627205      2.292214      4.229749
  C      -0.876527      3.466535      4.720309
  C      -1.816376      4.341687      5.558111
  C      -0.851300      1.562052      3.200951
  C      -1.488660      1.853092      1.841306
  N      -2.922241      1.679874      1.932767
  H      -1.506229      5.397743      5.484528
  H      -1.789424      4.061707      6.626199
  H      -0.544102      4.033786      3.842676
  H       0.003451      3.150876      5.302774
  H      -1.036775      1.224359      1.057084
  H      -1.300789      2.904823      1.578916
  H      -0.903740      0.486000      3.411073
  H       0.207101      1.857654      3.212622
  H      -3.373110     -0.094904      5.916589
  H      -2.799214     -0.281695      4.252962
  H      -2.341574      2.030775      6.190246
  H      -1.112875      0.832047      5.701934
  C     -13.104406      3.965952      9.535886
  C     -11.606056      4.120410      9.369460
  O     -11.033948      5.206529      9.377871
  N     -10.957884      2.914840      9.203154
  C      -9.590254      2.667282      9.007318
  C      -9.203754      1.379715      8.603542
  C      -7.866717      1.074262      8.383389
  C      -6.910806      2.057237      8.587819
  F      -5.611262      1.760966      8.330122
  C      -7.256021      3.346420      9.002182
  C      -6.196592      4.378003      9.240499
  O      -5.216396      4.156428      9.932195
  C      -6.368852      5.669100      8.444689
  C      -5.965153      5.244219      7.051678
  C      -6.940191      4.879057      6.104641
  C      -6.539301      4.325130      4.895265
  N      -5.254559      4.131851      4.597249
  C      -4.296025      4.495519      5.502743
  C      -4.618072      5.074161      6.739989
  C      -8.607032      3.643849      9.205761
  C       3.451199     -2.417107      6.890183
  C       2.261905     -2.553173      5.961174
  O       1.416779     -1.675342      5.815792
  N       2.239136     -3.759861      5.293446
  C       1.314476     -4.231151      4.349647
  C       1.646604     -5.380363      3.612152
  C       0.774666     -5.882898      2.655037
  C      -0.424389     -5.227240      2.412582
  F      -1.259531     -5.744901      1.475807
  C      -0.796830     -4.090820      3.136705
  C      -2.063394     -3.330544      2.938603
  O      -2.587380     -2.756745      3.884181
  C      -2.626015     -3.224637      1.521023
  C      -3.409875     -1.944734      1.390008
  C      -4.800519     -1.926998      1.229751
  C      -5.434957     -0.687182      1.247961
  N      -4.812576      0.472027      1.453659
  C      -3.467201      0.469372      1.647659
  C      -2.738658     -0.740790      1.543609
  C       0.081670     -3.614935      4.120767
  C      -8.610638     -6.767337     12.660899
  C      -8.338564     -7.129782     11.214886
  O      -8.288090     -8.284892     10.805484
  N      -8.156013     -6.022275     10.411307
  C      -7.890047     -5.958006      9.037201
  C      -7.793663     -7.094435      8.214598
  C      -7.529265     -6.940480      6.859693
  C      -7.360729     -5.674593      6.315066
  F      -7.106386     -5.607022      4.982696
  C      -7.450478     -4.515450      7.099903
  C      -7.293231     -3.104851      6.627419
  O      -7.406619     -2.182162      7.424910
  C      -6.995435     -2.857792      5.154979
  C      -6.847939     -1.395912      4.824302
  C      -7.976369     -0.594922      4.582642
  C      -7.753425      0.737495      4.250109
  N      -6.553478      1.315572      4.199209
  C      -5.451617      0.577103      4.496987
  C      -5.593883     -0.812761      4.782200
  C      -7.717968     -4.696810      8.465098
  H     -13.541372      3.491400      8.649462
  H     -13.329263      3.344202     10.410124
  H     -13.551923      4.952595      9.671486
  H     -11.549530      2.090777      9.151176
  H      -9.955942      0.607144      8.452298
  H      -7.561333      0.085715      8.053184
  H      -5.696354      6.433572      8.846753
  H      -7.407679      6.012135      8.454903
  H      -7.996109      5.012841      6.320135
  H      -7.270670      4.023857      4.148636
  H      -3.840191      5.320743      7.458239
  H      -8.900497      4.632828      9.539172
  H       4.387408     -2.468548      6.321986
  H       3.396300     -1.454676      7.402704
  H       3.450143     -3.222591      7.633526
  H       3.031798     -4.374518      5.455555
  H       2.593754     -5.886485      3.790148
  H       1.017180     -6.777126      2.086967
  H      -1.800316     -3.256057      0.798911
  H      -3.266908     -4.098735      1.341089
  H      -5.368209     -2.846369      1.110802
  H      -6.513498     -0.612936      1.100556
  H      -1.658034     -0.753874      1.671512
  H      -0.212007     -2.739398      4.690454
  H      -8.747596     -7.683620     13.238670
  H      -7.770540     -6.199867     13.078037
  H      -9.516129     -6.154140     12.737172
  H      -8.209247     -5.118661     10.872993
  H      -7.924539     -8.082344      8.641046
  H      -7.451072     -7.806897      6.207991
  H      -7.809658     -3.301443      4.565746
  H      -6.069675     -3.393314      4.903566
  H      -8.983499     -1.006599      4.629480
  H      -8.592952      1.394665      4.006482
  H      -4.716692     -1.441265      4.921416
  H      -7.786024     -3.795968      9.073686
  N      -3.668952      4.547848      2.099532
  N      -3.651048      5.422099      1.378354
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.485926598121
  N      -3.099366      4.180707      5.000240
  Mo     -3.725912      2.975215      3.462188
  N      -4.234522      1.271810      4.590306
  C      -3.096736      0.497332      5.064340
  C      -1.962612      1.441547      5.403397
  N      -1.619345      2.319494      4.253711
  C      -0.866375      3.508269      4.721447
  C      -1.799000      4.389922      5.561555
  C      -0.851567      1.573514      3.219186
  C      -1.497493      1.855084      1.864789
  N      -2.932614      1.693727      1.981418
  H      -1.485501      5.445937      5.480036
  H      -1.763902      4.117300      6.632481
  H      -0.543031      4.061669      3.829935
  H       0.023114      3.198548      5.295170
  H      -1.061008      1.214207      1.079260
  H      -1.299968      2.903487      1.588171
  H      -0.905829      0.499408      3.447165
  H       0.209151      1.867512      3.227978
  H      -3.338118     -0.056766      5.989032
  H      -2.785484     -0.261837      4.320596
  H      -2.299255      2.076447      6.231762
  H      -1.073513      0.876570      5.733342
  C     -13.114874      3.792817      9.149005
  C     -11.612842      4.000278      9.085805
  O     -11.083786      5.108358      9.142658
  N     -10.908073      2.821892      8.960834
  C      -9.519840      2.626871      8.854014
  C      -9.063243      1.352850      8.476431
  C      -7.703663      1.091888      8.345708
  C      -6.797455      2.107842      8.613660
  F      -5.476085      1.857009      8.440860
  C      -7.213701      3.387179      8.995321
  C      -6.207429      4.465948      9.266896
  O      -5.247192      4.286874      9.999515
  C      -6.383247      5.739800      8.438320
  C      -5.966654      5.304966      7.049687
  C      -6.939628      4.919619      6.107338
  C      -6.537101      4.339966      4.908504
  N      -5.248756      4.152956      4.615753
  C      -4.289413      4.541580      5.516564
  C      -4.614487      5.135289      6.745720
  C      -8.585961      3.640314      9.107855
  C       3.478163     -2.491997      6.816567
  C       2.264639     -2.614666      5.914438
  O       1.416063     -1.733589      5.805898
  N       2.217401     -3.813005      5.230607
  C       1.265156     -4.268387      4.303667
  C       1.580385     -5.409706      3.544070
  C       0.686784     -5.902952      2.600489
  C      -0.519570     -5.245299      2.397050
  F      -1.376288     -5.750897      1.471543
  C      -0.877792     -4.120411      3.146175
  C      -2.155574     -3.360018      2.989122
  O      -2.654992     -2.806646      3.960151
  C      -2.753465     -3.221945      1.585780
  C      -3.513598     -1.925237      1.471952
  C      -4.906796     -1.874932      1.343710
  C      -5.515969     -0.619365      1.380138
  N      -4.862423      0.528381      1.562944
  C      -3.510521      0.490725      1.711937
  C      -2.810250     -0.734166      1.606124
  C       0.025713     -3.649074      4.111982
  C      -8.509068     -6.914769     12.687428
  C      -8.274339     -7.231017     11.222312
  O      -8.243654     -8.375096     10.776736
  N      -8.100958     -6.102462     10.446268
  C      -7.864835     -6.000461      9.066601
  C      -7.793561     -7.113744      8.207683
  C      -7.556420     -6.918490      6.851462
  C      -7.391273     -5.635772      6.343290
  F      -7.163462     -5.526916      5.008291
  C      -7.457223     -4.499905      7.164859
  C      -7.298540     -3.070605      6.733422
  O      -7.390821     -2.177634      7.567908
  C      -7.022089     -2.772504      5.265072
  C      -6.861674     -1.306637      4.959372
  C      -7.979108     -0.486125      4.733576
  C      -7.739430      0.842236      4.383412
  N      -6.529717      1.398716      4.303017
  C      -5.441118      0.640057      4.600428
  C      -5.596030     -0.744294      4.896360
  C      -7.696798     -4.722556      8.529710
  H     -13.477403      3.308427      8.231046
  H     -13.380924      3.154783     10.003616
  H     -13.604180      4.764970      9.259053
  H     -11.464464      1.976134      8.870127
  H      -9.780285      0.555197      8.271330
  H      -7.343306      0.113888      8.028191
  H      -5.729775      6.522604      8.841990
  H      -7.429226      6.069512      8.429367
  H      -7.999301      5.048674      6.321713
  H      -7.263971      4.010559      4.167187
  H      -3.836705      5.393575      7.464030
  H      -8.936368      4.625366      9.403653
  H       4.404282     -2.536999      6.225689
  H       3.435097     -1.534360      7.343270
  H       3.497978     -3.309030      7.551535
  H       3.012139     -4.432500      5.364974
  H       2.535949     -5.916441      3.692550
  H       0.918067     -6.791813      2.014102
  H      -1.943450     -3.268140      0.843510
  H      -3.411094     -4.087448      1.410251
  H      -5.499259     -2.783624      1.236212
  H      -6.598015     -0.524928      1.253494
  H      -1.725670     -0.769234      1.717150
  H      -0.252857     -2.773866      4.694292
  H      -8.639342     -7.851455     13.237153
  H      -7.653994     -6.365357     13.106346
  H      -9.409138     -6.295575     12.809581
  H      -8.136992     -5.212323     10.936410
  H      -7.922066     -8.115098      8.608664
  H      -7.497087     -7.766787      6.169808
  H      -7.848170     -3.200091      4.675862
  H      -6.109093     -3.317966      4.980459
  H      -8.995372     -0.879453      4.800249
  H      -8.576159      1.509471      4.147192
  H      -4.723532     -1.387376      5.018760
  H      -7.745506     -3.838041      9.168536
  N      -3.593736      4.539671      2.144230
  N      -3.557758      5.411142      1.424555
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.491615225955
  N      -3.082994      4.224966      5.039155
  Mo     -3.699640      3.000916      3.512600
  N      -4.206190      1.324082      4.669681
  C      -3.074371      0.535226      5.143546
  C      -1.937726      1.477336      5.462693
  N      -1.609578      2.348686      4.295030
  C      -0.853558      3.546029      4.749693
  C      -1.780164      4.428258      5.594721
  C      -0.846828      1.586150      3.257016
  C      -1.492756      1.864133      1.905856
  N      -2.928623      1.724825      2.043046
  H      -1.459372      5.483083      5.514600
  H      -1.740352      4.155089      6.666278
  H      -0.534078      4.089044      3.849705
  H       0.041429      3.235224      5.315648
  H      -1.073605      1.210981      1.120008
  H      -1.279219      2.906945      1.616419
  H      -0.909791      0.515572      3.502200
  H       0.216709      1.873737      3.272826
  H      -3.313454     -0.011783      6.072810
  H      -2.776290     -0.233708      4.403388
  H      -2.257155      2.126541      6.287441
  H      -1.036420      0.924469      5.781766
  C     -13.120101      3.617850      8.711754
  C     -11.623177      3.871061      8.762702
  O     -11.138644      4.997966      8.864505
  N     -10.869835      2.719909      8.685118
  C      -9.469475      2.574590      8.676307
  C      -8.946831      1.316062      8.330350
  C      -7.573618      1.096764      8.296974
  C      -6.721186      2.140995      8.630025
  F      -5.384719      1.930621      8.551766
  C      -7.203844      3.408339      8.974891
  C      -6.250986      4.526695      9.283928
  O      -5.324375      4.389358     10.068475
  C      -6.422506      5.787981      8.430925
  C      -5.979660      5.356378      7.048666
  C      -6.940486      4.966512      6.096009
  C      -6.525683      4.371145      4.907496
  N      -5.232218      4.183295      4.635021
  C      -4.282506      4.584987      5.544905
  C      -4.620755      5.185252      6.766424
  C      -8.589207      3.619594      8.989989
  C       3.496789     -2.608789      6.706897
  C       2.256431     -2.706371      5.837146
  O       1.418604     -1.810562      5.761451
  N       2.168197     -3.896409      5.141625
  C       1.181799     -4.323729      4.235441
  C       1.462912     -5.462038      3.456103
  C       0.540245     -5.936026      2.529641
  C      -0.662789     -5.259658      2.366126
  F      -1.550930     -5.742981      1.456586
  C      -0.988145     -4.139703      3.136289
  C      -2.265745     -3.362687      3.020081
  O      -2.732343     -2.821731      4.013860
  C      -2.899106     -3.191165      1.635497
  C      -3.625498     -1.874735      1.544839
  C      -5.018598     -1.779471      1.447431
  C      -5.591985     -0.504633      1.503663
  N      -4.900715      0.624248      1.674183
  C      -3.546898      0.536607      1.786048
  C      -2.882470     -0.703960      1.668634
  C      -0.054139     -3.684757      4.082523
  C      -8.400012     -7.029814     12.733506
  C      -8.184393     -7.306681     11.256580
  O      -8.159142     -8.441752     10.784092
  N      -8.022307     -6.161764     10.503175
  C      -7.803090     -6.029477      9.121382
  C      -7.737985     -7.123990      8.236272
  C      -7.516627     -6.894696      6.881412
  C      -7.361820     -5.598434      6.403120
  F      -7.149188     -5.454201      5.068221
  C      -7.422575     -4.482018      7.251470
  C      -7.272344     -3.037006      6.852722
  O      -7.363016     -2.169145      7.714431
  C      -7.010887     -2.697571      5.392197
  C      -6.852751     -1.230323      5.098579
  C      -7.966002     -0.404106      4.880711
  C      -7.722332      0.920149      4.507747
  N      -6.509686      1.467472      4.398762
  C      -5.426567      0.703790      4.702608
  C      -5.581758     -0.674415      5.018072
  C      -7.645824     -4.738021      8.613319
  H     -13.401782      3.127261      7.766962
  H     -13.434677      2.964719      9.540381
  H     -13.643957      4.576183      8.789034
  H     -11.389455      1.855904      8.553348
  H      -9.623951      0.497425      8.070115
  H      -7.163570      0.130664      7.998205
  H      -5.794920      6.584058      8.851838
  H      -7.474475      6.104067      8.394246
  H      -8.004308      5.095843      6.296706
  H      -7.238500      4.026308      4.159338
  H      -3.850677      5.445748      7.494314
  H      -8.992570      4.596356      9.247593
  H       4.409469     -2.662315      6.092877
  H       3.479251     -1.653819      7.241900
  H       3.529224     -3.432971      7.436008
  H       2.956003     -4.530411      5.248637
  H       2.417796     -5.981352      3.575105
  H       0.746080     -6.822763      1.928087
  H      -2.108192     -3.255790      0.872220
  H      -3.577527     -4.043814      1.465589
  H      -5.642108     -2.669876      1.346508
  H      -6.674454     -0.382879      1.398252
  H      -1.796054     -0.767387      1.762383
  H      -0.304621     -2.808327      4.677728
  H      -8.521496     -7.983176     13.257897
  H      -7.540876     -6.488672     13.159451
  H      -9.299217     -6.413607     12.888404
  H      -8.054128     -5.283191     11.014531
  H      -7.858719     -8.135185      8.617603
  H      -7.461816     -7.727226      6.177868
  H      -7.838784     -3.125622      4.802345
  H      -6.104639     -3.245137      5.084520
  H      -8.986460     -0.787688      4.967376
  H      -8.562814      1.585954      4.274543
  H      -4.709862     -1.319955      5.135945
  H      -7.690218     -3.867593      9.274116
  N      -3.469228      4.544452      2.231017
  N      -3.403289      5.431511      1.517862
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.494816924792
  N      -3.082230      4.272969      5.084932
  Mo     -3.679333      3.034400      3.562031
  N      -4.192992      1.375404      4.740714
  C      -3.064605      0.580233      5.215417
  C      -1.925413      1.520241      5.524465
  N      -1.608470      2.388549      4.346477
  C      -0.854404      3.592112      4.795454
  C      -1.781005      4.470456      5.643507
  C      -0.841383      1.615411      3.312723
  C      -1.479068      1.887356      1.958357
  N      -2.915360      1.768075      2.102307
  H      -1.455276      5.524493      5.570956
  H      -1.741106      4.192258      6.714036
  H      -0.537217      4.129990      3.891743
  H       0.043426      3.282464      5.357466
  H      -1.069983      1.221941      1.177971
  H      -1.251385      2.923367      1.656023
  H      -0.912063      0.548333      3.570214
  H       0.222934      1.899091      3.342782
  H      -3.304097      0.035964      6.145948
  H      -2.773398     -0.192142      4.475929
  H      -2.234100      2.176652      6.346970
  H      -1.015310      0.977152      5.834238
  C     -13.044031      3.316170      8.290406
  C     -11.568442      3.640660      8.446525
  O     -11.150343      4.791736      8.578239
  N     -10.754464      2.530302      8.429973
  C      -9.350603      2.458794      8.519610
  C      -8.742591      1.225999      8.224175
  C      -7.361889      1.075325      8.289132
  C      -6.588329      2.164631      8.670028
  F      -5.240760      2.018876      8.691437
  C      -7.157059      3.410436      8.961746
  C      -6.283550      4.584248      9.298936
  O      -5.390472      4.508030     10.129673
  C      -6.476628      5.827501      8.422690
  C      -6.010801      5.399816      7.048100
  C      -6.955820      5.007373      6.081841
  C      -6.523524      4.404818      4.902988
  N      -5.225259      4.217402      4.652797
  C      -4.290552      4.628423      5.574903
  C      -4.646937      5.230394      6.789253
  C      -8.549161      3.551491      8.877317
  C       3.469573     -2.738881      6.613161
  C       2.212304     -2.804143      5.765684
  O       1.385822     -1.895233      5.723351
  N       2.091467     -3.979771      5.051225
  C       1.081043     -4.373860      4.156373
  C       1.333199     -5.501995      3.352173
  C       0.388783     -5.949454      2.434601
  C      -0.808252     -5.254633      2.307202
  F      -1.720394     -5.709261      1.405673
  C      -1.105294     -4.145558      3.102769
  C      -2.378805     -3.353643      3.024140
  O      -2.823648     -2.832622      4.038257
  C      -3.032810     -3.143224      1.655572
  C      -3.721707     -1.806719      1.593537
  C      -5.112096     -1.666447      1.520187
  C      -5.647975     -0.375797      1.599565
  N      -4.920103      0.731028      1.764674
  C      -3.567934      0.596761      1.847538
  C      -2.940560     -0.659256      1.716702
  C      -0.148503     -3.715263      4.038184
  C      -8.369192     -7.031849     12.798954
  C      -8.151064     -7.295767     11.320429
  O      -8.120680     -8.428751     10.841326
  N      -7.993219     -6.146596     10.573951
  C      -7.771919     -6.006283      9.192856
  C      -7.696557     -7.096189      8.302786
  C      -7.473262     -6.857425      6.949588
  C      -7.327026     -5.557276      6.479618
  F      -7.112022     -5.402386      5.145785
  C      -7.398510     -4.445894      7.333252
  C      -7.257993     -2.995395      6.943077
  O      -7.359545     -2.133532      7.810714
  C      -6.992554     -2.643519      5.489434
  C      -6.841490     -1.176617      5.202744
  C      -7.954733     -0.355345      4.975732
  C      -7.712909      0.965413      4.588268
  N      -6.501657      1.513102      4.470815
  C      -5.418944      0.756710      4.790190
  C      -5.570359     -0.617767      5.120890
  C      -7.623053     -4.710619      8.692901
  H     -13.236742      2.811105      7.330934
  H     -13.388347      2.649240      9.095968
  H     -13.614946      4.249590      8.326087
  H     -11.219025      1.640077      8.270063
  H      -9.357833      0.373643      7.922482
  H      -6.888678      0.127292      8.025601
  H      -5.880005      6.643393      8.850351
  H      -7.535925      6.117571      8.369326
  H      -8.022761      5.135999      6.265407
  H      -7.220695      4.049763      4.145586
  H      -3.888174      5.491678      7.528359
  H      -9.019333      4.509949      9.084967
  H       4.371318     -2.794626      5.983434
  H       3.473543     -1.792951      7.164027
  H       3.506741     -3.575733      7.327478
  H       2.870854     -4.627809      5.132951
  H       2.284063     -6.033625      3.444669
  H       0.572603     -6.827893      1.814451
  H      -2.257693     -3.221490      0.877209
  H      -3.733044     -3.977799      1.483269
  H      -5.764785     -2.535485      1.418982
  H      -6.728324     -0.225007      1.514672
  H      -1.855589     -0.752065      1.798432
  H      -0.374743     -2.844701      4.651026
  H      -8.486653     -7.990799     13.313646
  H      -7.514338     -6.489709     13.232218
  H      -9.270309     -6.420140     12.960448
  H      -8.030904     -5.271353     11.090480
  H      -7.810974     -8.109466      8.680062
  H      -7.410386     -7.685446      6.241603
  H      -7.812252     -3.079572      4.892955
  H      -6.085956     -3.189575      5.178695
  H      -8.975193     -0.737605      5.066832
  H      -8.557060      1.624008      4.348231
  H      -4.698078     -1.260431      5.244064
  H      -7.675873     -3.844150      9.358043
  N      -3.359549      4.563384      2.321867
  N      -3.265386      5.455804      1.626457
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.496886676981
  N      -3.098659      4.317437      5.110100
  Mo     -3.661571      3.066886      3.582671
  N      -4.190955      1.414909      4.770288
  C      -3.065180      0.624291      5.257251
  C      -1.928322      1.566380      5.570233
  N      -1.610966      2.433852      4.389170
  C      -0.867607      3.644321      4.840939
  C      -1.805309      4.514594      5.684499
  C      -0.824829      1.657539      3.368884
  C      -1.439872      1.922019      2.002902
  N      -2.877253      1.814772      2.133301
  H      -1.479939      5.569520      5.624607
  H      -1.774049      4.228895      6.753379
  H      -0.548381      4.181957      3.938061
  H       0.029274      3.340887      5.407527
  H      -1.027302      1.245834      1.234335
  H      -1.200215      2.952305      1.691343
  H      -0.901016      0.592168      3.630767
  H       0.238053      1.941969      3.422834
  H      -3.312787      0.083017      6.187789
  H      -2.767201     -0.148781      4.521103
  H      -2.240124      2.224633      6.389511
  H      -1.014517      1.031259      5.881295
  C     -12.900077      2.887406      8.057292
  C     -11.457859      3.311531      8.269856
  O     -11.121225      4.491861      8.372534
  N     -10.576355      2.256968      8.337938
  C      -9.176474      2.279018      8.492079
  C      -8.482955      1.075386      8.281007
  C      -7.101378      1.013111      8.411027
  C      -6.411382      2.164540      8.772283
  F      -5.058528      2.100085      8.855605
  C      -7.067698      3.385421      8.982728
  C      -6.288834      4.629710      9.299799
  O      -5.421007      4.646056     10.160084
  C      -6.548454      5.838574      8.390968
  C      -6.067142      5.414112      7.022539
  C      -6.992966      5.013009      6.041994
  C      -6.535963      4.414933      4.870507
  N      -5.231803      4.238578      4.642185
  C      -4.317142      4.661307      5.578071
  C      -4.698783      5.259556      6.785230
  C      -8.460305      3.434168      8.831159
  C       3.410689     -2.848627      6.566601
  C       2.149273     -2.884062      5.724762
  O       1.331763     -1.966625      5.706299
  N       2.012925     -4.042768      4.986830
  C       0.995003     -4.406944      4.088233
  C       1.234120     -5.519985      3.259638
  C       0.282773     -5.941276      2.337604
  C      -0.908748     -5.234095      2.231170
  F      -1.829288     -5.661967      1.324962
  C      -1.193158     -4.139840      3.050724
  C      -2.462593     -3.339726      2.992926
  O      -2.907262     -2.844446      4.020012
  C      -3.112633     -3.089607      1.630033
  C      -3.766046     -1.735298      1.591481
  C      -5.152429     -1.557696      1.524992
  C      -5.656836     -0.256722      1.625325
  N      -4.899998      0.829104      1.796542
  C      -3.551380      0.658958      1.867731
  C      -2.954859     -0.609845      1.726725
  C      -0.228863     -3.734937      3.989680
  C      -8.470972     -6.874673     12.865935
  C      -8.225109     -7.163971     11.397191
  O      -8.182378     -8.305331     10.940051
  N      -8.057365     -6.028365     10.633113
  C      -7.810260     -5.912642      9.254464
  C      -7.710372     -7.018479      8.387472
  C      -7.461987     -6.804114      7.034797
  C      -7.315010     -5.512590      6.543254
  F      -7.074909     -5.381127      5.210977
  C      -7.410538     -4.385868      7.373574
  C      -7.271708     -2.942519      6.958824
  O      -7.398181     -2.062410      7.806124
  C      -6.977080     -2.612920      5.507785
  C      -6.831854     -1.148438      5.216961
  C      -7.945536     -0.338953      4.956881
  C      -7.705151      0.980106      4.567057
  N      -6.496512      1.534472      4.469907
  C      -5.414430      0.790944      4.818047
  C      -5.563774     -0.581398      5.158532
  C      -7.659970     -4.625649      8.733248
  H     -13.013772      2.334488      7.112126
  H     -13.243228      2.231211      8.871573
  H     -13.527776      3.783466      8.027141
  H     -10.976306      1.332870      8.197272
  H      -9.029378      0.175220      7.989085
  H      -6.568618      0.081614      8.208141
  H      -5.991906      6.689613      8.803303
  H      -7.619794      6.080586      8.339768
  H      -8.063527      5.131724      6.208099
  H      -7.215948      4.048572      4.103276
  H      -3.954439      5.526195      7.536355
  H      -8.997221      4.369016      8.970461
  H       4.308930     -2.900291      5.932313
  H       3.426017     -1.914568      7.136644
  H       3.444109     -3.700145      7.262921
  H       2.785461     -4.700700      5.051944
  H       2.181131     -6.059834      3.336996
  H       0.456599     -6.807971      1.699198
  H      -2.342275     -3.176285      0.848228
  H      -3.832373     -3.903943      1.443661
  H      -5.827575     -2.407489      1.413440
  H      -6.733709     -0.080108      1.551092
  H      -1.872923     -0.727997      1.809871
  H      -0.443173     -2.874405      4.619987
  H      -8.594671     -7.824877     13.394541
  H      -7.626833     -6.321783     13.305538
  H      -9.376057     -6.263094     13.000826
  H      -8.108840     -5.144019     11.132512
  H      -7.825889     -8.024447      8.782532
  H      -7.379901     -7.644736      6.344521
  H      -7.777773     -3.064277      4.897041
  H      -6.062642     -3.158345      5.220058
  H      -8.964615     -0.726512      5.031309
  H      -8.549556      1.630009      4.306145
  H      -4.691548     -1.218684      5.303920
  H      -7.731659     -3.747391      9.380150
  N      -3.270264      4.593043      2.377332
  N      -3.148411      5.496913      1.692187
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.498489339685
  N      -3.114113      4.346019      5.179791
  Mo     -3.660686      3.094322      3.644948
  N      -4.210372      1.440345      4.836597
  C      -3.083668      0.649656      5.319323
  C      -1.942242      1.586284      5.638427
  N      -1.625614      2.458143      4.460658
  C      -0.885008      3.668612      4.917914
  C      -1.825057      4.531592      5.766339
  C      -0.828346      1.681340      3.448871
  C      -1.425080      1.943748      2.074168
  N      -2.862825      1.854602      2.195296
  H      -1.494984      5.585720      5.723888
  H      -1.800083      4.231633      6.831405
  H      -0.567906      4.211604      4.017812
  H       0.012675      3.365697      5.483120
  H      -1.015196      1.254038      1.316942
  H      -1.170221      2.967207      1.753373
  H      -0.913592      0.616432      3.707025
  H       0.234257      1.961188      3.520749
  H      -3.333031      0.105251      6.247333
  H      -2.784943     -0.118743      4.578271
  H      -2.251157      2.239069      6.462769
  H      -1.028543      1.048198      5.942618
  C     -12.758865      2.723351      7.565932
  C     -11.354527      3.184967      7.909040
  O     -11.064298      4.371903      8.060954
  N     -10.451196      2.154690      8.031183
  C      -9.069942      2.211052      8.297774
  C      -8.329487      1.030911      8.124469
  C      -6.961813      1.005171      8.358196
  C      -6.331624      2.167813      8.783807
  F      -4.985355      2.138452      8.960682
  C      -7.035576      3.366129      8.961123
  C      -6.322882      4.631273      9.335125
  O      -5.490570      4.666819     10.229488
  C      -6.590757      5.841397      8.432968
  C      -6.102326      5.436971      7.062003
  C      -7.015328      5.054036      6.062609
  C      -6.544438      4.456430      4.896531
  N      -5.238375      4.270388      4.684937
  C      -4.335700      4.685367      5.634599
  C      -4.732938      5.274973      6.841563
  C      -8.413564      3.378477      8.705282
  C       3.344636     -2.953234      6.486977
  C       2.073113     -2.965990      5.660953
  O       1.258719     -2.045940      5.672536
  N       1.923954     -4.107132      4.899412
  C       0.894254     -4.444922      4.004865
  C       1.115341     -5.538512      3.146460
  C       0.148929     -5.932066      2.228420
  C      -1.039074     -5.215211      2.155265
  F      -1.975023     -5.615709      1.252695
  C      -1.304532     -4.138533      3.003747
  C      -2.568679     -3.330874      2.980507
  O      -3.004156     -2.863593      4.024238
  C      -3.227078     -3.039604      1.630356
  C      -3.841899     -1.666539      1.623976
  C      -5.224585     -1.451769      1.589113
  C      -5.694436     -0.142048      1.720359
  N      -4.905325      0.921371      1.882434
  C      -3.560294      0.717356      1.919980
  C      -2.998900     -0.565030      1.757912
  C      -0.325798     -3.763275      3.939158
  C      -8.359451     -6.857889     12.962987
  C      -8.130771     -7.149110     11.492436
  O      -8.089800     -8.290392     11.036677
  N      -7.976258     -6.013672     10.725340
  C      -7.745871     -5.898315      9.344439
  C      -7.647998     -7.004643      8.478721
  C      -7.416332     -6.792200      7.123165
  C      -7.283728     -5.501413      6.627083
  F      -7.059880     -5.371082      5.291932
  C      -7.377692     -4.373925      7.455981
  C      -7.253102     -2.933472      7.035907
  O      -7.377213     -2.050969      7.880195
  C      -6.970308     -2.604994      5.582346
  C      -6.836759     -1.137370      5.294599
  C      -7.956182     -0.336568      5.031449
  C      -7.724572      0.985618      4.649644
  N      -6.520276      1.547967      4.552051
  C      -5.430497      0.813600      4.894523
  C      -5.574430     -0.560344      5.237769
  C      -7.610346     -4.611580      8.818927
  H     -12.773657      2.186969      6.605413
  H     -13.149499      2.041243      8.335498
  H     -13.408914      3.600784      7.497845
  H     -10.810883      1.222923      7.842063
  H      -8.820806      0.121106      7.774796
  H      -6.398531      0.090384      8.176378
  H      -6.043102      6.693347      8.854837
  H      -7.663422      6.076245      8.386436
  H      -8.087049      5.178403      6.213429
  H      -7.216163      4.097916      4.118767
  H      -3.997659      5.528832      7.605324
  H      -8.984221      4.296720      8.811298
  H       4.233906     -2.994023      5.840429
  H       3.370895     -2.032402      7.077133
  H       3.383439     -3.819610      7.163520
  H       2.693535     -4.770281      4.940317
  H       2.059821     -6.084650      3.198100
  H       0.308154     -6.784192      1.567935
  H      -2.472122     -3.135479      0.835581
  H      -3.973043     -3.828564      1.440729
  H      -5.923520     -2.281882      1.482030
  H      -6.768283      0.061128      1.685694
  H      -1.919511     -0.709790      1.826108
  H      -0.524549     -2.917613      4.593096
  H      -8.473795     -7.807068     13.494790
  H      -7.512032     -6.301828     13.390656
  H      -9.264187     -6.248990     13.107400
  H      -8.026064     -5.128861     11.223916
  H      -7.752414     -8.009990      8.877346
  H      -7.336382     -7.633563      6.434412
  H      -7.770199     -3.061612      4.975157
  H      -6.055024     -3.144321      5.287121
  H      -8.971613     -0.731842      5.101054
  H      -8.573018      1.630658      4.390575
  H      -4.700427     -1.194108      5.382933
  H      -7.680898     -3.732816      9.464314
  N      -3.212820      4.626998      2.467158
  N      -3.064397      5.537612      1.794619
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.499958533160
  N      -3.128707      4.376795      5.185536
  Mo     -3.639059      3.109120      3.648671
  N      -4.216958      1.454092      4.845430
  C      -3.091381      0.678555      5.352862
  C      -1.954817      1.619935      5.683971
  N      -1.623684      2.483777      4.505240
  C      -0.895981      3.701647      4.964473
  C      -1.851390      4.563290      5.796630
  C      -0.799375      1.699942      3.521855
  C      -1.357636      1.947603      2.128627
  N      -2.796743      1.873288      2.217487
  H      -1.521472      5.617600      5.763796
  H      -1.844427      4.260574      6.861122
  H      -0.573005      4.242813      4.065598
  H      -0.003399      3.409253      5.542850
  H      -0.936969      1.239311      1.395371
  H      -1.085441      2.962441      1.795567
  H      -0.894454      0.636751      3.781415
  H       0.260895      1.978416      3.622374
  H      -3.353848      0.143961      6.282942
  H      -2.774381     -0.093770      4.623256
  H      -2.277064      2.274282      6.501822
  H      -1.045574      1.083669      6.002701
  C     -12.715893      2.624801      7.487459
  C     -11.325697      3.119058      7.841529
  O     -11.050694      4.314562      7.943895
  N     -10.416533      2.105244      8.033658
  C      -9.042615      2.187305      8.325793
  C      -8.289035      1.007566      8.230616
  C      -6.925559      1.011362      8.485773
  C      -6.312463      2.198153      8.857279
  F      -4.967453      2.190761      9.050942
  C      -7.030602      3.393147      8.967407
  C      -6.346669      4.678788      9.307894
  O      -5.533701      4.763720     10.217149
  C      -6.647925      5.861480      8.383017
  C      -6.153045      5.457125      7.014284
  C      -7.046162      5.073279      5.996842
  C      -6.551368      4.472811      4.841229
  N      -5.241217      4.286434      4.650981
  C      -4.357692      4.708856      5.615167
  C      -4.781405      5.298375      6.814239
  C      -8.403605      3.378606      8.685161
  C       3.287875     -3.040899      6.457571
  C       2.016353     -3.037446      5.632028
  O       1.206743     -2.113457      5.653691
  N       1.861879     -4.168761      4.857344
  C       0.831034     -4.488491      3.958038
  C       1.042449     -5.570672      3.083365
  C       0.071178     -5.943059      2.161852
  C      -1.111122     -5.215987      2.100603
  F      -2.052017     -5.596317      1.194981
  C      -1.366090     -4.148970      2.964555
  C      -2.622810     -3.332453      2.952852
  O      -3.062129     -2.883568      4.002558
  C      -3.270462     -3.010369      1.604422
  C      -3.847520     -1.620224      1.612618
  C      -5.225584     -1.371601      1.585916
  C      -5.664832     -0.054229      1.733641
  N      -4.848704      0.987828      1.897440
  C      -3.508695      0.752936      1.926443
  C      -2.977821     -0.541748      1.753827
  C      -0.383509     -3.796851      3.903955
  C      -8.355597     -6.825238     12.988458
  C      -8.106134     -7.127859     11.523856
  O      -8.046642     -8.271775     11.078572
  N      -7.955651     -5.996705     10.749084
  C      -7.710365     -5.889719      9.370704
  C      -7.585269     -7.001922      8.516613
  C      -7.340481     -6.799664      7.162126
  C      -7.221170     -5.512229      6.654827
  F      -6.983730     -5.391169      5.321372
  C      -7.341941     -4.378769      7.471805
  C      -7.233742     -2.944174      7.037958
  O      -7.382820     -2.056039      7.869380
  C      -6.934134     -2.627747      5.583545
  C      -6.817400     -1.159039      5.276143
  C      -7.943163     -0.380216      4.973614
  C      -7.723439      0.945271      4.595295
  N      -6.526982      1.528696      4.525601
  C      -5.430340      0.816243      4.892990
  C      -5.565439     -0.559379      5.245343
  C      -7.587687     -4.606279      8.834314
  H     -12.699926      2.043523      6.554069
  H     -13.117003      1.975950      8.279449
  H     -13.374144      3.489363      7.361546
  H     -10.762878      1.161823      7.881912
  H      -8.758753      0.073287      7.923160
  H      -6.358365      0.092829      8.360837
  H      -6.114936      6.730608      8.788324
  H      -7.724871      6.076086      8.345929
  H      -8.120463      5.195317      6.127202
  H      -7.210371      4.109837      4.054817
  H      -4.059860      5.554548      7.589992
  H      -8.984482      4.294388      8.739079
  H       4.175715     -3.078971      5.809641
  H       3.320131     -2.127494      7.058422
  H       3.321314     -3.914923      7.123837
  H       2.626977     -4.837392      4.889864
  H       1.982664     -6.124169      3.125522
  H       0.222217     -6.786812      1.489393
  H      -2.520680     -3.119319      0.807429
  H      -4.040919     -3.773456      1.408769
  H      -5.944114     -2.183702      1.475220
  H      -6.733416      0.174372      1.718894
  H      -1.902203     -0.711079      1.823781
  H      -0.573395     -2.960037      4.570908
  H      -8.466068     -7.769870     13.528611
  H      -7.519310     -6.256104     13.419706
  H      -9.268452     -6.225340     13.115134
  H      -8.022846     -5.108289     11.239004
  H      -7.679743     -8.004717      8.923420
  H      -7.239845     -7.646199      6.483095
  H      -7.717564     -3.102408      4.969655
  H      -6.005401     -3.154360      5.309346
  H      -8.952661     -0.793316      5.016633
  H      -8.574924      1.576162      4.312684
  H      -4.687661     -1.179785      5.418105
  H      -7.679433     -3.722888      9.469994
  N      -3.142848      4.645942      2.483460
  N      -2.967417      5.552172      1.819588
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.501471227891
  N      -3.154554      4.405337      5.229310
  Mo     -3.632832      3.120928      3.694553
  N      -4.222487      1.469578      4.899828
  C      -3.097220      0.707687      5.427398
  C      -1.971217      1.657395      5.767056
  N      -1.627633      2.512814      4.587074
  C      -0.914836      3.739339      5.047120
  C      -1.887949      4.597797      5.862049
  C      -0.779934      1.723733      3.627403
  C      -1.306389      1.957006      2.218683
  N      -2.746290      1.893947      2.280860
  H      -1.562340      5.653535      5.834977
  H      -1.897926      4.295092      6.926530
  H      -0.587874      4.279152      4.148867
  H      -0.026218      3.459921      5.637942
  H      -0.876076      1.233607      1.506202
  H      -1.020254      2.964932      1.875847
  H      -0.880931      0.661225      3.888475
  H       0.277745      2.003372      3.749258
  H      -3.366173      0.180505      6.359857
  H      -2.763634     -0.068228      4.708987
  H      -2.308429      2.314265      6.576942
  H      -1.066255      1.124124      6.102270
  C     -12.587231      2.474883      7.180650
  C     -11.230044      3.004645      7.606075
  O     -10.986862      4.206716      7.710958
  N     -10.310699      2.013746      7.860057
  C      -8.957598      2.131748      8.225446
  C      -8.172177      0.970245      8.188509
  C      -6.823185      1.013678      8.511285
  C      -6.256936      2.223027      8.892937
  F      -4.923191      2.253077      9.150828
  C      -7.011006      3.401356      8.950945
  C      -6.395462      4.717592      9.311508
  O      -5.609943      4.843105     10.240420
  C      -6.726585      5.878197      8.367353
  C      -6.216765      5.467692      7.007413
  C      -7.092195      5.073561      5.979326
  C      -6.574742      4.470454      4.835699
  N      -5.260744      4.292920      4.663969
  C      -4.392968      4.728560      5.637596
  C      -4.840508      5.316796      6.828178
  C      -8.368099      3.342731      8.600457
  C       3.236817     -3.154916      6.374347
  C       1.955815     -3.124620      5.563847
  O       1.157595     -2.191619      5.608237
  N       1.779921     -4.242823      4.774371
  C       0.736215     -4.538051      3.880964
  C       0.926398     -5.607212      2.985758
  C      -0.059119     -5.953001      2.068785
  C      -1.233899     -5.212358      2.031815
  F      -2.188796     -5.567429      1.130875
  C      -1.467766     -4.156961      2.916098
  C      -2.714926     -3.326804      2.929057
  O      -3.146137     -2.896326      3.989882
  C      -3.362926     -2.966432      1.589924
  C      -3.894402     -1.558347      1.625834
  C      -5.265694     -1.268423      1.619990
  C      -5.665035      0.058014      1.794193
  N      -4.814050      1.071945      1.961495
  C      -3.480454      0.796322      1.973024
  C      -2.989984     -0.510626      1.774066
  C      -0.472061     -3.833275      3.851665
  C      -8.303346     -6.777499     13.050862
  C      -8.049441     -7.091238     11.589097
  O      -7.982768     -8.237895     11.152530
  N      -7.903516     -5.964889     10.805806
  C      -7.657032     -5.866849      9.427090
  C      -7.521497     -6.984960      8.582190
  C      -7.276457     -6.792407      7.226453
  C      -7.166760     -5.508239      6.708249
  F      -6.928617     -5.397235      5.374346
  C      -7.297776     -4.368681      7.515798
  C      -7.200554     -2.937336      7.069963
  O      -7.360682     -2.040607      7.892484
  C      -6.900806     -2.629282      5.612760
  C      -6.798281     -1.160433      5.307515
  C      -7.928713     -0.393754      4.989355
  C      -7.719030      0.936803      4.624555
  N      -6.528501      1.533155      4.573628
  C      -5.428067      0.827118      4.944045
  C      -5.555003     -0.548150      5.296682
  C      -7.543887     -4.587051      8.879937
  H     -12.505315      1.885822      6.255533
  H     -13.016417      1.824603      7.956675
  H     -13.257614      3.322201      7.009125
  H     -10.625325      1.060637      7.699470
  H      -8.598745      0.017651      7.874850
  H      -6.231918      0.102563      8.430063
  H      -6.217499      6.769990      8.754618
  H      -7.809031      6.064124      8.332652
  H      -8.169373      5.188432      6.092310
  H      -7.221331      4.097321      4.043318
  H      -4.131920      5.580965      7.613525
  H      -8.975923      4.242405      8.614511
  H       4.116013     -3.193552      5.714648
  H       3.287493     -2.251018      6.988246
  H       3.267053     -4.038983      7.027526
  H       2.537867     -4.920209      4.787686
  H       1.860981     -6.171494      3.008146
  H       0.075343     -6.787070      1.380702
  H      -2.626000     -3.087401      0.783184
  H      -4.163024     -3.698260      1.393427
  H      -6.008824     -2.057759      1.506949
  H      -6.726645      0.318232      1.807914
  H      -1.919121     -0.712712      1.832259
  H      -0.645873     -3.006645      4.535664
  H      -8.410652     -7.717687     13.599476
  H      -7.470035     -6.201006     13.478226
  H      -9.219536     -6.181019     13.169789
  H      -7.977128     -5.073050     11.288526
  H      -7.608564     -7.985306      8.996873
  H      -7.168022     -7.643980      6.554812
  H      -7.677515     -3.110863      4.996158
  H      -5.964776     -3.145756      5.344289
  H      -8.932763     -0.820281      5.009539
  H      -8.572820      1.561715      4.335579
  H      -4.674208     -1.161673      5.479758
  H      -7.644055     -3.699221      9.508209
  N      -3.116410      4.657910      2.525756
  N      -2.924558      5.559254      1.860977
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.503393652722
  N      -3.174133      4.438201      5.266515
  Mo     -3.619678      3.122501      3.747478
  N      -4.223418      1.486994      4.976852
  C      -3.101849      0.743518      5.537626
  C      -1.988753      1.705379      5.879173
  N      -1.623855      2.537862      4.690740
  C      -0.926901      3.778104      5.140049
  C      -1.919969      4.644089      5.922480
  C      -0.750882      1.731526      3.767803
  C      -1.237976      1.937962      2.340356
  N      -2.677676      1.890612      2.370415
  H      -1.598345      5.700866      5.888333
  H      -1.952519      4.355052      6.990363
  H      -0.592475      4.306105      4.237292
  H      -0.045145      3.518502      5.750236
  H      -0.797334      1.191808      1.658072
  H      -0.933169      2.935362      1.981289
  H      -0.861253      0.671503      4.039727
  H       0.304286      2.011410      3.910625
  H      -3.380623      0.235566      6.478097
  H      -2.748524     -0.045691      4.843462
  H      -2.344359      2.374298      6.671447
  H      -1.092568      1.175622      6.243279
  C     -12.480344      2.438030      6.789174
  C     -11.160086      2.985366      7.303000
  O     -10.932345      4.190729      7.407036
  N     -10.252944      2.006055      7.636675
  C      -8.929613      2.143798      8.092581
  C      -8.130899      0.990750      8.128025
  C      -6.803019      1.058644      8.532800
  C      -6.274725      2.283667      8.923026
  F      -4.959438      2.337806      9.255757
  C      -7.045687      3.453587      8.914997
  C      -6.478243      4.788889      9.290014
  O      -5.729965      4.943522     10.245164
  C      -6.811139      5.931109      8.321342
  C      -6.277702      5.504817      6.976337
  C      -7.132450      5.095475      5.937326
  C      -6.591050      4.477589      4.813387
  N      -5.274415      4.302752      4.667187
  C      -4.423259      4.757386      5.649528
  C      -4.896348      5.355926      6.824771
  C      -8.379846      3.367522      8.484943
  C       3.204979     -3.283362      6.253481
  C       1.904883     -3.224417      5.474331
  O       1.124682     -2.277884      5.545308
  N       1.690775     -4.333894      4.680845
  C       0.621904     -4.606323      3.808767
  C       0.775859     -5.669421      2.899298
  C      -0.235198     -5.990365      2.000497
  C      -1.399149     -5.231990      1.995320
  F      -2.378924     -5.563303      1.112379
  C      -1.597918     -4.182174      2.895203
  C      -2.831410     -3.332788      2.940784
  O      -3.242115     -2.914915      4.014635
  C      -3.488455     -2.933379      1.615996
  C      -3.959295     -1.504177      1.680290
  C      -5.319006     -1.158330      1.702873
  C      -5.662170      0.180682      1.902288
  N      -4.764343      1.155596      2.066192
  C      -3.441782      0.822731      2.053182
  C      -3.008256     -0.499514      1.827135
  C      -0.577510     -3.884009      3.812621
  C      -8.122947     -6.852717     13.092752
  C      -7.891606     -7.151795     11.623420
  O      -7.824720     -8.293567     11.173941
  N      -7.765701     -6.016570     10.848507
  C      -7.544083     -5.903435      9.466439
  C      -7.413330     -7.012686      8.608309
  C      -7.193329     -6.805473      7.250340
  C      -7.103321     -5.515073      6.742185
  F      -6.888683     -5.390716      5.405926
  C      -7.230201     -4.383626      7.563003
  C      -7.152002     -2.946257      7.129364
  O      -7.303683     -2.058265      7.964390
  C      -6.873358     -2.623284      5.669611
  C      -6.782619     -1.153063      5.370528
  C      -7.917050     -0.393496      5.046178
  C      -7.714867      0.941609      4.691718
  N      -6.528403      1.548020      4.651075
  C      -5.424586      0.843637      5.019126
  C      -5.545443     -0.531084      5.373125
  C      -7.451275     -4.617734      8.929139
  H     -12.326800      1.837137      5.880243
  H     -12.958456      1.795193      7.543156
  H     -13.144264      3.276545      6.557611
  H     -10.544841      1.047089      7.466649
  H      -8.522661      0.024713      7.808383
  H      -6.194383      0.150930      8.508592
  H      -6.319441      6.839328      8.694361
  H      -7.895921      6.102304      8.274158
  H      -8.212598      5.207158      6.027662
  H      -7.224344      4.090412      4.016175
  H      -4.202511      5.633071      7.619699
  H      -9.000087      4.258297      8.447685
  H       4.066726     -3.331694      5.570930
  H       3.287126     -2.385234      6.872963
  H       3.234968     -4.173151      6.899715
  H       2.437979     -5.023291      4.670209
  H       1.702182     -6.248549      2.895017
  H      -0.128348     -6.819837      1.301202
  H      -2.772618     -3.073368      0.793664
  H      -4.326187     -3.625240      1.429966
  H      -6.095029     -1.916377      1.593201
  H      -6.711161      0.484804      1.947450
  H      -1.945322     -0.746295      1.865643
  H      -0.724300     -3.060602      4.508200
  H      -8.216059     -7.798155     13.635600
  H      -7.284757     -6.275462     13.510687
  H      -9.041067     -6.262646     13.231377
  H      -7.837245     -5.129860     11.341050
  H      -7.484592     -8.018275      9.014307
  H      -7.088955     -7.650250      6.568736
  H      -7.654854     -3.102549      5.057430
  H      -5.933863     -3.127714      5.389620
  H      -8.917175     -0.830602      5.048169
  H      -8.570853      1.563984      4.402792
  H      -4.661904     -1.139494      5.562347
  H      -7.548450     -3.736500      9.567903
  N      -3.091623      4.645495      2.548601
  N      -2.880073      5.533230      1.869207
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.505545721157
  N      -3.179132      4.469897      5.304158
  Mo     -3.572965      3.115657      3.804854
  N      -4.199311      1.506249      5.064643
  C      -3.089921      0.784204      5.676437
  C      -1.994917      1.761494      6.022475
  N      -1.595707      2.563354      4.824484
  C      -0.922339      3.821720      5.262879
  C      -1.945465      4.696814      5.994779
  C      -0.687637      1.735636      3.952657
  C      -1.117307      1.910065      2.501659
  N      -2.554247      1.880609      2.487569
  H      -1.629675      5.755057      5.949546
  H      -2.012562      4.428918      7.066709
  H      -0.570323      4.332282      4.356431
  H      -0.054967      3.587510      5.903683
  H      -0.661104      1.139830      1.856923
  H      -0.788467      2.895523      2.128416
  H      -0.811284      0.679481      4.239763
  H       0.362522      2.017108      4.127713
  H      -3.389573      0.301978      6.624575
  H      -2.709669     -0.023573      5.018251
  H      -2.376619      2.448577      6.786703
  H      -1.111734      1.239841      6.429381
  C     -12.402904      2.336985      6.418216
  C     -11.129232      2.919438      7.008356
  O     -10.927382      4.131350      7.095544
  N     -10.231863      1.964702      7.430869
  C      -8.943183      2.137374      7.969138
  C      -8.132045      0.997725      8.088258
  C      -6.829423      1.100557      8.567863
  C      -6.343425      2.347024      8.949399
  F      -5.050512      2.436084      9.349695
  C      -7.130435      3.504306      8.863810
  C      -6.609705      4.861723      9.236023
  O      -5.904979      5.050780     10.217687
  C      -6.923616      5.979364      8.227459
  C      -6.345648      5.536446      6.906429
  C      -7.165577      5.108268      5.848050
  C      -6.586447      4.474276      4.752208
  N      -5.266740      4.304245      4.648826
  C      -4.444771      4.782859      5.647857
  C      -4.957295      5.393926      6.799532
  C      -8.437594      3.380530      8.360449
  C       3.191437     -3.435634      6.053869
  C       1.864703     -3.340907      5.322890
  O       1.112309     -2.374720      5.425048
  N       1.592697     -4.442280      4.534760
  C       0.486508     -4.684859      3.699925
  C       0.583247     -5.746625      2.780662
  C      -0.465655     -6.037010      1.914221
  C      -1.610234     -5.250508      1.951438
  F      -2.627738     -5.551021      1.100552
  C      -1.753147     -4.202286      2.863968
  C      -2.963447     -3.322329      2.954056
  O      -3.335459     -2.912142      4.044640
  C      -3.637882     -2.875173      1.652078
  C      -4.023751     -1.421943      1.752046
  C      -5.361374     -0.996333      1.809818
  C      -5.623182      0.356680      2.042873
  N      -4.661537      1.272173      2.206073
  C      -3.359463      0.855828      2.159076
  C      -3.008765     -0.482441      1.897633
  C      -0.695489     -3.933929      3.748064
  C      -7.953740     -6.899898     13.145440
  C      -7.736149     -7.188736     11.671075
  O      -7.662928     -8.327518     11.213555
  N      -7.629909     -6.047877     10.900798
  C      -7.425848     -5.924977      9.516163
  C      -7.291496     -7.028312      8.649715
  C      -7.088850     -6.810167      7.290397
  C      -7.019104     -5.515023      6.788832
  F      -6.819676     -5.381176      5.451502
  C      -7.150290     -4.389344      7.618065
  C      -7.091508     -2.945666      7.193531
  O      -7.244682     -2.065522      8.038108
  C      -6.826010     -2.611584      5.733417
  C      -6.746511     -1.142661      5.432186
  C      -7.881541     -0.392162      5.087129
  C      -7.683978      0.945219      4.736386
  N      -6.501670      1.562208      4.712503
  C      -5.398296      0.861237      5.093783
  C      -5.514865     -0.510308      5.455656
  C      -7.354109     -4.635268      8.985012
  H     -12.176191      1.715923      5.537585
  H     -12.922629      1.705390      7.154927
  H     -13.062500      3.157736      6.118653
  H     -10.493963      0.996129      7.265444
  H      -8.487143      0.014196      7.776054
  H      -6.201048      0.203562      8.609123
  H      -6.456582      6.904712      8.591721
  H      -8.009262      6.135922      8.147145
  H      -8.249328      5.214182      5.902163
  H      -7.195396      4.069984      3.943874
  H      -4.288380      5.688323      7.610487
  H      -9.070064      4.257884      8.262216
  H       4.026075     -3.503370      5.338847
  H       3.319432     -2.541436      6.671998
  H       3.222648     -4.328212      6.697372
  H       2.321837     -5.149883      4.494611
  H       1.494619     -6.348950      2.741151
  H      -0.402385     -6.865184      1.206961
  H      -2.953547     -3.039740      0.807673
  H      -4.520746     -3.514300      1.484913
  H      -6.182290     -1.706390      1.701639
  H      -6.650288      0.721748      2.120382
  H      -1.961172     -0.792316      1.910358
  H      -0.798683     -3.108043      4.450934
  H      -8.032234     -7.849169     13.684819
  H      -7.115141     -6.317286     13.556907
  H      -8.876315     -6.318868     13.297267
  H      -7.704944     -5.164664     11.399311
  H      -7.346211     -8.037791      9.049914
  H      -6.981699     -7.650096      6.602203
  H      -7.606833     -3.094249      5.122738
  H      -5.879916     -3.103781      5.451764
  H      -8.877941     -0.838729      5.066216
  H      -8.540781      1.563277      4.438696
  H      -4.629997     -1.110613      5.664874
  H      -7.454470     -3.758542      9.630671
  N      -3.021454      4.613695      2.575612
  N      -2.778576      5.484055      1.881121
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.507834956653
  N      -3.170644      4.497662      5.305487
  Mo     -3.509209      3.095170      3.838001
  N      -4.149562      1.526046      5.146395
  C      -3.054533      0.829420      5.810777
  C      -1.977850      1.826675      6.149050
  N      -1.549244      2.591156      4.936614
  C      -0.904377      3.872856      5.353329
  C      -1.959379      4.757000      6.026585
  C      -0.606668      1.740972      4.121624
  C      -0.979012      1.875248      2.649458
  N      -2.410181      1.857789      2.593981
  H      -1.653042      5.817098      5.960372
  H      -2.059145      4.519599      7.103341
  H      -0.534677      4.359129      4.440338
  H      -0.052234      3.671697      6.025361
  H      -0.505970      1.082617      2.044663
  H      -0.629682      2.848374      2.260473
  H      -0.740729      0.691371      4.431973
  H       0.436193      2.029828      4.327119
  H      -3.375277      0.378907      6.768495
  H      -2.651959     -0.000403      5.194126
  H      -2.383532      2.536814      6.878791
  H      -1.104897      1.322483      6.599572
  C     -12.389817      2.227476      6.198556
  C     -11.148665      2.849127      6.818257
  O     -10.962797      4.066796      6.858997
  N     -10.262244      1.924871      7.324088
  C      -8.997997      2.136119      7.907724
  C      -8.185351      1.009104      8.113108
  C      -6.901655      1.145958      8.636124
  C      -6.440235      2.414224      8.976375
  F      -5.164361      2.535927      9.417302
  C      -7.231431      3.560205      8.808285
  C      -6.734592      4.936710      9.146564
  O      -6.070165      5.164711     10.147392
  C      -7.020289      6.023149      8.091844
  C      -6.397405      5.559148      6.798209
  C      -7.181927      5.102059      5.726457
  C      -6.564906      4.448951      4.661594
  N      -5.243088      4.289735      4.600182
  C      -4.452126      4.802041      5.610032
  C      -5.003677      5.429896      6.733792
  C      -8.517659      3.400955      8.260530
  C       3.167165     -3.571693      5.871111
  C       1.819875     -3.440449      5.183285
  O       1.098241     -2.453617      5.308938
  N       1.491414     -4.533939      4.405411
  C       0.353206     -4.746248      3.605709
  C       0.396635     -5.809258      2.683516
  C      -0.683916     -6.072315      1.846716
  C      -1.807254     -5.258134      1.918193
  F      -2.857424     -5.529797      1.097330
  C      -1.898251     -4.209927      2.837238
  C      -3.085104     -3.301291      2.964545
  O      -3.421926     -2.899289      4.069271
  C      -3.771412     -2.809322      1.683819
  C      -4.069966     -1.337102      1.815251
  C      -5.377691     -0.828038      1.901877
  C      -5.553999      0.533126      2.171172
  N      -4.529934      1.381327      2.341208
  C      -3.255136      0.877126      2.259048
  C      -2.992151     -0.470408      1.962457
  C      -0.808759     -3.966272      3.689789
  C      -7.846804     -6.963361     13.170186
  C      -7.626101     -7.237332     11.692919
  O      -7.543371     -8.372246     11.225423
  N      -7.528637     -6.089641     10.931759
  C      -7.325752     -5.954461      9.547337
  C      -7.180592     -7.049918      8.671650
  C      -6.980237     -6.817426      7.313920
  C      -6.923180     -5.516817      6.823347
  F      -6.725357     -5.369794      5.487263
  C      -7.065312     -4.399351      7.662165
  C      -7.021001     -2.948261      7.250868
  O      -7.181576     -2.078959      8.105727
  C      -6.756533     -2.601568      5.794724
  C      -6.687995     -1.134028      5.491008
  C      -7.820816     -0.394994      5.114797
  C      -7.628089      0.944309      4.768871
  N      -6.450868      1.572896      4.766888
  C      -5.349365      0.878228      5.168881
  C      -5.461962     -0.489384      5.542010
  C      -7.266593     -4.659780      9.026732
  H     -12.118624      1.570296      5.356782
  H     -12.936575      1.623263      6.939401
  H     -13.042745      3.027261      5.833695
  H     -10.505886      0.946517      7.190072
  H      -8.520871      0.007899      7.834711
  H      -6.262155      0.262445      8.746348
  H      -6.575988      6.963684      8.446605
  H      -8.104801      6.166802      7.972873
  H      -8.268475      5.195902      5.746686
  H      -7.147586      4.019674      3.846434
  H      -4.360599      5.749389      7.556650
  H      -9.153684      4.266153      8.098173
  H       3.976489     -3.662347      5.129148
  H       3.339073     -2.680503      6.483477
  H       3.195766     -4.464739      6.514948
  H       2.199904     -5.260697      4.342622
  H       1.291398     -6.434555      2.616020
  H      -0.660955     -6.900840      1.136587
  H      -3.114680     -2.995805      0.821905
  H      -4.692024     -3.397110      1.531772
  H      -6.242659     -1.483553      1.791214
  H      -6.554039      0.957523      2.277858
  H      -1.965180     -0.843613      1.950471
  H      -0.871064     -3.135405      4.393971
  H      -7.918278     -7.918317     13.701098
  H      -7.012416     -6.378008     13.587706
  H      -8.774289     -6.390554     13.327003
  H      -7.611460     -5.211194     11.437631
  H      -7.225369     -8.063720      9.062910
  H      -6.864873     -7.650509      6.618020
  H      -7.529895     -3.091216      5.179549
  H      -5.801499     -3.081723      5.519682
  H      -8.811662     -0.851669      5.062175
  H      -8.484543      1.554522      4.452545
  H      -4.576390     -1.080122      5.772919
  H      -7.375841     -3.789079      9.680056
  N      -2.938176      4.553696      2.572403
  N      -2.662878      5.401287      1.859825
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.509946463459
  N      -3.177937      4.521196      5.315650
  Mo     -3.474036      3.079438      3.876276
  N      -4.119640      1.546292      5.230996
  C      -3.033876      0.869674      5.926989
  C      -1.968551      1.882722      6.253910
  N      -1.528312      2.618063      5.027641
  C      -0.906266      3.918340      5.421623
  C      -1.983264      4.806266      6.054965
  C      -0.564405      1.751059      4.255427
  C      -0.895763      1.852715      2.769590
  N      -2.321619      1.846775      2.683467
  H      -1.684618      5.867498      5.972599
  H      -2.101928      4.591361      7.134608
  H      -0.527436      4.384935      4.502212
  H      -0.062682      3.744580      6.111697
  H      -0.414028      1.042502      2.195866
  H      -0.528122      2.813734      2.367305
  H      -0.707502      0.708839      4.584916
  H       0.471988      2.046012      4.483375
  H      -3.367968      0.440151      6.890523
  H      -2.620230      0.026906      5.336427
  H      -2.388345      2.609250      6.958319
  H      -1.097588      1.398675      6.729992
  C     -12.252117      2.068501      5.923173
  C     -11.063102      2.734914      6.594495
  O     -10.904019      3.957230      6.604666
  N     -10.191548      1.845910      7.180891
  C      -8.964803      2.098949      7.826022
  C      -8.148737      0.992506      8.109942
  C      -6.896577      1.165855      8.691103
  C      -6.470349      2.451131      9.011686
  F      -5.219115      2.605499      9.510851
  C      -7.269203      3.578484      8.769186
  C      -6.811563      4.971694      9.091072
  O      -6.189759      5.234086     10.110259
  C      -7.092363      6.036226      8.012892
  C      -6.442606      5.566508      6.735202
  C      -7.202288      5.090138      5.655240
  C      -6.557804      4.426237      4.611795
  N      -5.234553      4.277267      4.579728
  C      -4.468023      4.815860      5.593742
  C      -5.047447      5.452568      6.697645
  C      -8.522696      3.381733      8.162464
  C       3.096223     -3.672700      5.745387
  C       1.739199     -3.508965      5.084781
  O       1.040365     -2.508964      5.231453
  N       1.373533     -4.588667      4.305483
  C       0.217463     -4.771217      3.525392
  C       0.228302     -5.826408      2.593505
  C      -0.868682     -6.064499      1.771239
  C      -1.976556     -5.232673      1.869079
  F      -3.044856     -5.477273      1.062934
  C      -2.036238     -4.193302      2.800024
  C      -3.209189     -3.270077      2.952975
  O      -3.535171     -2.888391      4.068672
  C      -3.891504     -2.736586      1.686023
  C      -4.121277     -1.254363      1.845639
  C      -5.401465     -0.683857      1.948852
  C      -5.515151      0.674638      2.257154
  N      -4.448746      1.467015      2.447555
  C      -3.196771      0.901959      2.334651
  C      -2.999621     -0.445492      2.003302
  C      -0.929289     -3.972267      3.636797
  C      -7.771701     -6.978263     13.213899
  C      -7.551575     -7.247643     11.736166
  O      -7.466202     -8.381758     11.266681
  N      -7.457806     -6.098758     10.977306
  C      -7.257155     -5.961130      9.592798
  C      -7.108411     -7.054624      8.715611
  C      -6.910935     -6.818535      7.358007
  C      -6.860333     -5.517210      6.869545
  F      -6.665002     -5.366493      5.533236
  C      -7.006040     -4.402297      7.710091
  C      -6.968899     -2.950026      7.301235
  O      -7.130457     -2.083475      8.157742
  C      -6.707374     -2.600943      5.847079
  C      -6.647172     -1.132232      5.549096
  C      -7.778117     -0.402005      5.151936
  C      -7.593994      0.942079      4.827179
  N      -6.423068      1.580808      4.849099
  C      -5.319683      0.892634      5.256245
  C      -5.427170     -0.476522      5.627136
  C      -7.204155     -4.665460      9.074254
  H     -11.918939      1.390801      5.121310
  H     -12.830914      1.476365      6.648897
  H     -12.896299      2.843045      5.494488
  H     -10.408568      0.859400      7.063436
  H      -8.455415     -0.021367      7.846641
  H      -6.251281      0.300363      8.862792
  H      -6.670504      6.987659      8.365072
  H      -8.176721      6.162288      7.873402
  H      -8.289741      5.171818      5.654083
  H      -7.120098      3.978004      3.792805
  H      -4.424074      5.790083      7.528029
  H      -9.162514      4.230427      7.940046
  H       3.889618     -3.773819      4.988129
  H       3.296829     -2.789587      6.360472
  H       3.120017     -4.570801      6.381849
  H       2.066307     -5.328481      4.223628
  H       1.111205     -6.465461      2.505867
  H      -0.870139     -6.886263      1.053397
  H      -3.250868     -2.936069      0.814992
  H      -4.836280     -3.283892      1.534978
  H      -6.297056     -1.293940      1.827042
  H      -6.493855      1.136265      2.388785
  H      -1.990824     -0.863221      1.974210
  H      -0.965528     -3.145175      4.347294
  H      -7.840381     -7.935057     13.741460
  H      -6.938829     -6.392268     13.632860
  H      -8.699953     -6.408006     13.373762
  H      -7.543035     -5.221517     11.484808
  H      -7.148329     -8.068928      9.105337
  H      -6.792863     -7.649571      6.660548
  H      -7.475845     -3.096433      5.230452
  H      -5.748958     -3.075301      5.572858
  H      -8.761076     -0.867129      5.065013
  H      -8.451766      1.546843      4.503502
  H      -4.540594     -1.062065      5.865807
  H      -7.316429     -3.796210      9.728690
  N      -2.883361      4.505594      2.593748
  N      -2.583517      5.335572      1.873483
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.508009716513
  N      -3.188277      4.530317      5.303856
  Mo     -3.476688      3.080905      3.861852
  N      -4.124522      1.541793      5.221063
  C      -3.034374      0.867981      5.916729
  C      -1.974932      1.885257      6.254707
  N      -1.535424      2.621186      5.029625
  C      -0.917155      3.923137      5.423513
  C      -1.997428      4.811036      6.052951
  C      -0.562686      1.753401      4.266597
  C      -0.880868      1.844742      2.772949
  N      -2.309200      1.846436      2.669822
  H      -1.695189      5.871274      5.974290
  H      -2.122625      4.595179      7.132948
  H      -0.537695      4.389132      4.504036
  H      -0.073725      3.752305      6.116491
  H      -0.394042      1.023882      2.211199
  H      -0.504857      2.801106      2.360992
  H      -0.707974      0.714399      4.597960
  H       0.473593      2.048370      4.504999
  H      -3.368547      0.432589      6.875881
  H      -2.610205      0.029618      5.323143
  H      -2.402102      2.607647      6.959751
  H      -1.101659      1.404963      6.732405
  C     -12.238192      2.062148      5.975412
  C     -11.046315      2.746544      6.634072
  O     -10.892854      3.975971      6.625573
  N     -10.162524      1.863646      7.237053
  C      -8.929961      2.135378      7.877498
  C      -8.094287      1.029144      8.186088
  C      -6.834441      1.227032      8.762721
  C      -6.420672      2.534190      9.055753
  F      -5.161776      2.709678      9.551681
  C      -7.239481      3.660648      8.787632
  C      -6.796163      5.073831      9.085520
  O      -6.167216      5.365567     10.100532
  C      -7.098143      6.111930      7.975581
  C      -6.454747      5.613041      6.702632
  C      -7.212820      5.130363      5.621273
  C      -6.565477      4.453196      4.583389
  N      -5.240664      4.294592      4.555485
  C      -4.476419      4.834986      5.572092
  C      -5.060252      5.484019      6.671023
  C      -8.499277      3.440563      8.185911
  C       2.760162     -3.727445      5.993180
  C       1.461568     -3.577169      5.258068
  O       0.711198     -2.621502      5.410369
  N       1.212239     -4.613057      4.404434
  C       0.138712     -4.783657      3.541539
  C       0.252616     -5.770064      2.554916
  C      -0.767198     -5.986720      1.653661
  C      -1.897383     -5.197498      1.725937
  F      -2.887337     -5.417546      0.840050
  C      -2.053914     -4.224059      2.705801
  C      -3.249227     -3.340825      2.837028
  O      -3.642102     -3.030858      3.955181
  C      -3.869819     -2.743937      1.552765
  C      -4.099831     -1.254966      1.739506
  C      -5.377364     -0.681495      1.809154
  C      -5.496297      0.675517      2.148248
  N      -4.438616      1.464182      2.389052
  C      -3.185789      0.901994      2.298947
  C      -2.985291     -0.446784      1.951028
  C      -1.027860     -4.032485      3.622888
  C      -7.667384     -7.031799     13.223915
  C      -7.454373     -7.295308     11.743264
  O      -7.356925     -8.427352     11.271341
  N      -7.381400     -6.142427     10.985213
  C      -7.191789     -5.998099      9.598997
  C      -7.032022     -7.088139      8.719223
  C      -6.844297     -6.846707      7.360310
  C      -6.813752     -5.542900      6.872718
  F      -6.625154     -5.387041      5.535258
  C      -6.971536     -4.430772      7.715677
  C      -6.952067     -2.977507      7.308979
  O      -7.126352     -2.114746      8.166606
  C      -6.695811     -2.622859      5.853282
  C      -6.640966     -1.151623      5.555069
  C      -7.777398     -0.429198      5.158348
  C      -7.601580      0.917783      4.839219
  N      -6.433481      1.563853      4.859985
  C      -5.322415      0.883047      5.254519
  C      -5.424679     -0.487428      5.630574
  C      -7.160153     -4.699399      9.081330
  H     -11.905337      1.367476      5.180619
  H     -12.809587      1.478744      6.711176
  H     -12.891150      2.832045      5.539055
  H     -10.373478      0.867846      7.134551
  H      -8.390177     -0.002695      7.942088
  H      -6.174466      0.360930      8.952274
  H      -6.676190      7.075988      8.305196
  H      -8.184325      6.234216      7.839764
  H      -8.300801      5.221924      5.613343
  H      -7.128560      4.004041      3.764318
  H      -4.438094      5.824680      7.502424
  H      -9.152974      4.288198      7.948944
  H       3.586266     -3.740680      5.287607
  H       2.872477     -2.880848      6.661115
  H       2.796155     -4.667674      6.580530
  H       1.934805     -5.316339      4.330418
  H       1.153686     -6.373033      2.487899
  H      -0.690602     -6.757283      0.893207
  H      -3.200901     -2.913492      0.713207
  H      -4.806956     -3.283213      1.338169
  H      -6.267873     -1.288820      1.641542
  H      -6.472720      1.141314      2.258099
  H      -1.976477     -0.865771      1.938561
  H      -1.143670     -3.265660      4.376096
  H      -7.719742     -7.990860     13.751256
  H      -6.838392     -6.436354     13.636873
  H      -8.602784     -6.473121     13.391779
  H      -7.475269     -5.267014     11.494861
  H      -7.055275     -8.104525      9.108371
  H      -6.717318     -7.675411      6.661411
  H      -7.464729     -3.119946      5.239321
  H      -5.737891     -3.093990      5.573651
  H      -8.758350     -0.902292      5.071340
  H      -8.464056      1.519614      4.525212
  H      -4.534738     -1.067883      5.871160
  H      -7.280584     -3.832625      9.737740
  N      -2.855489      4.499774      2.573394
  N      -2.537162      5.324917      1.848811
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.506374544054
  N      -3.226046      4.517743      5.314162
  Mo     -3.498845      3.068134      3.859752
  N      -4.118914      1.510339      5.217844
  C      -3.014480      0.845595      5.902272
  C      -1.972531      1.878873      6.253935
  N      -1.552323      2.627130      5.033776
  C      -0.950414      3.933888      5.431536
  C      -2.039738      4.802616      6.068098
  C      -0.569400      1.776349      4.270376
  C      -0.882855      1.857220      2.773630
  N      -2.313195      1.851957      2.658596
  H      -1.745157      5.865106      5.998632
  H      -2.161925      4.578639      7.146000
  H      -0.578769      4.409005      4.515315
  H      -0.101882      3.771038      6.120428
  H      -0.386890      1.034306      2.219851
  H      -0.509335      2.812116      2.355007
  H      -0.704625      0.741710      4.598800
  H       0.463276      2.082889      4.516373
  H      -3.338883      0.390946      6.850966
  H      -2.573338      0.021846      5.296308
  H      -2.411423      2.586332      6.965389
  H      -1.086184      1.416008      6.723481
  C     -12.171042      2.071090      6.125092
  C     -10.976779      2.739974      6.767042
  O     -10.804290      3.948928      6.786235
  N     -10.114381      1.866227      7.321115
  C      -8.891967      2.134244      7.924897
  C      -8.074057      1.055001      8.191217
  C      -6.827789      1.259320      8.725699
  C      -6.406895      2.548005      9.023986
  F      -5.161630      2.728482      9.487942
  C      -7.210887      3.647774      8.795547
  C      -6.785010      5.048205      9.096075
  O      -6.146940      5.333829     10.077228
  C      -7.117182      6.076506      8.002043
  C      -6.490755      5.579370      6.722476
  C      -7.251505      5.095934      5.642546
  C      -6.600741      4.427509      4.600581
  N      -5.272414      4.274860      4.567308
  C      -4.509766      4.814546      5.583208
  C      -5.096590      5.454901      6.685471
  C      -8.455600      3.418335      8.232851
  C       2.808596     -3.680462      5.956139
  C       1.489401     -3.547767      5.232681
  O       0.711794     -2.610327      5.407260
  N       1.261769     -4.575357      4.359096
  C       0.189770     -4.756621      3.489122
  C       0.329882     -5.719765      2.478390
  C      -0.687039     -5.939805      1.567427
  C      -1.838582     -5.172685      1.651989
  F      -2.825260     -5.388535      0.753485
  C      -2.017931     -4.221487      2.652441
  C      -3.228989     -3.359342      2.782880
  O      -3.646076     -3.073807      3.897884
  C      -3.837478     -2.754930      1.497622
  C      -4.074591     -1.267831      1.687425
  C      -5.352955     -0.708146      1.743380
  C      -5.487572      0.639883      2.089341
  N      -4.446800      1.435305      2.354143
  C      -3.186044      0.897369      2.271346
  C      -2.972868     -0.448154      1.913859
  C      -0.998517     -4.034049      3.583704
  C      -7.883374     -6.895999     13.249127
  C      -7.612848     -7.201179     11.790212
  O      -7.497943     -8.344263     11.356188
  N      -7.510384     -6.071218     11.005857
  C      -7.268704     -5.964809      9.628140
  C      -7.074485     -7.076827      8.787092
  C      -6.836947     -6.873575      7.433473
  C      -6.791008     -5.585727      6.912846
  F      -6.553319     -5.467925      5.582358
  C      -6.981712     -4.451814      7.716922
  C      -6.950443     -3.012391      7.275789
  O      -7.161836     -2.124861      8.100803
  C      -6.655592     -2.687213      5.821833
  C      -6.602657     -1.215483      5.535848
  C      -7.745026     -0.507150      5.134997
  C      -7.585222      0.846440      4.840961
  N      -6.423953      1.503829      4.879025
  C      -5.303898      0.833916      5.258116
  C      -5.394618     -0.539091      5.627556
  C      -7.219790     -4.681986      9.078427
  H     -11.853893      1.410711      5.320399
  H     -12.741290      1.468060      6.854569
  H     -12.811711      2.834883      5.718135
  H     -10.338036      0.888103      7.199276
  H      -8.374954      0.039565      7.943775
  H      -6.183763      0.407064      8.880210
  H      -6.695492      7.038973      8.320403
  H      -8.201235      6.189893      7.895136
  H      -8.340200      5.182330      5.638081
  H      -7.163803      3.980161      3.780771
  H      -4.474626      5.795561      7.517066
  H      -9.096993      4.244826      8.029192
  H       3.632749     -3.668520      5.234335
  H       2.911450     -2.842620      6.641757
  H       2.873893     -4.624120      6.531732
  H       2.006447     -5.259345      4.269775
  H       1.249818     -6.301260      2.401183
  H      -0.590867     -6.692257      0.788797
  H      -3.158890     -2.925185      0.658259
  H      -4.775367     -3.295708      1.274057
  H      -6.234009     -1.320118      1.558544
  H      -6.466036      1.095037      2.185718
  H      -1.961045     -0.855543      1.906176
  H      -1.135707     -3.294517      4.358407
  H      -7.958250     -7.838416     13.798669
  H      -7.071620     -6.288485     13.677681
  H      -8.821593     -6.335103     13.363432
  H      -7.624186     -5.182797     11.485727
  H      -7.110598     -8.080604      9.202209
  H      -6.682630     -7.720333      6.764706
  H      -7.408563     -3.190867      5.194239
  H      -5.696349     -3.161509      5.562422
  H      -8.719907     -0.995666      5.035654
  H      -8.454095      1.442985      4.540518
  H      -4.499603     -1.111765      5.871037
  H      -7.366067     -3.798831      9.704371
  N      -2.861131      4.483908      2.573990
  N      -2.534558      5.310823      1.850967
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.507324629026
  N      -3.228819      4.520606      5.315626
  Mo     -3.498726      3.056177      3.874866
  N      -4.098034      1.503293      5.249456
  C      -2.991853      0.849370      5.929727
  C      -1.951227      1.894590      6.267369
  N      -1.549069      2.637817      5.036871
  C      -0.955752      3.952930      5.417910
  C      -2.043255      4.817930      6.056212
  C      -0.571898      1.787550      4.274983
  C      -0.896635      1.853840      2.785537
  N      -2.322236      1.842556      2.679708
  H      -1.755418      5.881500      5.976736
  H      -2.152596      4.601812      7.134035
  H      -0.593369      4.422462      4.495310
  H      -0.102807      3.801154      6.099532
  H      -0.405365      1.033009      2.234746
  H      -0.530054      2.805084      2.359551
  H      -0.697714      0.755241      4.616224
  H       0.455309      2.102690      4.511770
  H      -3.316075      0.392348      6.879503
  H      -2.553535      0.029977      5.322756
  H      -2.387694      2.604020      6.975616
  H      -1.055785      1.449783      6.729778
  C     -12.238842      1.989175      6.054827
  C     -11.044707      2.700058      6.682214
  O     -10.917674      3.925540      6.651340
  N     -10.133934      1.844979      7.287003
  C      -8.893021      2.130980      7.912436
  C      -8.052847      1.052900      8.210980
  C      -6.795684      1.258045      8.770253
  C      -6.381032      2.544348      9.066531
  F      -5.121075      2.721594      9.560818
  C      -7.203220      3.643977      8.808296
  C      -6.780501      5.044713      9.104429
  O      -6.153333      5.352063     10.112647
  C      -7.105636      6.064640      8.009929
  C      -6.474833      5.569367      6.734637
  C      -7.236883      5.078865      5.663220
  C      -6.590914      4.407631      4.624741
  N      -5.265791      4.261372      4.585984
  C      -4.504792      4.810616      5.590775
  C      -5.085875      5.453041      6.691223
  C      -8.460125      3.417443      8.214982
  C       3.208724     -3.613096      5.660404
  C       1.807522     -3.464799      5.033606
  O       1.071567     -2.480352      5.237078
  N       1.457344     -4.534662      4.206672
  C       0.287045     -4.728222      3.419413
  C       0.329884     -5.740017      2.423148
  C      -0.775438     -5.975101      1.586185
  C      -1.920539     -5.175475      1.729327
  F      -2.998112     -5.401751      0.903151
  C      -2.008757     -4.181026      2.718631
  C      -3.214311     -3.303016      2.883673
  O      -3.592237     -2.970968      3.994272
  C      -3.860084     -2.756744      1.613302
  C      -4.085192     -1.277424      1.772009
  C      -5.365282     -0.717859      1.844685
  C      -5.496576      0.622798      2.164683
  N      -4.450284      1.416194      2.399647
  C      -3.189616      0.882202      2.304045
  C      -2.975116     -0.457290      1.961670
  C      -0.899130     -3.974644      3.580126
  C      -8.135653     -6.856126     13.240388
  C      -7.824140     -7.171529     11.794160
  O      -7.719544     -8.317607     11.367307
  N      -7.673756     -6.048347     11.013790
  C      -7.388202     -5.952387      9.646164
  C      -7.192127     -7.069277      8.814319
  C      -6.914398     -6.876654      7.468300
  C      -6.831340     -5.595112      6.946881
  F      -6.559535     -5.485116      5.622010
  C      -7.021406     -4.457342      7.742480
  C      -6.958224     -3.026293      7.295849
  O      -7.173536     -2.131847      8.107618
  C      -6.636061     -2.715551      5.847684
  C      -6.574860     -1.242027      5.564961
  C      -7.715682     -0.538964      5.154473
  C      -7.560293      0.812127      4.857510
  N      -6.403220      1.471473      4.902292
  C      -5.280880      0.814262      5.294061
  C      -5.369079     -0.560913      5.665180
  C      -7.298926     -4.674869      9.096758
  H     -11.914296      1.291131      5.261104
  H     -12.783862      1.410394      6.811541
  H     -12.915361      2.739533      5.617659
  H     -10.338273      0.855954      7.190533
  H      -8.352877      0.042695      7.963106
  H      -6.144449      0.411379      8.940643
  H      -6.690812      7.025530      8.336180
  H      -8.190868      6.172132      7.893342
  H      -8.321525      5.159697      5.665403
  H      -7.151590      3.952589      3.809585
  H      -4.464108      5.800330      7.515413
  H      -9.114141      4.248066      7.985954
  H       3.993733     -3.669368      4.865561
  H       3.407752     -2.744335      6.315409
  H       3.282245     -4.524300      6.262551
  H       2.184755     -5.250324      4.080697
  H       1.244925     -6.344443      2.297737
  H      -0.752720     -6.761098      0.821245
  H      -3.195772     -2.966561      0.748737
  H      -4.806321     -3.299785      1.438236
  H      -6.251802     -1.327648      1.689702
  H      -6.478618      1.075389      2.269695
  H      -1.964672     -0.860294      1.949038
  H      -0.961608     -3.199900      4.347359
  H      -8.247907     -7.794612     13.785881
  H      -7.329321     -6.264232     13.696203
  H      -9.061942     -6.276700     13.322790
  H      -7.784938     -5.156634     11.487948
  H      -7.259852     -8.067649      9.230305
  H      -6.759332     -7.727078      6.806455
  H      -7.383158     -3.218501      5.213432
  H      -5.680635     -3.201087      5.597240
  H      -8.685964     -1.029811      5.052463
  H      -8.430208      1.403038      4.548263
  H      -4.474895     -1.129115      5.914824
  H      -7.446894     -3.787807      9.714526
  N      -2.882035      4.454967      2.596868
  N      -2.585933      5.273025      1.883015
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.509802822294
  N      -3.199739      4.542283      5.273054
  Mo     -3.487264      3.068244      3.849278
  N      -4.102737      1.531796      5.225235
  C      -3.005563      0.870430      5.912766
  C      -1.958530      1.906622      6.245286
  N      -1.539793      2.638942      5.007755
  C      -0.931305      3.951759      5.378116
  C      -2.009917      4.835885      6.010407
  C      -0.571932      1.772671      4.248025
  C      -0.900057      1.830670      2.762168
  N      -2.322887      1.831557      2.662252
  H      -1.714209      5.898285      5.921358
  H      -2.123213      4.628845      7.091967
  H      -0.566889      4.411067      4.448145
  H      -0.078490      3.796425      6.060369
  H      -0.421620      0.998935      2.219089
  H      -0.523363      2.773884      2.326353
  H      -0.708534      0.737386      4.597408
  H       0.458198      2.076867      4.474589
  H      -3.334092      0.419832      6.868898
  H      -2.573978      0.045929      5.313358
  H      -2.392903      2.626771      6.948615
  H      -1.072475      1.447835      6.717412
  C     -12.194937      2.028750      6.047692
  C     -11.017792      2.738388      6.668249
  O     -10.896376      3.975846      6.624493
  N     -10.115358      1.874577      7.274915
  C      -8.887108      2.170053      7.894655
  C      -8.034127      1.075850      8.220624
  C      -6.775578      1.293868      8.794569
  C      -6.379243      2.604603      9.066907
  F      -5.124842      2.794152      9.559472
  C      -7.212430      3.720047      8.777493
  C      -6.786394      5.138073      9.054738
  O      -6.160360      5.458982     10.077937
  C      -7.094506      6.154980      7.934925
  C      -6.445339      5.637762      6.673609
  C      -7.207501      5.136200      5.608005
  C      -6.568333      4.446599      4.580335
  N      -5.247044      4.293732      4.545277
  C      -4.479353      4.849517      5.545873
  C      -5.055131      5.511097      6.638231
  C      -8.470437      3.482490      8.178583
  C       2.789036     -3.671249      6.010212
  C       1.488279     -3.547362      5.272407
  O       0.740417     -2.595895      5.408738
  N       1.230829     -4.598730      4.422608
  C       0.146482     -4.777010      3.553276
  C       0.256609     -5.760068      2.556119
  C      -0.772416     -5.974648      1.649659
  C      -1.906311     -5.186004      1.725510
  F      -2.904411     -5.405841      0.835950
  C      -2.061222     -4.215199      2.713949
  C      -3.266240     -3.336717      2.845810
  O      -3.677944     -3.037093      3.954353
  C      -3.886282     -2.750874      1.571348
  C      -4.106564     -1.270675      1.758375
  C      -5.392791     -0.694852      1.847050
  C      -5.512254      0.654259      2.183036
  N      -4.448334      1.438588      2.404995
  C      -3.190562      0.881020      2.299331
  C      -2.984193     -0.461864      1.954218
  C      -1.026591     -4.030600      3.640647
  C      -7.773446     -7.131394     13.192339
  C      -7.531673     -7.371835     11.709250
  O      -7.419963     -8.498764     11.222758
  N      -7.449766     -6.206801     10.968126
  C      -7.235869     -6.043088      9.585221
  C      -7.054150     -7.122617      8.693918
  C      -6.843648     -6.863853      7.338503
  C      -6.811172     -5.553273      6.866645
  F      -6.600406     -5.377063      5.531384
  C      -6.989229     -4.451755      7.721123
  C      -6.965506     -2.997211      7.323571
  O      -7.160071     -2.139417      8.180876
  C      -6.684973     -2.640302      5.871751
  C      -6.617092     -1.168314      5.572522
  C      -7.751569     -0.444715      5.173426
  C      -7.577869      0.901155      4.851527
  N      -6.411984      1.543935      4.874398
  C      -5.299109      0.864219      5.264661
  C      -5.401384     -0.506470      5.646130
  C      -7.201543     -4.736108      9.083290
  H     -11.873813      1.338517      5.263715
  H     -12.742868      1.443959      6.791119
  H     -12.855610      2.787194      5.613925
  H     -10.310793      0.874470      7.192036
  H      -8.322386      0.045186      7.990388
  H      -6.102632      0.439549      8.997575
  H      -6.683134      7.125999      8.252897
  H      -8.185018      6.263928      7.793705
  H      -8.291748      5.223683      5.607288
  H      -7.133599      3.983024      3.771793
  H      -4.431895      5.865344      7.459948
  H      -9.134670      4.324299      7.929042
  H       3.624118     -3.697823      5.310211
  H       2.907443     -2.808593      6.662185
  H       2.814123     -4.589925      6.607796
  H       1.954201     -5.298966      4.350516
  H       1.159607     -6.360081      2.485193
  H      -0.698380     -6.742455      0.883454
  H      -3.221493     -2.938904      0.716162
  H      -4.829150     -3.280854      1.372275
  H      -6.290356     -1.297345      1.692118
  H      -6.496460      1.125234      2.301741
  H      -1.972952     -0.877716      1.929399
  H      -1.142676     -3.276950      4.412961
  H      -7.830905     -8.101043     13.703803
  H      -6.956354     -6.538950     13.630187
  H      -8.714693     -6.577443     13.354255
  H      -7.557406     -5.337381     11.488645
  H      -7.078800     -8.144238      9.071489
  H      -6.699954     -7.684285      6.631109
  H      -7.451924     -3.132095      5.250976
  H      -5.733250     -3.123523      5.595447
  H      -8.728495     -0.917963      5.089757
  H      -8.441307      1.505299      4.542401
  H      -4.512649     -1.084269      5.895568
  H      -7.337836     -3.876590      9.747947
  N      -2.872060      4.459349      2.549950
  N      -2.561919      5.266659      1.819166
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.507998238259
  N      -3.197319      4.514568      5.336876
  Mo     -3.471292      3.073742      3.882245
  N      -4.106275      1.521648      5.229625
  C      -3.015242      0.846526      5.915988
  C      -1.970815      1.871935      6.274183
  N      -1.540220      2.622983      5.056744
  C      -0.931008      3.921617      5.456115
  C      -2.014210      4.789489      6.095015
  C      -0.564329      1.772611      4.294732
  C      -0.869878      1.854847      2.806276
  N      -2.295511      1.864860      2.687624
  H      -1.711793      5.851376      6.033209
  H      -2.140780      4.559062      7.170427
  H      -0.552540      4.396157      4.542362
  H      -0.086265      3.750063      6.141836
  H      -0.387655      1.029977      2.259789
  H      -0.478934      2.800127      2.389821
  H      -0.711079      0.738267      4.624491
  H       0.467447      2.072813      4.543798
  H      -3.355398      0.381112      6.857211
  H      -2.576323      0.030545      5.306480
  H      -2.411748      2.578734      6.982963
  H      -1.087180      1.410328      6.744712
  C     -12.206504      1.955556      5.934149
  C     -11.013591      2.657815      6.638773
  O     -10.860319      3.870969      6.636357
  N     -10.133279      1.807368      7.255767
  C      -8.906181      2.103605      7.901085
  C      -8.065897      1.032567      8.214734
  C      -6.813642      1.259918      8.787459
  C      -6.413427      2.561644      9.072626
  F      -5.162236      2.761115      9.574459
  C      -7.235548      3.652206      8.799049
  C      -6.806328      5.049363      9.082883
  O      -6.183088      5.331487     10.062786
  C      -7.103023      6.080095      7.995554
  C      -6.459804      5.591744      6.722169
  C      -7.214251      5.118988      5.636061
  C      -6.561575      4.451146      4.601588
  N      -5.236768      4.292302      4.580839
  C      -4.479438      4.821459      5.600576
  C      -5.067725      5.461511      6.698319
  C      -8.486417      3.404689      8.197684
  C       2.683529     -3.742150      5.990656
  C       1.385000     -3.599591      5.241494
  O       0.617681     -2.661685      5.401138
  N       1.160651     -4.621153      4.355994
  C       0.105526     -4.778414      3.460292
  C       0.255518     -5.726645      2.442704
  C      -0.739814     -5.923486      1.508037
  C      -1.879859     -5.148695      1.577449
  F      -2.843975     -5.350379      0.657330
  C      -2.072361     -4.210708      2.586348
  C      -3.281028     -3.335766      2.718747
  O      -3.716952     -3.087656      3.840635
  C      -3.880721     -2.690082      1.446225
  C      -4.096448     -1.208446      1.674358
  C      -5.372783     -0.623971      1.751970
  C      -5.487818      0.722082      2.128604
  N      -4.427377      1.493560      2.396744
  C      -3.173502      0.927564      2.290953
  C      -2.977002     -0.413052      1.912910
  C      -1.072489     -4.046303      3.540360
  C      -7.786144     -6.889958     13.303368
  C      -7.524642     -7.191902     11.839081
  O      -7.407033     -8.335270     11.402689
  N      -7.433515     -6.061454     11.052811
  C      -7.202370     -5.953484      9.670035
  C      -7.007709     -7.063692      8.825488
  C      -6.782305     -6.857421      7.466865
  C      -6.748692     -5.568776      6.945547
  F      -6.525361     -5.447226      5.609937
  C      -6.939911     -4.437267      7.753069
  C      -6.923439     -2.996558      7.310136
  O      -7.133113     -2.116152      8.140937
  C      -6.639760     -2.668637      5.853131
  C      -6.593630     -1.199163      5.543405
  C      -7.735483     -0.490351      5.137862
  C      -7.575016      0.859455      4.822077
  N      -6.414456      1.516871      4.856297
  C      -5.297093      0.848224      5.251737
  C      -5.386138     -0.523297      5.622685
  C      -7.165639     -4.670095      9.119356
  H     -11.824212      1.253668      5.126621
  H     -12.815756      1.375958      6.676220
  H     -12.871761      2.703926      5.460668
  H     -10.340954      0.820681      7.144936
  H      -8.359777      0.010058      7.966511
  H      -6.145292      0.421603      8.979255
  H      -6.678812      7.027675      8.326665
  H      -8.183477      6.203528      7.872361
  H      -8.301023      5.209621      5.624055
  H      -7.117738      4.009974      3.776979
  H      -4.452312      5.794152      7.535675
  H      -9.147662      4.228100      7.947632
  H       3.523132     -3.741220      5.294210
  H       2.784174     -2.902836      6.678270
  H       2.718926     -4.688285      6.561061
  H       1.895885     -5.311867      4.275874
  H       1.165942     -6.314619      2.379135
  H      -0.635681     -6.666480      0.723454
  H      -3.211025     -2.848298      0.601095
  H      -4.820309     -3.209078      1.211509
  H      -6.268293     -1.214441      1.557717
  H      -6.462430      1.196470      2.234139
  H      -1.970470     -0.836275      1.892992
  H      -1.217633     -3.316998      4.328227
  H      -7.851656     -7.834096     13.852177
  H      -6.974789     -6.279690     13.728823
  H      -8.728224     -6.332000     13.426727
  H      -7.548804     -5.174006     11.534464
  H      -7.034606     -8.067742      9.241303
  H      -6.628745     -7.702352      6.795081
  H      -7.395681     -3.181857      5.235381
  H      -5.680264     -3.144280      5.588087
  H      -8.709112     -0.975375      5.053227
  H      -8.444936      1.453937      4.512527
  H      -4.491275     -1.090447      5.878671
  H      -7.312924     -3.788121      9.747411
  N      -2.802112      4.484444      2.622396
  N      -2.443307      5.307062      1.899208
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.508545749830
  N      -3.227949      4.515449      5.328985
  Mo     -3.483298      3.053820      3.880596
  N      -4.099475      1.500413      5.243818
  C      -2.999341      0.839451      5.937331
  C      -1.969339      1.883715      6.292213
  N      -1.547786      2.630062      5.068903
  C      -0.954888      3.942290      5.459782
  C      -2.049227      4.808301      6.088794
  C      -0.561688      1.777739      4.315689
  C      -0.864614      1.844182      2.821011
  N      -2.291654      1.846524      2.698642
  H      -1.757334      5.872221      6.018274
  H      -2.174903      4.586900      7.166903
  H      -0.579932      4.412348      4.541930
  H      -0.108224      3.785419      6.151174
  H      -0.374923      1.014173      2.281524
  H      -0.477955      2.788707      2.396051
  H      -0.696730      0.745814      4.655754
  H       0.468066      2.089420      4.565875
  H      -3.332614      0.374966      6.879765
  H      -2.547094      0.020261      5.330539
  H      -2.420597      2.591902      6.994866
  H      -1.078533      1.438701      6.768833
  C     -12.125784      1.944910      6.072953
  C     -10.965396      2.650807      6.713234
  O     -10.830867      3.862484      6.702738
  N     -10.086021      1.801481      7.304040
  C      -8.879906      2.101739      7.920822
  C      -8.040928      1.038700      8.221581
  C      -6.811694      1.267191      8.778558
  C      -6.429106      2.565982      9.064528
  F      -5.195518      2.770819      9.557312
  C      -7.251499      3.651407      8.795250
  C      -6.844637      5.060893      9.071058
  O      -6.235098      5.381595     10.091178
  C      -7.163933      6.080290      7.967224
  C      -6.507316      5.581872      6.700047
  C      -7.256471      5.086053      5.614224
  C      -6.593768      4.411261      4.584526
  N      -5.263710      4.266519      4.568393
  C      -4.513066      4.814387      5.587675
  C      -5.110903      5.464286      6.681312
  C      -8.479905      3.401412      8.208306
  C       2.962945     -3.734268      5.812825
  C       1.595456     -3.556594      5.135373
  O       0.837714     -2.591904      5.364546
  N       1.307098     -4.579891      4.240744
  C       0.196337     -4.740402      3.389383
  C       0.313418     -5.690592      2.354062
  C      -0.727258     -5.895475      1.454193
  C      -1.881311     -5.124821      1.575662
  F      -2.894914     -5.326093      0.687444
  C      -2.041499     -4.189346      2.602141
  C      -3.258069     -3.332163      2.761197
  O      -3.684046     -3.079033      3.881950
  C      -3.864419     -2.708621      1.495407
  C      -4.076793     -1.232206      1.708739
  C      -5.345760     -0.662319      1.783874
  C      -5.467879      0.676345      2.146381
  N      -4.418993      1.454187      2.408030
  C      -3.167799      0.902857      2.306136
  C      -2.964239     -0.432159      1.936714
  C      -0.998551     -4.015424      3.524426
  C      -8.012355     -6.796712     13.285711
  C      -7.720084     -7.128475     11.842051
  O      -7.618432     -8.277070     11.428739
  N      -7.582705     -6.016856     11.046687
  C      -7.315923     -5.935783      9.676151
  C      -7.126787     -7.058227      8.854645
  C      -6.868276     -6.877675      7.505912
  C      -6.797377     -5.602611      6.971639
  F      -6.546333     -5.508253      5.645493
  C      -6.981179     -4.458823      7.757347
  C      -6.933901     -3.026598      7.305386
  O      -7.142612     -2.138495      8.124596
  C      -6.629854     -2.707557      5.855123
  C      -6.574199     -1.237116      5.559311
  C      -7.717494     -0.530926      5.157809
  C      -7.561135      0.818158      4.842386
  N      -6.402125      1.476555      4.874165
  C      -5.281709      0.814273      5.270218
  C      -5.366713     -0.558803      5.641443
  C      -7.239140     -4.666396      9.114082
  H     -11.786331      1.262424      5.294954
  H     -12.672876      1.352032      6.806181
  H     -12.787204      2.692087      5.635302
  H     -10.276578      0.812243      7.206087
  H      -8.319141      0.018123      7.976576
  H      -6.143693      0.435468      8.960614
  H      -6.758425      7.048856      8.299230
  H      -8.251517      6.183504      7.829055
  H      -8.346265      5.165283      5.599275
  H      -7.144747      3.952960      3.759936
  H      -4.500431      5.813147      7.518866
  H      -9.136233      4.219945      7.968354
  H       3.773535     -3.739016      5.054092
  H       3.121474     -2.901671      6.521160
  H       3.023876     -4.690615      6.366452
  H       2.047746     -5.278896      4.113271
  H       1.237624     -6.273280      2.248634
  H      -0.648995     -6.637929      0.656222
  H      -3.195361     -2.875810      0.646068
  H      -4.807988     -3.231871      1.275750
  H      -6.232955     -1.258016      1.597137
  H      -6.437666      1.136491      2.245940
  H      -1.959656     -0.846497      1.919937
  H      -1.118864     -3.286423      4.323457
  H      -8.115841     -7.726352     13.843136
  H      -7.199966     -6.197652     13.723927
  H      -8.937630     -6.219630     13.372624
  H      -7.689985     -5.122194     11.510485
  H      -7.184946     -8.051673      9.280935
  H      -6.719307     -7.732591      6.851066
  H      -7.386300     -3.212808      5.232119
  H      -5.676949     -3.190643      5.590872
  H      -8.691105     -1.019933      5.073443
  H      -8.432036      1.409639      4.532147
  H      -4.470979     -1.124313      5.895524
  H      -7.382770     -3.775544      9.724893
  N      -2.830920      4.454377      2.609509
  N      -2.484198      5.273531      1.882077
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.508184163255
  N      -3.211810      4.550276      5.279483
  Mo     -3.480686      3.058033      3.861729
  N      -4.075627      1.517380      5.247877
  C      -2.964221      0.875002      5.932466
  C      -1.930388      1.930693      6.262367
  N      -1.528378      2.662206      5.019228
  C      -0.936910      3.988348      5.379249
  C      -2.024721      4.862720      6.013014
  C      -0.549775      1.799979      4.264837
  C      -0.880518      1.835294      2.775206
  N      -2.304378      1.831632      2.677341
  H      -1.743408      5.928113      5.921618
  H      -2.129628      4.657488      7.094691
  H      -0.583430      4.447051      4.445480
  H      -0.076635      3.849517      6.059287
  H      -0.400304      0.991581      2.244573
  H      -0.505051      2.771327      2.322235
  H      -0.673795      0.766693      4.623520
  H       0.475812      2.117546      4.489437
  H      -3.280020      0.417393      6.886827
  H      -2.520751      0.058414      5.327761
  H      -2.375894      2.646305      6.964039
  H      -1.033235      1.491727      6.733310
  C     -12.167488      1.922196      6.029094
  C     -10.996598      2.667561      6.662631
  O     -10.902473      3.914163      6.626290
  N     -10.075807      1.830817      7.271779
  C      -8.846035      2.154398      7.901796
  C      -7.983926      1.087002      8.225296
  C      -6.730673      1.326353      8.808024
  C      -6.344348      2.635356      9.087339
  F      -5.092105      2.845431      9.586695
  C      -7.188013      3.726124      8.797880
  C      -6.789698      5.155758      9.069560
  O      -6.165436      5.510346     10.089959
  C      -7.117231      6.145377      7.932175
  C      -6.463163      5.621792      6.676063
  C      -7.221570      5.099143      5.616127
  C      -6.576170      4.408767      4.591975
  N      -5.252439      4.272278      4.555334
  C      -4.490610      4.845428      5.550216
  C      -5.072850      5.512346      6.639000
  C      -8.439927      3.463873      8.194240
  C       2.824301     -3.667564      5.960990
  C       1.510100     -3.546741      5.230269
  O       0.746492     -2.598271      5.390236
  N       1.256616     -4.594278      4.365133
  C       0.160313     -4.771172      3.494564
  C       0.265540     -5.741958      2.469501
  C      -0.785378     -5.946497      1.563860
  C      -1.934045     -5.158723      1.668589
  F      -2.957098     -5.363358      0.780508
  C      -2.081041     -4.202398      2.682163
  C      -3.295236     -3.338338      2.826992
  O      -3.723354     -3.049931      3.925752
  C      -3.902932     -2.749772      1.558919
  C      -4.103106     -1.266205      1.761607
  C      -5.387629     -0.687162      1.860299
  C      -5.504201      0.655435      2.209884
  N      -4.435736      1.435489      2.433888
  C      -3.175676      0.879247      2.315250
  C      -2.970488     -0.463256      1.960149
  C      -1.027690     -4.028858      3.608793
  C      -7.883369     -7.072456     13.219518
  C      -7.622852     -7.326736     11.741625
  O      -7.511085     -8.457565     11.265849
  N      -7.523845     -6.168366     10.993301
  C      -7.290615     -6.018378      9.612863
  C      -7.103292     -7.107158      8.735280
  C      -6.874695     -6.864489      7.380735
  C      -6.829407     -5.560209      6.896319
  F      -6.602646     -5.399040      5.561661
  C      -7.010748     -4.449413      7.737280
  C      -6.972247     -3.002809      7.323749
  O      -7.170216     -2.130665      8.164717
  C      -6.670641     -2.668236      5.873420
  C      -6.587924     -1.198824      5.574011
  C      -7.719245     -0.475757      5.167065
  C      -7.541456      0.867720      4.847054
  N      -6.374879      1.509094      4.882400
  C      -5.263393      0.835175      5.282065
  C      -5.369937     -0.538759      5.656497
  C      -7.242235     -4.717036      9.099121
  H     -11.837171      1.252798      5.241956
  H     -12.723315      1.330670      6.770064
  H     -12.829989      2.659055      5.608009
  H     -10.258947      0.827099      7.179903
  H      -8.263587      0.058088      7.986311
  H      -6.057432      0.490045      9.011210
  H      -6.720732      7.129629      8.239305
  H      -8.208121      6.235853      7.789697
  H      -8.305779      5.172574      5.617872
  H      -7.138419      3.930107      3.789177
  H      -4.453877      5.881550      7.456767
  H      -9.105953      4.281099      7.952635
  H       3.662099     -3.676808      5.251697
  H       2.938199     -2.812703      6.623201
  H       2.861246     -4.590263      6.545956
  H       1.991738     -5.288305      4.278114
  H       1.179762     -6.339943      2.376142
  H      -0.718570     -6.703223      0.777647
  H      -3.235509     -2.950180      0.696520
  H      -4.863929     -3.266286      1.357249
  H      -6.289310     -1.284311      1.701861
  H      -6.488472      1.127717      2.334030
  H      -1.958465     -0.881772      1.927599
  H      -1.137949     -3.290451      4.400123
  H      -7.953008     -8.037771     13.737928
  H      -7.069259     -6.482534     13.663972
  H      -8.822840     -6.511004     13.363780
  H      -7.633715     -5.293476     11.505456
  H      -7.138588     -8.123908      9.123402
  H      -6.726968     -7.692456      6.683580
  H      -7.436184     -3.155642      5.249151
  H      -5.724669     -3.164332      5.604974
  H      -8.698120     -0.949751      5.078102
  H      -8.399837      1.471005      4.527939
  H      -4.485044     -1.117611      5.912942
  H      -7.382123     -3.850752      9.753207
  N      -2.879069      4.446104      2.570379
  N      -2.588863      5.247387      1.858864
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.510002574935
  N      -3.206168      4.537319      5.290660
  Mo     -3.469513      3.059085      3.862307
  N      -4.098736      1.526966      5.244790
  C      -3.006373      0.865465      5.942310
  C      -1.970038      1.906371      6.287400
  N      -1.539996      2.637128      5.053497
  C      -0.938329      3.949504      5.427779
  C      -2.026655      4.829649      6.047286
  C      -0.558648      1.771420      4.309853
  C      -0.860082      1.817139      2.815729
  N      -2.283723      1.831256      2.693269
  H      -1.728515      5.891529      5.966036
  H      -2.154756      4.619279      7.127376
  H      -0.562022      4.407101      4.502344
  H      -0.092714      3.795678      6.119114
  H      -0.380171      0.971347      2.293034
  H      -0.462774      2.749498      2.371968
  H      -0.701341      0.741747      4.662496
  H       0.469703      2.078255      4.553994
  H      -3.345330      0.409481      6.891895
  H      -2.561803      0.042489      5.344398
  H      -2.420741      2.625336      6.981481
  H      -1.085103      1.459188      6.772103
  C     -12.140467      1.889450      6.027925
  C     -10.989787      2.642363      6.624842
  O     -10.900183      3.878394      6.514422
  N     -10.073936      1.815758      7.297636
  C      -8.859428      2.148562      7.920920
  C      -7.997025      1.080230      8.291287
  C      -6.756642      1.332960      8.860979
  C      -6.385465      2.653186      9.095295
  F      -5.145164      2.872771      9.602655
  C      -7.226164      3.741980      8.767028
  C      -6.814963      5.154108      9.013547
  O      -6.187430      5.459577      9.983969
  C      -7.120434      6.159727      7.897594
  C      -6.470107      5.644887      6.639867
  C      -7.220336      5.144409      5.564792
  C      -6.564125      4.453509      4.546384
  N      -5.240974      4.297198      4.532298
  C      -4.487638      4.851548      5.542250
  C      -5.079751      5.517777      6.622871
  C      -8.467530      3.471698      8.160533
  C       2.715503     -3.715309      5.991740
  C       1.401884     -3.590842      5.256155
  O       0.626910     -2.662065      5.423585
  N       1.171061     -4.615827      4.368573
  C       0.101539     -4.776310      3.475738
  C       0.245885     -5.717757      2.444165
  C      -0.763889     -5.911267      1.511745
  C      -1.911302     -5.140067      1.596543
  F      -2.888995     -5.336597      0.678489
  C      -2.099448     -4.210298      2.617731
  C      -3.315445     -3.347220      2.752188
  O      -3.768171     -3.107283      3.861169
  C      -3.900990     -2.706053      1.485613
  C      -4.097238     -1.229294      1.710756
  C      -5.368008     -0.641683      1.788698
  C      -5.475600      0.697370      2.152003
  N      -4.411726      1.462902      2.411859
  C      -3.163696      0.895210      2.307973
  C      -2.971910     -0.441662      1.940720
  C      -1.086117     -4.049674      3.571481
  C      -7.829763     -7.061488     13.244674
  C      -7.561288     -7.320438     11.770457
  O      -7.443977     -8.453023     11.299281
  N      -7.464572     -6.164943     11.018212
  C      -7.229008     -6.017695      9.637696
  C      -7.034296     -7.106963      8.761550
  C      -6.806788     -6.864120      7.406723
  C      -6.770987     -5.559443      6.920433
  F      -6.547245     -5.400285      5.585781
  C      -6.960088     -4.448023      7.759933
  C      -6.938798     -2.996962      7.347161
  O      -7.144993     -2.128416      8.193596
  C      -6.658546     -2.652281      5.892829
  C      -6.599891     -1.181885      5.593003
  C      -7.738685     -0.463432      5.204140
  C      -7.571414      0.882350      4.879512
  N      -6.406680      1.528727      4.892829
  C      -5.290962      0.854003      5.278527
  C      -5.387020     -0.516364      5.656412
  C      -7.188568     -4.716872      9.122127
  H     -11.794008      1.134226      5.295293
  H     -12.670893      1.358447      6.811921
  H     -12.825354      2.621386      5.516780
  H     -10.245784      0.812171      7.258852
  H      -8.266936      0.042985      8.089550
  H      -6.073522      0.500787      9.093584
  H      -6.704881      7.121019      8.208311
  H      -8.202051      6.271970      7.764854
  H      -8.305622      5.231380      5.550170
  H      -7.115540      3.990914      3.729191
  H      -4.468672      5.870831      7.454004
  H      -9.139011      4.292553      7.872841
  H       3.553925     -3.709687      5.281482
  H       2.819708     -2.872863      6.677152
  H       2.762304     -4.652924      6.562559
  H       1.912765     -5.299903      4.277829
  H       1.161834     -6.301755      2.366748
  H      -0.664656     -6.647676      0.717677
  H      -3.229772     -2.878461      0.634702
  H      -4.850512     -3.211089      1.258256
  H      -6.265866     -1.226557      1.599853
  H      -6.447099      1.174815      2.253462
  H      -1.969602     -0.866680      1.920818
  H      -1.226262     -3.328031      4.369745
  H      -7.900306     -8.024115     13.765102
  H      -7.019775     -6.466146     13.692311
  H      -8.770750     -6.503400     13.381374
  H      -7.580478     -5.289733     11.526808
  H      -7.063631     -8.123490      9.150307
  H      -6.653988     -7.692148      6.710387
  H      -7.424391     -3.151201      5.276198
  H      -5.707368     -3.135230      5.613103
  H      -8.714982     -0.940998      5.133528
  H      -8.438064      1.482425      4.576001
  H      -4.495442     -1.089597      5.903263
  H      -7.335687     -3.850478      9.775047
  N      -2.798731      4.441695      2.573972
  N      -2.432255      5.241819      1.842597
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.508528849190
  N      -3.209889      4.507663      5.354665
  Mo     -3.461580      3.060621      3.895083
  N      -4.101622      1.505361      5.239537
  C      -3.015298      0.831060      5.936069
  C      -1.983519      1.864033      6.309429
  N      -1.542843      2.616229      5.095840
  C      -0.943077      3.917367      5.500872
  C      -2.036079      4.783033      6.128490
  C      -0.556317      1.765823      4.345605
  C      -0.843130      1.838372      2.851142
  N      -2.267973      1.857609      2.713271
  H      -1.734466      5.845199      6.072614
  H      -2.174362      4.550216      7.202772
  H      -0.557100      4.391546      4.590202
  H      -0.104020      3.748547      6.195029
  H      -0.360866      1.004471      2.319389
  H      -0.438737      2.775408      2.430219
  H      -0.702409      0.734688      4.678636
  H       0.473086      2.070002      4.606584
  H      -3.364713      0.356856      6.870400
  H      -2.562473      0.018986      5.326111
  H      -2.440632      2.569287      7.009675
  H      -1.101619      1.411822      6.793112
  C     -12.123612      1.907413      5.968186
  C     -10.955719      2.608271      6.649865
  O     -10.796322      3.799715      6.662404
  N     -10.093680      1.773693      7.256235
  C      -8.883504      2.088649      7.904262
  C      -8.028418      1.037501      8.242979
  C      -6.789098      1.290365      8.840373
  C      -6.419027      2.599380      9.121532
  F      -5.179264      2.825078      9.647261
  C      -7.258372      3.672653      8.810293
  C      -6.862985      5.087987      9.075118
  O      -6.270668      5.429585     10.106672
  C      -7.164569      6.092964      7.955372
  C      -6.492613      5.594033      6.695561
  C      -7.233596      5.108556      5.602856
  C      -6.565990      4.438601      4.577373
  N      -5.238859      4.285557      4.573722
  C      -4.494989      4.820092      5.601472
  C      -5.098046      5.468773      6.689763
  C      -8.494278      3.397867      8.186277
  C       2.645219     -3.799537      5.985346
  C       1.336556     -3.634407      5.232495
  O       0.558519     -2.699907      5.423316
  N       1.120519     -4.633289      4.307959
  C       0.073824     -4.771050      3.392155
  C       0.255103     -5.681591      2.345252
  C      -0.720579     -5.860009      1.387169
  C      -1.873137     -5.102991      1.462948
  F      -2.818270     -5.286115      0.517908
  C      -2.098029     -4.203122      2.500358
  C      -3.322107     -3.350138      2.635604
  O      -3.793163     -3.150591      3.756646
  C      -3.891816     -2.664312      1.372072
  C      -4.087754     -1.186434      1.631921
  C      -5.356695     -0.594096      1.710513
  C      -5.463796      0.745463      2.110438
  N      -4.399117      1.501815      2.402462
  C      -3.151004      0.929907      2.295592
  C      -2.962816     -0.406285      1.895572
  C      -1.118434     -4.058072      3.478438
  C      -7.839534     -6.789337     13.334373
  C      -7.551349     -7.122953     11.887219
  O      -7.421979     -8.273125     11.480674
  N      -7.451508     -6.011601     11.080491
  C      -7.199459     -5.931374      9.703520
  C      -6.986538     -7.055070      8.886027
  C      -6.743667     -6.874352      7.530831
  C      -6.710771     -5.597923      6.986495
  F      -6.471800     -5.503602      5.655418
  C      -6.918457     -4.453278      7.767831
  C      -6.906761     -3.020025      7.306013
  O      -7.132160     -2.132712      8.123228
  C      -6.613010     -2.700568      5.851373
  C      -6.574065     -1.229807      5.543960
  C      -7.720873     -0.527251      5.138469
  C      -7.566284      0.822015      4.815398
  N      -6.408318      1.485333      4.849495
  C      -5.288382      0.824851      5.252034
  C      -5.368953     -0.546970      5.622189
  C      -7.161475     -4.661021      9.130778
  H     -11.748804      1.221578      5.177402
  H     -12.717195      1.308851      6.701666
  H     -12.776649      2.647092      5.508203
  H     -10.289406      0.792482      7.153707
  H      -8.298532      0.009763      8.001016
  H      -6.105645      0.471084      9.053042
  H      -6.765831      7.058458      8.286868
  H      -8.248859      6.195577      7.801903
  H      -8.321996      5.194381      5.578990
  H      -7.110082      3.990288      3.746947
  H      -4.493948      5.808239      7.533853
  H      -9.168512      4.208450      7.909483
  H       3.492107     -3.779107      5.287255
  H       2.745495     -2.977796      6.707059
  H       2.682381     -4.764100      6.526045
  H       1.867632     -5.317602      4.209634
  H       1.177289     -6.254342      2.277601
  H      -0.592238     -6.574512      0.578805
  H      -3.214986     -2.812021      0.531549
  H      -4.836763     -3.161782      1.117412
  H      -6.254582     -1.172589      1.496401
  H      -6.433320      1.226380      2.213419
  H      -1.960967     -0.837064      1.875572
  H      -1.288006     -3.358467      4.289946
  H      -7.912564     -7.718972     13.900913
  H      -7.038254     -6.166048     13.760301
  H      -8.782087     -6.234331     13.426798
  H      -7.578898     -5.116336     11.539704
  H      -7.013941     -8.049218      9.320045
  H      -6.576519     -7.729965      6.879073
  H      -7.365393     -3.219385      5.232617
  H      -5.652865     -3.174423      5.587348
  H      -8.693530     -1.018764      5.056256
  H      -8.437771      1.410430      4.496304
  H      -4.469895     -1.107213      5.881748
  H      -7.322942     -3.769254      9.738363
  N      -2.771534      4.466087      2.644263
  N      -2.382881      5.285052      1.915831
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.509540676874
  N      -3.220468      4.545284      5.289550
  Mo     -3.481506      3.054116      3.867083
  N      -4.066662      1.506911      5.250265
  C      -2.952267      0.865196      5.930131
  C      -1.929957      1.927021      6.267783
  N      -1.528654      2.664804      5.031706
  C      -0.944440      3.992091      5.397335
  C      -2.036995      4.859156      6.029542
  C      -0.547090      1.810030      4.278782
  C      -0.871070      1.843259      2.790461
  N      -2.293990      1.840174      2.684060
  H      -1.758697      5.926136      5.943578
  H      -2.145773      4.649041      7.109784
  H      -0.591244      4.455241      4.467133
  H      -0.085351      3.855063      6.078802
  H      -0.392286      0.999106      2.265329
  H      -0.490225      2.776068      2.340958
  H      -0.665077      0.778245      4.633939
  H       0.477096      2.134757      4.506624
  H      -3.262876      0.397346      6.877249
  H      -2.501837      0.055164      5.319255
  H      -2.383683      2.635860      6.968008
  H      -1.031795      1.494014      6.741285
  C     -12.088354      1.777884      6.066488
  C     -10.929654      2.562215      6.726143
  O     -10.844871      3.804730      6.684103
  N     -10.002583      1.747991      7.352576
  C      -8.791855      2.100849      7.964594
  C      -7.939612      1.059109      8.265918
  C      -6.711289      1.326608      8.808831
  C      -6.343901      2.643671      9.074847
  F      -5.115421      2.885495      9.536757
  C      -7.178298      3.707899      8.806832
  C      -6.794567      5.143889      9.063264
  O      -6.168093      5.512088     10.067546
  C      -7.141925      6.131661      7.931878
  C      -6.480793      5.614613      6.675332
  C      -7.235564      5.084632      5.613300
  C      -6.584417      4.397354      4.590713
  N      -5.259113      4.267890      4.558888
  C      -4.500890      4.842977      5.556107
  C      -5.087688      5.512172      6.642202
  C      -8.405352      3.418910      8.239093
  C       2.742667     -3.724936      5.990079
  C       1.432809     -3.568125      5.241516
  O       0.657305     -2.622983      5.435455
  N       1.206017     -4.582828      4.327949
  C       0.139884     -4.738932      3.426138
  C       0.298615     -5.663962      2.374397
  C      -0.711494     -5.854386      1.434807
  C      -1.874596     -5.096713      1.533501
  F      -2.858274     -5.289698      0.610395
  C      -2.074588     -4.185146      2.573954
  C      -3.306263     -3.346974      2.720607
  O      -3.769402     -3.122654      3.830573
  C      -3.893691     -2.707994      1.459514
  C      -4.092147     -1.233056      1.704040
  C      -5.369610     -0.657078      1.813691
  C      -5.486143      0.678146      2.194097
  N      -4.421570      1.449132      2.436459
  C      -3.166487      0.894668      2.306550
  C      -2.965319     -0.440081      1.923502
  C      -1.062005     -4.027034      3.533092
  C      -8.020741     -6.897346     13.250215
  C      -7.728431     -7.205989     11.797983
  O      -7.629297     -8.348420     11.363668
  N      -7.587075     -6.080120     11.021632
  C      -7.320543     -5.976927      9.650733
  C      -7.135098     -7.087149      8.809191
  C      -6.878132     -6.885914      7.461145
  C      -6.804078     -5.602051      6.947173
  F      -6.555846     -5.486380      5.620249
  C      -6.981715     -4.470247      7.753694
  C      -6.927586     -3.032720      7.322843
  O      -7.130627     -2.157177      8.155899
  C      -6.626275     -2.697886      5.873814
  C      -6.555912     -1.225065      5.585046
  C      -7.696938     -0.507031      5.197145
  C      -7.531923      0.839942      4.878757
  N      -6.368223      1.489328      4.901977
  C      -5.249399      0.819263      5.287572
  C      -5.341407     -0.556215      5.656070
  C      -7.239756     -4.698391      9.109069
  H     -11.714697      1.072875      5.292132
  H     -12.639426      1.178198      6.803185
  H     -12.777290      2.496674      5.617573
  H     -10.162806      0.733323      7.268137
  H      -8.207063      0.023975      8.034323
  H      -6.033730      0.512104      8.996261
  H      -6.756647      7.124215      8.239651
  H      -8.236129      6.206487      7.787551
  H      -8.321984      5.150006      5.612839
  H      -7.142760      3.915129      3.786246
  H      -4.472267      5.884286      7.462908
  H      -9.067087      4.218445      8.008267
  H       3.590537     -3.707243      5.293266
  H       2.845570     -2.896191      6.696993
  H       2.774735     -4.679759      6.538084
  H       1.954039     -5.266899      4.228132
  H       1.226483     -6.238583      2.288046
  H      -0.603471     -6.578480      0.624974
  H      -3.223515     -2.875944      0.603026
  H      -4.849737     -3.211672      1.234708
  H      -6.267093     -1.247366      1.638646
  H      -6.463904      1.146588      2.324542
  H      -1.957030     -0.858522      1.880540
  H      -1.213917     -3.323308      4.346551
  H      -8.126740     -7.837272     13.793057
  H      -7.206599     -6.309295     13.698586
  H      -8.945052     -6.316551     13.346975
  H      -7.691900     -5.192219     11.501805
  H      -7.195481     -8.087872      9.219550
  H      -6.732793     -7.731082      6.790834
  H      -7.393907     -3.185280      5.251171
  H      -5.680656     -3.188464      5.597998
  H      -8.673934     -0.989102      5.118925
  H      -8.397293      1.438921      4.569957
  H      -4.448240     -1.128998      5.899537
  H      -7.379775     -3.816489      9.735729
  N      -2.883865      4.444374      2.575401
  N      -2.568249      5.249703      1.851296
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.511081041049
  N      -3.216166      4.545373      5.286067
  Mo     -3.468118      3.049714      3.866830
  N      -4.081779      1.515937      5.257189
  C      -2.980251      0.869794      5.956381
  C      -1.953786      1.926055      6.297701
  N      -1.533335      2.652820      5.057460
  C      -0.943741      3.975755      5.422024
  C      -2.038467      4.852135      6.038983
  C      -0.545278      1.786603      4.319436
  C      -0.850861      1.813471      2.823242
  N      -2.275049      1.823279      2.702319
  H      -1.750225      5.915918      5.952440
  H      -2.161287      4.646256      7.120054
  H      -0.574976      4.430646      4.492220
  H      -0.093794      3.834974      6.113328
  H      -0.370511      0.959640      2.309927
  H      -0.455703      2.740563      2.366780
  H      -0.676245      0.757431      4.682991
  H       0.479910      2.104687      4.558687
  H      -3.311831      0.410873      6.906625
  H      -2.526080      0.051269      5.357187
  H      -2.413508      2.644794      6.987227
  H      -1.062776      1.493151      6.785510
  C     -12.108694      1.848612      6.044271
  C     -10.961179      2.612228      6.636491
  O     -10.879681      3.850827      6.551416
  N     -10.044197      1.802311      7.281311
  C      -8.829731      2.153331      7.904579
  C      -7.953086      1.101937      8.283005
  C      -6.712306      1.371389      8.873798
  C      -6.352873      2.692741      9.112241
  F      -5.108400      2.929519      9.641783
  C      -7.209668      3.766199      8.766987
  C      -6.818518      5.186214      9.007876
  O      -6.198040      5.518914      9.986715
  C      -7.139501      6.170144      7.878187
  C      -6.484441      5.644532      6.627253
  C      -7.232886      5.123166      5.559007
  C      -6.572597      4.425428      4.545992
  N      -5.247127      4.282042      4.530805
  C      -4.497467      4.853424      5.534452
  C      -5.093577      5.528929      6.609787
  C      -8.448330      3.476390      8.150502
  C       2.737331     -3.727080      5.994749
  C       1.420471     -3.590266      5.254136
  O       0.642160     -2.654021      5.438874
  N       1.187034     -4.611972      4.350324
  C       0.108183     -4.767880      3.452976
  C       0.249822     -5.699956      2.398157
  C      -0.775807     -5.884712      1.462846
  C      -1.935284     -5.114098      1.568399
  F      -2.932887     -5.298626      0.649318
  C      -2.119000     -4.196341      2.610471
  C      -3.344672     -3.349723      2.748471
  O      -3.814395     -3.113444      3.842810
  C      -3.914249     -2.713804      1.484695
  C      -4.095126     -1.236143      1.716729
  C      -5.366632     -0.648377      1.804742
  C      -5.473250      0.686288      2.174718
  N      -4.404945      1.449155      2.430623
  C      -3.154213      0.884498      2.318244
  C      -2.962200     -0.451689      1.945371
  C      -1.092011     -4.043772      3.567471
  C      -7.876010     -7.070305     13.250121
  C      -7.602155     -7.325399     11.774181
  O      -7.481922     -8.457189     11.300628
  N      -7.502551     -6.167327     11.024291
  C      -7.261503     -6.018120      9.644052
  C      -7.063524     -7.107544      8.768691
  C      -6.830165     -6.865339      7.413890
  C      -6.790880     -5.560698      6.927059
  F      -6.561556     -5.399852      5.592117
  C      -6.981819     -4.449258      7.765663
  C      -6.953058     -3.002213      7.347868
  O      -7.159270     -2.127195      8.186308
  C      -6.657810     -2.669708      5.895717
  C      -6.586748     -1.200538      5.595775
  C      -7.722617     -0.480469      5.198264
  C      -7.549359      0.861289      4.867378
  N      -6.383057      1.504652      4.889174
  C      -5.269424      0.833966      5.287898
  C      -5.370449     -0.538158      5.665500
  C      -7.217620     -4.716457      9.128016
  H     -11.781401      1.147715      5.301441
  H     -12.643429      1.282231      6.811271
  H     -12.773505      2.567800      5.588706
  H     -10.212583      0.800541      7.231135
  H      -8.212923      0.062759      8.080204
  H      -6.020435      0.549353      9.122774
  H      -6.738657      7.144148      8.179092
  H      -8.223187      6.264524      7.740493
  H      -8.318665      5.199863      5.546380
  H      -7.122069      3.946689      3.734569
  H      -4.485074      5.897052      7.436641
  H      -9.126106      4.282847      7.860113
  H       3.583374     -3.713753      5.287846
  H       2.841111     -2.891727      6.691246
  H       2.778737     -4.670410      6.552185
  H       1.933959     -5.296012      4.249714
  H       1.174353     -6.282839      2.305035
  H      -0.681286     -6.612175      0.652138
  H      -3.237603     -2.897052      0.633459
  H      -4.875794     -3.207876      1.255707
  H      -6.267821     -1.231557      1.619221
  H      -6.445929      1.162600      2.285437
  H      -1.958517     -0.877813      1.918875
  H      -1.229293     -3.333894      4.381420
  H      -7.947017     -8.035498     13.768984
  H      -7.068009     -6.476575     13.701493
  H      -8.818821     -6.511485     13.385718
  H      -7.620560     -5.292169     11.534449
  H      -7.094960     -8.124203      9.158384
  H      -6.675005     -7.693500      6.718243
  H      -7.423235     -3.164070      5.275876
  H      -5.710938     -3.161340      5.621587
  H      -8.701050     -0.956370      5.122566
  H      -8.410877      1.460902      4.549960
  H      -4.481893     -1.113469      5.918831
  H      -7.366134     -3.849931      9.780088
  N      -2.826624      4.428424      2.578070
  N      -2.490863      5.222983      1.862505
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.511199078202
  N      -3.203069      4.521910      5.325124
  Mo     -3.453473      3.054933      3.882911
  N      -4.096321      1.515020      5.243812
  C      -3.013058      0.845946      5.948476
  C      -1.984783      1.884302      6.316042
  N      -1.538411      2.622803      5.093346
  C      -0.937365      3.928055      5.484542
  C      -2.031300      4.802859      6.099815
  C      -0.551281      1.759352      4.355213
  C      -0.835646      1.807458      2.857935
  N      -2.259262      1.834783      2.717290
  H      -1.727927      5.864004      6.034492
  H      -2.173753      4.580628      7.176291
  H      -0.549157      4.391833      4.567851
  H      -0.099779      3.766106      6.182043
  H      -0.358832      0.957879      2.342687
  H      -0.422042      2.734312      2.418281
  H      -0.698786      0.730936      4.704799
  H       0.477031      2.065566      4.611326
  H      -3.365345      0.377076      6.887957
  H      -2.557869      0.030038      5.346983
  H      -2.448131      2.598723      7.005610
  H      -1.105655      1.437965      6.811250
  C     -12.077169      1.850262      5.935045
  C     -10.937820      2.599692      6.612742
  O     -10.842849      3.817969      6.536968
  N     -10.039110      1.789216      7.286938
  C      -8.837147      2.136442      7.934056
  C      -7.952355      1.090587      8.317436
  C      -6.721386      1.371919      8.907266
  C      -6.379186      2.694715      9.145276
  F      -5.149012      2.945608      9.659616
  C      -7.242772      3.763598      8.794198
  C      -6.859750      5.186699      9.017733
  O      -6.278265      5.542164     10.049249
  C      -7.162148      6.168695      7.873613
  C      -6.486561      5.641871      6.630191
  C      -7.225166      5.137408      5.547435
  C      -6.555441      4.448209      4.536120
  N      -5.230430      4.295416      4.538850
  C      -4.488404      4.844580      5.560133
  C      -5.093483      5.513028      6.633474
  C      -8.473977      3.462489      8.173668
  C       2.463009     -3.797207      6.109594
  C       1.192401     -3.658587      5.312677
  O       0.398661     -2.750997      5.470321
  N       1.020526     -4.650845      4.381797
  C      -0.000156     -4.783905      3.435192
  C       0.206104     -5.676232      2.375840
  C      -0.751870     -5.841182      1.392621
  C      -1.908759     -5.089598      1.456077
  F      -2.834520     -5.261480      0.488736
  C      -2.158258     -4.207546      2.503315
  C      -3.389653     -3.365447      2.621172
  O      -3.891834     -3.181056      3.723037
  C      -3.928822     -2.664718      1.357285
  C      -4.104085     -1.187848      1.627742
  C      -5.369230     -0.584157      1.708480
  C      -5.464544      0.751343      2.113691
  N      -4.390782      1.495670      2.408351
  C      -3.146746      0.913804      2.300767
  C      -2.969585     -0.420811      1.898040
  C      -1.197062     -4.076895      3.506717
  C      -7.756320     -7.002943     13.300244
  C      -7.471193     -7.275363     11.833116
  O      -7.328403     -8.412345     11.378780
  N      -7.389925     -6.127649     11.065748
  C      -7.146889     -5.993312      9.685301
  C      -6.924886     -7.090392      8.825866
  C      -6.692086     -6.860299      7.469948
  C      -6.677642     -5.560455      6.966360
  F      -6.448030     -5.412961      5.632066
  C      -6.893585     -4.441796      7.788421
  C      -6.896292     -2.996584      7.353064
  O      -7.122930     -2.116399      8.182415
  C      -6.612160     -2.671090      5.897508
  C      -6.574802     -1.204291      5.580435
  C      -7.720355     -0.498310      5.179450
  C      -7.562325      0.845924      4.840368
  N      -6.402948      1.503460      4.859431
  C      -5.285190      0.839312      5.262227
  C      -5.368567     -0.528866      5.643355
  C      -7.127229     -4.697443      9.152205
  H     -11.671428      1.116599      5.180741
  H     -12.659541      1.299773      6.698975
  H     -12.763402      2.569537      5.403638
  H     -10.207388      0.800457      7.221147
  H      -8.199849      0.053861      8.107833
  H      -6.023301      0.561564      9.145477
  H      -6.769089      7.143343      8.180924
  H      -8.245590      6.262620      7.714957
  H      -8.312325      5.224747      5.519891
  H      -7.095211      3.984758      3.710711
  H      -4.492667      5.866145      7.473661
  H      -9.162090      4.267492      7.868303
  H       3.332038     -3.758606      5.445131
  H       2.521217     -2.978092      6.827216
  H       2.494377     -4.757506      6.648370
  H       1.773278     -5.322125      4.301160
  H       1.129759     -6.244508      2.317265
  H      -0.605437     -6.541006      0.575886
  H      -3.243798     -2.818214      0.521746
  H      -4.880678     -3.142168      1.088571
  H      -6.273275     -1.153656      1.490898
  H      -6.431800      1.241454      2.220523
  H      -1.971429     -0.860399      1.875678
  H      -1.385070     -3.392890      4.327077
  H      -7.814203     -7.959867     13.832498
  H      -6.960740     -6.386464     13.746062
  H      -8.708632     -6.461525     13.422007
  H      -7.526418     -5.248338     11.561056
  H      -6.937458     -8.102645      9.227976
  H      -6.518494     -7.694120      6.786369
  H      -7.367779     -3.192012      5.283903
  H      -5.652456     -3.143492      5.628021
  H      -8.693208     -0.984460      5.108464
  H      -8.432466      1.434938      4.519098
  H      -4.470916     -1.091495      5.901264
  H      -7.295341     -3.825499      9.791640
  N      -2.758354      4.442855      2.614686
  N      -2.363285      5.243680      1.884978
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.511238500354
  N      -3.213569      4.530271      5.326921
  Mo     -3.465478      3.060346      3.884937
  N      -4.074840      1.502212      5.244999
  C      -2.970836      0.848929      5.930702
  C      -1.951730      1.901889      6.292104
  N      -1.530459      2.648996      5.070382
  C      -0.942065      3.963813      5.457621
  C      -2.037190      4.825309      6.087651
  C      -0.545199      1.798583      4.322595
  C      -0.846787      1.841693      2.831630
  N      -2.269935      1.855737      2.703099
  H      -1.748779      5.890999      6.021514
  H      -2.162531      4.599807      7.163633
  H      -0.573376      4.435237      4.538900
  H      -0.093003      3.812793      6.145534
  H      -0.370911      0.995930      2.312332
  H      -0.446073      2.769972      2.391848
  H      -0.673293      0.769851      4.668865
  H       0.479842      2.118922      4.566802
  H      -3.296636      0.370017      6.866835
  H      -2.512852      0.045085      5.316013
  H      -2.414891      2.604592      6.989865
  H      -1.061062      1.465054      6.774171
  C     -12.045485      1.675787      6.076617
  C     -10.906097      2.474166      6.698651
  O     -10.806399      3.700340      6.670850
  N      -9.995192      1.683831      7.315319
  C      -8.789974      2.065972      7.940040
  C      -7.916779      1.045216      8.268294
  C      -6.686524      1.347265      8.847591
  C      -6.342225      2.676004      9.114406
  F      -5.109453      2.948481      9.620378
  C      -7.197547      3.719987      8.812727
  C      -6.820938      5.151562      9.062079
  O      -6.218005      5.505284     10.055352
  C      -7.147843      6.135589      7.932628
  C      -6.484201      5.618940      6.676833
  C      -7.230552      5.105139      5.601883
  C      -6.569571      4.422060      4.582810
  N      -5.244112      4.282607      4.566940
  C      -4.494999      4.839606      5.578331
  C      -5.091923      5.504070      6.659713
  C      -8.426557      3.397989      8.210809
  C       2.555756     -3.803119      6.068422
  C       1.267444     -3.621498      5.280857
  O       0.481791     -2.689646      5.474963
  N       1.077995     -4.604654      4.328793
  C       0.053320     -4.733594      3.384051
  C       0.269916     -5.616447      2.318808
  C      -0.685411     -5.786335      1.335844
  C      -1.852978     -5.049034      1.405368
  F      -2.780374     -5.227522      0.438449
  C      -2.112421     -4.176523      2.459232
  C      -3.356799     -3.350734      2.589229
  O      -3.858888     -3.183995      3.703066
  C      -3.911336     -2.649254      1.330979
  C      -4.095777     -1.175681      1.615107
  C      -5.365868     -0.584954      1.720672
  C      -5.471034      0.746892      2.137026
  N      -4.401141      1.496903      2.419775
  C      -3.151724      0.928399      2.290519
  C      -2.966117     -0.402516      1.873997
  C      -1.153175     -4.040584      3.461301
  C      -8.003846     -6.766058     13.303812
  C      -7.688293     -7.115100     11.870233
  O      -7.573513     -8.267304     11.472448
  N      -7.545748     -6.012999     11.064951
  C      -7.262708     -5.944497      9.697744
  C      -7.055332     -7.072091      8.887843
  C      -6.785183     -6.901909      7.540719
  C      -6.720459     -5.631972      6.996036
  F      -6.460327     -5.549925      5.672434
  C      -6.920060     -4.483100      7.771194
  C      -6.884531     -3.052654      7.314644
  O      -7.107106     -2.169780      8.135165
  C      -6.581617     -2.726366      5.863053
  C      -6.536994     -1.252463      5.562283
  C      -7.688193     -0.550706      5.169123
  C      -7.538265      0.798626      4.845798
  N      -6.381306      1.465666      4.873520
  C      -5.255858      0.810354      5.268265
  C      -5.331108     -0.565827      5.633487
  C      -7.189487     -4.681301      9.126226
  H     -11.668557      0.972977      5.310389
  H     -12.577056      1.063177      6.811433
  H     -12.737829      2.379141      5.634975
  H     -10.149760      0.669889      7.235024
  H      -8.166812     -0.000603      8.036954
  H      -5.988078      0.550607      9.063770
  H      -6.756365      7.114784      8.240914
  H      -8.235005      6.221178      7.787324
  H      -8.317558      5.179336      5.588399
  H      -7.118836      3.953203      3.768019
  H      -4.484054      5.863517      7.491134
  H      -9.111691      4.182695      7.949456
  H       3.424581     -3.767592      5.396955
  H       2.635507     -2.995625      6.809968
  H       2.574786     -4.778799      6.587347
  H       1.833205     -5.281681      4.233570
  H       1.203063     -6.175158      2.257362
  H      -0.531115     -6.480693      0.513490
  H      -3.231583     -2.795095      0.485559
  H      -4.867221     -3.128854      1.071840
  H      -6.266557     -1.159835      1.513761
  H      -6.441177      1.226345      2.263216
  H      -1.963662     -0.832636      1.834030
  H      -1.350714     -3.365952      4.287309
  H      -8.111549     -7.687306     13.870907
  H      -7.200897     -6.157615     13.747111
  H      -8.932559     -6.192832     13.367526
  H      -7.665517     -5.114900     11.517114
  H      -7.109560     -8.061470      9.321243
  H      -6.623006     -7.760943      6.894668
  H      -7.339791     -3.233050      5.242254
  H      -5.626318     -3.204056      5.593918
  H      -8.660865     -1.045643      5.093236
  H      -8.411888      1.384554      4.530820
  H      -4.429018     -1.125078      5.881760
  H      -7.347308     -3.786698      9.728229
  N      -2.821575      4.462089      2.616260
  N      -2.450936      5.274296      1.881762
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.511673824363
  N      -3.228922      4.542416      5.300482
  Mo     -3.463488      3.038268      3.880900
  N      -4.062665      1.499057      5.269926
  C      -2.954107      0.862327      5.968276
  C      -1.938854      1.930797      6.310468
  N      -1.528108      2.661038      5.068895
  C      -0.952062      3.993129      5.432926
  C      -2.054267      4.859547      6.052706
  C      -0.533350      1.801867      4.329092
  C      -0.841818      1.818997      2.832126
  N      -2.264754      1.823756      2.714479
  H      -1.776505      5.926181      5.968519
  H      -2.172726      4.650532      7.132607
  H      -0.590802      4.451420      4.502144
  H      -0.098243      3.861602      6.123103
  H      -0.361229      0.961521      2.323893
  H      -0.449620      2.742917      2.368015
  H      -0.651143      0.772222      4.697464
  H       0.488022      2.130787      4.565496
  H      -3.277899      0.396197      6.914986
  H      -2.493048      0.052475      5.364220
  H      -2.407442      2.645292      6.997840
  H      -1.042016      1.511029      6.798920
  C     -12.024848      1.797727      6.013122
  C     -10.887176      2.560462      6.663154
  O     -10.808763      3.784111      6.605779
  N      -9.968941      1.763524      7.313147
  C      -8.771890      2.123487      7.937198
  C      -7.905715      1.093539      8.300906
  C      -6.690521      1.368464      8.879549
  C      -6.347149      2.683413      9.119510
  F      -5.126656      2.925197      9.633940
  C      -7.195440      3.737851      8.785717
  C      -6.839600      5.174030      9.022895
  O      -6.226523      5.555101     10.020084
  C      -7.188534      6.138159      7.876596
  C      -6.515288      5.612913      6.630971
  C      -7.255228      5.074433      5.561445
  C      -6.583948      4.382458      4.550689
  N      -5.255218      4.256967      4.539787
  C      -4.513782      4.841445      5.544248
  C      -5.119667      5.517442      6.617620
  C      -8.408453      3.438520      8.180212
  C       2.687615     -3.757416      6.025519
  C       1.377764     -3.600504      5.269250
  O       0.595917     -2.656395      5.473472
  N       1.158049     -4.606374      4.336852
  C       0.094024     -4.751672      3.420386
  C       0.261268     -5.658075      2.345586
  C      -0.750689     -5.833693      1.392033
  C      -1.922342     -5.078254      1.500148
  F      -2.910613     -5.254504      0.564686
  C      -2.129147     -4.185590      2.560508
  C      -3.368242     -3.357819      2.701073
  O      -3.859978     -3.153118      3.794062
  C      -3.925111     -2.702368      1.445811
  C      -4.094419     -1.225768      1.701790
  C      -5.366018     -0.635528      1.805614
  C      -5.468867      0.695218      2.192724
  N      -4.394600      1.450870      2.450376
  C      -3.143896      0.886268      2.323869
  C      -2.954694     -0.447434      1.935890
  C      -1.116728     -4.043895      3.534558
  C      -7.866694     -6.959043     13.281578
  C      -7.612950     -7.244529     11.808681
  O      -7.503793     -8.382640     11.359532
  N      -7.515642     -6.105356     11.034277
  C      -7.288496     -5.985600      9.650650
  C      -7.105092     -7.090122      8.798346
  C      -6.881747     -6.876320      7.439719
  C      -6.837008     -5.585447      6.926725
  F      -6.616042     -5.456749      5.589796
  C      -7.013321     -4.458633      7.743507
  C      -6.972964     -3.018316      7.310711
  O      -7.168474     -2.138705      8.144681
  C      -6.670402     -2.685920      5.860644
  C      -6.579272     -1.214921      5.583667
  C      -7.708399     -0.482738      5.195340
  C      -7.524541      0.858086      4.870922
  N      -6.354066      1.490742      4.896100
  C      -5.246192      0.811808      5.294033
  C      -5.356422     -0.563017      5.658779
  C      -7.240943     -4.698475      9.109185
  H     -11.659276      1.112149      5.257044
  H     -12.587242      1.218645      6.766642
  H     -12.688056      2.510869      5.539656
  H     -10.119146      0.758695      7.252083
  H      -8.152648      0.060707      8.094599
  H      -6.000763      0.558390      9.122022
  H      -6.814072      7.134875      8.172383
  H      -8.279842      6.201735      7.731249
  H      -8.342631      5.135819      5.546571
  H      -7.124495      3.892804      3.736599
  H      -4.517381      5.897324      7.445332
  H      -9.081793      4.231471      7.892286
  H       3.546588     -3.729955      5.335657
  H       2.781939     -2.936291      6.740239
  H       2.716308     -4.712060      6.562637
  H       1.911372     -5.285404      4.231398
  H       1.195651     -6.228866      2.252586
  H      -0.638089     -6.542604      0.565470
  H      -3.245204     -2.881758      0.592640
  H      -4.894213     -3.183879      1.208128
  H      -6.271258     -1.214078      1.618378
  H      -6.442589      1.171986      2.318875
  H      -1.950681     -0.876127      1.899152
  H      -1.272866     -3.357240      4.363237
  H      -7.934361     -7.911983     13.821129
  H      -7.049483     -6.361711     13.709676
  H      -8.805322     -6.392358     13.418098
  H      -7.622827     -5.221465     11.526192
  H      -7.138880     -8.096655      9.209695
  H      -6.737115     -7.717173      6.761171
  H      -7.440879     -3.162535      5.235777
  H      -5.734709     -3.190076      5.578062
  H      -8.690708     -0.950905      5.117032
  H      -8.379264      1.464734      4.553419
  H      -4.473436     -1.147269      5.904825
  H      -7.376586     -3.820654      9.744928
  N      -2.832430      4.419697      2.601622
  N      -2.508115      5.218775      1.894023
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.513964427182
  N      -3.210744      4.539750      5.283732
  Mo     -3.460794      3.042552      3.869447
  N      -4.081883      1.514808      5.258514
  C      -2.987140      0.866601      5.963965
  C      -1.967468      1.922910      6.311699
  N      -1.534496      2.644511      5.072622
  C      -0.941555      3.964084      5.436624
  C      -2.037080      4.842085      6.045408
  C      -0.545579      1.774447      4.343822
  C      -0.841058      1.788832      2.848242
  N      -2.262876      1.812628      2.716714
  H      -1.742964      5.905002      5.961532
  H      -2.170408      4.635969      7.125741
  H      -0.565636      4.415836      4.508106
  H      -0.096425      3.821454      6.130782
  H      -0.368397      0.924743      2.350377
  H      -0.429222      2.704675      2.384086
  H      -0.679768      0.748535      4.713977
  H       0.478700      2.094953      4.584864
  H      -3.326093      0.404595      6.910791
  H      -2.526723      0.049804      5.369384
  H      -2.436685      2.644047      6.991447
  H      -1.081778      1.493556      6.811859
  C     -12.017883      1.700797      6.019474
  C     -10.896497      2.514112      6.644265
  O     -10.847126      3.755800      6.539028
  N      -9.965347      1.742473      7.322416
  C      -8.766072      2.143782      7.953771
  C      -7.859191      1.121272      8.355485
  C      -6.631440      1.447293      8.943466
  C      -6.314056      2.791219      9.157338
  F      -5.084616      3.083575      9.672487
  C      -7.198183      3.836529      8.785498
  C      -6.830949      5.274543      8.979779
  O      -6.245737      5.652231      9.986840
  C      -7.147130      6.228974      7.816031
  C      -6.482596      5.677326      6.581491
  C      -7.224831      5.146470      5.516612
  C      -6.560768      4.436528      4.516903
  N      -5.238443      4.289293      4.513101
  C      -4.492779      4.863353      5.517196
  C      -5.093229      5.553399      6.577944
  C      -8.425180      3.492805      8.171895
  C       2.464126     -3.774157      6.131335
  C       1.183449     -3.642021      5.340445
  O       0.373622     -2.742128      5.518337
  N       1.022156     -4.625616      4.392415
  C      -0.001193     -4.757293      3.439613
  C       0.214718     -5.630570      2.356217
  C      -0.751128     -5.788799      1.367452
  C      -1.923561     -5.048433      1.449254
  F      -2.859195     -5.210575      0.477776
  C      -2.180873     -4.186855      2.517882
  C      -3.425234     -3.366341      2.636395
  O      -3.954961     -3.207134      3.723686
  C      -3.944296     -2.660929      1.375361
  C      -4.106559     -1.192506      1.648610
  C      -5.362810     -0.591345      1.728582
  C      -5.456432      0.733027      2.131192
  N      -4.388376      1.471977      2.425041
  C      -3.149073      0.893050      2.311787
  C      -2.974014     -0.432988      1.913608
  C      -1.214024     -4.064270      3.527463
  C      -7.886686     -7.095861     13.259690
  C      -7.574150     -7.347078     11.793278
  O      -7.432658     -8.478429     11.320743
  N      -7.469338     -6.187182     11.048074
  C      -7.202200     -6.033988      9.674149
  C      -6.974687     -7.120728      8.799977
  C      -6.721093     -6.872786      7.450704
  C      -6.691949     -5.565511      6.968073
  F      -6.445255     -5.398024      5.638361
  C      -6.911483     -4.457380      7.805214
  C      -6.901792     -3.008417      7.386258
  O      -7.133295     -2.135681      8.221141
  C      -6.610630     -2.677487      5.933750
  C      -6.564466     -1.211817      5.610596
  C      -7.709165     -0.503625      5.212115
  C      -7.548962      0.837919      4.867139
  N      -6.388338      1.493603      4.880394
  C      -5.269575      0.831555      5.282984
  C      -5.354854     -0.538415      5.667184
  C      -7.165506     -4.730210      9.162345
  H     -11.625705      0.973587      5.285835
  H     -12.568583      1.139914      6.787957
  H     -12.713607      2.391820      5.509867
  H     -10.106510      0.736794      7.279065
  H      -8.087694      0.065085      8.163785
  H      -5.913929      0.657807      9.202001
  H      -6.754064      7.210680      8.093922
  H      -8.229431      6.315703      7.666668
  H      -8.309779      5.228033      5.495094
  H      -7.104184      3.953707      3.706516
  H      -4.489809      5.927784      7.404834
  H      -9.125316      4.275682      7.856871
  H       3.332494     -3.715195      5.458893
  H       2.513708     -2.964717      6.860261
  H       2.512595     -4.739759      6.659820
  H       1.787465     -5.285250      4.299329
  H       1.149959     -6.188577      2.282602
  H      -0.599246     -6.472986      0.533345
  H      -3.256021     -2.816057      0.542195
  H      -4.897162     -3.125244      1.102550
  H      -6.261967     -1.156395      1.509648
  H      -6.415647      1.219532      2.232127
  H      -1.980199     -0.869572      1.886905
  H      -1.407268     -3.397816      4.362885
  H      -7.964540     -8.061874     13.773440
  H      -7.095780     -6.494328     13.732885
  H      -8.835028     -6.547231     13.371762
  H      -7.608572     -5.313583     11.556478
  H      -7.000358     -8.139055      9.185555
  H      -6.543829     -7.698224      6.755483
  H      -7.368930     -3.193378      5.318990
  H      -5.652456     -3.153937      5.664089
  H      -8.683630     -0.986902      5.148347
  H      -8.418403      1.427434      4.547072
  H      -4.457958     -1.102268      5.924751
  H      -7.338123     -3.865859      9.813149
  N      -2.786443      4.411707      2.577287
  N      -2.404235      5.196540      1.854005
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.511357921778
  N      -3.207621      4.524340      5.379729
  Mo     -3.431592      3.064491      3.918582
  N      -4.074135      1.500345      5.254676
  C      -2.981111      0.838261      5.954153
  C      -1.966992      1.883124      6.346416
  N      -1.522530      2.636574      5.136517
  C      -0.935315      3.943308      5.545522
  C      -2.041302      4.802785      6.167678
  C      -0.521004      1.785524      4.399420
  C      -0.795912      1.828243      2.895681
  N      -2.222486      1.861145      2.741120
  H      -1.744527      5.866284      6.121212
  H      -2.187636      4.563762      7.240650
  H      -0.548772      4.420705      4.637239
  H      -0.097429      3.782306      6.245423
  H      -0.317188      0.972628      2.389645
  H      -0.375234      2.749233      2.452779
  H      -0.658906      0.757750      4.743960
  H       0.505593      2.101161      4.664450
  H      -3.326460      0.350038      6.881296
  H      -2.510103      0.041030      5.338046
  H      -2.446323      2.581415      7.040093
  H      -1.084849      1.442817      6.842330
  C     -12.002753      1.670389      5.946844
  C     -10.892652      2.475496      6.574682
  O     -10.833779      3.701668      6.497606
  N      -9.968930      1.698406      7.249912
  C      -8.780513      2.085572      7.898172
  C      -7.889227      1.070492      8.276719
  C      -6.675423      1.379445      8.885378
  C      -6.356353      2.704255      9.140418
  F      -5.137734      2.978825      9.684859
  C      -7.227802      3.743682      8.790730
  C      -6.880727      5.170518      9.041763
  O      -6.301203      5.529320     10.050998
  C      -7.206562      6.141039      7.905891
  C      -6.518799      5.622540      6.660882
  C      -7.245663      5.115346      5.565165
  C      -6.558094      4.436576      4.555396
  N      -5.226405      4.293593      4.569039
  C      -4.496718      4.841844      5.602018
  C      -5.119891      5.504386      6.675216
  C      -8.442219      3.414109      8.152175
  C       2.335499     -3.848468      6.144555
  C       1.083158     -3.679790      5.310428
  O       0.289295     -2.763295      5.469153
  N       0.929666     -4.657790      4.352036
  C      -0.066745     -4.775228      3.372461
  C       0.174063     -5.644400      2.299808
  C      -0.759980     -5.798124      1.289011
  C      -1.928130     -5.058294      1.337876
  F      -2.833203     -5.225619      0.345653
  C      -2.210668     -4.196315      2.395986
  C      -3.457467     -3.368752      2.503400
  O      -3.989343     -3.211773      3.600436
  C      -3.979187     -2.638853      1.243695
  C      -4.122992     -1.146601      1.552926
  C      -5.398005     -0.517457      1.660500
  C      -5.475483      0.825543      2.108812
  N      -4.374823      1.550054      2.421189
  C      -3.122665      0.951329      2.290698
  C      -2.960579     -0.395055      1.843825
  C      -1.273610     -4.078898      3.426417
  C      -7.826460     -6.791380     13.346520
  C      -7.509427     -7.124993     11.906643
  O      -7.355515     -8.274450     11.505576
  N      -7.412655     -6.012800     11.098990
  C      -7.141820     -5.931331      9.726503
  C      -6.899142     -7.054705      8.916513
  C      -6.641194     -6.875689      7.564489
  C      -6.622391     -5.600284      7.015073
  F      -6.369334     -5.506158      5.687333
  C      -6.857957     -4.455554      7.788610
  C      -6.861680     -3.028026      7.315715
  O      -7.108545     -2.133072      8.119044
  C      -6.552930     -2.721377      5.862418
  C      -6.521153     -1.251471      5.550501
  C      -7.673745     -0.556742      5.141039
  C      -7.526392      0.791197      4.809467
  N      -6.372818      1.462211      4.846784
  C      -5.249843      0.810844      5.258170
  C      -5.321554     -0.562528      5.626794
  C      -7.115929     -4.661351      9.149280
  H     -11.604431      0.954153      5.206280
  H     -12.531541      1.087690      6.701331
  H     -12.706401      2.362736      5.452497
  H     -10.104938      0.695389      7.192960
  H      -8.114062      0.029940      8.057909
  H      -5.973435      0.584594      9.133239
  H      -6.828464      7.125015      8.212713
  H      -8.294516      6.215587      7.754251
  H      -8.336807      5.192607      5.528530
  H      -7.089121      3.972196      3.721824
  H      -4.528196      5.857981      7.525220
  H      -9.134014      4.192335      7.858201
  H       3.228547     -3.810591      5.509995
  H       2.383993     -3.040526      6.884210
  H       2.335772     -4.819475      6.662753
  H       1.686407     -5.331298      4.277802
  H       1.106548     -6.204824      2.255319
  H      -0.588340     -6.482511      0.461892
  H      -3.291669     -2.805287      0.401146
  H      -4.961356     -3.085977      0.964935
  H      -6.322996     -1.074250      1.433603
  H      -6.449681      1.337267      2.249009
  H      -1.956995     -0.855915      1.807953
  H      -1.489026     -3.416136      4.259113
  H      -7.897052     -7.719890     13.915092
  H      -7.040707     -6.155898     13.782553
  H      -8.777494     -6.250476     13.420410
  H      -7.561463     -5.117958     11.553212
  H      -6.916178     -8.047906      9.353974
  H      -6.451596     -7.731162      6.919087
  H      -7.299580     -3.245025      5.240385
  H      -5.591336     -3.192312      5.604755
  H      -8.643613     -1.055687      5.059062
  H      -8.398948      1.371157      4.476877
  H      -4.418572     -1.118320      5.887795
  H      -7.299705     -3.770111      9.750578
  N      -2.723322      4.475458      2.672648
  N      -2.316803      5.286407      1.951725
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.513091951659
  N      -3.229349      4.541439      5.298404
  Mo     -3.467474      3.042445      3.878680
  N      -4.059718      1.498892      5.261610
  C      -2.953543      0.860765      5.955425
  C      -1.943140      1.932138      6.297295
  N      -1.532184      2.667528      5.060792
  C      -0.956678      3.998060      5.427542
  C      -2.056068      4.858510      6.049534
  C      -0.544093      1.815385      4.318296
  C      -0.852606      1.830844      2.828931
  N      -2.271607      1.837652      2.709853
  H      -1.779527      5.926281      5.969375
  H      -2.173448      4.645215      7.126872
  H      -0.597230      4.460174      4.499190
  H      -0.103090      3.865662      6.114284
  H      -0.380205      0.975126      2.322537
  H      -0.454984      2.751374      2.370104
  H      -0.655953      0.789982      4.683581
  H       0.474344      2.151933      4.551318
  H      -3.276369      0.387052      6.897599
  H      -2.492617      0.054886      5.347516
  H      -2.412817      2.644159      6.981788
  H      -1.047331      1.516558      6.786673
  C     -11.925709      1.655669      6.036301
  C     -10.803839      2.442835      6.710990
  O     -10.718018      3.649613      6.687794
  N      -9.894787      1.671885      7.346172
  C      -8.708139      2.065919      7.974639
  C      -7.823978      1.063067      8.338800
  C      -6.615400      1.379866      8.925608
  C      -6.302331      2.708983      9.160541
  F      -5.091155      2.994589      9.671395
  C      -7.168756      3.737321      8.817318
  C      -6.830157      5.184545      9.028888
  O      -6.233333      5.578572     10.018298
  C      -7.178117      6.139348      7.873495
  C      -6.504572      5.615632      6.627938
  C      -7.244376      5.075429      5.563087
  C      -6.577116      4.385970      4.553698
  N      -5.252553      4.262542      4.541545
  C      -4.511009      4.845937      5.542493
  C      -5.112541      5.523618      6.611279
  C      -8.374550      3.396254      8.211208
  C       2.476124     -3.803124      6.140263
  C       1.207565     -3.617078      5.329083
  O       0.428213     -2.680327      5.512508
  N       1.024723     -4.598002      4.371017
  C       0.011373     -4.718566      3.410388
  C       0.239391     -5.589165      2.336070
  C      -0.708295     -5.749426      1.339158
  C      -1.878637     -5.014430      1.405126
  F      -2.802480     -5.184948      0.427012
  C      -2.148117     -4.154025      2.466070
  C      -3.398630     -3.339093      2.585358
  O      -3.927595     -3.191549      3.679645
  C      -3.932959     -2.636678      1.336920
  C      -4.101149     -1.172436      1.629669
  C      -5.364705     -0.581617      1.745929
  C      -5.464307      0.738114      2.163602
  N      -4.391504      1.477324      2.440886
  C      -3.149173      0.911964      2.300906
  C      -2.969066     -0.408880      1.883700
  C      -1.197501     -4.028216      3.481967
  C      -7.948093     -6.850346     13.298676
  C      -7.662480     -7.176429     11.846412
  O      -7.553350     -8.324204     11.429936
  N      -7.536262     -6.061596     11.050367
  C      -7.277789     -5.975581      9.674045
  C      -7.084220     -7.095013      8.847793
  C      -6.834021     -6.909350      7.494011
  C      -6.773675     -5.632352      6.959800
  F      -6.531416     -5.535201      5.629090
  C      -6.959331     -4.491117      7.751619
  C      -6.917419     -3.055209      7.306316
  O      -7.130066     -2.175208      8.136238
  C      -6.609929     -2.719661      5.857081
  C      -6.542755     -1.245066      5.577782
  C      -7.683811     -0.529170      5.192889
  C      -7.519060      0.814938      4.864318
  N      -6.356641      1.465974      4.886786
  C      -5.239745      0.802019      5.285819
  C      -5.328053     -0.573636      5.648172
  C      -7.211788     -4.704219      9.112412
  H     -11.516542      0.976785      5.267710
  H     -12.491161      1.042897      6.767522
  H     -12.607082      2.349463      5.566118
  H     -10.031352      0.667248      7.273570
  H      -8.050003      0.020845      8.129768
  H      -5.904703      0.597582      9.174336
  H      -6.810255      7.139192      8.164381
  H      -8.269894      6.195089      7.723588
  H      -8.329803      5.133273      5.550897
  H      -7.116399      3.896885      3.742701
  H      -4.509986      5.904607      7.435143
  H      -9.068229      4.170409      7.909396
  H       3.362730     -3.774522      5.495549
  H       2.547913     -2.994884      6.877855
  H       2.468336     -4.772338      6.656166
  H       1.777287     -5.275478      4.283816
  H       1.174486     -6.145606      2.278848
  H      -0.546960     -6.434507      0.509877
  H      -3.248406     -2.789401      0.489264
  H      -4.894803     -3.101055      1.079456
  H      -6.265944     -1.149031      1.543288
  H      -6.431491      1.214595      2.296621
  H      -1.972212     -0.837911      1.836954
  H      -1.403145     -3.367137      4.316248
  H      -8.039784     -7.784008     13.856759
  H      -7.136409     -6.248950     13.733623
  H      -8.879927     -6.274797     13.394682
  H      -7.647733     -5.168634     11.517678
  H      -7.132482     -8.089966      9.274372
  H      -6.682367     -7.761879      6.835200
  H      -7.373120     -3.208650      5.231145
  H      -5.666976     -3.211765      5.577167
  H      -8.660838     -1.011844      5.119628
  H      -8.383927      1.408226      4.544992
  H      -4.433744     -1.142754      5.890097
  H      -7.356874     -3.815540      9.727811
  N      -2.838756      4.424485      2.606127
  N      -2.482742      5.228312      1.873769
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.513607271793
  N      -3.214707      4.532494      5.295625
  Mo     -3.446374      3.025304      3.885112
  N      -4.066306      1.496736      5.273475
  C      -2.966990      0.857625      5.982168
  C      -1.955420      1.921376      6.333869
  N      -1.523302      2.640614      5.092794
  C      -0.940824      3.967018      5.454724
  C      -2.044318      4.841287      6.060628
  C      -0.524712      1.770953      4.370130
  C      -0.819051      1.768251      2.870348
  N      -2.241757      1.796562      2.735671
  H      -1.755736      5.905579      5.977517
  H      -2.179320      4.634878      7.141020
  H      -0.568067      4.418397      4.524668
  H      -0.094340      3.832934      6.150885
  H      -0.346920      0.892632      2.386563
  H      -0.402382      2.675447      2.391122
  H      -0.650546      0.743739      4.750345
  H       0.496934      2.098717      4.609108
  H      -3.302053      0.392238      6.926717
  H      -2.497921      0.048102      5.386879
  H      -2.434709      2.640371      7.009560
  H      -1.068409      1.499115      6.838766
  C     -11.950498      1.609985      6.019453
  C     -10.848190      2.451957      6.624048
  O     -10.828656      3.696456      6.487230
  N      -9.904058      1.706873      7.316118
  C      -8.717100      2.134905      7.942539
  C      -7.812639      1.135679      8.350403
  C      -6.599997      1.480543      8.946557
  C      -6.297081      2.825343      9.159066
  F      -5.078204      3.132881      9.691457
  C      -7.180804      3.848417      8.777389
  C      -6.846240      5.297730      8.973506
  O      -6.268895      5.712671      9.982866
  C      -7.180748      6.225161      7.791606
  C      -6.502996      5.664418      6.566084
  C      -7.235758      5.118660      5.500342
  C      -6.560462      4.404907      4.509188
  N      -5.236124      4.266994      4.513017
  C      -4.499309      4.853725      5.517550
  C      -5.111311      5.549518      6.571099
  C      -8.391825      3.484135      8.154865
  C       2.412675     -3.806369      6.168082
  C       1.129541     -3.653533      5.370911
  O       0.300370     -2.755014      5.587854
  N       0.990830     -4.610806      4.382078
  C      -0.021342     -4.729374      3.410778
  C       0.224381     -5.563421      2.294751
  C      -0.734044     -5.707671      1.289093
  C      -1.928098     -4.990315      1.386651
  F      -2.860102     -5.136494      0.399971
  C      -2.211484     -4.167237      2.484585
  C      -3.475606     -3.378101      2.607747
  O      -4.031719     -3.252153      3.686624
  C      -3.970758     -2.650679      1.353340
  C      -4.111832     -1.183774      1.644767
  C      -5.361731     -0.574713      1.729721
  C      -5.445593      0.743451      2.144222
  N      -4.371648      1.471070      2.441825
  C      -3.134937      0.885209      2.323396
  C      -2.971231     -0.438288      1.918057
  C      -1.254380     -4.061853      3.510640
  C      -7.847317     -7.047538     13.292720
  C      -7.557814     -7.309952     11.820761
  O      -7.420187     -8.443494     11.356445
  N      -7.466790     -6.156953     11.062291
  C      -7.219836     -6.015752      9.681946
  C      -7.001666     -7.109312      8.816392
  C      -6.764557     -6.873958      7.461038
  C      -6.741436     -5.572628      6.964008
  F      -6.508520     -5.418574      5.629643
  C      -6.952005     -4.457715      7.792963
  C      -6.940606     -3.012851      7.364745
  O      -7.164730     -2.137712      8.197590
  C      -6.643101     -2.684230      5.912758
  C      -6.573230     -1.218733      5.601080
  C      -7.708302     -0.496338      5.207224
  C      -7.532944      0.843665      4.869943
  N      -6.366102      1.486805      4.889045
  C      -5.254535      0.813348      5.288827
  C      -5.355456     -0.559062      5.663047
  C      -7.191263     -4.718181      9.155794
  H     -11.555408      0.881613      5.304972
  H     -12.488207      1.054202      6.799024
  H     -12.647068      2.282831      5.500057
  H     -10.022828      0.691670      7.289332
  H      -8.027041      0.076459      8.164714
  H      -5.880276      0.703628      9.222832
  H      -6.806822      7.221596      8.054782
  H      -8.265675      6.289352      7.640409
  H      -8.321511      5.192292      5.472259
  H      -7.096498      3.911828      3.698904
  H      -4.514796      5.934257      7.399105
  H      -9.092224      4.248020      7.836506
  H       3.286012     -3.712847      5.502032
  H       2.446086     -3.022946      6.926677
  H       2.471829     -4.792138      6.664489
  H       1.771827     -5.257438      4.273246
  H       1.175963     -6.102430      2.209870
  H      -0.561300     -6.362056      0.430565
  H      -3.277521     -2.805492      0.524693
  H      -4.930215     -3.094985      1.066506
  H      -6.264626     -1.131008      1.505692
  H      -6.400337      1.233330      2.254630
  H      -1.980458     -0.882354      1.887298
  H      -1.468961     -3.431224      4.367926
  H      -7.912806     -8.009919     13.818011
  H      -7.049200     -6.441912     13.746690
  H      -8.798114     -6.498288     13.416585
  H      -7.600204     -5.279315     11.564564
  H      -7.020719     -8.123767      9.213996
  H      -6.593978     -7.705337      6.772386
  H      -7.408442     -3.182147      5.294988
  H      -5.693587     -3.174446      5.637705
  H      -8.687714     -0.969412      5.139046
  H      -8.393703      1.442813      4.551182
  H      -4.466755     -1.134193      5.917703
  H      -7.355233     -3.848493      9.800567
  N      -2.772435      4.395826      2.596153
  N      -2.397878      5.178634      1.894116
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.515768623299
  N      -3.226940      4.559388      5.302588
  Mo     -3.455556      3.055421      3.883342
  N      -4.059160      1.512943      5.266009
  C      -2.951535      0.877630      5.965255
  C      -1.947085      1.948439      6.319084
  N      -1.528395      2.679644      5.082986
  C      -0.950658      4.007421      5.450399
  C      -2.055497      4.872128      6.064869
  C      -0.531222      1.819682      4.352230
  C      -0.829054      1.816380      2.854890
  N      -2.251510      1.836289      2.722010
  H      -1.772945      5.938435      5.986747
  H      -2.183270      4.659794      7.144406
  H      -0.583308      4.466794      4.523189
  H      -0.101122      3.873642      6.142771
  H      -0.355811      0.947041      2.366132
  H      -0.419029      2.726604      2.380561
  H      -0.649141      0.796917      4.726819
  H       0.490088      2.155558      4.590617
  H      -3.278285      0.403661      6.907644
  H      -2.479114      0.071596      5.361154
  H      -2.426692      2.659566      7.000966
  H      -1.053485      1.532881      6.816922
  C     -11.871953      1.561232      5.978050
  C     -10.781417      2.405194      6.641737
  O     -10.758602      3.642883      6.575034
  N      -9.839652      1.658352      7.325992
  C      -8.661943      2.086643      7.974536
  C      -7.739137      1.087203      8.395949
  C      -6.538118      1.441484      8.990880
  C      -6.260184      2.792592      9.191158
  F      -5.054061      3.111241      9.712638
  C      -7.158594      3.815469      8.799578
  C      -6.833836      5.265683      8.983904
  O      -6.246630      5.663709      9.971157
  C      -7.192264      6.207040      7.824222
  C      -6.518828      5.667586      6.587837
  C      -7.252864      5.121687      5.520275
  C      -6.576155      4.419335      4.522025
  N      -5.248840      4.289182      4.522170
  C      -4.511960      4.874984      5.528797
  C      -5.124994      5.565551      6.586354
  C      -8.360321      3.443129      8.180307
  C       2.372870     -3.756861      6.141361
  C       1.111153     -3.613892      5.319544
  O       0.324308     -2.695637      5.463448
  N       0.940580     -4.611229      4.384302
  C      -0.072770     -4.742391      3.416267
  C       0.150731     -5.622506      2.342008
  C      -0.804501     -5.782539      1.340864
  C      -1.974728     -5.038781      1.401225
  F      -2.903268     -5.211718      0.421494
  C      -2.239496     -4.167900      2.459420
  C      -3.487915     -3.347408      2.563131
  O      -4.031876     -3.191560      3.643154
  C      -4.000795     -2.638140      1.305779
  C      -4.135792     -1.159520      1.594255
  C      -5.398341     -0.541803      1.701200
  C      -5.476883      0.786901      2.130773
  N      -4.388832      1.510788      2.430283
  C      -3.144288      0.923742      2.292039
  C      -2.982998     -0.410281      1.863233
  C      -1.283432     -4.043512      3.481874
  C      -8.039993     -6.994401     13.259269
  C      -7.674725     -7.280743     11.819575
  O      -7.519790     -8.419814     11.380282
  N      -7.538990     -6.140533     11.057717
  C      -7.223582     -6.016877      9.697996
  C      -6.967306     -7.118531      8.856255
  C      -6.669872     -6.899030      7.517750
  C      -6.626081     -5.604952      7.013231
  F      -6.339475     -5.467461      5.694749
  C      -6.872506     -4.481911      7.819110
  C      -6.857550     -3.042471      7.381607
  O      -7.120216     -2.162128      8.197368
  C      -6.533683     -2.719748      5.935630
  C      -6.500413     -1.250883      5.616388
  C      -7.654878     -0.559730      5.207533
  C      -7.511523      0.783189      4.857975
  N      -6.359597      1.454848      4.877295
  C      -5.232563      0.811089      5.290049
  C      -5.299313     -0.560655      5.677102
  C      -7.169227     -4.727108      9.166067
  H     -11.441461      0.876710      5.227727
  H     -12.418940      0.949607      6.712901
  H     -12.581096      2.230574      5.490390
  H      -9.950847      0.649189      7.272557
  H      -7.933097      0.025992      8.209780
  H      -5.809684      0.667698      9.267153
  H      -6.823303      7.206511      8.097088
  H      -8.282216      6.260757      7.684264
  H      -8.341064      5.184476      5.497782
  H      -7.112930      3.925040      3.710382
  H      -4.527640      5.949932      7.415846
  H      -9.072558      4.211739      7.840184
  H       3.266556     -3.739856      5.496053
  H       2.434625     -2.931110      6.854746
  H       2.368063     -4.706138      6.683897
  H       1.694532     -5.283769      4.313004
  H       1.084697     -6.184450      2.287192
  H      -0.647754     -6.473643      0.513648
  H      -3.315517     -2.815005      0.461185
  H      -4.980326     -3.079573      1.043142
  H      -6.314202     -1.098172      1.485708
  H      -6.441359      1.286604      2.263339
  H      -1.986361     -0.861686      1.824488
  H      -1.485475     -3.374303      4.315511
  H      -8.143066     -7.944418     13.788431
  H      -7.265576     -6.383493     13.747653
  H      -8.983832     -6.443997     13.320502
  H      -7.695018     -5.257941     11.539822
  H      -7.006395     -8.126498      9.258444
  H      -6.470795     -7.736816      6.847295
  H      -7.275971     -3.244869      5.307401
  H      -5.569600     -3.188334      5.681875
  H      -8.623654     -1.058122      5.139033
  H      -8.386646      1.357916      4.521968
  H      -4.394222     -1.113036      5.937152
  H      -7.364358     -3.851781      9.791825
  N      -2.779167      4.434226      2.600989
  N      -2.393771      5.222405      1.872496
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.513695069008
  N      -3.205829      4.514765      5.351616
  Mo     -3.433745      3.036444      3.915004
  N      -4.058708      1.486263      5.267030
  C      -2.966921      0.831975      5.968103
  C      -1.955851      1.889686      6.337649
  N      -1.518159      2.634085      5.117332
  C      -0.936753      3.950495      5.507616
  C      -2.039288      4.810054      6.124988
  C      -0.522859      1.785850      4.379299
  C      -0.811017      1.811733      2.885355
  N      -2.231804      1.837304      2.746900
  H      -1.750294      5.875260      6.064045
  H      -2.176331      4.581980      7.198396
  H      -0.558867      4.419972      4.591272
  H      -0.095035      3.802241      6.202808
  H      -0.342333      0.952690      2.385811
  H      -0.392823      2.726602      2.433795
  H      -0.643155      0.760295      4.736555
  H       0.497201      2.118740      4.626775
  H      -3.308034      0.348159      6.899948
  H      -2.499935      0.031776      5.357740
  H      -2.435049      2.596849      7.020009
  H      -1.071904      1.463964      6.838159
  C     -11.890128      1.552893      5.957119
  C     -10.803302      2.380999      6.579712
  O     -10.762071      3.592782      6.485259
  N      -9.876303      1.641938      7.260814
  C      -8.701934      2.063230      7.904425
  C      -7.808063      1.083829      8.285603
  C      -6.608195      1.419772      8.914216
  C      -6.310837      2.741214      9.170315
  F      -5.105375      3.044000      9.734360
  C      -7.187179      3.748305      8.802280
  C      -6.869216      5.185841      9.027934
  O      -6.311906      5.585038     10.043963
  C      -7.194966      6.130168      7.867648
  C      -6.501668      5.608566      6.630138
  C      -7.228748      5.081894      5.550276
  C      -6.546418      4.396752      4.548265
  N      -5.220450      4.265224      4.557927
  C      -4.490701      4.833888      5.574111
  C      -5.106582      5.508168      6.636382
  C      -8.384682      3.387219      8.153557
  C       2.164424     -3.873102      6.276359
  C       0.945863     -3.677054      5.404782
  O       0.140392     -2.765806      5.571672
  N       0.833973     -4.625072      4.412352
  C      -0.122858     -4.719492      3.399373
  C       0.170154     -5.543732      2.308186
  C      -0.723061     -5.677785      1.265290
  C      -1.902131     -4.961001      1.302562
  F      -2.770156     -5.108863      0.279500
  C      -2.234120     -4.142880      2.377344
  C      -3.496526     -3.344028      2.468813
  O      -4.075698     -3.246609      3.547669
  C      -3.983171     -2.589254      1.218960
  C      -4.122202     -1.120415      1.550513
  C      -5.380921     -0.498296      1.666089
  C      -5.455834      0.822296      2.125856
  N      -4.361703      1.529695      2.441900
  C      -3.124744      0.936705      2.298976
  C      -2.969315     -0.386078      1.843959
  C      -1.338906     -4.046567      3.438624
  C      -7.752303     -6.802008     13.367883
  C      -7.479395     -7.131813     11.910131
  O      -7.337121     -8.281313     11.503009
  N      -7.401784     -6.019057     11.097251
  C      -7.164666     -5.938080      9.712414
  C      -6.944087     -7.061748      8.896391
  C      -6.713284     -6.882432      7.534335
  C      -6.696713     -5.607128      6.982078
  F      -6.468389     -5.514178      5.645386
  C      -6.910322     -4.462118      7.762167
  C      -6.906018     -3.031327      7.292134
  O      -7.142950     -2.137948      8.103644
  C      -6.591156     -2.716782      5.840912
  C      -6.536952     -1.246734      5.549933
  C      -7.677871     -0.534566      5.155272
  C      -7.513338      0.809792      4.825844
  N      -6.352306      1.463944      4.860677
  C      -5.239452      0.798125      5.269145
  C      -5.326618     -0.574836      5.625855
  C      -7.145296     -4.668260      9.131492
  H     -11.472544      0.833450      5.234032
  H     -12.414459      0.978163      6.724383
  H     -12.599376      2.221194      5.436716
  H      -9.990555      0.639417      7.212505
  H      -8.017625      0.046926      8.066120
  H      -5.895422      0.654306      9.180573
  H      -6.836330      7.123714      8.160482
  H      -8.281550      6.183711      7.706722
  H      -8.315666      5.146457      5.521027
  H      -7.073756      3.917972      3.724936
  H      -4.514617      5.878303      7.473487
  H      -9.078414      4.135808      7.853559
  H       3.075627     -3.809470      5.681453
  H       2.179831     -3.089321      7.040200
  H       2.151392     -4.864007      6.762439
  H       1.598967     -5.289490      4.342110
  H       1.111671     -6.085804      2.274956
  H      -0.512365     -6.328940      0.422328
  H      -3.285461     -2.732729      0.388960
  H      -4.949958     -3.021203      0.922034
  H      -6.296119     -1.043108      1.432902
  H      -6.417406      1.324905      2.264215
  H      -1.977495     -0.840661      1.797227
  H      -1.593646     -3.420364      4.284881
  H      -7.802920     -7.734388     13.939270
  H      -6.952104     -6.170897     13.782186
  H      -8.705850     -6.254882     13.475463
  H      -7.535905     -5.124393     11.556968
  H      -6.955424     -8.054955      9.337010
  H      -6.540784     -7.738073      6.883898
  H      -7.342562     -3.222402      5.213082
  H      -5.639214     -3.201249      5.575289
  H      -8.653195     -1.019499      5.076179
  H      -8.377227      1.400796      4.499076
  H      -4.431541     -1.141383      5.876724
  H      -7.309813     -3.776595      9.738195
  N      -2.756933      4.429536      2.662086
  N      -2.354528      5.234363      1.936730
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.517348771399
  N      -3.226285      4.540989      5.309832
  Mo     -3.444864      3.024178      3.899759
  N      -4.057363      1.487119      5.283964
  C      -2.954108      0.854977      5.995176
  C      -1.952255      1.929470      6.350821
  N      -1.522128      2.652194      5.110852
  C      -0.949474      3.984821      5.474568
  C      -2.058858      4.856115      6.078088
  C      -0.517463      1.785780      4.390504
  C      -0.808562      1.771149      2.888105
  N      -2.231364      1.801222      2.749328
  H      -1.776575      5.922298      5.996550
  H      -2.193702      4.648598      7.158751
  H      -0.579736      4.438304      4.544289
  H      -0.102318      3.856897      6.173798
  H      -0.338874      0.888650      2.412447
  H      -0.387907      2.673150      2.402900
  H      -0.630793      0.761995      4.774577
  H       0.501678      2.124908      4.628998
  H      -3.286424      0.384453      6.938789
  H      -2.476746      0.048426      5.396621
  H      -2.440087      2.646363      7.023668
  H      -1.063631      1.514964      6.861311
  C     -11.814245      1.503784      6.006429
  C     -10.734397      2.354076      6.663158
  O     -10.709137      3.579157      6.571701
  N      -9.800085      1.626923      7.337405
  C      -8.634566      2.080286      7.965639
  C      -7.713677      1.107123      8.379348
  C      -6.520804      1.488607      8.978277
  C      -6.256113      2.843611      9.181595
  F      -5.056568      3.186849      9.709587
  C      -7.157073      3.840950      8.790955
  C      -6.861746      5.304510      8.978620
  O      -6.287841      5.735711      9.970612
  C      -7.219502      6.218000      7.788789
  C      -6.529083      5.663366      6.563147
  C      -7.254424      5.104142      5.494837
  C      -6.569300      4.390918      4.507619
  N      -5.242231      4.263637      4.517763
  C      -4.512833      4.862155      5.523186
  C      -5.133472      5.563153      6.572089
  C      -8.348888      3.438737      8.168972
  C       2.286190     -3.826508      6.215736
  C       1.017699     -3.651224      5.389068
  O       0.181289     -2.757381      5.608107
  N       0.903726     -4.589054      4.376345
  C      -0.081007     -4.696470      3.379349
  C       0.209728     -5.501685      2.261622
  C      -0.711861     -5.644602      1.232710
  C      -1.915774     -4.953117      1.308266
  F      -2.811124     -5.102736      0.297234
  C      -2.244421     -4.154564      2.407224
  C      -3.524112     -3.384847      2.515531
  O      -4.108926     -3.299207      3.592867
  C      -4.005714     -2.628981      1.266094
  C      -4.129297     -1.157794      1.588866
  C      -5.382679     -0.533328      1.689766
  C      -5.454373      0.786926      2.132750
  N      -4.363060      1.495346      2.444884
  C      -3.127674      0.899795      2.313042
  C      -2.974105     -0.425477      1.877183
  C      -1.322734     -4.052450      3.456620
  C      -7.918501     -6.931617     13.316198
  C      -7.608720     -7.233441     11.860648
  O      -7.466189     -8.375609     11.430479
  N      -7.503469     -6.103440     11.076615
  C      -7.235131     -5.996230      9.701223
  C      -7.004061     -7.106267      8.866424
  C      -6.746112     -6.903027      7.514040
  C      -6.713732     -5.617053      6.989370
  F      -6.461020     -5.498967      5.659914
  C      -6.936208     -4.485173      7.788866
  C      -6.920474     -3.048285      7.342881
  O      -7.164334     -2.167314      8.164415
  C      -6.599905     -2.721032      5.894989
  C      -6.539381     -1.251091      5.596307
  C      -7.681620     -0.538017      5.202971
  C      -7.516740      0.804583      4.868677
  N      -6.354594      1.458150      4.893993
  C      -5.237671      0.794247      5.296269
  C      -5.326663     -0.579877      5.665072
  C      -7.197217     -4.715077      9.148557
  H     -11.372269      0.802907      5.273425
  H     -12.366951      0.911195      6.759945
  H     -12.517106      2.164950      5.487877
  H      -9.897709      0.611494      7.293191
  H      -7.895564      0.040398      8.198309
  H      -5.784721      0.731524      9.266960
  H      -6.867430      7.229129      8.049884
  H      -8.310010      6.257670      7.633753
  H      -8.342363      5.165628      5.463816
  H      -7.097911      3.887242      3.695686
  H      -4.542175      5.956794      7.401694
  H      -9.067320      4.184676      7.834713
  H       3.176316     -3.724631      5.574183
  H       2.304268     -3.056407      6.996061
  H       2.329577     -4.824236      6.694333
  H       1.692310     -5.231110      4.272491
  H       1.170561     -6.021481      2.196275
  H      -0.503647     -6.280176      0.371180
  H      -3.310607     -2.782911      0.434938
  H      -4.979254     -3.051134      0.970614
  H      -6.296102     -1.078451      1.455284
  H      -6.410050      1.291310      2.258749
  H      -1.983426     -0.881304      1.836923
  H      -1.572878     -3.442437      4.318385
  H      -7.993762     -7.876293     13.864058
  H      -7.125807     -6.315639     13.765579
  H      -8.867392     -6.379013     13.409822
  H      -7.643169     -5.216251     11.552840
  H      -7.029716     -8.108549      9.285210
  H      -6.565965     -7.748088      6.849248
  H      -7.353434     -3.221310      5.264984
  H      -5.646373     -3.204698      5.627815
  H      -8.658008     -1.021867      5.129224
  H      -8.381462      1.396308      4.545728
  H      -4.432139     -1.147459      5.917783
  H      -7.370726     -3.833232      9.769888
  N      -2.781090      4.397537      2.612441
  N      -2.398757      5.185397      1.887757
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.514321450631
  N      -3.226912      4.539406      5.316915
  Mo     -3.453206      3.035947      3.905018
  N      -4.043354      1.493784      5.280774
  C      -2.935057      0.864453      5.977336
  C      -1.937695      1.940034      6.329140
  N      -1.524714      2.672120      5.093199
  C      -0.951616      4.000343      5.457285
  C      -2.056278      4.855339      6.074963
  C      -0.527761      1.823528      4.358415
  C      -0.832668      1.812199      2.867158
  N      -2.252411      1.829274      2.741582
  H      -1.775778      5.921790      5.998028
  H      -2.181713      4.640026      7.151863
  H      -0.588654      4.461074      4.530835
  H      -0.100714      3.869933      6.143077
  H      -0.363809      0.942369      2.385136
  H      -0.421997      2.716598      2.386475
  H      -0.635074      0.801617      4.737982
  H       0.489989      2.171321      4.588251
  H      -3.259889      0.382814      6.913320
  H      -2.458598      0.069855      5.372615
  H      -2.420998      2.646930      7.007422
  H      -1.042201      1.534003      6.824809
  C     -11.798220      1.439211      5.945293
  C     -10.740350      2.323321      6.576855
  O     -10.769364      3.565873      6.485730
  N      -9.768285      1.615276      7.297714
  C      -8.600212      2.078086      7.966192
  C      -7.664073      1.105350      8.398380
  C      -6.479617      1.481723      9.010649
  C      -6.228022      2.829278      9.221087
  F      -5.035365      3.169213      9.765031
  C      -7.137032      3.827436      8.815027
  C      -6.836634      5.278223      8.993549
  O      -6.271107      5.699805      9.996953
  C      -7.189031      6.199090      7.819239
  C      -6.513761      5.648617      6.592288
  C      -7.246526      5.095746      5.532563
  C      -6.570649      4.388642      4.541554
  N      -5.245955      4.263495      4.541030
  C      -4.510299      4.856038      5.540137
  C      -5.122508      5.548820      6.591233
  C      -8.322853      3.434049      8.176543
  C       2.243042     -3.735719      6.182507
  C       1.009402     -3.608316      5.334279
  O       0.216168     -2.699381      5.457641
  N       0.869754     -4.599892      4.394912
  C      -0.121455     -4.723824      3.405192
  C       0.124812     -5.579511      2.312429
  C      -0.817081     -5.721351      1.290027
  C      -1.993984     -4.983110      1.349634
  F      -2.911891     -5.138047      0.352022
  C      -2.279316     -4.137987      2.425352
  C      -3.537218     -3.332094      2.522205
  O      -4.111877     -3.210171      3.584678
  C      -4.020729     -2.591420      1.273491
  C      -4.139926     -1.124329      1.583697
  C      -5.386360     -0.507042      1.692728
  C      -5.461195      0.802495      2.139091
  N      -4.382242      1.512631      2.451008
  C      -3.146472      0.927159      2.303183
  C      -2.994475     -0.391072      1.863230
  C      -1.338569     -4.034029      3.467721
  C      -8.045332     -6.940415     13.281935
  C      -7.671338     -7.240548     11.848834
  O      -7.505466     -8.382892     11.425861
  N      -7.542899     -6.110062     11.072428
  C      -7.224007     -6.000533      9.712785
  C      -6.954042     -7.109105      8.887434
  C      -6.652503     -6.902078      7.548488
  C      -6.618426     -5.614436      7.027888
  F      -6.326334     -5.488223      5.710435
  C      -6.879596     -4.485643      7.817159
  C      -6.873259     -3.051803      7.362657
  O      -7.151813     -2.166842      8.165100
  C      -6.529575     -2.740901      5.921800
  C      -6.486032     -1.275559      5.596150
  C      -7.634178     -0.581945      5.178282
  C      -7.487229      0.761238      4.834144
  N      -6.336669      1.432242      4.868551
  C      -5.214451      0.785718      5.288802
  C      -5.283355     -0.587594      5.667196
  C      -7.179961     -4.717657      9.164554
  H     -11.368371      0.757906      5.220319
  H     -12.311688      0.831266      6.691567
  H     -12.517323      2.081728      5.452321
  H      -9.846238      0.601811      7.257274
  H      -7.838598      0.049455      8.200818
  H      -5.739736      0.732813      9.293260
  H      -6.826606      7.199817      8.077499
  H      -8.274893      6.245280      7.678313
  H      -8.332667      5.156481      5.510676
  H      -7.104565      3.891604      3.734274
  H      -4.526273      5.939671      7.415157
  H      -9.043182      4.183952      7.822104
  H       3.151282     -3.709978      5.563967
  H       2.279148     -2.911014      6.887194
  H       2.228971     -4.679477      6.725370
  H       1.627082     -5.262443      4.335334
  H       1.063643     -6.134972      2.258182
  H      -0.644674     -6.392905      0.448354
  H      -3.330601     -2.760273      0.434527
  H      -4.997607     -3.011191      0.991998
  H      -6.294856     -1.052596      1.465382
  H      -6.415180      1.296321      2.272374
  H      -2.006735     -0.841362      1.817250
  H      -1.557586     -3.389096      4.314290
  H      -8.143744     -7.884266     13.821954
  H      -7.277298     -6.317971     13.765879
  H      -8.993858     -6.397856     13.332652
  H      -7.708970     -5.223413     11.541707
  H      -6.985233     -8.112199      9.302710
  H      -6.442262     -7.745214      6.890116
  H      -7.265478     -3.267548      5.287722
  H      -5.566061     -3.215199      5.680908
  H      -8.602309     -1.078511      5.100055
  H      -8.359287      1.337293      4.494760
  H      -4.381233     -1.139461      5.937616
  H      -7.385531     -3.837170      9.777666
  N      -2.778942      4.410782      2.627067
  N      -2.391546      5.196239      1.922872
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.518630978104
  N      -3.225064      4.552475      5.309441
  Mo     -3.441255      3.039558      3.899167
  N      -4.053769      1.501700      5.279820
  C      -2.951582      0.868790      5.988168
  C      -1.951622      1.943097      6.344786
  N      -1.522591      2.669892      5.108209
  C      -0.950074      3.999562      5.474399
  C      -2.059043      4.865849      6.078887
  C      -0.517974      1.810808      4.386034
  C      -0.808486      1.792977      2.886708
  N      -2.230200      1.821151      2.747408
  H      -1.775237      5.931698      6.000731
  H      -2.194824      4.654831      7.157910
  H      -0.577798      4.455413      4.547210
  H      -0.104846      3.869484      6.172052
  H      -0.339697      0.912850      2.413650
  H      -0.386727      2.692822      2.402286
  H      -0.628336      0.790335      4.770174
  H       0.499823      2.156424      4.623612
  H      -3.285069      0.393525      6.928250
  H      -2.472920      0.065798      5.387528
  H      -2.440250      2.656802      7.017324
  H      -1.062519      1.532470      6.853221
  C     -11.754091      1.424357      5.964564
  C     -10.697244      2.309197      6.606794
  O     -10.706690      3.540756      6.501889
  N      -9.746063      1.604106      7.306559
  C      -8.588539      2.074924      7.946435
  C      -7.656226      1.114317      8.373159
  C      -6.472273      1.506917      8.990904
  C      -6.224275      2.860249      9.194424
  F      -5.031297      3.214404      9.750178
  C      -7.135570      3.846709      8.782042
  C      -6.849607      5.303722      8.959871
  O      -6.294504      5.736206      9.959496
  C      -7.210369      6.217681      7.782347
  C      -6.525217      5.672161      6.555278
  C      -7.250014      5.116441      5.488235
  C      -6.564418      4.407127      4.502146
  N      -5.237680      4.279284      4.514049
  C      -4.510079      4.875979      5.518632
  C      -5.131682      5.575724      6.563583
  C      -8.317917      3.433191      8.148262
  C       2.179949     -3.812635      6.278031
  C       0.943290     -3.633518      5.419887
  O       0.154322     -2.707827      5.573091
  N       0.799622     -4.607107      4.448235
  C      -0.176414     -4.712659      3.441003
  C       0.096195     -5.556413      2.351003
  C      -0.817201     -5.696816      1.312728
  C      -1.994507     -4.968205      1.352395
  F      -2.884574     -5.123477      0.337212
  C      -2.307118     -4.132111      2.423669
  C      -3.568328     -3.334185      2.500099
  O      -4.161399     -3.220848      3.556150
  C      -4.034184     -2.594976      1.246488
  C      -4.143856     -1.123282      1.557703
  C      -5.394826     -0.491457      1.662958
  C      -5.459116      0.826194      2.114546
  N      -4.364446      1.525367      2.436220
  C      -3.129306      0.926440      2.296257
  C      -2.984778     -0.398180      1.848131
  C      -1.394143     -4.029235      3.483114
  C      -7.887662     -7.002341     13.298327
  C      -7.566282     -7.285213     11.839776
  O      -7.410310     -8.423602     11.396687
  N      -7.467189     -6.143530     11.068057
  C      -7.192824     -6.018685      9.693281
  C      -6.946864     -7.120037      8.846842
  C      -6.685825     -6.900101      7.494985
  C      -6.665606     -5.605859      6.982346
  F      -6.411730     -5.468331      5.652057
  C      -6.902847     -4.482894      7.792843
  C      -6.901126     -3.042644      7.350904
  O      -7.162960     -2.162393      8.170461
  C      -6.572329     -2.716469      5.904207
  C      -6.520324     -1.247188      5.598184
  C      -7.665043     -0.542189      5.195644
  C      -7.506873      0.799552      4.853295
  N      -6.349044      1.459441      4.880117
  C      -5.230490      0.803253      5.291144
  C      -5.311939     -0.569812      5.665189
  C      -7.166016     -4.728634      9.152407
  H     -11.297903      0.719541      5.243780
  H     -12.283741      0.828991      6.721123
  H     -12.477135      2.063811      5.439778
  H      -9.827294      0.591562      7.270365
  H      -7.825883      0.051215      8.187113
  H      -5.730871      0.761207      9.290039
  H      -6.859358      7.223815      8.041905
  H      -8.298372      6.253682      7.637609
  H      -8.337302      5.175013      5.458370
  H      -7.092245      3.904957      3.691607
  H      -4.541627      5.967731      7.393172
  H      -9.037645      4.166989      7.810179
  H       3.092332     -3.785125      5.664542
  H       2.225320     -3.004731      7.018422
  H       2.152719     -4.779635      6.791322
  H       1.556361     -5.279874      4.382096
  H       1.035777     -6.106421      2.314316
  H      -0.623088     -6.361314      0.473153
  H      -3.336306     -2.768090      0.415751
  H      -5.015215     -3.007887      0.960240
  H      -6.313479     -1.030444      1.428985
  H      -6.413871      1.334863      2.246829
  H      -1.996696     -0.860428      1.808106
  H      -1.635683     -3.391899      4.327989
  H      -7.959079     -7.955144     13.835370
  H      -7.103022     -6.384495     13.760044
  H      -8.841502     -6.458177     13.392661
  H      -7.618620     -5.261295     11.554165
  H      -6.964369     -8.128253      9.256063
  H      -6.494905     -7.737996      6.821036
  H      -7.318104     -3.226602      5.271071
  H      -5.615258     -3.196457      5.645106
  H      -8.637857     -1.031181      5.121725
  H      -8.374049      1.384191      4.520579
  H      -4.414009     -1.131144      5.923382
  H      -7.351893     -3.853271      9.782122
  N      -2.757309      4.413488      2.618284
  N      -2.356960      5.197953      1.895744
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.515755344183
  N      -3.217845      4.503813      5.334949
  Mo     -3.447525      2.992838      3.925460
  N      -4.043067      1.446228      5.291676
  C      -2.936911      0.813478      5.993511
  C      -1.937845      1.889626      6.349233
  N      -1.517994      2.620112      5.112148
  C      -0.943158      3.951486      5.477222
  C      -2.045865      4.817359      6.093204
  C      -0.521701      1.761904      4.376990
  C      -0.831429      1.747029      2.883305
  N      -2.253039      1.777757      2.760805
  H      -1.764572      5.883883      6.014756
  H      -2.171219      4.604045      7.171759
  H      -0.580839      4.409789      4.547643
  H      -0.091186      3.820940      6.167209
  H      -0.372904      0.866303      2.404042
  H      -0.412705      2.646060      2.396399
  H      -0.621977      0.737365      4.761997
  H       0.496499      2.109443      4.600676
  H      -3.264457      0.333141      6.932671
  H      -2.459855      0.014525      5.388213
  H      -2.423451      2.601740      7.025481
  H      -1.045630      1.478973      6.852642
  C     -11.723024      1.430366      5.967698
  C     -10.669422      2.292295      6.627805
  O     -10.671648      3.508625      6.544733
  N      -9.720164      1.584883      7.324347
  C      -8.563641      2.053127      7.980368
  C      -7.626361      1.097735      8.401803
  C      -6.447224      1.493862      9.021322
  C      -6.209494      2.843747      9.235925
  F      -5.026309      3.201878      9.765105
  C      -7.122596      3.824108      8.838778
  C      -6.850402      5.290799      9.020416
  O      -6.281592      5.730546     10.010651
  C      -7.209209      6.191718      7.817799
  C      -6.513643      5.631868      6.595789
  C      -7.242110      5.066247      5.533905
  C      -6.561767      4.352128      4.547455
  N      -5.236149      4.229332      4.553128
  C      -4.503144      4.829579      5.552482
  C      -5.117226      5.534115      6.600899
  C      -8.303384      3.407704      8.195457
  C       2.072428     -3.771155      6.267296
  C       0.842119     -3.618067      5.392792
  O      -0.060984     -2.789758      5.613256
  N       0.834247     -4.502825      4.341061
  C      -0.099597     -4.604820      3.306442
  C       0.272862     -5.328614      2.160371
  C      -0.605930     -5.463235      1.100558
  C      -1.848247     -4.840360      1.175810
  F      -2.699754     -4.980881      0.133784
  C      -2.253264     -4.118321      2.301747
  C      -3.573627     -3.411794      2.416533
  O      -4.191065     -3.410973      3.499349
  C      -4.050989     -2.607308      1.177975
  C      -4.174310     -1.147926      1.550007
  C      -5.426248     -0.517796      1.678909
  C      -5.488288      0.795300      2.155912
  N      -4.386322      1.487857      2.470165
  C      -3.153554      0.888167      2.313055
  C      -3.012298     -0.430272      1.848758
  C      -1.373057     -4.029819      3.378560
  C      -8.069583     -6.768423     13.348258
  C      -7.697516     -7.116352     11.927142
  O      -7.528510     -8.268338     11.545309
  N      -7.570293     -6.016005     11.113432
  C      -7.249367     -5.952508      9.753879
  C      -6.975722     -7.083846      8.968592
  C      -6.669543     -6.922017      7.628114
  C      -6.631888     -5.656718      7.066561
  F      -6.333343     -5.580096      5.751105
  C      -6.895998     -4.504775      7.816946
  C      -6.886192     -3.083768      7.333007
  O      -7.177396     -2.187800      8.118185
  C      -6.528439     -2.782965      5.893665
  C      -6.487291     -1.316635      5.579916
  C      -7.636696     -0.620975      5.168939
  C      -7.487898      0.723839      4.832997
  N      -6.335699      1.394164      4.873166
  C      -5.214812      0.743625      5.290244
  C      -5.284689     -0.629991      5.657933
  C      -7.203706     -4.693227      9.165387
  H     -11.269532      0.756281      5.233250
  H     -12.257659      0.815441      6.712871
  H     -12.436173      2.077525      5.457316
  H      -9.792957      0.573169      7.274660
  H      -7.786943      0.037181      8.204214
  H      -5.700798      0.755932      9.308184
  H      -6.867738      7.210208      8.072765
  H      -8.301825      6.219555      7.656785
  H      -8.329610      5.125023      5.507746
  H      -7.090659      3.845965      3.737961
  H      -4.522988      5.931610      7.425497
  H      -9.032201      4.141905      7.848024
  H       2.971369     -3.581309      5.670103
  H       2.000800     -3.048167      7.077955
  H       2.166710     -4.795080      6.709488
  H       1.662571     -5.095235      4.241557
  H       1.263133     -5.793682      2.097697
  H      -0.336119     -6.039167      0.215183
  H      -3.355662     -2.728992      0.348015
  H      -5.013064     -3.014763      0.856299
  H      -6.344205     -1.051719      1.437843
  H      -6.443394      1.306497      2.304697
  H      -2.023309     -0.892084      1.784822
  H      -1.681063     -3.481739      4.260867
  H      -8.162737     -7.691235     13.920489
  H      -7.301987     -6.128858     13.808625
  H      -9.020521     -6.226513     13.381680
  H      -7.737271     -5.117152     11.550470
  H      -7.007185     -8.069658      9.415860
  H      -6.456709     -7.783956      7.000984
  H      -7.258351     -3.307090      5.252631
  H      -5.561693     -3.254873      5.655485
  H      -8.605969     -1.118378      5.086051
  H      -8.358563      1.302216      4.497334
  H      -4.383060     -1.183098      5.923968
  H      -7.410832     -3.795877      9.747933
  N      -2.792135      4.369893      2.646485
  N      -2.410090      5.161441      1.920875
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.519547481661
  N      -3.232617      4.536327      5.331213
  Mo     -3.441280      3.018543      3.922926
  N      -4.045672      1.475767      5.297173
  C      -2.940076      0.849027      6.007414
  C      -1.947651      1.929790      6.367262
  N      -1.521259      2.657885      5.130619
  C      -0.955083      3.991144      5.497122
  C      -2.067901      4.853604      6.101832
  C      -0.511906      1.802574      4.408258
  C      -0.804668      1.775572      2.908067
  N      -2.226487      1.804619      2.769941
  H      -1.787817      5.920450      6.025048
  H      -2.203588      4.641193      7.180706
  H      -0.586068      4.448274      4.569580
  H      -0.108363      3.865437      6.194782
  H      -0.337881      0.889950      2.442011
  H      -0.381083      2.670382      2.415667
  H      -0.612508      0.782445      4.797303
  H       0.504144      2.156333      4.642100
  H      -3.271022      0.369896      6.945660
  H      -2.454186      0.051005      5.406133
  H      -2.442558      2.641150      7.037974
  H      -1.056881      1.524503      6.878131
  C     -11.681763      1.353203      5.967627
  C     -10.643283      2.249248      6.616359
  O     -10.667863      3.475261      6.513295
  N      -9.686505      1.561629      7.317284
  C      -8.539552      2.054225      7.963947
  C      -7.595301      1.113825      8.392324
  C      -6.424240      1.531352      9.010850
  C      -6.200613      2.888542      9.217952
  F      -5.019635      3.266541      9.769563
  C      -7.122949      3.854728      8.807231
  C      -6.866917      5.322852      8.980594
  O      -6.315577      5.777244      9.975662
  C      -7.238063      6.214620      7.781997
  C      -6.542771      5.658041      6.561538
  C      -7.262810      5.089405      5.495788
  C      -6.571665      4.374883      4.515666
  N      -5.243683      4.254000      4.531041
  C      -4.520048      4.860576      5.534067
  C      -5.146867      5.566021      6.574589
  C      -8.294217      3.416831      8.166019
  C       2.122482     -3.786249      6.254681
  C       0.893397     -3.627512      5.384504
  O       0.067467     -2.733959      5.548242
  N       0.799996     -4.577325      4.390214
  C      -0.160479     -4.684613      3.370110
  C       0.151166     -5.483488      2.254316
  C      -0.750996     -5.618884      1.204159
  C      -1.954655     -4.926703      1.257751
  F      -2.831971     -5.074096      0.228718
  C      -2.303390     -4.133242      2.353695
  C      -3.588012     -3.366338      2.439660
  O      -4.202492     -3.303340      3.498591
  C      -4.044257     -2.584961      1.196424
  C      -4.144041     -1.116424      1.542448
  C      -5.389942     -0.481347      1.649063
  C      -5.450968      0.829164      2.117036
  N      -4.356248      1.518069      2.450489
  C      -3.125527      0.917282      2.309103
  C      -2.984316     -0.401232      1.848177
  C      -1.402577     -4.040370      3.424545
  C      -7.969445     -6.887616     13.334257
  C      -7.632439     -7.202771     11.889244
  O      -7.474147     -8.348427     11.474391
  N      -7.522028     -6.080837     11.095297
  C      -7.232214     -5.986221      9.724198
  C      -6.978163     -7.102828      8.905494
  C      -6.701145     -6.911745      7.555870
  C      -6.672441     -5.631390      7.018132
  F      -6.402412     -5.524154      5.692107
  C      -6.917393     -4.493556      7.801314
  C      -6.909537     -3.062749      7.338195
  O      -7.184122     -2.174236      8.142005
  C      -6.562763     -2.748969      5.894800
  C      -6.507224     -1.280870      5.587950
  C      -7.651135     -0.576290      5.182550
  C      -7.493132      0.767248      4.848374
  N      -6.336529      1.429103      4.886163
  C      -5.218616      0.772426      5.298013
  C      -5.299094     -0.602278      5.664048
  C      -7.197125     -4.710906      9.158644
  H     -11.214145      0.663279      5.249124
  H     -12.207258      0.747624      6.721070
  H     -12.406324      1.982509      5.441277
  H      -9.747242      0.545740      7.276906
  H      -7.744669      0.047523      8.203217
  H      -5.672216      0.802485      9.310333
  H      -6.901809      7.232655      8.029875
  H      -8.328491      6.235044      7.631415
  H      -8.351167      5.143409      5.462623
  H      -7.095407      3.864580      3.705978
  H      -4.559772      5.966649      7.403373
  H      -9.027479      4.137728      7.814193
  H       3.038934     -3.710989      5.650670
  H       2.124993     -2.998146      7.009519
  H       2.125541     -4.765328      6.754591
  H       1.582169     -5.221528      4.316484
  H       1.112506     -6.002664      2.206559
  H      -0.527827     -6.249969      0.343270
  H      -3.346355     -2.743645      0.365330
  H      -5.028674     -2.979068      0.891087
  H      -6.306232     -1.012783      1.399183
  H      -6.400321      1.339980      2.247246
  H      -1.999081     -0.865098      1.802845
  H      -1.670938     -3.437779      4.287995
  H      -8.049317     -7.826307     13.889936
  H      -7.188660     -6.261624     13.791170
  H      -8.922027     -6.341195     13.405040
  H      -7.677051     -5.189935     11.559004
  H      -7.001685     -8.100443      9.334320
  H      -6.503832     -7.762003      6.903290
  H      -7.302450     -3.259655      5.255611
  H      -5.604598     -3.230765      5.645593
  H      -8.623429     -1.067251      5.100844
  H      -8.359231      1.352236      4.515522
  H      -4.401768     -1.162531      5.926288
  H      -7.388903     -3.824296      9.766904
  N      -2.763774      4.393692      2.642505
  N      -2.364863      5.179911      1.922170
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.518294474504
  N      -3.216647      4.539686      5.301605
  Mo     -3.441957      3.019935      3.905516
  N      -4.048052      1.484704      5.283301
  C      -2.947277      0.855481      5.992098
  C      -1.948169      1.931845      6.341451
  N      -1.520589      2.653227      5.100723
  C      -0.944412      3.982874      5.458631
  C      -2.047666      4.853102      6.063412
  C      -0.522086      1.792101      4.376089
  C      -0.824838      1.759694      2.882486
  N      -2.245255      1.795007      2.753517
  H      -1.761298      5.917866      5.980065
  H      -2.179980      4.645431      7.142520
  H      -0.574779      4.434612      4.528604
  H      -0.098161      3.853657      6.151971
  H      -0.367895      0.872675      2.417955
  H      -0.398226      2.650020      2.386786
  H      -0.622319      0.773507      4.771815
  H       0.494516      2.146083      4.597806
  H      -3.281127      0.380013      6.932775
  H      -2.468655      0.054798      5.394298
  H      -2.436023      2.648684      7.009612
  H      -1.059921      1.524612      6.851038
  C     -11.605999      1.300442      5.903626
  C     -10.589978      2.226835      6.566043
  O     -10.648432      3.460243      6.461665
  N      -9.617844      1.556000      7.287301
  C      -8.479802      2.061122      7.943725
  C      -7.521932      1.122749      8.400017
  C      -6.359251      1.545937      9.036773
  C      -6.153919      2.905302      9.225584
  F      -4.979580      3.290003      9.797079
  C      -7.086826      3.870279      8.780155
  C      -6.828126      5.330205      8.942845
  O      -6.287098      5.775345      9.942745
  C      -7.191048      6.231353      7.758605
  C      -6.505017      5.681326      6.537824
  C      -7.232166      5.116603      5.481491
  C      -6.552096      4.397135      4.503653
  N      -5.228583      4.268723      4.513819
  C      -4.497933      4.873846      5.507452
  C      -5.113751      5.585548      6.543510
  C      -8.249329      3.427158      8.136275
  C       1.917220     -3.821787      6.448379
  C       0.711975     -3.611851      5.547916
  O      -0.108587     -2.703530      5.720756
  N       0.632138     -4.544204      4.523479
  C      -0.290039     -4.623316      3.468456
  C       0.058765     -5.409229      2.361122
  C      -0.797430     -5.534627      1.282062
  C      -1.994002     -4.846495      1.298908
  F      -2.827104     -4.987927      0.243781
  C      -2.380478     -4.065472      2.384104
  C      -3.666898     -3.315768      2.434114
  O      -4.300641     -3.241899      3.467930
  C      -4.107262     -2.564384      1.180797
  C      -4.198054     -1.100578      1.513212
  C      -5.442924     -0.455662      1.644703
  C      -5.491028      0.852697      2.128204
  N      -4.384618      1.529464      2.454507
  C      -3.154959      0.918394      2.287617
  C      -3.028581     -0.397765      1.809654
  C      -1.524023     -3.979610      3.482907
  C      -7.889221     -7.010014     13.298134
  C      -7.537851     -7.294627     11.849471
  O      -7.353652     -8.432772     11.416622
  N      -7.448213     -6.155157     11.072986
  C      -7.156878     -6.032153      9.702773
  C      -6.878344     -7.133589      8.866625
  C      -6.604467     -6.915005      7.517965
  C      -6.603531     -5.622138      6.998535
  F      -6.336062     -5.484910      5.672057
  C      -6.872389     -4.499544      7.798865
  C      -6.892308     -3.061955      7.346768
  O      -7.179812     -2.180981      8.156058
  C      -6.546519     -2.740602      5.904756
  C      -6.500566     -1.273042      5.590310
  C      -7.646525     -0.573956      5.178401
  C      -7.493262      0.766684      4.828639
  N      -6.340053      1.432954      4.862576
  C      -5.221574      0.781790      5.284779
  C      -5.296023     -0.590888      5.660101
  C      -7.147836     -4.743583      9.155402
  H     -11.113895      0.623700      5.181998
  H     -12.121583      0.675596      6.644136
  H     -12.348203      1.911466      5.380346
  H      -9.662434      0.542764      7.250230
  H      -7.659294      0.056925      8.220800
  H      -5.597898      0.823190      9.361529
  H      -6.849273      7.239848      8.007637
  H      -8.277712      6.256330      7.614182
  H      -8.317591      5.173057      5.456071
  H      -7.081319      3.887231      3.701813
  H      -4.521847      5.983989      7.365964
  H      -8.982569      4.142868      7.778890
  H       2.844232     -3.745064      5.870247
  H       1.914254     -3.050799      7.236574
  H       1.902983     -4.824172      6.910761
  H       1.406987     -5.201183      4.459115
  H       1.011142     -5.928475      2.344941
  H      -0.544452     -6.156880      0.429998
  H      -3.406059     -2.734881      0.356209
  H      -5.086229     -2.956578      0.882734
  H      -6.369851     -0.979668      1.411300
  H      -6.442814      1.371159      2.289443
  H      -2.045694     -0.871588      1.750138
  H      -1.824867     -3.391363      4.337315
  H      -7.953640     -7.961000     13.838868
  H      -7.123643     -6.374484     13.768308
  H      -8.852971     -6.484530     13.373135
  H      -7.624200     -5.273076     11.550766
  H      -6.881396     -8.140682      9.280953
  H      -6.388950     -7.752829      6.851604
  H      -7.282439     -3.259504      5.265820
  H      -5.583927     -3.215647      5.656850
  H      -8.615525     -1.067691      5.098825
  H      -8.361114      1.345026      4.483129
  H      -4.395828     -1.145988      5.927226
  H      -7.359320     -3.868320      9.776907
  N      -2.765255      4.387101      2.616586
  N      -2.362723      5.163726      1.895603
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.520542874335
  N      -3.230745      4.537945      5.321085
  Mo     -3.438464      3.010836      3.924407
  N      -4.040275      1.471505      5.301121
  C      -2.936076      0.848852      6.015223
  C      -1.946163      1.933543      6.369771
  N      -1.520035      2.656727      5.129235
  C      -0.954241      3.992033      5.488824
  C      -2.066042      4.857760      6.089098
  C      -0.511223      1.799104      4.409467
  C      -0.807723      1.756929      2.911166
  N      -2.228975      1.791601      2.776179
  H      -1.784900      5.923986      6.007354
  H      -2.201554      4.649855      7.168546
  H      -0.584774      4.444608      4.558937
  H      -0.108238      3.869512      6.186587
  H      -0.347205      0.863939      2.455055
  H      -0.378858      2.643628      2.408346
  H      -0.605076      0.781921      4.809490
  H       0.503284      2.160199      4.634939
  H      -3.269802      0.372016      6.955164
  H      -2.447233      0.049493      5.418407
  H      -2.442847      2.648018      7.035403
  H      -1.055667      1.533641      6.883859
  C     -11.549179      1.232694      5.937141
  C     -10.543636      2.160982      6.591001
  O     -10.604788      3.386272      6.480917
  N      -9.572132      1.503526      7.307799
  C      -8.442057      2.028942      7.959221
  C      -7.473222      1.112531      8.406230
  C      -6.318183      1.564229      9.038475
  C      -6.133179      2.929402      9.232414
  F      -4.967399      3.340199      9.791390
  C      -7.078095      3.872376      8.797152
  C      -6.850524      5.345457      8.953476
  O      -6.314872      5.815502      9.947753
  C      -7.232993      6.225145      7.753005
  C      -6.537321      5.670655      6.535480
  C      -7.255790      5.093938      5.475433
  C      -6.564091      4.373170      4.502567
  N      -5.237688      4.253152      4.520527
  C      -4.515978      4.868269      5.517159
  C      -5.142934      5.583309      6.548663
  C      -8.233261      3.400493      8.151747
  C       1.958401     -3.764643      6.354114
  C       0.749665     -3.593224      5.457265
  O      -0.081009     -2.701471      5.614567
  N       0.678935     -4.533170      4.449223
  C      -0.255268     -4.629038      3.404329
  C       0.087969     -5.409809      2.286635
  C      -0.787186     -5.539514      1.215378
  C      -1.995515     -4.859406      1.250536
  F      -2.847887     -5.003918      0.202673
  C      -2.374466     -4.082316      2.346101
  C      -3.667631     -3.333957      2.409556
  O      -4.306942     -3.285891      3.450082
  C      -4.105133     -2.556754      1.164508
  C      -4.185599     -1.092740      1.512324
  C      -5.426367     -0.443783      1.633050
  C      -5.470901      0.862392      2.117737
  N      -4.364061      1.532282      2.456650
  C      -3.137731      0.919258      2.299724
  C      -3.014097     -0.395505      1.819841
  C      -1.500817     -3.995104      3.437768
  C      -7.988159     -6.922129     13.323277
  C      -7.630534     -7.231144     11.881669
  O      -7.458812     -8.375646     11.465281
  N      -7.518602     -6.105469     11.092169
  C      -7.214476     -6.005512      9.724222
  C      -6.943300     -7.119517      8.905287
  C      -6.655547     -6.923496      7.557829
  C      -6.633257     -5.640675      7.022560
  F      -6.354331     -5.527004      5.697951
  C      -6.894275     -4.505699      7.806093
  C      -6.895445     -3.074759      7.341007
  O      -7.188752     -2.185861      8.139221
  C      -6.537884     -2.762546      5.899944
  C      -6.489076     -1.294846      5.589378
  C      -7.634883     -0.597127      5.176149
  C      -7.482444      0.745731      4.836586
  N      -6.329881      1.413811      4.878521
  C      -5.210682      0.763521      5.298643
  C      -5.284732     -0.610724      5.667688
  C      -7.184250     -4.727542      9.161449
  H     -11.053309      0.550533      5.228008
  H     -12.063189      0.618265      6.689871
  H     -12.289478      1.837961      5.397224
  H      -9.603891      0.488452      7.269318
  H      -7.593341      0.040951      8.222107
  H      -5.547464      0.858352      9.353766
  H      -6.907749      7.246436      7.992040
  H      -8.322568      6.231456      7.607688
  H      -8.343206      5.143178      5.443317
  H      -7.085579      3.854921      3.697960
  H      -4.557076      5.989831      7.373902
  H      -8.980321      4.099868      7.792180
  H       2.887455     -3.684308      5.772236
  H       1.945195     -2.984108      7.120121
  H       1.951230     -4.751299      6.839992
  H       1.462544     -5.176621      4.385883
  H       1.051839     -5.920302      2.254987
  H      -0.540113     -6.157748      0.353733
  H      -3.404535     -2.722766      0.337448
  H      -5.089762     -2.936457      0.859439
  H      -6.352061     -0.962466      1.384622
  H      -6.416990      1.383881      2.264129
  H      -2.033390     -0.871823      1.766077
  H      -1.794583     -3.407428      4.301417
  H      -8.069719     -7.863577     13.875000
  H      -7.217574     -6.292158     13.792142
  H      -8.944241     -6.381807     13.383579
  H      -7.686242     -5.216038     11.556664
  H      -6.963047     -8.118819      9.331989
  H      -6.445800     -7.771625      6.904707
  H      -7.270254     -3.279993      5.256689
  H      -5.575630     -3.240576      5.657095
  H      -8.603673     -1.093139      5.091065
  H      -8.350270      1.324537      4.495270
  H      -4.385003     -1.165439      5.935523
  H      -7.390036     -3.842887      9.769559
  N      -2.757123      4.378762      2.638985
  N      -2.351989      5.157354      1.917717
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.520415334601
  N      -3.232469      4.514673      5.367294
  Mo     -3.428346      2.998431      3.957759
  N      -4.050126      1.446738      5.305545
  C      -2.955116      0.816168      6.029350
  C      -1.969032      1.894890      6.409203
  N      -1.523912      2.627721      5.181825
  C      -0.958573      3.955659      5.561120
  C      -2.075406      4.821726      6.154818
  C      -0.504711      1.777149      4.465250
  C      -0.787568      1.739236      2.961286
  N      -2.209574      1.782055      2.809816
  H      -1.786482      5.886513      6.085729
  H      -2.227627      4.605134      7.232091
  H      -0.575130      4.413631      4.640073
  H      -0.121747      3.823790      6.268691
  H      -0.326298      0.843822      2.512074
  H      -0.347477      2.621309      2.461446
  H      -0.596496      0.759632      4.862316
  H       0.509933      2.141192      4.699796
  H      -3.303641      0.330460      6.959032
  H      -2.455465      0.023833      5.431398
  H      -2.476368      2.603216      7.072837
  H      -1.086321      1.488684      6.932125
  C     -11.530228      1.196014      5.910948
  C     -10.544386      2.151368      6.585892
  O     -10.632567      3.378440      6.491050
  N      -9.556978      1.512431      7.306227
  C      -8.436713      2.053737      7.961355
  C      -7.463113      1.150797      8.403987
  C      -6.320753      1.611992      9.034504
  C      -6.151577      2.972682      9.239046
  F      -4.993608      3.391708      9.816951
  C      -7.100496      3.902531      8.805334
  C      -6.888382      5.374459      8.964349
  O      -6.361238      5.854539      9.962470
  C      -7.267618      6.238138      7.748503
  C      -6.557146      5.672537      6.538761
  C      -7.266415      5.093644      5.469598
  C      -6.564389      4.367725      4.504518
  N      -5.234743      4.244180      4.537177
  C      -4.521597      4.857343      5.544043
  C      -5.159879      5.578526      6.568537
  C      -8.245407      3.422658      8.154566
  C       1.848885     -3.805734      6.392733
  C       0.659920     -3.626911      5.468304
  O      -0.176912     -2.736547      5.616843
  N       0.618071     -4.555835      4.446318
  C      -0.288356     -4.642664      3.375969
  C       0.092883     -5.399217      2.252990
  C      -0.752190     -5.518830      1.156905
  C      -1.967963     -4.851189      1.172337
  F      -2.791274     -4.988939      0.100248
  C      -2.383373     -4.095714      2.271807
  C      -3.685616     -3.358013      2.314777
  O      -4.355739     -3.343527      3.341336
  C      -4.086617     -2.532877      1.078070
  C      -4.156634     -1.070154      1.459397
  C      -5.390279     -0.414813      1.557040
  C      -5.433467      0.884547      2.060186
  N      -4.331937      1.539908      2.435479
  C      -3.111553      0.923279      2.302931
  C      -2.990128     -0.385834      1.808379
  C      -1.541474     -4.021986      3.388684
  C      -7.826573     -6.844649     13.385324
  C      -7.519471     -7.172569     11.934379
  O      -7.356121     -8.320482     11.529908
  N      -7.439138     -6.058991     11.122895
  C      -7.180452     -5.977088      9.742597
  C      -6.930734     -7.099632      8.932675
  C      -6.683479     -6.921459      7.573663
  C      -6.678879     -5.647824      7.018009
  F      -6.436652     -5.552765      5.684476
  C      -6.919934     -4.504358      7.792200
  C      -6.930780     -3.080066      7.311719
  O      -7.209397     -2.188220      8.108534
  C      -6.579989     -2.774746      5.867613
  C      -6.514749     -1.308453      5.554647
  C      -7.653199     -0.600675      5.140012
  C      -7.489306      0.741731      4.804072
  N      -6.333545      1.402429      4.856632
  C      -5.221458      0.742837      5.280024
  C      -5.305746     -0.633253      5.638153
  C      -7.171309     -4.708803      9.158897
  H     -11.017924      0.554351      5.181434
  H     -12.032906      0.537329      6.638863
  H     -12.279853      1.785459      5.404301
  H      -9.564513      0.493333      7.257152
  H      -7.572661      0.083745      8.215542
  H      -5.543767      0.916950      9.352713
  H      -6.951012      7.264959      7.982978
  H      -8.358685      6.237935      7.592420
  H      -8.355813      5.146278      5.425251
  H      -7.080256      3.849507      3.694430
  H      -4.581012      5.984582      7.401461
  H      -8.998679      4.115238      7.784282
  H       2.792660     -3.722504      5.835213
  H       1.818231     -3.029813      7.164400
  H       1.827366     -4.795845      6.870831
  H       1.407350     -5.195260      4.393540
  H       1.063608     -5.898912      2.237234
  H      -0.476262     -6.119681      0.290288
  H      -3.373656     -2.684051      0.266405
  H      -5.072146     -2.889116      0.739067
  H      -6.309689     -0.923321      1.272274
  H      -6.371436      1.412797      2.184795
  H      -2.014506     -0.867992      1.768564
  H      -1.865972     -3.453177      4.256038
  H      -7.882558     -7.777283     13.955576
  H      -7.040654     -6.207189     13.816306
  H      -8.785658     -6.306214     13.472024
  H      -7.594217     -5.164967     11.579116
  H      -6.933922     -8.091972      9.375863
  H      -6.490081     -7.776621      6.927789
  H      -7.322717     -3.281083      5.229855
  H      -5.627448     -3.264862      5.617935
  H      -8.624951     -1.089800      5.049930
  H      -8.350293      1.327600      4.460911
  H      -4.411339     -1.193585      5.911113
  H      -7.359673     -3.817888      9.760213
  N      -2.720833      4.376842      2.683820
  N      -2.290328      5.159506      1.969854
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.521689226225
  N      -3.237392      4.517702      5.358370
  Mo     -3.437966      2.994512      3.956381
  N      -4.031518      1.431636      5.297057
  C      -2.923936      0.814255      6.010929
  C      -1.946375      1.905248      6.384814
  N      -1.521821      2.642892      5.153475
  C      -0.961720      3.977701      5.525359
  C      -2.075602      4.836668      6.130272
  C      -0.506550      1.799206      4.426061
  C      -0.813423      1.739601      2.930131
  N      -2.234710      1.775499      2.799231
  H      -1.795763      5.903648      6.057051
  H      -2.211938      4.620664      7.207753
  H      -0.591905      4.437919      4.600511
  H      -0.116194      3.853106      6.223827
  H      -0.359235      0.838536      2.485837
  H      -0.381826      2.615303      2.413899
  H      -0.575546      0.784694      4.835214
  H       0.503916      2.180015      4.638302
  H      -3.258950      0.320915      6.938943
  H      -2.420042      0.031822      5.406940
  H      -2.454542      2.608344      7.052155
  H      -1.054025      1.511136      6.899193
  C     -11.377371      1.051418      6.000907
  C     -10.424228      2.035990      6.660474
  O     -10.553596      3.259228      6.553493
  N      -9.419135      1.426750      7.355107
  C      -8.313957      2.002765      7.988056
  C      -7.308246      1.130359      8.424595
  C      -6.179903      1.633008      9.056453
  C      -6.054756      3.000831      9.262691
  F      -4.907856      3.457781      9.847668
  C      -7.033425      3.900158      8.827192
  C      -6.858796      5.380814      8.977307
  O      -6.339983      5.882457      9.969802
  C      -7.261886      6.226310      7.756952
  C      -6.554247      5.663907      6.545584
  C      -7.267155      5.071032      5.487361
  C      -6.570488      4.344710      4.522096
  N      -5.241573      4.231351      4.545217
  C      -4.525042      4.856542      5.540970
  C      -5.157696      5.583650      6.563291
  C      -8.165623      3.380870      8.176899
  C       1.711289     -3.710398      6.450224
  C       0.551073     -3.553045      5.491005
  O      -0.304840     -2.681243      5.613932
  N       0.555995     -4.478188      4.468730
  C      -0.320628     -4.574857      3.374926
  C       0.101290     -5.309883      2.252603
  C      -0.719649     -5.437553      1.137523
  C      -1.951613     -4.798332      1.133811
  F      -2.750453     -4.946271      0.043951
  C      -2.404888     -4.061394      2.230960
  C      -3.726183     -3.352225      2.257941
  O      -4.413419     -3.355620      3.274758
  C      -4.126213     -2.520517      1.023929
  C      -4.188337     -1.060916      1.426146
  C      -5.425001     -0.406029      1.544320
  C      -5.465851      0.885290      2.064368
  N      -4.360206      1.533946      2.437148
  C      -3.134861      0.922889      2.284672
  C      -3.017599     -0.381551      1.774030
  C      -1.586877     -3.982525      3.366224
  C      -8.050598     -6.793549     13.360711
  C      -7.672647     -7.139417     11.935593
  O      -7.487862     -8.291792     11.554327
  N      -7.558920     -6.036265     11.117614
  C      -7.239784     -5.971374      9.753423
  C      -6.951468     -7.103489      8.969559
  C      -6.649330     -6.942531      7.623409
  C      -6.628541     -5.676343      7.054983
  F      -6.333858     -5.596953      5.734535
  C      -6.905268     -4.523878      7.803785
  C      -6.906680     -3.108029      7.305237
  O      -7.221644     -2.206654      8.077173
  C      -6.523412     -2.820611      5.866980
  C      -6.465505     -1.355966      5.540415
  C      -7.609721     -0.662293      5.115134
  C      -7.458545      0.680800      4.776554
  N      -6.310536      1.354595      4.835847
  C      -5.192561      0.709768      5.267165
  C      -5.262409     -0.668226      5.627063
  C      -7.211034     -4.710636      9.158050
  H     -10.840856      0.398534      5.289657
  H     -11.856182      0.405977      6.749219
  H     -12.151385      1.617111      5.463808
  H      -9.393924      0.408719      7.300901
  H      -7.384718      0.056637      8.235698
  H      -5.378075      0.965379      9.378984
  H      -6.961895      7.260828      7.981323
  H      -8.353817      6.204703      7.609702
  H      -8.355725      5.112312      5.453846
  H      -7.089166      3.816739      3.721265
  H      -4.575023      5.999931      7.387115
  H      -8.942961      4.049857      7.803178
  H       2.671250     -3.613363      5.923418
  H       1.644621     -2.935827      7.216331
  H       1.686894     -4.697951      6.930150
  H       1.356914     -5.101541      4.435957
  H       1.083557     -5.786850      2.253130
  H      -0.413237     -6.023153      0.271408
  H      -3.414773     -2.674809      0.202298
  H      -5.120959     -2.862080      0.685169
  H      -6.347589     -0.909818      1.260095
  H      -6.406103      1.414326      2.202168
  H      -2.040835     -0.864233      1.718671
  H      -1.942859     -3.433007      4.232346
  H      -8.133682     -7.718661     13.936514
  H      -7.289591     -6.146449     13.821247
  H      -9.009665     -6.259046     13.393398
  H      -7.738784     -5.136911     11.554296
  H      -6.969252     -8.089899      9.422685
  H      -6.426498     -7.805426      6.997200
  H      -7.250362     -3.341290      5.220571
  H      -5.564119     -3.307511      5.638897
  H      -8.576533     -1.161711      5.024408
  H      -8.324656      1.255811      4.427068
  H      -4.362885     -1.217916      5.907767
  H      -7.429529     -3.812710      9.738904
  N      -2.751777      4.374967      2.684523
  N      -2.342556      5.156956      1.969745
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.521339752395
  N      -3.228241      4.530346      5.327422
  Mo     -3.418750      2.994424      3.939353
  N      -4.026128      1.442111      5.288094
  C      -2.925648      0.826720      6.012502
  C      -1.949279      1.920196      6.384647
  N      -1.515006      2.647293      5.148075
  C      -0.955093      3.985440      5.512394
  C      -2.070424      4.853370      6.102530
  C      -0.496386      1.790716      4.435578
  C      -0.798762      1.705141      2.939233
  N      -2.220050      1.754843      2.804928
  H      -1.787085      5.919142      6.022034
  H      -2.212867      4.646702      7.181320
  H      -0.576218      4.435952      4.585401
  H      -0.115495      3.864244      6.218558
  H      -0.351757      0.788779      2.513118
  H      -0.353759      2.567717      2.406945
  H      -0.564900      0.783226      4.866443
  H       0.513226      2.175247      4.642256
  H      -3.269893      0.339051      6.941773
  H      -2.419103      0.040868      5.416811
  H      -2.461688      2.631847      7.041703
  H      -1.060428      1.531763      6.909171
  C     -11.251534      0.907427      6.023283
  C     -10.323246      1.908268      6.639665
  O     -10.467014      3.118433      6.509478
  N      -9.310738      1.338016      7.372838
  C      -8.211015      1.962301      8.023617
  C      -7.167594      1.129508      8.488926
  C      -6.051743      1.694410      9.110568
  C      -5.975225      3.080972      9.263259
  F      -4.850929      3.596424      9.769841
  C      -6.984540      3.937916      8.813983
  C      -6.841422      5.429466      8.910981
  O      -6.341879      5.965403      9.888255
  C      -7.262182      6.246486      7.681034
  C      -6.549161      5.687648      6.475212
  C      -7.252986      5.088477      5.416364
  C      -6.548169      4.359218      4.460626
  N      -5.220580      4.243289      4.498366
  C      -4.514632      4.875662      5.493706
  C      -5.154562      5.614767      6.500670
  C      -8.104345      3.356801      8.188784
  C       1.482497     -3.700332      6.601484
  C       0.358326     -3.533300      5.600482
  O      -0.506484     -2.666641      5.701530
  N       0.402623     -4.448427      4.568334
  C      -0.436692     -4.532627      3.442096
  C       0.027247     -5.248080      2.322042
  C      -0.755604     -5.363429      1.177002
  C      -1.991467     -4.730632      1.142827
  F      -2.750151     -4.861953      0.021397
  C      -2.485298     -4.012335      2.236041
  C      -3.808058     -3.307415      2.227311
  O      -4.524766     -3.318859      3.216726
  C      -4.182117     -2.485229      0.989534
  C      -4.223222     -1.031932      1.396915
  C      -5.453823     -0.354611      1.523686
  C      -5.472779      0.932331      2.056899
  N      -4.353585      1.557305      2.437128
  C      -3.135029      0.921928      2.279185
  C      -3.038108     -0.378125      1.751992
  C      -1.705838     -3.946595      3.400541
  C      -8.011299     -6.900873     13.343001
  C      -7.632261     -7.222472     11.906039
  O      -7.442251     -8.371188     11.502959
  N      -7.524661     -6.102601     11.104522
  C      -7.208401     -6.014337      9.735722
  C      -6.917032     -7.135850      8.929301
  C      -6.620838     -6.952144      7.578559
  C      -6.609316     -5.673462      7.027998
  F      -6.323132     -5.569387      5.700751
  C      -6.888796     -4.531408      7.799181
  C      -6.899720     -3.107009      7.313280
  O      -7.224036     -2.210732      8.094313
  C      -6.524167     -2.809504      5.870073
  C      -6.469025     -1.342848      5.545634
  C      -7.612137     -0.649048      5.126048
  C      -7.459862      0.692838      4.784813
  N      -6.310590      1.365192      4.835345
  C      -5.192942      0.721656      5.263517
  C      -5.265386     -0.655849      5.626600
  C      -7.188113     -4.740358      9.158168
  H     -10.707688      0.237807      5.343203
  H     -11.717345      0.289688      6.806597
  H     -12.029640      1.447311      5.452165
  H      -9.260446      0.325274      7.333435
  H      -7.212244      0.041864      8.314144
  H      -5.228248      1.068362      9.433808
  H      -6.980658      7.285665      7.891594
  H      -8.350736      6.203601      7.538874
  H      -8.340572      5.126039      5.376170
  H      -7.058017      3.825071      3.660491
  H      -4.578571      6.036290      7.324900
  H      -8.901465      3.985857      7.814390
  H       2.460318     -3.595922      6.111997
  H       1.383845     -2.934303      7.375694
  H       1.446345     -4.696438      7.067772
  H       1.206553     -5.070664      4.556215
  H       1.012211     -5.718465      2.347764
  H      -0.416281     -5.932766      0.311450
  H      -3.462157     -2.649273      0.174298
  H      -5.174052     -2.811169      0.646770
  H      -6.389463     -0.838318      1.235713
  H      -6.407775      1.477174      2.199811
  H      -2.067948     -0.877614      1.692952
  H      -2.094821     -3.413230      4.262566
  H      -8.090093     -7.838464     13.904807
  H      -7.252798     -6.259507     13.815532
  H      -8.973909     -6.366373     13.386259
  H      -7.708907     -5.208765     11.559078
  H      -6.929194     -8.131314      9.368335
  H      -6.396727     -7.806423      6.934693
  H      -7.253684     -3.329963      5.226282
  H      -5.564350     -3.297683      5.632266
  H      -8.578740     -1.147056      5.040959
  H      -8.326355      1.266538      4.435996
  H      -4.366396     -1.206268      5.900460
  H      -7.410265     -3.850350      9.756011
  N      -2.707983      4.362238      2.669769
  N      -2.284282      5.132171      1.953701
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.523295446354
  N      -3.228449      4.504615      5.343352
  Mo     -3.412216      2.966022      3.958710
  N      -4.015479      1.412824      5.301877
  C      -2.918095      0.800742      6.037706
  C      -1.948787      1.899434      6.410250
  N      -1.509350      2.622595      5.171751
  C      -0.952506      3.962737      5.535573
  C      -2.071855      4.831126      6.120389
  C      -0.488323      1.765184      4.461755
  C      -0.789774      1.670701      2.964374
  N      -2.210497      1.726444      2.830573
  H      -1.790207      5.897346      6.038164
  H      -2.217672      4.626530      7.199687
  H      -0.571892      4.411927      4.608235
  H      -0.114542      3.844365      6.244865
  H      -0.347216      0.748119      2.546409
  H      -0.338986      2.527078      2.425563
  H      -0.552527      0.759574      4.898220
  H       0.520385      2.154365      4.664220
  H      -3.267431      0.316277      6.968890
  H      -2.403089      0.010787      5.449881
  H      -2.467593      2.614401      7.061140
  H      -1.062492      1.513836      6.943965
  C     -11.158525      0.825455      5.982542
  C     -10.261208      1.857250      6.637875
  O     -10.447282      3.068159      6.516395
  N      -9.233057      1.307803      7.366697
  C      -8.156465      1.944805      8.002047
  C      -7.111576      1.125214      8.461873
  C      -6.013127      1.692818      9.107273
  C      -5.956294      3.071838      9.280474
  F      -4.839460      3.591790      9.859069
  C      -6.971974      3.920023      8.807173
  C      -6.853982      5.411089      8.913321
  O      -6.368209      5.951940      9.896286
  C      -7.277307      6.219579      7.676647
  C      -6.556708      5.658152      6.476212
  C      -7.256219      5.051908      5.419332
  C      -6.546603      4.320026      4.469067
  N      -5.219131      4.210611      4.509580
  C      -4.516694      4.850001      5.503254
  C      -5.160920      5.590802      6.505375
  C      -8.073395      3.333351      8.165078
  C       1.403708     -3.642066      6.592077
  C       0.283027     -3.490423      5.585185
  O      -0.595352     -2.639435      5.681189
  N       0.350679     -4.395163      4.550167
  C      -0.478683     -4.481820      3.417567
  C       0.013212     -5.166046      2.290356
  C      -0.754590     -5.274878      1.135552
  C      -2.003512     -4.665963      1.099753
  F      -2.744781     -4.786124     -0.033582
  C      -2.526677     -3.981255      2.200741
  C      -3.859970     -3.297510      2.185503
  O      -4.594519     -3.342836      3.165727
  C      -4.219072     -2.455281      0.955447
  C      -4.241870     -1.010356      1.380737
  C      -5.462627     -0.323354      1.519423
  C      -5.468908      0.954244      2.075087
  N      -4.344843      1.560244      2.465258
  C      -3.136094      0.912249      2.292281
  C      -3.050472     -0.376815      1.742087
  C      -1.762302     -3.923326      3.374565
  C      -8.033523     -6.803614     13.365594
  C      -7.655032     -7.150719     11.937816
  O      -7.474952     -8.305204     11.553521
  N      -7.535090     -6.046664     11.121167
  C      -7.216046     -5.982638      9.754559
  C      -6.934053     -7.116329      8.966635
  C      -6.634011     -6.955566      7.617153
  C      -6.610009     -5.688062      7.049684
  F      -6.321826     -5.607497      5.724739
  C      -6.881185     -4.534475      7.802149
  C      -6.884053     -3.118079      7.299242
  O      -7.205223     -2.211750      8.068062
  C      -6.506597     -2.835225      5.856456
  C      -6.450584     -1.371613      5.531393
  C      -7.592315     -0.678555      5.104089
  C      -7.440596      0.665011      4.768525
  N      -6.293435      1.339097      4.832523
  C      -5.178695      0.692218      5.266639
  C      -5.248674     -0.684716      5.623868
  C      -7.183661     -4.720738      9.160124
  H     -10.584716      0.194669      5.285249
  H     -11.614541      0.165806      6.739046
  H     -11.950741      1.345824      5.429190
  H      -9.153201      0.295637      7.320241
  H      -7.142387      0.044394      8.287441
  H      -5.182159      1.075666      9.455826
  H      -7.009298      7.265754      7.879054
  H      -8.366093      6.162844      7.532901
  H      -8.344097      5.084482      5.377094
  H      -7.052930      3.778829      3.670525
  H      -4.587678      6.018354      7.329004
  H      -8.872727      3.953318      7.787345
  H       2.384400     -3.520413      6.104953
  H       1.287127     -2.881497      7.364719
  H       1.380056     -4.637917      7.061205
  H       1.166923     -5.000595      4.539075
  H       1.010521     -5.614620      2.316218
  H      -0.392371     -5.818640      0.262412
  H      -3.499690     -2.613001      0.143881
  H      -5.209311     -2.763395      0.606668
  H      -6.400712     -0.793264      1.225512
  H      -6.396587      1.504592      2.229923
  H      -2.086437     -0.883934      1.672668
  H      -2.173224     -3.413831      4.241193
  H      -8.123967     -7.729532     13.939828
  H      -7.269634     -6.162918     13.830792
  H      -8.988787     -6.260843     13.397072
  H      -7.711690     -5.146246     11.560698
  H      -6.956315     -8.103044      9.418775
  H      -6.417129     -7.819437      6.987190
  H      -7.237010     -3.356206      5.213771
  H      -5.547796     -3.325347      5.621414
  H      -8.557452     -1.179457      5.005689
  H      -8.304993      1.238207      4.410864
  H      -4.349928     -1.233991      5.904295
  H      -7.399450     -3.821944      9.743477
  N      -2.703343      4.332247      2.683609
  N      -2.268752      5.099143      1.966652
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.523588818495
  N      -3.219128      4.486923      5.374642
  Mo     -3.411558      2.971373      3.971651
  N      -4.015985      1.392743      5.273370
  C      -2.920665      0.772363      6.003916
  C      -1.952840      1.864574      6.398620
  N      -1.507960      2.606695      5.176243
  C      -0.945976      3.936207      5.561873
  C      -2.062388      4.799992      6.156940
  C      -0.489413      1.763752      4.452600
  C      -0.799778      1.679976      2.958204
  N      -2.220675      1.734091      2.825382
  H      -1.775793      5.865412      6.088388
  H      -2.211285      4.582103      7.232886
  H      -0.561228      4.397872      4.644390
  H      -0.110646      3.803422      6.269970
  H      -0.359810      0.765130      2.533290
  H      -0.352096      2.537610      2.427401
  H      -0.543366      0.756826      4.879607
  H       0.519203      2.159126      4.649572
  H      -3.273918      0.272703      6.922842
  H      -2.400947     -0.006315      5.406718
  H      -2.473457      2.566100      7.057671
  H      -1.069749      1.469411      6.927639
  C     -11.164511      0.847291      6.015356
  C     -10.267743      1.884251      6.674954
  O     -10.466939      3.097727      6.567567
  N      -9.227263      1.332270      7.372590
  C      -8.147093      1.965678      7.998857
  C      -7.097890      1.145618      8.439349
  C      -6.000167      1.707793      9.068346
  C      -5.943135      3.078241      9.272242
  F      -4.823638      3.594644      9.848506
  C      -6.958813      3.925253      8.830494
  C      -6.838313      5.412982      8.956476
  O      -6.348115      5.952542      9.944438
  C      -7.260217      6.220896      7.721721
  C      -6.541227      5.655737      6.518526
  C      -7.245803      5.051558      5.461608
  C      -6.542880      4.319759      4.506199
  N      -5.213793      4.208865      4.539569
  C      -4.505730      4.840008      5.537180
  C      -5.145255      5.580606      6.543719
  C      -8.065955      3.348839      8.176953
  C       1.173466     -3.645834      6.754285
  C       0.098338     -3.470419      5.698581
  O      -0.765325     -2.593785      5.763033
  N       0.191115     -4.385837      4.664877
  C      -0.584794     -4.470877      3.495406
  C      -0.041613     -5.158194      2.396495
  C      -0.749108     -5.269686      1.207214
  C      -1.989822     -4.661583      1.107899
  F      -2.674065     -4.791295     -0.057717
  C      -2.564738     -3.975854      2.180112
  C      -3.896260     -3.299327      2.108388
  O      -4.662494     -3.342104      3.061137
  C      -4.208223     -2.443090      0.872834
  C      -4.228534     -0.992788      1.306780
  C      -5.447565     -0.308891      1.421237
  C      -5.460891      0.964454      1.990612
  N      -4.345660      1.565625      2.413525
  C      -3.132307      0.927522      2.259159
  C      -3.044437     -0.360347      1.698595
  C      -1.861053     -3.914294      3.388540
  C      -7.871568     -6.759146     13.366921
  C      -7.518727     -7.118601     11.937817
  O      -7.325623     -8.272847     11.568698
  N      -7.435440     -6.025107     11.101792
  C      -7.144561     -5.974759      9.729811
  C      -6.860972     -7.113821      8.956524
  C      -6.585157     -6.967871      7.602536
  C      -6.585226     -5.709456      7.016427
  F      -6.314601     -5.644241      5.690008
  C      -6.858758     -4.550418      7.754011
  C      -6.878142     -3.142426      7.235710
  O      -7.190748     -2.235901      7.998668
  C      -6.501473     -2.868753      5.793661
  C      -6.438546     -1.406721      5.455175
  C      -7.579843     -0.716336      5.017956
  C      -7.431307      0.630951      4.691453
  N      -6.288819      1.312089      4.775643
  C      -5.174105      0.667558      5.215416
  C      -5.238575     -0.713940      5.558778
  C      -7.139103     -4.722125      9.116145
  H     -10.593632      0.231400      5.305986
  H     -11.603906      0.172883      6.762787
  H     -11.967150      1.366378      5.481702
  H      -9.136955      0.318379      7.303758
  H      -7.133252      0.071694      8.251470
  H      -5.166486      1.094070      9.394924
  H      -6.990604      7.267965      7.925473
  H      -8.351524      6.164089      7.576198
  H      -8.334210      5.088025      5.423531
  H      -7.057439      3.781674      3.710089
  H      -4.567625      6.003430      7.367283
  H      -8.878418      3.978656      7.780362
  H       2.176325     -3.553365      6.316025
  H       1.047064     -2.873906      7.522796
  H       1.101358     -4.639395      7.217223
  H       0.996958     -5.004873      4.690548
  H       0.948540     -5.607780      2.472915
  H      -0.347002     -5.816988      0.356041
  H      -3.467526     -2.602564      0.087058
  H      -5.199551     -2.739311      0.491378
  H      -6.377513     -0.777684      1.101838
  H      -6.387770      1.516667      2.129602
  H      -2.081586     -0.870602      1.642447
  H      -2.317937     -3.406191      4.232412
  H      -7.931835     -7.677495     13.957655
  H      -7.107158     -6.099005     13.802834
  H      -8.837404     -6.234311     13.412429
  H      -7.617346     -5.123017     11.529767
  H      -6.861423     -8.094114      9.424283
  H      -6.366526     -7.836190      6.984094
  H      -7.236719     -3.388916      5.156283
  H      -5.547380     -3.362478      5.562706
  H      -8.542760     -1.222062      4.910170
  H      -8.295867      1.203247      4.332777
  H      -4.338820     -1.258230      5.850999
  H      -7.354742     -3.819502      9.688784
  N      -2.710445      4.355761      2.707699
  N      -2.278589      5.131789      1.998712
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.524977298844
  N      -3.215193      4.472221      5.357734
  Mo     -3.407952      2.945930      3.964220
  N      -4.007450      1.368413      5.270254
  C      -2.910592      0.752294      6.001620
  C      -1.945773      1.849467      6.392072
  N      -1.504607      2.588163      5.164725
  C      -0.942382      3.920696      5.544254
  C      -2.057445      4.789195      6.136117
  C      -0.486825      1.740149      4.441947
  C      -0.807071      1.630935      2.949023
  N      -2.228127      1.691735      2.824823
  H      -1.770405      5.854121      6.061167
  H      -2.203895      4.577473      7.213720
  H      -0.557750      4.377932      4.623614
  H      -0.106508      3.790823      6.253271
  H      -0.375025      0.702628      2.537960
  H      -0.355919      2.476603      2.398249
  H      -0.528876      0.738735      4.886178
  H       0.519947      2.144748      4.624290
  H      -3.262855      0.253404      6.921653
  H      -2.388345     -0.025559      5.406800
  H      -2.467585      2.553604      7.048470
  H      -1.060695      1.460182      6.922195
  C     -11.059127      0.755153      6.078622
  C     -10.182254      1.815088      6.721180
  O     -10.408351      3.022085      6.615835
  N      -9.122966      1.291654      7.417662
  C      -8.048344      1.955237      8.032947
  C      -6.973152      1.160955      8.474645
  C      -5.883644      1.754216      9.097827
  C      -5.861007      3.131189      9.275255
  F      -4.749770      3.676601      9.842238
  C      -6.900307      3.951946      8.825682
  C      -6.806215      5.442470      8.931319
  O      -6.326358      6.000857      9.911704
  C      -7.246977      6.229151      7.689786
  C      -6.533235      5.657788      6.488395
  C      -7.238563      5.042494      5.438898
  C      -6.536315      4.300766      4.489285
  N      -5.207190      4.190035      4.522492
  C      -4.499705      4.831805      5.513623
  C      -5.138308      5.585322      6.511018
  C      -7.996829      3.342688      8.200467
  C       1.001432     -3.518921      6.824074
  C      -0.041804     -3.377277      5.733634
  O      -0.941526     -2.538902      5.769564
  N       0.121702     -4.277670      4.702696
  C      -0.613055     -4.376704      3.509337
  C      -0.008171     -5.018604      2.415805
  C      -0.678584     -5.139376      1.205440
  C      -1.943375     -4.582521      1.080329
  F      -2.588585     -4.719822     -0.106658
  C      -2.577443     -3.940522      2.146491
  C      -3.933448     -3.311297      2.051729
  O      -4.722982     -3.394020      2.987892
  C      -4.241027     -2.446816      0.819733
  C      -4.253191     -1.002585      1.274389
  C      -5.470578     -0.312748      1.400762
  C      -5.474297      0.954238      1.977306
  N      -4.353793      1.542592      2.403130
  C      -3.143397      0.899042      2.245425
  C      -3.064376     -0.382509      1.671017
  C      -1.909977     -3.874423      3.375155
  C      -7.938494     -6.791110     13.361904
  C      -7.577129     -7.148179     11.932802
  O      -7.391129     -8.303617     11.558370
  N      -7.478930     -6.050912     11.103106
  C      -7.179226     -5.997243      9.732157
  C      -6.901785     -7.136426      8.953045
  C      -6.619516     -6.987670      7.599166
  C      -6.607223     -5.726086      7.018964
  F      -6.333283     -5.656971      5.691428
  C      -6.873377     -4.566934      7.762498
  C      -6.881072     -3.157840      7.246114
  O      -7.195460     -2.247337      8.007576
  C      -6.506367     -2.889714      5.800393
  C      -6.436376     -1.428508      5.461163
  C      -7.575030     -0.736141      5.023021
  C      -7.423649      0.610077      4.696058
  N      -6.279983      1.287865      4.779688
  C      -5.166427      0.641636      5.217578
  C      -5.234381     -0.739854      5.563534
  C      -7.160290     -4.741092      9.124680
  H     -10.477784      0.148962      5.367373
  H     -11.473792      0.073657      6.835986
  H     -11.878496      1.250671      5.548959
  H      -9.006682      0.281881      7.344895
  H      -6.988361      0.082302      8.299603
  H      -5.030069      1.163249      9.440138
  H      -6.988568      7.279640      7.878348
  H      -8.336384      6.158610      7.554936
  H      -8.326664      5.076990      5.403321
  H      -7.051413      3.752864      3.700450
  H      -4.559973      6.016141      7.329560
  H      -8.817999      3.944611      7.831186
  H       2.015107     -3.389591      6.416335
  H       0.819807     -2.758240      7.587892
  H       0.949528     -4.515387      7.287718
  H       0.950480     -4.863576      4.750854
  H       0.999586     -5.426179      2.513343
  H      -0.229642     -5.653658      0.357699
  H      -3.497582     -2.607011      0.028037
  H      -5.235142     -2.728900      0.434201
  H      -6.404805     -0.771075      1.078210
  H      -6.398600      1.511528      2.119611
  H      -2.104546     -0.897477      1.607650
  H      -2.414148     -3.405217      4.213207
  H      -8.012754     -7.712076     13.947188
  H      -7.172459     -6.140424     13.808707
  H      -8.898482     -6.256051     13.401760
  H      -7.657012     -5.148318     11.535591
  H      -6.913357     -8.118851      9.415977
  H      -6.406721     -7.856033      6.975943
  H      -7.247345     -3.405435      5.166386
  H      -5.557479     -3.391933      5.563990
  H      -8.537921     -1.239882      4.915858
  H      -8.286278      1.183740      4.335673
  H      -4.336316     -1.286286      5.854797
  H      -7.372053     -3.838441      9.701495
  N      -2.700237      4.320672      2.693869
  N      -2.265952      5.086338      1.975165
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.525751941796
  N      -3.205273      4.454766      5.349681
  Mo     -3.388329      2.927324      3.960545
  N      -3.993888      1.352202      5.260445
  C      -2.902546      0.735086      5.998373
  C      -1.942770      1.832920      6.394173
  N      -1.493468      2.569322      5.167393
  C      -0.932462      3.902078      5.549311
  C      -2.050532      4.772705      6.132507
  C      -0.472160      1.716677      4.450860
  C      -0.791739      1.592372      2.958890
  N      -2.211897      1.665178      2.837309
  H      -1.761560      5.837120      6.056646
  H      -2.203289      4.563553      7.209762
  H      -0.539839      4.356832      4.630502
  H      -0.102052      3.771577      6.263973
  H      -0.368513      0.654820      2.559631
  H      -0.330083      2.427227      2.398211
  H      -0.511628      0.719407      4.908439
  H       0.534015      2.126839      4.627267
  H      -3.260780      0.234511      6.914703
  H      -2.375306     -0.040212      5.409291
  H      -2.469244      2.539555      7.045188
  H      -1.060604      1.446469      6.931111
  C     -10.906345      0.594912      6.103559
  C     -10.066233      1.684888      6.735345
  O     -10.336927      2.881622      6.625804
  N      -8.985181      1.202278      7.434954
  C      -7.929351      1.906993      8.040309
  C      -6.825992      1.151681      8.481829
  C      -5.755249      1.787855      9.108225
  C      -5.779540      3.168732      9.276233
  F      -4.689185      3.754473      9.827309
  C      -6.847489      3.953897      8.814221
  C      -6.798873      5.451891      8.892452
  O      -6.338640      6.034989      9.861012
  C      -7.259610      6.210496      7.638972
  C      -6.535258      5.638902      6.445714
  C      -7.231295      5.014446      5.396927
  C      -6.519188      4.273401      4.454990
  N      -5.190450      4.168267      4.499135
  C      -4.492446      4.816664      5.491438
  C      -5.139138      5.575429      6.477657
  C      -7.925475      3.299794      8.192183
  C       0.686573     -3.472930      6.976422
  C      -0.291153     -3.323186      5.832054
  O      -1.187311     -2.483031      5.821740
  N      -0.077134     -4.220383      4.807413
  C      -0.755998     -4.309609      3.578716
  C      -0.092202     -4.924963      2.500916
  C      -0.706956     -5.034670      1.258124
  C      -1.974841     -4.492535      1.086390
  F      -2.563996     -4.618523     -0.132668
  C      -2.666490     -3.877755      2.135292
  C      -4.025119     -3.262024      1.991658
  O      -4.852178     -3.371421      2.890408
  C      -4.290430     -2.385140      0.760522
  C      -4.280183     -0.952171      1.235057
  C      -5.489180     -0.240508      1.383683
  C      -5.471204      1.014505      1.990442
  N      -4.337804      1.572700      2.421554
  C      -3.140849      0.901847      2.244798
  C      -3.078618     -0.364951      1.641540
  C      -2.054801     -3.823346      3.395510
  C      -7.873285     -6.783314     13.356215
  C      -7.518927     -7.144367     11.924635
  O      -7.331334     -8.302260     11.552584
  N      -7.429587     -6.048576     11.089778
  C      -7.139260     -5.998159      9.714677
  C      -6.865668     -7.140514      8.934996
  C      -6.594128     -6.993811      7.576212
  C      -6.589305     -5.731373      6.991987
  F      -6.326776     -5.663903      5.659496
  C      -6.852164     -4.569393      7.735739
  C      -6.867582     -3.158979      7.212781
  O      -7.177343     -2.241458      7.973959
  C      -6.503094     -2.895922      5.761639
  C      -6.430723     -1.435544      5.429054
  C      -7.565203     -0.739025      4.993848
  C      -7.411124      0.608973      4.679082
  N      -6.266119      1.282456      4.767373
  C      -5.155588      0.628860      5.200513
  C      -5.227813     -0.752361      5.538848
  C      -7.127493     -4.741349      9.103072
  H     -10.305024      0.004583      5.395366
  H     -11.292717     -0.095537      6.868335
  H     -11.744946      1.057238      5.570971
  H      -8.828460      0.199900      7.360642
  H      -6.810705      0.068858      8.313969
  H      -4.885776      1.233477      9.449657
  H      -7.028910      7.271017      7.810521
  H      -8.347518      6.110337      7.507910
  H      -8.319785      5.042651      5.355079
  H      -7.025298      3.718283      3.666427
  H      -4.567276      6.013058      7.297279
  H      -8.768440      3.869520      7.813477
  H       1.718505     -3.348030      6.628445
  H       0.465911     -2.712682      7.730278
  H       0.606352     -4.472368      7.431874
  H       0.749836     -4.806033      4.891578
  H       0.917289     -5.320172      2.636078
  H      -0.212676     -5.528706      0.420958
  H      -3.534870     -2.545221     -0.013762
  H      -5.271638     -2.644942      0.355068
  H      -6.435045     -0.674514      1.057749
  H      -6.389218      1.584843      2.151285
  H      -2.127049     -0.893873      1.565369
  H      -2.607324     -3.377311      4.217811
  H      -7.942360     -7.703523     13.945180
  H      -7.106135     -6.129564     13.797125
  H      -8.834721     -6.249068     13.400360
  H      -7.608183     -5.144130     11.521558
  H      -6.872423     -8.122957      9.400969
  H      -6.384917     -7.864404      6.952109
  H      -7.250796     -3.409030      5.132879
  H      -5.556704     -3.403394      5.515107
  H      -8.527086     -1.240340      4.881160
  H      -8.272461      1.186649      4.323045
  H      -4.332916     -1.302148      5.829085
  H      -7.337285     -3.836556      9.680162
  N      -2.662213      4.295885      2.696943
  N      -2.214871      5.054682      1.979059
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.526634840576
  N      -3.190784      4.431593      5.344598
  Mo     -3.379348      2.907471      3.954515
  N      -3.979956      1.323194      5.241686
  C      -2.887464      0.707135      5.982095
  C      -1.931543      1.807933      6.380939
  N      -1.482470      2.544893      5.152906
  C      -0.918025      3.876126      5.536325
  C      -2.033334      4.747911      6.123657
  C      -0.465421      1.690883      4.430760
  C      -0.795646      1.555987      2.940490
  N      -2.216764      1.635854      2.827681
  H      -1.743361      5.812024      6.047543
  H      -2.183394      4.538036      7.201005
  H      -0.526204      4.332283      4.617551
  H      -0.086535      3.742569      6.249558
  H      -0.380422      0.611119      2.547633
  H      -0.331012      2.382812      2.368702
  H      -0.498484      0.696926      4.895714
  H       0.541036      2.105109      4.594114
  H      -3.246449      0.203760      6.897536
  H      -2.354358     -0.067032      5.394472
  H      -2.460175      2.515252      7.031644
  H      -1.048942      1.422538      6.919895
  C     -10.851171      0.547886      6.179675
  C     -10.011119      1.642056      6.799926
  O     -10.296240      2.834229      6.695984
  N      -8.911656      1.170367      7.483248
  C      -7.853258      1.887543      8.070548
  C      -6.735010      1.145325      8.497560
  C      -5.665112      1.795394      9.106025
  C      -5.704846      3.177089      9.271171
  F      -4.614524      3.777270      9.813913
  C      -6.785723      3.948008      8.825746
  C      -6.754693      5.447940      8.899978
  O      -6.299904      6.043754      9.865405
  C      -7.231887      6.192944      7.645367
  C      -6.514313      5.621253      6.448441
  C      -7.214156      4.991320      5.406249
  C      -6.506129      4.249381      4.462327
  N      -5.177223      4.146566      4.498784
  C      -4.476161      4.797557      5.487078
  C      -5.118620      5.560927      6.471599
  C      -7.862799      3.280106      8.222406
  C       0.428458     -3.327865      7.102973
  C      -0.511552     -3.207181      5.919897
  O      -1.415715     -2.376043      5.862921
  N      -0.245506     -4.112433      4.914674
  C      -0.868622     -4.219537      3.658404
  C      -0.140072     -4.813757      2.612909
  C      -0.693223     -4.937392      1.344423
  C      -1.964297     -4.427961      1.114377
  F      -2.489677     -4.565891     -0.130808
  C      -2.719720     -3.834784      2.129775
  C      -4.083021     -3.249592      1.929013
  O      -4.940984     -3.373406      2.793664
  C      -4.314940     -2.374602      0.692166
  C      -4.295299     -0.944034      1.175525
  C      -5.498956     -0.227611      1.325425
  C      -5.475285      1.019191      1.949479
  N      -4.342659      1.564466      2.395880
  C      -3.148751      0.889496      2.217124
  C      -3.093436     -0.369644      1.595380
  C      -2.169793     -3.769413      3.416614
  C      -7.850320     -6.763612     13.331802
  C      -7.496632     -7.134640     11.903904
  O      -7.303466     -8.294247     11.542113
  N      -7.413028     -6.045569     11.060142
  C      -7.122422     -6.005639      9.686197
  C      -6.845860     -7.154004      8.917678
  C      -6.571285     -7.018558      7.560104
  C      -6.566217     -5.761332      6.966205
  F      -6.299818     -5.705518      5.635645
  C      -6.833324     -4.593404      7.698365
  C      -6.848297     -3.187623      7.164491
  O      -7.168414     -2.264124      7.913261
  C      -6.477194     -2.935661      5.713940
  C      -6.403807     -1.476206      5.377999
  C      -7.538386     -0.785089      4.931409
  C      -7.391100      0.567608      4.632953
  N      -6.250344      1.247354      4.738719
  C      -5.137975      0.595766      5.172664
  C      -5.204515     -0.787578      5.503814
  C      -7.112009     -4.754160      9.064630
  H     -10.257349     -0.029531      5.461382
  H     -11.219424     -0.150624      6.949935
  H     -11.700014      1.002311      5.661634
  H      -8.737823      0.171263      7.395050
  H      -6.714630      0.061182      8.337475
  H      -4.783431      1.253461      9.446712
  H      -7.010997      7.256970      7.806114
  H      -8.319362      6.079763      7.526304
  H      -8.302507      5.015096      5.371880
  H      -7.016319      3.688168      3.680991
  H      -4.542830      6.001860      7.286182
  H      -8.715633      3.838011      7.861061
  H       1.475102     -3.200961      6.788097
  H       0.174575     -2.556973      7.836051
  H       0.339003     -4.318507      7.574543
  H       0.587501     -4.682930      5.038100
  H       0.871923     -5.181122      2.794285
  H      -0.148170     -5.416067      0.531254
  H      -3.546326     -2.542404     -0.067430
  H      -5.293530     -2.622038      0.270298
  H      -6.444703     -0.651421      0.988954
  H      -6.389101      1.593353      2.109764
  H      -2.145596     -0.904438      1.516303
  H      -2.775648     -3.344092      4.210961
  H      -7.915400     -7.679227     13.928040
  H      -7.084599     -6.103235     13.765524
  H      -8.813275     -6.233031     13.373234
  H      -7.595204     -5.138545     11.483745
  H      -6.852113     -8.132356      9.391565
  H      -6.359594     -7.894072      6.944577
  H      -7.224089     -3.451613      5.085341
  H      -5.530775     -3.444743      5.473253
  H      -8.495967     -1.293754      4.803978
  H      -8.255144      1.144011      4.279305
  H      -4.308780     -1.333045      5.803711
  H      -7.324064     -3.844931      9.633146
  N      -2.653970      4.275038      2.688913
  N      -2.206734      5.030414      1.967111
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.526983131570
  N      -3.189747      4.418116      5.357235
  Mo     -3.372265      2.903136      3.959790
  N      -3.993911      1.315307      5.234702
  C      -2.910531      0.693528      5.981124
  C      -1.951401      1.785489      6.390655
  N      -1.486329      2.527220      5.172928
  C      -0.919548      3.851708      5.569905
  C      -2.037803      4.726206      6.149106
  C      -0.465280      1.677347      4.452997
  C      -0.786513      1.545055      2.958866
  N      -2.205922      1.628198      2.837647
  H      -1.741780      5.788707      6.078760
  H      -2.200886      4.513677      7.224314
  H      -0.515507      4.311079      4.658679
  H      -0.096565      3.710863      6.291064
  H      -0.372678      0.600737      2.569993
  H      -0.316112      2.368112      2.391274
  H      -0.501959      0.682970      4.913453
  H       0.540540      2.094019      4.621115
  H      -3.280639      0.188941      6.891925
  H      -2.377950     -0.080750      5.398860
  H      -2.479833      2.490644      7.040447
  H      -1.076740      1.390921      6.933570
  C     -10.828879      0.497577      6.218308
  C      -9.998098      1.614119      6.827603
  O     -10.304430      2.806517      6.742917
  N      -8.883958      1.156948      7.479496
  C      -7.828191      1.885965      8.058509
  C      -6.704559      1.152944      8.495693
  C      -5.639127      1.803719      9.092336
  C      -5.685863      3.180333      9.251720
  F      -4.598350      3.785975      9.794616
  C      -6.768917      3.941444      8.813560
  C      -6.749829      5.435647      8.895237
  O      -6.310231      6.038372      9.868749
  C      -7.234399      6.175406      7.647527
  C      -6.518699      5.610442      6.446641
  C      -7.214725      4.982739      5.400685
  C      -6.502919      4.243645      4.457207
  N      -5.172623      4.139886      4.496472
  C      -4.475873      4.787973      5.490700
  C      -5.123650      5.550657      6.471814
  C      -7.842758      3.272561      8.212192
  C       0.264363     -3.388565      7.174588
  C      -0.617085     -3.226206      5.954375
  O      -1.513923     -2.384140      5.882125
  N      -0.323756     -4.118440      4.941459
  C      -0.902010     -4.194316      3.660519
  C      -0.135470     -4.762367      2.627699
  C      -0.646130     -4.864453      1.338321
  C      -1.914576     -4.362938      1.076249
  F      -2.399510     -4.489420     -0.188385
  C      -2.708958     -3.796642      2.078753
  C      -4.084559     -3.235439      1.856817
  O      -4.958102     -3.392977      2.701751
  C      -4.311769     -2.349310      0.626774
  C      -4.281909     -0.917902      1.129664
  C      -5.479462     -0.197555      1.279607
  C      -5.451285      1.043518      1.911974
  N      -4.319794      1.576467      2.376586
  C      -3.131787      0.898706      2.201921
  C      -3.079770     -0.353364      1.562400
  C      -2.196553     -3.746374      3.384166
  C      -7.743636     -6.702339     13.367304
  C      -7.428537     -7.085857     11.933333
  O      -7.246939     -8.247242     11.577402
  N      -7.363078     -6.005533     11.077114
  C      -7.102627     -5.978432      9.696693
  C      -6.848092     -7.133109      8.934350
  C      -6.598631     -7.011177      7.571063
  C      -6.595704     -5.761325      6.965361
  F      -6.353171     -5.719348      5.630329
  C      -6.843233     -4.587522      7.690570
  C      -6.858536     -3.188732      7.145445
  O      -7.170648     -2.262546      7.887763
  C      -6.491931     -2.948896      5.692533
  C      -6.410930     -1.491370      5.342574
  C      -7.541054     -0.803418      4.879304
  C      -7.398221      0.553261      4.592542
  N      -6.262415      1.238717      4.718005
  C      -5.150456      0.588090      5.156256
  C      -5.215550     -0.797444      5.483463
  C      -7.097904     -4.734689      9.062481
  H     -10.232015     -0.073885      5.495380
  H     -11.169837     -0.207263      6.985204
  H     -11.694838      0.934360      5.714684
  H      -8.691997      0.158991      7.375775
  H      -6.683151      0.074608      8.351376
  H      -4.752686      1.265651      9.443628
  H      -7.019619      7.239571      7.805412
  H      -8.321618      6.053362      7.536909
  H      -8.303271      5.002702      5.364499
  H      -7.013684      3.681644      3.676854
  H      -4.550271      5.989308      7.289312
  H      -8.701323      3.826430      7.846573
  H       1.320567     -3.265683      6.914287
  H      -0.015493     -2.631270      7.913911
  H       0.145637     -4.392064      7.613181
  H       0.496879     -4.701536      5.083982
  H       0.870935     -5.128503      2.836950
  H      -0.071996     -5.325343      0.534463
  H      -3.537700     -2.525861     -0.137386
  H      -5.304608     -2.579155      0.197997
  H      -6.423053     -0.612082      0.931535
  H      -6.360315      1.619788      2.067809
  H      -2.134774     -0.892025      1.482429
  H      -2.834052     -3.339397      4.165059
  H      -7.796245     -7.611845     13.973408
  H      -6.963343     -6.042811     13.775142
  H      -8.704567     -6.167525     13.429207
  H      -7.532259     -5.095709     11.495965
  H      -6.850911     -8.106097      9.417488
  H      -6.404309     -7.891913      6.960710
  H      -7.244108     -3.464571      5.071598
  H      -5.550293     -3.463308      5.458142
  H      -8.492974     -1.317916      4.735501
  H      -8.262470      1.129274      4.237378
  H      -4.321597     -1.338723      5.797519
  H      -7.293179     -3.820608      9.625665
  N      -2.630103      4.270222      2.697604
  N      -2.168640      5.024014      1.978853
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.527681877137
  N      -3.191329      4.422258      5.352937
  Mo     -3.370240      2.904898      3.956142
  N      -3.997389      1.317788      5.231338
  C      -2.915385      0.696988      5.981973
  C      -1.954699      1.788572      6.389353
  N      -1.486943      2.528698      5.170553
  C      -0.919495      3.853888      5.567994
  C      -2.038920      4.732462      6.143880
  C      -0.466707      1.675123      4.450377
  C      -0.790050      1.538607      2.955866
  N      -2.209769      1.619705      2.836816
  H      -1.743460      5.795037      6.068981
  H      -2.202048      4.524201      7.220206
  H      -0.512360      4.312119      4.656545
  H      -0.098376      3.712563      6.292399
  H      -0.376149      0.592679      2.568219
  H      -0.320693      2.360959      2.385621
  H      -0.503415      0.681418      4.914256
  H       0.538705      2.092651      4.614715
  H      -3.286981      0.196111      6.895411
  H      -2.385640     -0.083361      5.404461
  H      -2.481611      2.497273      7.038123
  H      -1.080880      1.393095      6.934379
  C     -10.831361      0.490002      6.293424
  C      -9.991197      1.604239      6.891212
  O     -10.300634      2.794296      6.803071
  N      -8.864402      1.149370      7.538193
  C      -7.806585      1.884051      8.097972
  C      -6.675312      1.160343      8.516210
  C      -5.604420      1.820946      9.104400
  C      -5.656303      3.198948      9.267417
  F      -4.565963      3.816177      9.798476
  C      -6.753195      3.953613      8.830033
  C      -6.746700      5.451298      8.898590
  O      -6.306864      6.060282      9.863355
  C      -7.240242      6.177602      7.640413
  C      -6.522174      5.609791      6.440753
  C      -7.216221      4.975330      5.396864
  C      -6.501991      4.237761      4.453017
  N      -5.171323      4.138901      4.491116
  C      -4.476661      4.791046      5.484989
  C      -5.126103      5.556493      6.464124
  C      -7.830302      3.273864      8.240914
  C       0.201666     -3.400193      7.204618
  C      -0.657794     -3.230617      5.967737
  O      -1.535458     -2.374406      5.875562
  N      -0.363321     -4.128153      4.959303
  C      -0.920114     -4.190453      3.665613
  C      -0.138534     -4.756506      2.643705
  C      -0.626547     -4.848853      1.344177
  C      -1.889083     -4.343696      1.061993
  F      -2.351666     -4.467087     -0.212335
  C      -2.700270     -3.781102      2.052244
  C      -4.079557     -3.233558      1.810606
  O      -4.965858     -3.410656      2.637767
  C      -4.296542     -2.343221      0.584090
  C      -4.275194     -0.916741      1.090692
  C      -5.475604     -0.201983      1.245063
  C      -5.452014      1.036205      1.883709
  N      -4.323948      1.570946      2.354381
  C      -3.134567      0.896368      2.184489
  C      -3.077434     -0.351093      1.532948
  C      -2.207006     -3.733789      3.367500
  C      -7.776363     -6.699486     13.357824
  C      -7.436255     -7.084499     11.931314
  O      -7.229647     -8.245404     11.583863
  N      -7.380773     -6.006010     11.070880
  C      -7.102647     -5.979604      9.694666
  C      -6.819682     -7.134739      8.939698
  C      -6.554262     -7.013219      7.579527
  C      -6.563207     -5.763336      6.969696
  F      -6.303750     -5.721534      5.637833
  C      -6.839836     -4.589336      7.687252
  C      -6.871076     -3.191291      7.135175
  O      -7.211993     -2.264825      7.867614
  C      -6.478563     -2.954452      5.687807
  C      -6.401769     -1.498094      5.331292
  C      -7.530846     -0.817776      4.850797
  C      -7.393289      0.538710      4.560995
  N      -6.262315      1.230535      4.696302
  C      -5.150601      0.586356      5.148217
  C      -5.211533     -0.798304      5.482941
  C      -7.109841     -4.736067      9.056234
  H     -10.241743     -0.080734      5.563235
  H     -11.165137     -0.214484      7.068447
  H     -11.701579      0.924983      5.798227
  H      -8.666999      0.154590      7.434419
  H      -6.652974      0.080684      8.370591
  H      -4.716584      1.289972      9.434199
  H      -7.036792      7.247506      7.789524
  H      -8.327952      6.043442      7.530751
  H      -8.305239      4.990103      5.361485
  H      -7.011032      3.671829      3.673213
  H      -4.553321      6.000522      7.280011
  H      -8.698264      3.821353      7.882097
  H       1.268369     -3.299060      6.962567
  H      -0.075536     -2.633675      7.936981
  H       0.054839     -4.396776      7.643320
  H       0.444800     -4.724155      5.115052
  H       0.861903     -5.127847      2.870342
  H      -0.040418     -5.307710      0.548324
  H      -3.514617     -2.511540     -0.169070
  H      -5.277177     -2.575188      0.147144
  H      -6.418896     -0.616920      0.895220
  H      -6.365626      1.609766      2.043345
  H      -2.131108     -0.887415      1.452219
  H      -2.854956     -3.322109      4.137817
  H      -7.822742     -7.607709     13.966997
  H      -7.012588     -6.023945     13.771182
  H      -8.745316     -6.180746     13.405445
  H      -7.572198     -5.096406     11.483198
  H      -6.813635     -8.107539      9.425657
  H      -6.338519     -7.894529      6.974899
  H      -7.216524     -3.480393      5.056854
  H      -5.528259     -3.462826      5.473775
  H      -8.478036     -1.337958      4.697139
  H      -8.258191      1.109294      4.195374
  H      -4.317946     -1.333422      5.810559
  H      -7.327817     -3.821605      9.613112
  N      -2.627011      4.266293      2.689803
  N      -2.172355      5.015535      1.963312
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.527932831944
  N      -3.184227      4.406897      5.356519
  Mo     -3.356327      2.892516      3.957071
  N      -3.981021      1.304670      5.227537
  C      -2.896074      0.686858      5.973743
  C      -1.936985      1.778719      6.382835
  N      -1.472729      2.523414      5.167065
  C      -0.910813      3.851586      5.567446
  C      -2.032566      4.722458      6.146202
  C      -0.449082      1.674355      4.446092
  C      -0.772934      1.533863      2.953675
  N      -2.191268      1.612544      2.839284
  H      -1.742899      5.786925      6.073945
  H      -2.193174      4.511043      7.220843
  H      -0.507892      4.314521      4.657580
  H      -0.087795      3.713802      6.290217
  H      -0.360703      0.584985      2.570183
  H      -0.302224      2.353794      2.380568
  H      -0.482738      0.679242      4.908557
  H       0.552929      2.097498      4.609529
  H      -3.261770      0.183590      6.884973
  H      -2.369078     -0.092407      5.395675
  H      -2.462252      2.484546      7.034767
  H      -1.061561      1.382732      6.924849
  C     -10.721580      0.345443      6.309585
  C      -9.895436      1.463705      6.903210
  O     -10.225416      2.646097      6.816535
  N      -8.756611      1.026801      7.544089
  C      -7.714170      1.787361      8.102495
  C      -6.565070      1.091146      8.518439
  C      -5.508942      1.786346      9.097068
  C      -5.595876      3.169595      9.256542
  F      -4.520875      3.818062      9.779814
  C      -6.711942      3.896940      8.830632
  C      -6.751237      5.399401      8.906756
  O      -6.336244      6.018013      9.875160
  C      -7.258175      6.111932      7.642272
  C      -6.530977      5.555229      6.442763
  C      -7.217286      4.920858      5.394581
  C      -6.494262      4.196692      4.449325
  N      -5.164116      4.109917      4.490995
  C      -4.475480      4.764028      5.487414
  C      -5.132461      5.517763      6.468888
  C      -7.773394      3.182649      8.243676
  C       0.031678     -3.318575      7.252793
  C      -0.811306     -3.168384      5.996038
  O      -1.675949     -2.304775      5.869255
  N      -0.499636     -4.075984      5.004993
  C      -1.020207     -4.138088      3.696228
  C      -0.209399     -4.701842      2.698564
  C      -0.659921     -4.794484      1.387301
  C      -1.913775     -4.292541      1.069603
  F      -2.335914     -4.416364     -0.217187
  C      -2.752580     -3.730013      2.033344
  C      -4.128088     -3.196623      1.751703
  O      -5.033422     -3.384621      2.552165
  C      -4.314346     -2.287953      0.531931
  C      -4.277588     -0.869343      1.055941
  C      -5.472074     -0.145241      1.227258
  C      -5.438033      1.081234      1.889153
  N      -4.301725      1.597345      2.362168
  C      -3.120733      0.911422      2.174418
  C      -3.071492     -0.322759      1.502937
  C      -2.296912     -3.682216      3.360808
  C      -7.791647     -6.597730     13.367316
  C      -7.453962     -7.008328     11.947550
  O      -7.256926     -8.176046     11.616911
  N      -7.389483     -5.944337     11.072114
  C      -7.108721     -5.940042      9.696367
  C      -6.835380     -7.106963      8.954760
  C      -6.568192     -7.005159      7.592962
  C      -6.566728     -5.763697      6.967914
  F      -6.307482     -5.741582      5.635415
  C      -6.834775     -4.578891      7.671991
  C      -6.862812     -3.186414      7.104782
  O      -7.210939     -2.251351      7.828675
  C      -6.467538     -2.958631      5.654137
  C      -6.389120     -1.503817      5.303174
  C      -7.514514     -0.817288      4.831582
  C      -7.373937      0.540940      4.556577
  N      -6.241684      1.227464      4.695866
  C      -5.132630      0.574364      5.137038
  C      -5.198963     -0.810389      5.461504
  C      -7.105160     -4.706083      9.043057
  H     -10.125680     -0.217528      5.580318
  H     -11.046749     -0.359482      7.092894
  H     -11.596692      0.770056      5.808970
  H      -8.534515      0.038490      7.434075
  H      -6.515722      0.003069      8.377652
  H      -4.605001      1.275389      9.429894
  H      -7.078891      7.186848      7.784450
  H      -8.343235      5.955517      7.537307
  H      -8.306602      4.925813      5.355643
  H      -6.995446      3.635651      3.662461
  H      -4.564751      5.964265      7.287274
  H      -8.658493      3.706844      7.888277
  H       1.111571     -3.232709      7.021808
  H      -0.250689     -2.536620      7.966134
  H      -0.133390     -4.301674      7.712377
  H       0.300919     -4.675400      5.185606
  H       0.785530     -5.069668      2.954156
  H      -0.050360     -5.250314      0.608856
  H      -3.527336     -2.451941     -0.203890
  H      -5.286829     -2.501925      0.080749
  H      -6.421907     -0.545513      0.874578
  H      -6.346057      1.659916      2.062470
  H      -2.129399     -0.864018      1.410407
  H      -2.962749     -3.263827      4.109752
  H      -7.849751     -7.495494     13.988508
  H      -7.021451     -5.924773     13.773267
  H      -8.753537     -6.067477     13.405265
  H      -7.574641     -5.027515     11.471697
  H      -6.838765     -8.073086      9.451556
  H      -6.360554     -7.896096      6.998807
  H      -7.205504     -3.482741      5.023010
  H      -5.515405     -3.469886      5.441833
  H      -8.461001     -1.334077      4.672150
  H      -8.236132      1.118134      4.201432
  H      -4.310028     -1.349998      5.787337
  H      -7.317909     -3.782857      9.588366
  N      -2.616478      4.254872      2.697437
  N      -2.167678      5.005716      1.974258
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.528748564462
  N      -3.181806      4.415934      5.356264
  Mo     -3.351497      2.904106      3.955702
  N      -4.000824      1.322115      5.225417
  C      -2.924529      0.699940      5.982270
  C      -1.958980      1.785238      6.392939
  N      -1.480879      2.522241      5.176799
  C      -0.912310      3.846928      5.577998
  C      -2.031727      4.725432      6.149905
  C      -0.459894      1.662582      4.462935
  C      -0.773232      1.528759      2.967092
  N      -2.192145      1.615895      2.845963
  H      -1.735501      5.787965      6.076304
  H      -2.198241      4.516631      7.223986
  H      -0.500019      4.306210      4.669858
  H      -0.095703      3.703654      6.305743
  H      -0.363441      0.576485      2.584952
  H      -0.291196      2.348023      2.397108
  H      -0.508545      0.666815      4.925720
  H       0.545373      2.075350      4.634384
  H      -3.300085      0.204148      6.894649
  H      -2.402531     -0.090449      5.410632
  H      -2.482531      2.499922      7.039479
  H      -1.089844      1.384014      6.942850
  C     -10.709416      0.286553      6.343003
  C      -9.886419      1.415308      6.924836
  O     -10.227732      2.595205      6.837576
  N      -8.738917      0.990041      7.552115
  C      -7.701559      1.762207      8.101629
  C      -6.548122      1.075933      8.525008
  C      -5.494418      1.778324      9.097550
  C      -5.589571      3.160722      9.244156
  F      -4.518679      3.817486      9.760574
  C      -6.709906      3.878664      8.816451
  C      -6.755831      5.379080      8.895410
  O      -6.355223      5.994517      9.871126
  C      -7.258451      6.100707      7.640222
  C      -6.527935      5.560822      6.437079
  C      -7.210145      4.936380      5.381691
  C      -6.484005      4.219633      4.434392
  N      -5.154816      4.128595      4.482294
  C      -4.470614      4.775028      5.484370
  C      -5.130219      5.524612      6.466364
  C      -7.767363      3.157887      8.236324
  C      -0.076662     -3.452416      7.291082
  C      -0.865734     -3.250778      6.013945
  O      -1.725476     -2.380619      5.888065
  N      -0.529182     -4.128709      5.006553
  C      -1.023297     -4.145326      3.685733
  C      -0.194966     -4.681575      2.681619
  C      -0.628712     -4.738928      1.360712
  C      -1.884055     -4.231303      1.041657
  F      -2.287532     -4.318596     -0.256819
  C      -2.737585     -3.692244      2.010604
  C      -4.114814     -3.162417      1.724270
  O      -5.023637     -3.367166      2.513519
  C      -4.306551     -2.260331      0.505385
  C      -4.277864     -0.846007      1.032937
  C      -5.471655     -0.122382      1.206333
  C      -5.438627      1.100530      1.875916
  N      -4.304612      1.614825      2.356379
  C      -3.123885      0.925514      2.167566
  C      -3.074624     -0.302457      1.486282
  C      -2.297188     -3.676346      3.345890
  C      -7.749409     -6.541006     13.392105
  C      -7.413604     -6.959552     11.973821
  O      -7.195275     -8.127031     11.655222
  N      -7.373232     -5.903197     11.085739
  C      -7.094683     -5.907952      9.709280
  C      -6.804007     -7.078618      8.980318
  C      -6.536636     -6.986015      7.617778
  C      -6.551736     -5.750044      6.979613
  F      -6.289109     -5.736723      5.647706
  C      -6.838514     -4.561986      7.670512
  C      -6.882900     -3.174958      7.089326
  O      -7.251967     -2.239367      7.800515
  C      -6.467944     -2.953777      5.643584
  C      -6.394602     -1.500108      5.281404
  C      -7.517646     -0.824332      4.785884
  C      -7.382264      0.534160      4.508167
  N      -6.256340      1.229958      4.660779
  C      -5.148959      0.587342      5.123379
  C      -5.211285     -0.796201      5.456401
  C      -7.109523     -4.679821      9.042444
  H     -10.114360     -0.278172      5.614543
  H     -11.024864     -0.415670      7.131978
  H     -11.591257      0.701680      5.845413
  H      -8.507847      0.002989      7.444240
  H      -6.494012     -0.011621      8.393487
  H      -4.586781      1.272200      9.436011
  H      -7.082641      7.172794      7.793755
  H      -8.341614      5.940968      7.532165
  H      -8.298744      4.941961      5.338481
  H      -6.981738      3.667585      3.640284
  H      -4.565393      5.964372      7.289233
  H      -8.653452      3.675792      7.883841
  H       1.002191     -3.357414      7.105765
  H      -0.388082     -2.696590      8.017297
  H      -0.254304     -4.456860      7.708027
  H       0.262916     -4.741743      5.187233
  H       0.799600     -5.056830      2.940567
  H      -0.005485     -5.172174      0.575198
  H      -3.515934     -2.419358     -0.229920
  H      -5.275859     -2.480573      0.054078
  H      -6.421609     -0.518429      0.848840
  H      -6.345978      1.678996      2.046203
  H      -2.133086     -0.844055      1.393186
  H      -2.971724     -3.272102      4.099215
  H      -7.787293     -7.434374     14.023659
  H      -6.987640     -5.850449     13.784665
  H      -8.721523     -6.026833     13.432515
  H      -7.573145     -4.985342     11.475820
  H      -6.793208     -8.040526      9.487577
  H      -6.315263     -7.880296      7.033675
  H      -7.192833     -3.490374      5.006662
  H      -5.507730     -3.459516      5.453510
  H      -8.458806     -1.348728      4.611546
  H      -8.243781      1.103512      4.137923
  H      -4.323693     -1.327060      5.802303
  H      -7.335649     -3.753828      9.577529
  N      -2.589293      4.258912      2.700767
  N      -2.130423      5.005775      1.975646
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.529233027047
  N      -3.190472      4.421522      5.356272
  Mo     -3.358135      2.905827      3.956137
  N      -4.017681      1.327142      5.229474
  C      -2.942800      0.705161      5.989691
  C      -1.973073      1.787900      6.400512
  N      -1.490463      2.522555      5.184304
  C      -0.921148      3.847947      5.584468
  C      -2.041392      4.731418      6.151694
  C      -0.469561      1.659623      4.473581
  C      -0.776693      1.528849      2.973596
  N      -2.195723      1.613752      2.848271
  H      -1.744393      5.793437      6.074829
  H      -2.210447      4.526579      7.227216
  H      -0.506996      4.305241      4.675317
  H      -0.105856      3.705662      6.315487
  H      -0.363853      0.576393      2.592492
  H      -0.294184      2.349003      2.405454
  H      -0.523619      0.662829      4.932036
  H       0.536149      2.068402      4.651299
  H      -3.320241      0.213452      6.904965
  H      -2.426223     -0.093132      5.419387
  H      -2.494685      2.504987      7.046992
  H      -1.107161      1.381364      6.953101
  C     -10.704762      0.272259      6.368449
  C      -9.878462      1.409075      6.941805
  O     -10.227719      2.591894      6.880667
  N      -8.719687      0.982711      7.538044
  C      -7.680882      1.751303      8.094121
  C      -6.531755      1.062024      8.516680
  C      -5.470959      1.748926      9.102486
  C      -5.557161      3.123712      9.261461
  F      -4.484430      3.770951      9.778650
  C      -6.679500      3.846927      8.827762
  C      -6.740580      5.345415      8.915387
  O      -6.348311      5.959643      9.896975
  C      -7.261792      6.068737      7.667220
  C      -6.538339      5.542142      6.455562
  C      -7.221028      4.921053      5.398455
  C      -6.494696      4.212764      4.443768
  N      -5.164266      4.127774      4.485568
  C      -4.479818      4.775113      5.488411
  C      -5.142003      5.515245      6.476597
  C      -7.738298      3.139215      8.243649
  C      -0.156220     -3.547326      7.315955
  C      -0.905193     -3.296715      6.022769
  O      -1.755754     -2.412977      5.901223
  N      -0.553657     -4.151473      5.000682
  C      -1.019406     -4.135545      3.669896
  C      -0.170090     -4.649075      2.674286
  C      -0.577653     -4.683544      1.345812
  C      -1.829908     -4.180338      1.010845
  F      -2.208331     -4.252739     -0.295406
  C      -2.705977     -3.665313      1.971418
  C      -4.093003     -3.162789      1.675257
  O      -5.004925     -3.406365      2.456239
  C      -4.298952     -2.249893      0.463649
  C      -4.270125     -0.835956      1.008254
  C      -5.463866     -0.119105      1.183865
  C      -5.433601      1.099726      1.853469
  N      -4.302478      1.613290      2.342518
  C      -3.120810      0.931197      2.156572
  C      -3.068234     -0.290225      1.464981
  C      -2.287663     -3.666465      3.313217
  C      -7.724254     -6.473052     13.415285
  C      -7.391740     -6.899058     11.998478
  O      -7.156924     -8.065560     11.689027
  N      -7.374158     -5.850053     11.099809
  C      -7.098473     -5.864248      9.723588
  C      -6.794154     -7.039129      9.007802
  C      -6.526837     -6.958336      7.645495
  C      -6.553442     -5.729458      6.994709
  F      -6.288888     -5.725518      5.663887
  C      -6.854609     -4.537910      7.671640
  C      -6.907619     -3.162269      7.072141
  O      -7.305917     -2.222698      7.758227
  C      -6.464338     -2.959500      5.634270
  C      -6.392106     -1.509465      5.259705
  C      -7.511268     -0.844741      4.735658
  C      -7.382849      0.516192      4.464825
  N      -6.265617      1.221404      4.641530
  C      -5.159465      0.587206      5.121227
  C      -5.217658     -0.795864      5.458876
  C      -7.128015     -4.643328      9.043326
  H     -10.115788     -0.291890      5.632084
  H     -11.000564     -0.433417      7.152491
  H     -11.598395      0.684257      5.888859
  H      -8.484817     -0.004238      7.413269
  H      -6.488373     -0.015246      8.368498
  H      -4.571525      1.234989      9.423346
  H      -7.097601      7.146667      7.820759
  H      -8.345494      5.895301      7.569984
  H      -8.308845      4.920626      5.359277
  H      -6.995120      3.661384      3.648554
  H      -4.577168      5.953647      7.300012
  H      -8.622544      3.663856      7.894630
  H       0.927404     -3.462757      7.165528
  H      -0.478439     -2.807440      8.055614
  H      -0.359859     -4.559894      7.697194
  H       0.227483     -4.776745      5.183778
  H       0.818622     -5.025658      2.947345
  H       0.062279     -5.098552      0.567069
  H      -3.508808     -2.408343     -0.287827
  H      -5.285141     -2.463798      0.014554
  H      -6.410151     -0.515429      0.822104
  H      -6.340646      1.673617      2.022418
  H      -2.124679     -0.827704      1.367263
  H      -2.974788     -3.276668      4.060457
  H      -7.746767     -7.362254     14.055084
  H      -6.968294     -5.769662     13.795602
  H      -8.702341     -5.970474     13.458691
  H      -7.586182     -4.931338     11.481377
  H      -6.772377     -7.995844      9.525221
  H      -6.295671     -7.856582      7.071991
  H      -7.173091     -3.507528      4.988501
  H      -5.497846     -3.459680      5.475691
  H      -8.443574     -1.378808      4.536860
  H      -8.242173      1.080419      4.079975
  H      -4.332914     -1.319208      5.826484
  H      -7.364844     -3.714158      9.567282
  N      -2.593853      4.254359      2.692561
  N      -2.135896      4.996719      1.959762
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.530147833519
  N      -3.185403      4.423158      5.360741
  Mo     -3.344639      2.916556      3.951698
  N      -4.027156      1.335315      5.211544
  C      -2.958653      0.704400      5.970215
  C      -1.982527      1.776574      6.392436
  N      -1.488723      2.518552      5.187191
  C      -0.916804      3.838462      5.600056
  C      -2.038628      4.723824      6.164767
  C      -0.467920      1.657513      4.477363
  C      -0.767385      1.539460      2.976692
  N      -2.184997      1.623274      2.844971
  H      -1.736558      5.784816      6.094587
  H      -2.215436      4.514656      7.238261
  H      -0.493869      4.299733      4.697918
  H      -0.107760      3.688212      6.335660
  H      -0.353332      0.593685      2.589469
  H      -0.283163      2.363608      2.421697
  H      -0.530926      0.658351      4.925527
  H       0.538520      2.060893      4.665106
  H      -3.341951      0.209955      6.880545
  H      -2.449707     -0.094341      5.396863
  H      -2.501192      2.489424      7.042529
  H      -1.122598      1.359286      6.944054
  C     -10.625968      0.146647      6.390397
  C      -9.812193      1.294154      6.954859
  O     -10.182794      2.468480      6.895223
  N      -8.636942      0.890962      7.545764
  C      -7.616407      1.686067      8.095033
  C      -6.448526      1.026827      8.522746
  C      -5.402939      1.743607      9.090354
  C      -5.523793      3.118290      9.240034
  F      -4.463778      3.798309      9.757732
  C      -6.664327      3.811235      8.813026
  C      -6.753046      5.305433      8.913327
  O      -6.383034      5.915356      9.905859
  C      -7.273529      6.033509      7.670539
  C      -6.539618      5.524857      6.456345
  C      -7.214249      4.914945      5.386346
  C      -6.480643      4.220475      4.427358
  N      -5.150303      4.136981      4.478037
  C      -4.473265      4.773668      5.492065
  C      -5.142970      5.501944      6.485095
  C      -7.709103      3.076906      8.232668
  C      -0.370530     -3.601077      7.381700
  C      -1.057923     -3.320837      6.061183
  O      -1.888672     -2.422822      5.915979
  N      -0.674758     -4.163376      5.040812
  C      -1.089127     -4.120240      3.692954
  C      -0.204594     -4.618481      2.719389
  C      -0.563949     -4.627902      1.376515
  C      -1.803079     -4.117073      1.005531
  F      -2.132417     -4.168335     -0.315229
  C      -2.714067     -3.617661      1.943094
  C      -4.096027     -3.122375      1.610094
  O      -5.025655     -3.382770      2.363600
  C      -4.281216     -2.202184      0.401429
  C      -4.259202     -0.793976      0.957571
  C      -5.453359     -0.075597      1.137889
  C      -5.421399      1.136789      1.823274
  N      -4.289550      1.641695      2.323040
  C      -3.109284      0.956112      2.135004
  C      -3.057779     -0.256032      1.426224
  C      -2.342407     -3.641219      3.298996
  C      -7.660933     -6.399506     13.443146
  C      -7.347123     -6.841848     12.026726
  O      -7.120658     -8.011270     11.724542
  N      -7.338271     -5.803053     11.118436
  C      -7.077890     -5.829854      9.738730
  C      -6.788198     -7.009633      9.025822
  C      -6.537332     -6.939923      7.658556
  C      -6.566241     -5.717364      6.999435
  F      -6.320951     -5.723655      5.663697
  C      -6.854827     -4.521635      7.673124
  C      -6.915600     -3.151965      7.064994
  O      -7.316393     -2.214197      7.749620
  C      -6.476740     -2.953868      5.622710
  C      -6.402441     -1.505688      5.233707
  C      -7.518140     -0.842831      4.706988
  C      -7.390354      0.518544      4.436332
  N      -6.275451      1.226731      4.613894
  C      -5.170102      0.595009      5.094674
  C      -5.230539     -0.788980      5.433280
  C      -7.110673     -4.615917      9.050270
  H     -10.032466     -0.410283      5.653342
  H     -10.910018     -0.559509      7.182633
  H     -11.526477      0.544011      5.911392
  H      -8.378401     -0.090052      7.422676
  H      -6.377634     -0.052055      8.389723
  H      -4.487210      1.250409      9.415991
  H      -7.121058      7.109012      7.838542
  H      -8.355069      5.851775      7.564077
  H      -8.302479      4.913778      5.338963
  H      -6.975424      3.680946      3.620448
  H      -4.583777      5.932368      7.317100
  H      -8.606831      3.580074      7.887701
  H       0.719945     -3.531112      7.279373
  H      -0.713721     -2.866077      8.117369
  H      -0.605647     -4.615395      7.738588
  H       0.090074     -4.802110      5.243737
  H       0.772656     -5.002362      3.021383
  H       0.103694     -5.029758      0.613745
  H      -3.479229     -2.350439     -0.334907
  H      -5.255161     -2.416612     -0.064107
  H      -6.401423     -0.464721      0.770016
  H      -6.329658      1.714107      1.998671
  H      -2.115162     -0.796218      1.325395
  H      -3.053543     -3.260578      4.029463
  H      -7.683300     -7.280471     14.090658
  H      -6.896020     -5.699196     13.810382
  H      -8.633931     -5.889340     13.491108
  H      -7.542885     -4.881256     11.495181
  H      -6.765672     -7.961360      9.548737
  H      -6.318773     -7.842417      7.087748
  H      -7.188361     -3.503902      4.984211
  H      -5.509763     -3.455327      5.469031
  H      -8.447523     -1.377244      4.508339
  H      -8.249146      1.081944      4.053498
  H      -4.349119     -1.309936      5.807256
  H      -7.338863     -3.683302      9.570788
  N      -2.567792      4.265969      2.698210
  N      -2.108798      5.009186      1.968750
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.530760620685
  N      -3.170882      4.417399      5.367999
  Mo     -3.329491      2.914055      3.954027
  N      -4.005855      1.332760      5.209891
  C      -2.934269      0.700471      5.962561
  C      -1.958878      1.771562      6.386420
  N      -1.472499      2.518121      5.180955
  C      -0.901973      3.839052      5.594303
  C      -2.021661      4.717770      6.167495
  C      -0.454941      1.658605      4.465874
  C      -0.757098      1.545323      2.967257
  N      -2.174425      1.627386      2.842169
  H      -1.721770      5.779565      6.100462
  H      -2.192106      4.504098      7.240069
  H      -0.485072      4.303630      4.691581
  H      -0.088896      3.688724      6.324755
  H      -0.342706      0.601418      2.575320
  H      -0.275232      2.372542      2.413771
  H      -0.518778      0.657681      4.911244
  H       0.551353      2.059148      4.655143
  H      -3.312161      0.199165      6.869765
  H      -2.429745     -0.092567      5.382279
  H      -2.474953      2.480882      7.041730
  H      -1.095928      1.354310      6.932276
  C     -10.586977      0.038997      6.429612
  C      -9.770571      1.187164      6.985140
  O     -10.154561      2.357505      6.938490
  N      -8.579887      0.792018      7.546579
  C      -7.566792      1.597021      8.089980
  C      -6.390451      0.948553      8.506051
  C      -5.348049      1.678742      9.065264
  C      -5.485486      3.055278      9.222183
  F      -4.431352      3.746542      9.730997
  C      -6.634481      3.735678      8.819813
  C      -6.750113      5.227721      8.944780
  O      -6.399370      5.825023      9.950254
  C      -7.272413      5.964518      7.704839
  C      -6.534720      5.476668      6.483899
  C      -7.207328      4.875471      5.408140
  C      -6.470427      4.196330      4.440224
  N      -5.139298      4.124012      4.488260
  C      -4.463156      4.756948      5.506488
  C      -5.136431      5.466040      6.510387
  C      -7.674253      2.989190      8.238839
  C      -0.612002     -3.589934      7.445495
  C      -1.245097     -3.301940      6.098870
  O      -2.059489     -2.396140      5.920882
  N      -0.831865     -4.144256      5.092535
  C      -1.200827     -4.095070      3.731283
  C      -0.285641     -4.590482      2.783982
  C      -0.602687     -4.591233      1.429770
  C      -1.828632     -4.074534      1.022657
  F      -2.114088     -4.115126     -0.309327
  C      -2.768999     -3.578669      1.933617
  C      -4.139085     -3.083498      1.558749
  O      -5.087158     -3.345531      2.286913
  C      -4.290337     -2.151422      0.352502
  C      -4.259879     -0.748527      0.917554
  C      -5.450333     -0.024080      1.103524
  C      -5.413325      1.177522      1.810328
  N      -4.280485      1.668618      2.320590
  C      -3.103269      0.977260      2.123385
  C      -3.056025     -0.223768      1.397474
  C      -2.439746     -3.610749      3.300215
  C      -7.666831     -6.266426     13.437187
  C      -7.312734     -6.733277     12.040803
  O      -7.033602     -7.901387     11.776443
  N      -7.331393     -5.718101     11.104581
  C      -7.044739     -5.769504      9.732303
  C      -6.699661     -6.957763      9.055454
  C      -6.425779     -6.911823      7.692580
  C      -6.485380     -5.704130      7.002738
  F      -6.212766     -5.733516      5.674051
  C      -6.828645     -4.500526      7.640359
  C      -6.920513     -3.144223      6.998621
  O      -7.368969     -2.200196      7.653996
  C      -6.438946     -2.956991      5.567596
  C      -6.369605     -1.510508      5.186265
  C      -7.479757     -0.851277      4.644442
  C      -7.354630      0.512697      4.391608
  N      -6.244793      1.221915      4.590352
  C      -5.143654      0.589135      5.078777
  C      -5.203878     -0.793912      5.410236
  C      -7.107945     -4.571360      9.013470
  H     -10.002137     -0.514099      5.682636
  H     -10.857678     -0.670099      7.226428
  H     -11.494280      0.434575      5.965128
  H      -8.311795     -0.184388      7.408735
  H      -6.308244     -0.135477      8.370951
  H      -4.418507      1.192381      9.391103
  H      -7.132136      7.036614      7.884230
  H      -8.350819      5.774970      7.598091
  H      -8.295856      4.867397      5.362367
  H      -6.961835      3.663226      3.627261
  H      -4.579173      5.892105      7.346288
  H      -8.581916      3.482937      7.904864
  H       0.485312     -3.534966      7.384014
  H      -0.973927     -2.850775      8.166519
  H      -0.875845     -4.599520      7.795912
  H      -0.080955     -4.790876      5.321115
  H       0.681538     -4.977903      3.115086
  H       0.088806     -4.989232      0.685222
  H      -3.480549     -2.296332     -0.363293
  H      -5.249727     -2.359347     -0.128002
  H      -6.401089     -0.402433      0.727933
  H      -6.317776      1.758922      1.990472
  H      -2.116935     -0.767361      1.291973
  H      -3.169730     -3.231482      4.012086
  H      -7.667670     -7.131927     14.107749
  H      -6.934307     -5.526738     13.794474
  H      -8.657723     -5.792126     13.457948
  H      -7.578636     -4.794330     11.452219
  H      -6.652561     -7.897482      9.602587
  H      -6.164841     -7.821834      7.149465
  H      -7.124901     -3.518509      4.909595
  H      -5.461371     -3.449492      5.442575
  H      -8.403624     -1.387535      4.427328
  H      -8.212014      1.077445      4.008395
  H      -4.327760     -1.315072      5.795330
  H      -7.378796     -3.633113      9.506004
  N      -2.554180      4.263607      2.707991
  N      -2.105142      5.008782      1.976436
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.531565142632
  N      -3.168483      4.427747      5.355856
  Mo     -3.323447      2.918466      3.945201
  N      -4.018678      1.345669      5.206462
  C      -2.954234      0.712625      5.971119
  C      -1.974573      1.780656      6.394551
  N      -1.475751      2.518602      5.188041
  C      -0.902915      3.839392      5.598656
  C      -2.022335      4.725529      6.161615
  C      -0.458101      1.650163      4.483608
  C      -0.745853      1.540578      2.980907
  N      -2.162367      1.626495      2.844438
  H      -1.717308      5.785782      6.092137
  H      -2.200315      4.516897      7.234402
  H      -0.479636      4.298103      4.695594
  H      -0.094332      3.689354      6.334882
  H      -0.328779      0.595272      2.591001
  H      -0.257307      2.368780      2.432355
  H      -0.535175      0.648775      4.927025
  H       0.550195      2.039945      4.684716
  H      -3.340283      0.220486      6.881613
  H      -2.453570     -0.090181      5.396991
  H      -2.491768      2.496773      7.044039
  H      -1.118017      1.359100      6.949616
  C     -10.526867     -0.051714      6.454014
  C      -9.724282      1.111918      6.993627
  O     -10.129031      2.275258      6.940759
  N      -8.522784      0.740019      7.546296
  C      -7.525770      1.565687      8.093453
  C      -6.340569      0.940561      8.520037
  C      -5.308677      1.689332      9.079152
  C      -5.467039      3.062060      9.227122
  F      -4.425533      3.775562      9.730847
  C      -6.627741      3.720471      8.811791
  C      -6.764251      5.210295      8.934892
  O      -6.429334      5.807398      9.945560
  C      -7.285169      5.948053      7.693135
  C      -6.538811      5.469752      6.472757
  C      -7.205853      4.873467      5.390311
  C      -6.465094      4.203168      4.419080
  N      -5.135022      4.133927      4.470907
  C      -4.462651      4.763734      5.494593
  C      -5.141346      5.464044      6.502436
  C      -7.654516      2.956969      8.233395
  C      -0.723281     -3.670375      7.463305
  C      -1.327125     -3.351568      6.109032
  O      -2.135534     -2.439862      5.932057
  N      -0.888139     -4.166822      5.093284
  C      -1.228074     -4.088295      3.726611
  C      -0.294254     -4.565352      2.789378
  C      -0.586109     -4.541761      1.430633
  C      -1.805225     -4.020808      1.009877
  F      -2.064778     -4.037804     -0.326691
  C      -2.763887     -3.542576      1.910543
  C      -4.130883     -3.054273      1.518742
  O      -5.085591     -3.319315      2.233609
  C      -4.276976     -2.120628      0.317173
  C      -4.244717     -0.720751      0.889213
  C      -5.433674      0.008430      1.076972
  C      -5.394724      1.205206      1.791658
  N      -4.262033      1.687065      2.310798
  C      -3.089148      0.988339      2.114528
  C      -3.041226     -0.204674      1.378087
  C      -2.458010     -3.595524      3.281171
  C      -7.626775     -6.235916     13.461969
  C      -7.290641     -6.706386     12.060840
  O      -7.014938     -7.874241     11.793610
  N      -7.318352     -5.694055     11.123899
  C      -7.043712     -5.748751      9.748703
  C      -6.709773     -6.937377      9.068979
  C      -6.447390     -6.895280      7.703260
  C      -6.507651     -5.690954      7.012994
  F      -6.249251     -5.723768      5.681056
  C      -6.841322     -4.487161      7.653234
  C      -6.937795     -3.134947      7.010039
  O      -7.394302     -2.196616      7.664740
  C      -6.455919     -2.948218      5.578544
  C      -6.383469     -1.503638      5.183756
  C      -7.488116     -0.849127      4.626244
  C      -7.362127      0.513452      4.366130
  N      -6.255546      1.226845      4.569314
  C      -5.157140      0.599488      5.070237
  C      -5.220199     -0.782730      5.412535
  C      -7.108690     -4.554065      9.029486
  H      -9.936794     -0.609039      5.714238
  H     -10.788409     -0.751681      7.262694
  H     -11.440772      0.328819      5.984278
  H      -8.238631     -0.233222      7.416295
  H      -6.240037     -0.140438      8.387393
  H      -4.375396      1.220800      9.399727
  H      -7.154572      7.021725      7.881551
  H      -8.362553      5.751913      7.575813
  H      -8.293979      4.863611      5.340538
  H      -6.952728      3.675296      3.600430
  H      -4.587949      5.887089      7.342420
  H      -8.568158      3.436437      7.892728
  H       0.377429     -3.617651      7.424205
  H      -1.098757     -2.945559      8.191191
  H      -0.998983     -4.685304      7.790005
  H      -0.143429     -4.820316      5.323618
  H       0.666310     -4.958758      3.131318
  H       0.119811     -4.924934      0.692800
  H      -3.463412     -2.264806     -0.399401
  H      -5.238623     -2.326211     -0.165120
  H      -6.384340     -0.363174      0.695614
  H      -6.296222      1.789656      1.970799
  H      -2.103998     -0.751014      1.273056
  H      -3.196678     -3.226803      3.988284
  H      -7.624408     -7.099515     14.132828
  H      -6.886530     -5.501090     13.812581
  H      -8.614817     -5.755661     13.492452
  H      -7.559682     -4.770214     11.473739
  H      -6.662398     -7.874545      9.616072
  H      -6.195990     -7.805940      7.158351
  H      -7.141113     -3.511981      4.923284
  H      -5.477366     -3.440031      5.462059
  H      -8.408923     -1.387127      4.401163
  H      -8.216878      1.074379      3.971952
  H      -4.348159     -1.300569      5.810594
  H      -7.372622     -3.615842      9.523764
  N      -2.540618      4.260117      2.693772
  N      -2.085811      4.999713      1.960022
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.532151815121
  N      -3.179278      4.443345      5.352066
  Mo     -3.329439      2.931075      3.941219
  N      -4.029620      1.357066      5.196262
  C      -2.967365      0.723203      5.964552
  C      -1.987544      1.789991      6.393816
  N      -1.484851      2.531016      5.191414
  C      -0.914214      3.850495      5.605071
  C      -2.036203      4.736785      6.164807
  C      -0.462770      1.667284      4.489167
  C      -0.743483      1.561862      2.984270
  N      -2.160153      1.640776      2.841516
  H      -1.728611      5.796261      6.099337
  H      -2.219488      4.526358      7.237150
  H      -0.487905      4.309245      4.703774
  H      -0.107484      3.700284      6.343801
  H      -0.318824      0.621800      2.592114
  H      -0.259366      2.394438      2.441081
  H      -0.539182      0.664943      4.926958
  H       0.545069      2.056545      4.698955
  H      -3.358358      0.230090      6.872904
  H      -2.464921     -0.078288      5.388053
  H      -2.508211      2.502219      7.043650
  H      -1.132953      1.367292      6.950139
  C     -10.538162     -0.058050      6.500481
  C      -9.724913      1.107131      7.021774
  O     -10.129512      2.271792      6.979840
  N      -8.512556      0.735343      7.552933
  C      -7.513580      1.558444      8.094552
  C      -6.326197      0.932425      8.514926
  C      -5.289734      1.677562      9.061731
  C      -5.444291      3.049419      9.216204
  F      -4.396977      3.763237      9.721063
  C      -6.610240      3.707414      8.806888
  C      -6.758479      5.196504      8.941978
  O      -6.427024      5.792244      9.957689
  C      -7.293000      5.937050      7.709155
  C      -6.551219      5.465489      6.484235
  C      -7.219044      4.873189      5.399902
  C      -6.477895      4.211078      4.421923
  N      -5.145966      4.146735      4.469313
  C      -4.473548      4.773133      5.495760
  C      -5.154902      5.461803      6.510312
  C      -7.639784      2.947951      8.232240
  C      -0.835965     -3.800209      7.497948
  C      -1.388210     -3.425233      6.138168
  O      -2.175862     -2.492163      5.970606
  N      -0.933728     -4.219142      5.107517
  C      -1.243036     -4.109263      3.735399
  C      -0.294455     -4.575643      2.808569
  C      -0.560261     -4.527458      1.445012
  C      -1.769005     -3.996761      1.009650
  F      -2.006762     -3.997985     -0.330913
  C      -2.743495     -3.530564      1.900171
  C      -4.108173     -3.045081      1.492859
  O      -5.074612     -3.338300      2.187627
  C      -4.247805     -2.108665      0.290060
  C      -4.220833     -0.708096      0.863734
  C      -5.413367      0.014617      1.043515
  C      -5.383433      1.208845      1.757805
  N      -4.256038      1.691718      2.285817
  C      -3.077170      1.004482      2.097294
  C      -3.022476     -0.186917      1.357923
  C      -2.460881     -3.603040      3.275031
  C      -7.582821     -6.202268     13.472629
  C      -7.243604     -6.672398     12.070420
  O      -6.952871     -7.836713     11.804996
  N      -7.289316     -5.664231     11.129453
  C      -7.017994     -5.721297      9.752623
  C      -6.674309     -6.908547      9.076861
  C      -6.418142     -6.871485      7.708846
  C      -6.492922     -5.672708      7.012471
  F      -6.242423     -5.709226      5.678026
  C      -6.834887     -4.470125      7.648900
  C      -6.943874     -3.126828      6.996728
  O      -7.415286     -2.191951      7.642593
  C      -6.456506     -2.945028      5.566954
  C      -6.385863     -1.501472      5.161202
  C      -7.486688     -0.853941      4.586440
  C      -7.362502      0.508424      4.321369
  N      -6.260790      1.227065      4.536064
  C      -5.164792      0.606524      5.050005
  C      -5.226935     -0.775190      5.397214
  C      -7.097363     -4.531703      9.027435
  H      -9.963182     -0.623948      5.757348
  H     -10.792030     -0.750699      7.316701
  H     -11.456059      0.325901      6.043242
  H      -8.230714     -0.241169      7.423640
  H      -6.227465     -0.146341      8.380260
  H      -4.358774      1.206672      9.366664
  H      -7.165962      7.012924      7.901827
  H      -8.370699      5.736060      7.598232
  H      -8.307253      4.860885      5.353146
  H      -6.966504      3.684946      3.602948
  H      -4.601674      5.881389      7.351922
  H      -8.554339      3.430067      7.899439
  H       0.260556     -3.778807      7.499296
  H      -1.212036     -3.085133      8.238521
  H      -1.149903     -4.815033      7.777863
  H      -0.206532     -4.891269      5.337750
  H       0.655483     -4.981210      3.161495
  H       0.156289     -4.902896      0.714554
  H      -3.429349     -2.255012     -0.428510
  H      -5.213719     -2.312451     -0.198545
  H      -6.357700     -0.361773      0.656778
  H      -6.288305      1.789172      1.934024
  H      -2.082771     -0.730774      1.257806
  H      -3.209056     -3.244935      3.977210
  H      -7.569927     -7.064120     14.145710
  H      -6.849481     -5.460207     13.821456
  H      -8.576407     -5.730830     13.503497
  H      -7.541242     -4.742640     11.477049
  H      -6.615345     -7.841518      9.628911
  H      -6.160832     -7.781631      7.167123
  H      -7.134597     -3.514610      4.910080
  H      -5.476462     -3.433681      5.462341
  H      -8.403296     -1.395943      4.352001
  H      -8.215106      1.064677      3.913727
  H      -4.358188     -1.289177      5.807569
  H      -7.368823     -3.594930      9.518630
  N      -2.542107      4.275739      2.689754
  N      -2.084917      5.014582      1.954187
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.532746294861
  N      -3.174622      4.453984      5.336391
  Mo     -3.325524      2.932727      3.932180
  N      -4.031302      1.363431      5.190232
  C      -2.972739      0.728375      5.964856
  C      -1.991358      1.794854      6.392441
  N      -1.484000      2.530712      5.188029
  C      -0.911179      3.850146      5.597393
  C      -2.031987      4.742498      6.152462
  C      -0.463190      1.661292      4.490335
  C      -0.739841      1.556199      2.984622
  N      -2.156781      1.635207      2.839250
  H      -1.719221      5.800466      6.085834
  H      -2.218900      4.535091      7.225387
  H      -0.482277      4.303699      4.694142
  H      -0.105586      3.700496      6.338123
  H      -0.312469      0.617334      2.591394
  H      -0.256384      2.390881      2.443112
  H      -0.544027      0.659219      4.929352
  H       0.546450      2.043653      4.703999
  H      -3.368136      0.240378      6.874733
  H      -2.470088     -0.076077      5.390306
  H      -2.513408      2.509724      7.039363
  H      -1.139251      1.371833      6.952526
  C     -10.459008     -0.144645      6.538602
  C      -9.664253      1.046102      7.040982
  O     -10.100608      2.201734      7.008168
  N      -8.433040      0.704159      7.543472
  C      -7.449124      1.543316      8.081697
  C      -6.251101      0.937789      8.499414
  C      -5.221335      1.696312      9.052060
  C      -5.396689      3.062175      9.206131
  F      -4.360523      3.790002      9.696327
  C      -6.573460      3.699778      8.799654
  C      -6.742104      5.182572      8.940386
  O      -6.420283      5.773555      9.961166
  C      -7.284940      5.926683      7.713725
  C      -6.544542      5.462270      6.485686
  C      -7.214069      4.872327      5.401084
  C      -6.474129      4.216142      4.417017
  N      -5.142073      4.156367      4.459860
  C      -4.468237      4.780195      5.486859
  C      -5.148765      5.460976      6.507688
  C      -7.594398      2.927732      8.223706
  C      -1.017482     -3.789598      7.549231
  C      -1.529684     -3.405363      6.175156
  O      -2.318942     -2.477718      5.989887
  N      -1.040018     -4.187656      5.153043
  C      -1.318064     -4.081735      3.773106
  C      -0.343525     -4.539344      2.869977
  C      -0.578909     -4.492912      1.500232
  C      -1.781165     -3.971818      1.035722
  F      -1.988105     -3.973771     -0.309606
  C      -2.780757     -3.514298      1.902208
  C      -4.135757     -3.036008      1.460089
  O      -5.119548     -3.325683      2.132048
  C      -4.247110     -2.094772      0.258169
  C      -4.217145     -0.696051      0.834272
  C      -5.407365      0.032100      1.004442
  C      -5.376942      1.221946      1.726790
  N      -4.251968      1.696391      2.267641
  C      -3.073563      1.006332      2.085920
  C      -3.020537     -0.182694      1.340638
  C      -2.530173     -3.586535      3.283383
  C      -7.593000     -6.221164     13.457699
  C      -7.216645     -6.679756     12.062309
  O      -6.884591     -7.834404     11.801919
  N      -7.282677     -5.673206     11.120656
  C      -6.993367     -5.722545      9.747864
  C      -6.612500     -6.901234      9.076009
  C      -6.346654     -6.858685      7.710371
  C      -6.447990     -5.661913      7.012735
  F      -6.186971     -5.692950      5.680615
  C      -6.823018     -4.466718      7.646274
  C      -6.955269     -3.126918      6.991832
  O      -7.443079     -2.199722      7.637474
  C      -6.462989     -2.938844      5.564972
  C      -6.391966     -1.495303      5.156035
  C      -7.486698     -0.851316      4.565843
  C      -7.359074      0.508943      4.292425
  N      -6.259144      1.228937      4.512808
  C      -5.168046      0.611872      5.040702
  C      -5.234275     -0.767799      5.397807
  C      -7.095579     -4.534143      9.022317
  H      -9.881797     -0.708138      5.790465
  H     -10.686007     -0.835690      7.362274
  H     -11.392752      0.216905      6.096002
  H      -8.134735     -0.268170      7.415681
  H      -6.134649     -0.135624      8.363603
  H      -4.279392      1.241318      9.359291
  H      -7.162074      7.000754      7.914194
  H      -8.361334      5.723004      7.602727
  H      -8.302404      4.858113      5.358242
  H      -6.962492      3.689436      3.598143
  H      -4.594338      5.878279      7.349548
  H      -8.517154      3.395702      7.891380
  H       0.081780     -3.771760      7.582317
  H      -1.413666     -3.079868      8.282796
  H      -1.345753     -4.803693      7.815881
  H      -0.315986     -4.856223      5.401776
  H       0.602278     -4.936859      3.244736
  H       0.157123     -4.861816      0.786699
  H      -3.420625     -2.243158     -0.446928
  H      -5.205272     -2.292606     -0.243842
  H      -6.349809     -0.339300      0.607491
  H      -6.279820      1.806573      1.898484
  H      -2.082877     -0.731973      1.245357
  H      -3.295933     -3.237825      3.970599
  H      -7.567177     -7.083598     14.130040
  H      -6.887073     -5.458732     13.819140
  H      -8.598662     -5.777838     13.471884
  H      -7.566987     -4.759250     11.464633
  H      -6.533510     -7.832745      9.629448
  H      -6.061844     -7.762656      7.171048
  H      -7.136124     -3.510079      4.904326
  H      -5.481155     -3.424525      5.466258
  H      -8.401725     -1.392890      4.324973
  H      -8.207763      1.061378      3.870421
  H      -4.369924     -1.281266      5.817659
  H      -7.394920     -3.604493      9.511717
  N      -2.539069      4.274299      2.673596
  N      -2.083644      5.007707      1.932429
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.533297397747
  N      -3.172483      4.468919      5.315720
  Mo     -3.326818      2.930673      3.927043
  N      -4.026942      1.373777      5.199670
  C      -2.971893      0.745350      5.985466
  C      -1.992623      1.817250      6.401814
  N      -1.484864      2.542159      5.190013
  C      -0.913666      3.867234      5.586447
  C      -2.032483      4.763452      6.131722
  C      -0.462553      1.667474      4.500629
  C      -0.733937      1.555781      2.996573
  N      -2.149278      1.631112      2.849907
  H      -1.718629      5.820882      6.057871
  H      -2.221208      4.564760      7.205500
  H      -0.485166      4.311235      4.677823
  H      -0.107655      3.725923      6.328496
  H      -0.302960      0.617404      2.605975
  H      -0.251907      2.391410      2.453620
  H      -0.544925      0.667185      4.946415
  H       0.546464      2.049021      4.715617
  H      -3.370125      0.268123      6.899942
  H      -2.467473     -0.064121      5.420718
  H      -2.516068      2.539268      7.040605
  H      -1.140285      1.402054      6.967673
  C     -10.483839     -0.143119      6.596411
  C      -9.677977      1.045810      7.078164
  O     -10.113492      2.198870      7.038565
  N      -8.440509      0.708195      7.568880
  C      -7.453508      1.550585      8.102212
  C      -6.252607      0.948050      8.513077
  C      -5.220861      1.713273      9.048745
  C      -5.398613      3.082863      9.195843
  F      -4.359318      3.816994      9.677498
  C      -6.576643      3.716214      8.800060
  C      -6.747632      5.200066      8.932834
  O      -6.423204      5.792685      9.949019
  C      -7.288090      5.939745      7.698897
  C      -6.548143      5.469219      6.471786
  C      -7.219901      4.871025      5.392538
  C      -6.481088      4.210483      4.408884
  N      -5.148759      4.157522      4.446710
  C      -4.472041      4.789599      5.469291
  C      -5.150978      5.471542      6.490400
  C      -7.598909      2.938078      8.238200
  C      -1.080972     -3.863439      7.553128
  C      -1.579665     -3.462678      6.178116
  O      -2.370702     -2.537832      5.994120
  N      -1.074110     -4.228053      5.152490
  C      -1.340086     -4.109268      3.771467
  C      -0.361741     -4.566617      2.872921
  C      -0.588086     -4.512528      1.501977
  C      -1.783996     -3.983158      1.032719
  F      -1.982525     -3.978454     -0.313124
  C      -2.785547     -3.521812      1.894778
  C      -4.133678     -3.031574      1.444533
  O      -5.122948     -3.303494      2.110943
  C      -4.233406     -2.083544      0.245621
  C      -4.199805     -0.685874      0.827283
  C      -5.388970      0.049187      0.992947
  C      -5.360709      1.235951      1.725307
  N      -4.238414      1.703286      2.276907
  C      -3.062044      1.005997      2.095208
  C      -3.005197     -0.180240      1.345421
  C      -2.544751     -3.602097      3.276669
  C      -7.609158     -6.235584     13.439991
  C      -7.197944     -6.685497     12.052743
  O      -6.823933     -7.830112     11.803527
  N      -7.279924     -5.683513     11.106421
  C      -6.969143     -5.727709      9.738613
  C      -6.548389     -6.898437      9.075542
  C      -6.265171     -6.850721      7.714357
  C      -6.388601     -5.656383      7.013145
  F      -6.108189     -5.683473      5.686086
  C      -6.800983     -4.468191      7.638573
  C      -6.952479     -3.128757      6.981834
  O      -7.461436     -2.208323      7.624348
  C      -6.449473     -2.930573      5.561900
  C      -6.384580     -1.486338      5.157874
  C      -7.475597     -0.845707      4.557050
  C      -7.347218      0.513684      4.280534
  N      -6.249302      1.234917      4.506457
  C      -5.162984      0.620121      5.047075
  C      -5.229322     -0.756574      5.409605
  C      -7.090876     -4.541410      9.009788
  H      -9.918710     -0.721440      5.852102
  H     -10.711353     -0.817888      7.435403
  H     -11.417757      0.219619      6.154568
  H      -8.149119     -0.265837      7.449576
  H      -6.132933     -0.129047      8.383802
  H      -4.272903      1.262956      9.353868
  H      -7.162904      7.013894      7.894972
  H      -8.365228      5.738296      7.588477
  H      -8.308894      4.853469      5.353883
  H      -6.968593      3.674539      3.594251
  H      -4.594782      5.896098      7.328389
  H      -8.524753      3.403079      7.906802
  H       0.020216     -3.849161      7.596188
  H      -1.483834     -3.162301      8.290710
  H      -1.414695     -4.881121      7.807006
  H      -0.353775     -4.900314      5.402332
  H       0.578862     -4.972159      3.251078
  H       0.149986     -4.882748      0.790820
  H      -3.406935     -2.234416     -0.454882
  H      -5.188020     -2.274329     -0.260000
  H      -6.330750     -0.317314      0.585824
  H      -6.261957      1.822947      1.892794
  H      -2.068721     -0.731247      1.254442
  H      -3.310634     -3.250570      3.962222
  H      -7.568360     -7.096333     14.115340
  H      -6.930978     -5.451429     13.809400
  H      -8.627708     -5.821864     13.438133
  H      -7.595724     -4.776929     11.442775
  H      -6.451822     -7.827726      9.632603
  H      -5.949091     -7.748478      7.180934
  H      -7.111020     -3.507060      4.892114
  H      -5.462948     -3.408464      5.470062
  H      -8.389121     -1.387489      4.309427
  H      -8.193623      1.062396      3.849037
  H      -4.367376     -1.268507      5.836128
  H      -7.418796     -3.618104      9.494148
  N      -2.544842      4.263188      2.659273
  N      -2.090819      4.990883      1.913472
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.533564125688
  N      -3.182286      4.462273      5.322654
  Mo     -3.325930      2.929333      3.927862
  N      -4.032049      1.366631      5.182905
  C      -2.982047      0.733639      5.970512
  C      -2.006221      1.802545      6.398369
  N      -1.493152      2.534332      5.194881
  C      -0.923992      3.855370      5.603660
  C      -2.047313      4.744577      6.150863
  C      -0.466272      1.665130      4.504331
  C      -0.730628      1.561108      2.998110
  N      -2.146755      1.634625      2.849634
  H      -1.730718      5.801969      6.092370
  H      -2.244384      4.533135      7.219852
  H      -0.490266      4.306737      4.701933
  H      -0.121940      3.709053      6.347723
  H      -0.297147      0.623167      2.605461
  H      -0.245805      2.399841      2.458555
  H      -0.550986      0.661843      4.945704
  H       0.542030      2.045923      4.726002
  H      -3.383512      0.252576      6.878515
  H      -2.474292     -0.070491      5.404367
  H      -2.534049      2.520822      7.037250
  H      -1.155538      1.387117      6.965791
  C     -10.417550     -0.232664      6.635523
  C      -9.614972      0.962443      7.105805
  O     -10.067020      2.109686      7.080062
  N      -8.364108      0.638432      7.568717
  C      -7.384962      1.490324      8.099137
  C      -6.171893      0.900827      8.496392
  C      -5.148130      1.678986      9.026529
  C      -5.344832      3.048894      9.187154
  F      -4.311438      3.794341      9.666951
  C      -6.537204      3.670151      8.802208
  C      -6.740261      5.153537      8.948502
  O      -6.424587      5.747952      9.967340
  C      -7.299217      5.888629      7.717548
  C      -6.559951      5.431276      6.486015
  C      -7.229430      4.839164      5.403715
  C      -6.487030      4.194784      4.414419
  N      -5.153458      4.150382      4.450222
  C      -4.480884      4.774974      5.477132
  C      -5.162516      5.442899      6.503534
  C      -7.550705      2.877691      8.242393
  C      -1.268300     -3.920365      7.570919
  C      -1.723390     -3.490891      6.190356
  O      -2.522228     -2.572260      6.000696
  N      -1.166790     -4.221615      5.167346
  C      -1.391400     -4.076951      3.782888
  C      -0.379994     -4.501465      2.904316
  C      -0.569583     -4.427703      1.529249
  C      -1.762030     -3.910931      1.036974
  F      -1.923022     -3.886599     -0.313172
  C      -2.793012     -3.476489      1.879140
  C      -4.135078     -2.996170      1.400473
  O      -5.139553     -3.278900      2.037766
  C      -4.213811     -2.053267      0.199181
  C      -4.185407     -0.661641      0.790114
  C      -5.376829      0.070195      0.955626
  C      -5.354173      1.247488      1.699764
  N      -4.235286      1.709124      2.260410
  C      -3.055725      1.017820      2.078955
  C      -2.995086     -0.161253      1.319455
  C      -2.588862     -3.577482      3.264487
  C      -7.603930     -6.116485     13.459301
  C      -7.183320     -6.587733     12.080598
  O      -6.793220     -7.731368     11.854843
  N      -7.272192     -5.605254     11.114669
  C      -6.955580     -5.671328      9.748175
  C      -6.524821     -6.849717      9.106982
  C      -6.236231     -6.823421      7.745981
  C      -6.364839     -5.642873      7.023667
  F      -6.080973     -5.692746      5.697665
  C      -6.787304     -4.447040      7.626915
  C      -6.943688     -3.117612      6.950085
  O      -7.461887     -2.189172      7.577310
  C      -6.444157     -2.932078      5.527592
  C      -6.386081     -1.488384      5.125672
  C      -7.474931     -0.849107      4.523448
  C      -7.345450      0.510745      4.247207
  N      -6.247861      1.230711      4.476945
  C      -5.165826      0.614623      5.021103
  C      -5.233447     -0.759227      5.381704
  C      -7.081623     -4.499162      8.998364
  H      -9.861732     -0.807733      5.884126
  H     -10.629732     -0.906804      7.480257
  H     -11.359586      0.123139      6.207817
  H      -8.065091     -0.333364      7.441961
  H      -6.036090     -0.177656      8.359301
  H      -4.196328      1.238045      9.314197
  H      -7.186427      6.964885      7.913504
  H      -8.374433      5.674174      7.616040
  H      -8.318511      4.815573      5.366381
  H      -6.971358      3.663164      3.597058
  H      -4.607874      5.863137      7.344448
  H      -8.486186      3.330418      7.921894
  H      -0.170576     -3.905111      7.650400
  H      -1.698098     -3.236953      8.308993
  H      -1.606568     -4.946439      7.791942
  H      -0.445954     -4.891133      5.426832
  H       0.556883     -4.898654      3.300771
  H       0.193994     -4.773697      0.831633
  H      -3.379588     -2.207882     -0.492745
  H      -5.162527     -2.237505     -0.317491
  H      -6.316050     -0.293059      0.540025
  H      -6.257230      1.831428      1.867719
  H      -2.058794     -0.711547      1.230594
  H      -3.378454     -3.250210      3.934158
  H      -7.558264     -6.963961     14.150720
  H      -6.933120     -5.321289     13.818499
  H      -8.627335     -5.710769     13.445566
  H      -7.598155     -4.696372     11.433250
  H      -6.424080     -7.767627      9.680884
  H      -5.911951     -7.727307      7.229030
  H      -7.104274     -3.513227      4.860205
  H      -5.456247     -3.409672      5.435310
  H      -8.387985     -1.390973      4.274482
  H      -8.189405      1.058807      3.812866
  H      -4.374333     -1.271407      5.810604
  H      -7.415576     -3.570374      9.466699
  N      -2.528923      4.273037      2.678707
  N      -2.069779      5.005240      1.939233
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.534124213455
  N      -3.188505      4.493823      5.282430
  Mo     -3.338252      2.936887      3.914263
  N      -4.044486      1.386213      5.184402
  C      -2.999471      0.763669      5.987967
  C      -2.023477      1.839503      6.403417
  N      -1.504333      2.554061      5.192653
  C      -0.934083      3.879484      5.584562
  C      -2.057029      4.779552      6.114906
  C      -0.473916      1.677120      4.517643
  C      -0.732710      1.559603      3.011835
  N      -2.149170      1.627965      2.858131
  H      -1.735861      5.835149      6.047050
  H      -2.262065      4.580561      7.185207
  H      -0.497003      4.317292      4.677631
  H      -0.134370      3.742504      6.333205
  H      -0.294758      0.620282      2.627668
  H      -0.249346      2.395906      2.467821
  H      -0.558632      0.678711      4.968377
  H       0.534027      2.060136      4.738561
  H      -3.406830      0.301672      6.904019
  H      -2.487126     -0.052203      5.438299
  H      -2.554039      2.567079      7.029632
  H      -1.175588      1.431324      6.980919
  C     -10.427640     -0.184103      6.683073
  C      -9.625031      1.023158      7.128680
  O     -10.082988      2.169466      7.095400
  N      -8.369487      0.707962      7.582749
  C      -7.390457      1.560797      8.099718
  C      -6.175725      0.973236      8.508614
  C      -5.150108      1.752799      9.033934
  C      -5.342659      3.121695      9.179931
  F      -4.307771      3.867218      9.643096
  C      -6.534412      3.741231      8.784314
  C      -6.729517      5.223257      8.919825
  O      -6.411435      5.827771      9.935825
  C      -7.286413      5.949859      7.687993
  C      -6.555303      5.478434      6.456944
  C      -7.232058      4.875952      5.385373
  C      -6.497142      4.220271      4.399203
  N      -5.164084      4.173607      4.426094
  C      -4.485143      4.806736      5.441921
  C      -5.158559      5.487318      6.464859
  C      -7.552003      2.947251      8.226673
  C      -1.309438     -4.007339      7.603209
  C      -1.746006     -3.548118      6.226948
  O      -2.533489     -2.617434      6.051989
  N      -1.184634     -4.266846      5.193524
  C      -1.402385     -4.115287      3.807426
  C      -0.389126     -4.543347      2.931931
  C      -0.570963     -4.466146      1.555294
  C      -1.759091     -3.945511      1.057258
  F      -1.916352     -3.922850     -0.293843
  C      -2.792094     -3.507595      1.895759
  C      -4.129547     -3.019230      1.411013
  O      -5.142946     -3.309310      2.037799
  C      -4.196108     -2.073018      0.208895
  C      -4.172085     -0.681092      0.795403
  C      -5.364306      0.050752      0.944739
  C      -5.348142      1.231123      1.682061
  N      -4.232700      1.693186      2.250329
  C      -3.051558      1.004138      2.084071
  C      -2.986336     -0.179880      1.332526
  C      -2.594943     -3.608943      3.282880
  C      -7.596212     -6.255862     13.419200
  C      -7.147507     -6.693008     12.037872
  O      -6.735987     -7.824856     11.794404
  N      -7.243640     -5.695577     11.089413
  C      -6.915986     -5.732482      9.724382
  C      -6.464771     -6.891867      9.064846
  C      -6.170983     -6.837506      7.705843
  C      -6.315253     -5.648038      7.003712
  F      -6.029239     -5.672286      5.677243
  C      -6.757058     -4.469904      7.626049
  C      -6.930914     -3.130851      6.974203
  O      -7.453056     -2.222248      7.622155
  C      -6.451359     -2.918128      5.550172
  C      -6.402745     -1.470341      5.152630
  C      -7.494134     -0.833377      4.552715
  C      -7.362458      0.523206      4.257368
  N      -6.262796      1.245079      4.475470
  C      -5.181427      0.634370      5.027234
  C      -5.249091     -0.737112      5.399153
  C      -7.054572     -4.550399      8.995170
  H      -9.876546     -0.773749      5.937718
  H     -10.636648     -0.842897      7.541284
  H     -11.373132      0.163607      6.256796
  H      -8.076740     -0.269175      7.477718
  H      -6.036892     -0.103698      8.387716
  H      -4.200558      1.314395      9.325714
  H      -7.161207      7.024409      7.875113
  H      -8.363186      5.744736      7.593133
  H      -8.320919      4.854520      5.355491
  H      -6.986203      3.680236      3.592056
  H      -4.597556      5.915279      7.296699
  H      -8.483346      3.397495      7.904995
  H      -0.214707     -4.025376      7.695959
  H      -1.723458     -3.323379      8.351995
  H      -1.678897     -5.023476      7.797891
  H      -0.471003     -4.944533      5.450743
  H       0.544515     -4.945371      3.331421
  H       0.194283     -4.814663      0.860652
  H      -3.357892     -2.228642     -0.478089
  H      -5.141476     -2.252982     -0.315047
  H      -6.297687     -0.316410      0.522441
  H      -6.253424      1.815526      1.843115
  H      -2.049326     -0.731561      1.254604
  H      -3.386548     -3.278294      3.948802
  H      -7.548847     -7.115238     14.093596
  H      -6.943073     -5.459235     13.806242
  H      -8.624615     -5.865082     13.396301
  H      -7.588512     -4.798886     11.421185
  H      -6.353044     -7.816841      9.622801
  H      -5.831252     -7.726182      7.173947
  H      -7.115847     -3.496048      4.884335
  H      -5.461331     -3.387205      5.441681
  H      -8.410005     -1.375148      4.313181
  H      -8.205959      1.065261      3.813539
  H      -4.388088     -1.246892      5.826228
  H      -7.403039     -3.635702      9.479085
  N      -2.546158      4.270363      2.643743
  N      -2.081336      4.992865      1.897600
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.534418517798
  N      -3.188392      4.514402      5.273184
  Mo     -3.334213      2.949032      3.912449
  N      -4.052296      1.404154      5.183887
  C      -3.014922      0.783599      5.998617
  C      -2.035343      1.858386      6.412277
  N      -1.507779      2.569432      5.202753
  C      -0.937399      3.896004      5.593827
  C      -2.061727      4.802201      6.112009
  C      -0.475032      1.691167      4.534511
  C      -0.728121      1.571048      3.027920
  N      -2.142759      1.632655      2.870025
  H      -1.738259      5.856864      6.040998
  H      -2.274981      4.609290      7.182357
  H      -0.493312      4.328911      4.687568
  H      -0.142828      3.760958      6.349052
  H      -0.286354      0.635677      2.644670
  H      -0.248034      2.408254      2.487817
  H      -0.561998      0.695018      4.985202
  H       0.531215      2.076433      4.759022
  H      -3.432160      0.331484      6.917775
  H      -2.504135     -0.042078      5.459060
  H      -2.565426      2.589752      7.032954
  H      -1.192101      1.449648      6.995721
  C     -10.421982     -0.210847      6.710344
  C      -9.623578      1.003464      7.142640
  O     -10.087056      2.146741      7.123692
  N      -8.358709      0.697985      7.585785
  C      -7.379389      1.556804      8.103068
  C      -6.164424      0.975336      8.498150
  C      -5.138390      1.756088      9.020085
  C      -5.335017      3.121566      9.163940
  F      -4.298006      3.870691      9.632048
  C      -6.527945      3.736490      8.777269
  C      -6.721756      5.216646      8.904822
  O      -6.402826      5.821073      9.917970
  C      -7.289543      5.946114      7.683570
  C      -6.560297      5.487505      6.447059
  C      -7.235236      4.882589      5.373181
  C      -6.497640      4.228879      4.386300
  N      -5.163767      4.185755      4.414140
  C      -4.487364      4.823543      5.430444
  C      -5.163503      5.505633      6.452700
  C      -7.543573      2.941490      8.232966
  C      -1.413625     -4.076002      7.620409
  C      -1.822091     -3.604871      6.238870
  O      -2.606806     -2.674761      6.054282
  N      -1.244609     -4.315658      5.209849
  C      -1.440045     -4.152027      3.820708
  C      -0.414808     -4.580993      2.959940
  C      -0.571705     -4.493690      1.580901
  C      -1.746824     -3.961507      1.065218
  F      -1.878101     -3.932507     -0.288763
  C      -2.792145     -3.521534      1.888081
  C      -4.120987     -3.024394      1.385358
  O      -5.141704     -3.309934      2.002503
  C      -4.169399     -2.064923      0.188109
  C      -4.149040     -0.671617      0.782936
  C      -5.341978      0.060410      0.925741
  C      -5.330939      1.239485      1.668557
  N      -4.219464      1.700494      2.248785
  C      -3.037129      1.011145      2.087471
  C      -2.966520     -0.171462      1.332192
  C      -2.619820     -3.632869      3.278760
  C      -7.529750     -6.274236     13.422278
  C      -7.085568     -6.697623     12.034307
  O      -6.662615     -7.823764     11.780078
  N      -7.203865     -5.695887     11.091235
  C      -6.887444     -5.722095      9.722381
  C      -6.430144     -6.874649      9.053598
  C      -6.149085     -6.810917      7.690819
  C      -6.311309     -5.619029      6.994387
  F      -6.035843     -5.631947      5.663819
  C      -6.759183     -4.448281      7.625675
  C      -6.947297     -3.110543      6.976675
  O      -7.463723     -2.205526      7.629856
  C      -6.468316     -2.897940      5.553662
  C      -6.414500     -1.452496      5.146314
  C      -7.499325     -0.816903      4.528796
  C      -7.361986      0.537084      4.223562
  N      -6.263671      1.259037      4.448091
  C      -5.188812      0.651902      5.020435
  C      -5.261739     -0.718534      5.400335
  C      -7.044224     -4.537330      8.998417
  H      -9.871130     -0.806083      5.967936
  H     -10.618639     -0.860896      7.572416
  H     -11.375233      0.127303      6.286971
  H      -8.062993     -0.278100      7.477006
  H      -6.025275     -0.096357      8.377332
  H      -4.180026      1.319475      9.320596
  H      -7.170064      7.023702      7.874968
  H      -8.368014      5.731475      7.593246
  H      -8.324361      4.855076      5.343510
  H      -6.985240      3.686029      3.576991
  H      -4.603625      5.935504      7.285239
  H      -8.480490      3.390880      7.905693
  H      -0.319811     -4.102850      7.731339
  H      -1.837267     -3.394334      8.365533
  H      -1.793548     -5.090834      7.803336
  H      -0.538991     -4.998638      5.473923
  H       0.508412     -4.991450      3.373401
  H       0.203278     -4.842645      0.898335
  H      -3.322489     -2.218654     -0.485387
  H      -5.109542     -2.239077     -0.353956
  H      -6.272612     -0.305224      0.494877
  H      -6.238760      1.823147      1.826725
  H      -2.028258     -0.723272      1.258387
  H      -3.420540     -3.295969      3.932725
  H      -7.469463     -7.138373     14.091065
  H      -6.881943     -5.473903     13.809996
  H      -8.561865     -5.893189     13.409034
  H      -7.558145     -4.804777     11.430616
  H      -6.304279     -7.801673      9.607096
  H      -5.805332     -7.694163      7.151593
  H      -7.132565     -3.478043      4.889931
  H      -5.479645     -3.366519      5.449908
  H      -8.414087     -1.357490      4.283888
  H      -8.199566      1.077121      3.763789
  H      -4.405874     -1.226376      5.842126
  H      -7.397236     -3.627405      9.488952
  N      -2.536679      4.273751      2.638254
  N      -2.071662      4.992191      1.889798
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.535050600062
  N      -3.194656      4.517260      5.278666
  Mo     -3.331101      2.950256      3.919539
  N      -4.061517      1.408535      5.186204
  C      -3.034511      0.788787      6.013358
  C      -2.060574      1.863408      6.436508
  N      -1.519263      2.570324      5.231650
  C      -0.950794      3.896186      5.626818
  C      -2.078610      4.802615      6.131365
  C      -0.480281      1.688348      4.579690
  C      -0.714171      1.566324      3.071292
  N      -2.127196      1.631499      2.896620
  H      -1.752549      5.856847      6.065486
  H      -2.305658      4.609074      7.198093
  H      -0.496243      4.327319      4.725113
  H      -0.165069      3.761001      6.390607
  H      -0.270106      0.628048      2.696144
  H      -0.223770      2.401314      2.534743
  H      -0.576414      0.692779      5.032143
  H       0.523514      2.071575      4.816388
  H      -3.461928      0.339797      6.927849
  H      -2.517578     -0.037183      5.482814
  H      -2.597382      2.596691      7.049069
  H      -1.224361      1.455873      7.030566
  C     -10.393787     -0.233876      6.725039
  C      -9.602055      0.987706      7.147461
  O     -10.073968      2.126909      7.112004
  N      -8.335153      0.693613      7.589201
  C      -7.363096      1.563860      8.098719
  C      -6.142957      0.996021      8.506825
  C      -5.131249      1.792244      9.031491
  C      -5.343709      3.158169      9.168276
  F      -4.319996      3.921220      9.639529
  C      -6.539658      3.759745      8.769122
  C      -6.749400      5.240435      8.888881
  O      -6.435493      5.854432      9.897968
  C      -7.313921      5.954841      7.654025
  C      -6.575259      5.490021      6.424665
  C      -7.242450      4.883404      5.347587
  C      -6.497680      4.230169      4.366099
  N      -5.164283      4.188502      4.402591
  C      -4.495467      4.826698      5.423349
  C      -5.178269      5.508930      6.440175
  C      -7.542872      2.949067      8.218385
  C      -1.560380     -4.188706      7.621554
  C      -1.941885     -3.687086      6.243483
  O      -2.724300     -2.754451      6.064782
  N      -1.346414     -4.378750      5.212982
  C      -1.513342     -4.193836      3.823998
  C      -0.470374     -4.613819      2.980792
  C      -0.594543     -4.505231      1.600167
  C      -1.754966     -3.959834      1.065780
  F      -1.854120     -3.906041     -0.290304
  C      -2.816725     -3.528925      1.870663
  C      -4.126124     -3.012180      1.342342
  O      -5.166418     -3.296387      1.924012
  C      -4.129876     -2.039872      0.158782
  C      -4.111693     -0.656844      0.771624
  C      -5.303696      0.080161      0.899526
  C      -5.300035      1.254412      1.649479
  N      -4.195791      1.708570      2.247543
  C      -3.013856      1.013274      2.102192
  C      -2.936113     -0.167647      1.345658
  C      -2.678719     -3.662763      3.262896
  C      -7.408959     -6.240698     13.423166
  C      -6.985415     -6.669009     12.031470
  O      -6.552281     -7.791259     11.778649
  N      -7.128746     -5.674759     11.084859
  C      -6.831600     -5.705886      9.712881
  C      -6.371792     -6.857661      9.044693
  C      -6.107099     -6.797880      7.679665
  C      -6.287824     -5.610770      6.980422
  F      -6.025301     -5.628426      5.648503
  C      -6.739417     -4.440736      7.610941
  C      -6.942833     -3.104536      6.961386
  O      -7.464745     -2.201618      7.616598
  C      -6.473725     -2.888031      5.535694
  C      -6.426096     -1.441390      5.137038
  C      -7.511138     -0.803681      4.523477
  C      -7.371541      0.550664      4.221304
  N      -6.271335      1.270071      4.445397
  C      -5.198374      0.659660      5.016009
  C      -5.273560     -0.709558      5.393600
  C      -7.008472     -4.526370      8.985941
  H      -9.836565     -0.835091      5.993181
  H     -10.595412     -0.874619      7.596255
  H     -11.343524      0.094980      6.290930
  H      -8.035815     -0.282632      7.494752
  H      -5.989480     -0.078010      8.393362
  H      -4.172376      1.367691      9.334245
  H      -7.201735      7.032870      7.836412
  H      -8.389440      5.735370      7.559635
  H      -8.331201      4.856172      5.310209
  H      -6.978952      3.687055      3.553963
  H      -4.624383      5.939600      7.276119
  H      -8.480866      3.385080      7.885751
  H      -0.468418     -4.227379      7.749625
  H      -1.990702     -3.518982      8.372604
  H      -1.952609     -5.204337      7.778529
  H      -0.646912     -5.066595      5.478608
  H       0.442031     -5.033514      3.409437
  H       0.195144     -4.845934      0.930468
  H      -3.264796     -2.194875     -0.494273
  H      -5.055745     -2.197113     -0.409069
  H      -6.228422     -0.276628      0.448243
  H      -6.206227      1.842189      1.792384
  H      -1.998926     -0.722080      1.283921
  H      -3.494485     -3.333302      3.901459
  H      -7.328327     -7.099667     14.096116
  H      -6.762059     -5.431281     13.793727
  H      -8.444538     -5.870276     13.425936
  H      -7.486909     -4.785457     11.423951
  H      -6.230098     -7.780567      9.600855
  H      -5.760905     -7.680435      7.140893
  H      -7.139441     -3.468541      4.873233
  H      -5.483007     -3.352391      5.422955
  H      -8.427211     -1.342706      4.278044
  H      -8.208308      1.092746      3.763534
  H      -4.418575     -1.219457      5.833454
  H      -7.362310     -3.616764      9.476646
  N      -2.515230      4.272537      2.655173
  N      -2.038756      4.989686      1.912616
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.532185326271
  N      -3.161969      4.502460      5.278312
  Mo     -3.301972      2.936762      3.920782
  N      -4.047369      1.395813      5.176781
  C      -3.029308      0.777530      6.012914
  C      -2.056337      1.847456      6.444709
  N      -1.502597      2.547178      5.244176
  C      -0.925732      3.866858      5.643564
  C      -2.051659      4.777190      6.141898
  C      -0.465593      1.656934      4.602763
  C      -0.689785      1.533198      3.092736
  N      -2.102773      1.606441      2.911234
  H      -1.718154      5.829254      6.083197
  H      -2.290431      4.581023      7.204796
  H      -0.462186      4.296062      4.746305
  H      -0.146588      3.725734      6.411808
  H      -0.250980      0.588892      2.725240
  H      -0.187718      2.361672      2.555345
  H      -0.575388      0.663045      5.056405
  H       0.538628      2.034898      4.846056
  H      -3.465205      0.331994      6.922620
  H      -2.508568     -0.049550      5.491167
  H      -2.594629      2.583788      7.050489
  H      -1.227080      1.437943      7.045964
  C     -10.539160     -0.095099      6.774707
  C      -9.691023      1.096993      7.171016
  O     -10.117931      2.254212      7.130841
  N      -8.431137      0.753720      7.596026
  C      -7.426186      1.590107      8.098337
  C      -6.225344      0.984089      8.511780
  C      -5.196122      1.750663      9.045170
  C      -5.367496      3.124111      9.184465
  F      -4.324929      3.855073      9.666934
  C      -6.542393      3.764595      8.774001
  C      -6.710751      5.254932      8.884935
  O      -6.387209      5.869563      9.890907
  C      -7.270381      5.966852      7.644564
  C      -6.536644      5.488831      6.417522
  C      -7.206051      4.885246      5.341011
  C      -6.463311      4.228951      4.361652
  N      -5.129209      4.182296      4.397002
  C      -4.459771      4.816258      5.417538
  C      -5.139636      5.500938      6.433803
  C      -7.564519      2.981885      8.215129
  C      -2.007787     -4.059772      7.727991
  C      -2.309710     -3.585934      6.321486
  O      -3.073363     -2.651001      6.080291
  N      -1.665606     -4.305744      5.343907
  C      -1.754322     -4.155845      3.945855
  C      -0.666379     -4.601696      3.175882
  C      -0.705954     -4.522980      1.788922
  C      -1.827043     -3.978498      1.174254
  F      -1.841238     -3.951193     -0.186658
  C      -2.931021     -3.523494      1.904662
  C      -4.197258     -2.998546      1.291062
  O      -5.274449     -3.259133      1.811645
  C      -4.108391     -2.026286      0.117529
  C      -4.084790     -0.654403      0.748239
  C      -5.272547      0.089887      0.866993
  C      -5.269418      1.254460      1.628216
  N      -4.167816      1.697727      2.238434
  C      -2.987359      0.995703      2.104463
  C      -2.912692     -0.183247      1.345825
  C      -2.880211     -3.631433      3.304692
  C      -7.173043     -6.267234     13.357595
  C      -6.737756     -6.689977     11.967595
  O      -6.253349     -7.792698     11.723380
  N      -6.930475     -5.712978     11.012462
  C      -6.633837     -5.742566      9.640443
  C      -6.123468     -6.877961      8.981461
  C      -5.858707     -6.816818      7.616608
  C      -6.088268     -5.644564      6.908472
  F      -5.820289     -5.661246      5.577462
  C      -6.593034     -4.491499      7.529110
  C      -6.846378     -3.167958      6.871964
  O      -7.419846     -2.285452      7.514638
  C      -6.369565     -2.936724      5.450900
  C      -6.357307     -1.487126      5.067621
  C      -7.441689     -0.868803      4.435500
  C      -7.322901      0.490750      4.147260
  N      -6.241563      1.229934      4.397198
  C      -5.171698      0.636843      4.988716
  C      -5.229300     -0.733622      5.355809
  C      -6.861740     -4.578707      8.904058
  H     -10.011594     -0.734318      6.054704
  H     -10.766415     -0.709395      7.659241
  H     -11.473672      0.265609      6.336412
  H      -8.173537     -0.235794      7.505841
  H      -6.103100     -0.096401      8.398559
  H      -4.256350      1.293920      9.345532
  H      -7.149332      7.045828      7.817585
  H      -8.347524      5.756578      7.555022
  H      -8.294750      4.864713      5.301608
  H      -6.947779      3.691114      3.548924
  H      -4.583903      5.928819      7.269586
  H      -8.486856      3.445136      7.876872
  H      -0.925181     -4.123643      7.907701
  H      -2.455439     -3.359844      8.438236
  H      -2.435600     -5.062042      7.894399
  H      -0.986106     -4.990444      5.663736
  H       0.216032     -5.016213      3.668639
  H       0.120447     -4.882674      1.175872
  H      -3.211489     -2.201775     -0.491417
  H      -5.008617     -2.152929     -0.498484
  H      -6.194334     -0.252781      0.399505
  H      -6.172755      1.847505      1.763313
  H      -1.979715     -0.745156      1.292556
  H      -3.733824     -3.283045      3.880738
  H      -7.052861     -7.115569     14.037800
  H      -6.558994     -5.428273     13.717856
  H      -8.223730     -5.941145     13.362160
  H      -7.328788     -4.838539     11.344564
  H      -5.942867     -7.789021      9.544494
  H      -5.473668     -7.687209      7.084987
  H      -7.009136     -3.533587      4.777970
  H      -5.362731     -3.369106      5.347287
  H      -8.340666     -1.425352      4.167103
  H      -8.160364      1.020170      3.678972
  H      -4.373477     -1.230228      5.806747
  H      -7.254249     -3.681118      9.386958
  N      -2.458629      4.251797      2.667267
  N      -1.970339      4.965760      1.928249
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.535091199072
  N      -3.199289      4.521253      5.303936
  Mo     -3.326533      2.956242      3.944289
  N      -4.079085      1.414584      5.192719
  C      -3.065803      0.793738      6.032662
  C      -2.095245      1.863420      6.472934
  N      -1.534601      2.569533      5.278717
  C      -0.964286      3.889981      5.684943
  C      -2.096155      4.796628      6.176676
  C      -0.489170      1.685645      4.641088
  C      -0.703797      1.564716      3.129122
  N      -2.116282      1.631157      2.941151
  H      -1.764754      5.849610      6.123152
  H      -2.342786      4.597390      7.237238
  H      -0.495692      4.322013      4.791714
  H      -0.189962      3.749635      6.458147
  H      -0.258553      0.622876      2.762016
  H      -0.202616      2.396864      2.595908
  H      -0.596700      0.689858      5.091312
  H       0.511856      2.067838      4.891364
  H      -3.506515      0.346193      6.938794
  H      -2.542655     -0.032493      5.511196
  H      -2.638263      2.596871      7.078246
  H      -1.269073      1.452936      7.077902
  C     -10.480604     -0.172887      6.749947
  C      -9.658951      1.034120      7.157093
  O     -10.111906      2.181824      7.128421
  N      -8.392618      0.714411      7.581118
  C      -7.407843      1.567050      8.095279
  C      -6.199436      0.980933      8.516142
  C      -5.189259      1.763374      9.062769
  C      -5.386037      3.133169      9.206108
  F      -4.360695      3.879895      9.700437
  C      -6.568540      3.755061      8.786458
  C      -6.761636      5.242754      8.900464
  O      -6.452366      5.859743      9.909737
  C      -7.325388      5.950499      7.659304
  C      -6.583236      5.483726      6.433177
  C      -7.244880      4.881688      5.351286
  C      -6.494761      4.234808      4.371748
  N      -5.160586      4.194407      4.412884
  C      -4.499080      4.827924      5.438225
  C      -5.186360      5.505172      6.454400
  C      -7.572445      2.956002      8.216488
  C      -1.680322     -4.392661      7.577325
  C      -2.034529     -3.838088      6.213128
  O      -2.797264     -2.884406      6.056343
  N      -1.436790     -4.504972      5.171137
  C      -1.580877     -4.277842      3.788224
  C      -0.531934     -4.697896      2.952285
  C      -0.629989     -4.556047      1.573708
  C      -1.771682     -3.976687      1.033574
  F      -1.847098     -3.895821     -0.323127
  C      -2.837723     -3.542485      1.830448
  C      -4.128161     -2.994327      1.289220
  O      -5.185677     -3.277320      1.837517
  C      -4.085164     -2.005966      0.126641
  C      -4.073908     -0.638088      0.766103
  C      -5.269425      0.093216      0.889580
  C      -5.276531      1.258734      1.648777
  N      -4.179348      1.710823      2.259682
  C      -2.992889      1.018379      2.127013
  C      -2.906440     -0.156954      1.363813
  C      -2.725637     -3.709295      3.221490
  C      -7.292749     -6.094447     13.436432
  C      -6.848854     -6.540502     12.056258
  O      -6.363363     -7.647276     11.833597
  N      -7.036232     -5.579960     11.083446
  C      -6.731987     -5.632415      9.713527
  C      -6.219238     -6.778735      9.075760
  C      -5.947747     -6.740236      7.711295
  C      -6.173026     -5.579808      6.982729
  F      -5.899036     -5.619271      5.653336
  C      -6.679979     -4.416362      7.581885
  C      -6.927546     -3.102593      6.902881
  O      -7.504186     -2.209612      7.528212
  C      -6.443592     -2.894088      5.480829
  C      -6.414436     -1.448831      5.081975
  C      -7.486875     -0.824963      4.435587
  C      -7.351897      0.531270      4.138500
  N      -6.265931      1.261794      4.393752
  C      -5.207139      0.662441      4.998295
  C      -5.281113     -0.704552      5.372789
  C      -6.955173     -4.480789      8.956851
  H      -9.936902     -0.796808      6.028837
  H     -10.699145     -0.796824      7.630026
  H     -11.420486      0.171008      6.309650
  H      -8.114529     -0.268768      7.483667
  H      -6.056172     -0.096913      8.399308
  H      -4.245351      1.321771      9.369382
  H      -7.217397      7.030620      7.835106
  H      -8.399739      5.728339      7.565840
  H      -8.333304      4.855067      5.307634
  H      -6.972874      3.698742      3.554500
  H      -4.636207      5.932320      7.294136
  H      -8.500070      3.404062      7.872253
  H      -0.592613     -4.482397      7.706209
  H      -2.085490     -3.726390      8.343508
  H      -2.117984     -5.396160      7.707409
  H      -0.752066     -5.212627      5.424277
  H       0.364736     -5.145608      3.386888
  H       0.164232     -4.897574      0.909500
  H      -3.199223     -2.160446     -0.502872
  H      -4.995891     -2.141722     -0.471310
  H      -6.188109     -0.257569      0.422342
  H      -6.185886      1.842409      1.785915
  H      -1.968615     -0.710375      1.310194
  H      -3.548948     -3.378121      3.848882
  H      -7.178136     -6.931551     14.131318
  H      -6.679828     -5.250563     13.786952
  H      -8.343285     -5.766875     13.428728
  H      -7.436471     -4.700210     11.398550
  H      -6.042529     -7.680567      9.654435
  H      -5.561293     -7.619610      7.195834
  H      -7.086158     -3.492778      4.812400
  H      -5.440414     -3.336884      5.387497
  H      -8.389598     -1.374115      4.165010
  H      -8.180437      1.066036      3.660924
  H      -4.435352     -1.205884      5.835287
  H      -7.349395     -3.575177      9.422880
  N      -2.480638      4.275328      2.696384
  N      -1.990411      4.991593      1.960633
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.530878258201
  N      -3.189164      4.547315      5.271238
  Mo     -3.326151      2.972466      3.916581
  N      -4.084872      1.441880      5.183656
  C      -3.078130      0.814558      6.034522
  C      -2.100549      1.885067      6.466540
  N      -1.531610      2.584558      5.266607
  C      -0.962617      3.911690      5.664739
  C      -2.089630      4.828973      6.145003
  C      -0.484766      1.694481      4.636046
  C      -0.693167      1.575151      3.126184
  N      -2.100736      1.644894      2.927865
  H      -1.756926      5.882014      6.082696
  H      -2.338753      4.640247      7.208705
  H      -0.492772      4.334966      4.765378
  H      -0.188827      3.776154      6.442793
  H      -0.245622      0.638124      2.755205
  H      -0.193885      2.410670      2.601688
  H      -0.590621      0.698809      5.085675
  H       0.515860      2.072642      4.889226
  H      -3.527482      0.378055      6.949542
  H      -2.557227     -0.023169      5.518118
  H      -2.642864      2.626063      7.068245
  H      -1.278858      1.471696      7.079005
  C     -10.168793     -0.431269      6.590713
  C      -9.469454      0.834839      7.044981
  O     -10.013166      1.939670      7.006111
  N      -8.195418      0.616219      7.511310
  C      -7.278015      1.527085      8.048472
  C      -6.047994      1.005337      8.490692
  C      -5.080432      1.835970      9.045779
  C      -5.346905      3.187897      9.175411
  F      -4.367659      3.985193      9.674007
  C      -6.546149      3.745315      8.745656
  C      -6.790762      5.213721      8.869981
  O      -6.494145      5.823069      9.886359
  C      -7.343883      5.934985      7.636690
  C      -6.586018      5.500635      6.405638
  C      -7.243430      4.908273      5.312480
  C      -6.491122      4.267529      4.325837
  N      -5.160559      4.223188      4.374767
  C      -4.498298      4.855857      5.407328
  C      -5.188216      5.529180      6.428207
  C      -7.507724      2.902812      8.164767
  C      -1.924781     -4.288494      7.697741
  C      -2.213646     -3.763998      6.304123
  O      -2.948724     -2.802712      6.096094
  N      -1.588461     -4.466787      5.294242
  C      -1.679822     -4.275234      3.896261
  C      -0.614214     -4.733958      3.103057
  C      -0.666500     -4.620814      1.716838
  C      -1.777037     -4.033160      1.126214
  F      -1.811727     -3.983025     -0.233467
  C      -2.859187     -3.562781      1.879611
  C      -4.126053     -3.001892      1.291935
  O      -5.198409     -3.256052      1.830938
  C      -4.053886     -2.000468      0.125892
  C      -4.038164     -0.619112      0.748379
  C      -5.228730      0.126025      0.852257
  C      -5.239101      1.298347      1.612901
  N      -4.147691      1.742524      2.242413
  C      -2.969700      1.036963      2.115792
  C      -2.874464     -0.139949      1.353748
  C      -2.794284     -3.701171      3.278004
  C      -7.076526     -6.266320     13.417735
  C      -6.727450     -6.670081     12.000881
  O      -6.297972     -7.784570     11.708651
  N      -6.937218     -5.664571     11.078782
  C      -6.721426     -5.673996      9.692900
  C      -6.293449     -6.813514      8.982458
  C      -6.114195     -6.732238      7.606095
  C      -6.348604     -5.535976      6.936782
  F      -6.169118     -5.534109      5.592575
  C      -6.769104     -4.377094      7.609909
  C      -7.014496     -3.030216      6.994874
  O      -7.490228     -2.141040      7.697939
  C      -6.621470     -2.794732      5.551069
  C      -6.539835     -1.347181      5.150038
  C      -7.613985     -0.672402      4.551213
  C      -7.426461      0.670896      4.224716
  N      -6.298757      1.354709      4.430274
  C      -5.240104      0.714746      5.000762
  C      -5.355037     -0.652403      5.384228
  C      -6.951501     -4.484531      8.995934
  H      -9.545449     -0.999460      5.882091
  H     -10.369425     -1.082386      7.456607
  H     -11.118756     -0.159318      6.116254
  H      -7.848048     -0.342838      7.432607
  H      -5.848668     -0.058431      8.381615
  H      -4.107416      1.451655      9.380936
  H      -7.248109      7.007654      7.837867
  H      -8.414468      5.703748      7.523012
  H      -8.331784      4.877898      5.267862
  H      -6.962163      3.732410      3.500672
  H      -4.640711      5.950319      7.273615
  H      -8.448117      3.304237      7.807985
  H      -0.842935     -4.398004      7.880036
  H      -2.346586     -3.595286      8.435974
  H      -2.388457     -5.272153      7.826029
  H      -0.927438     -5.178600      5.590232
  H       0.259037     -5.188030      3.574512
  H       0.140346     -4.992532      1.085920
  H      -3.166192     -2.161259     -0.484082
  H      -4.951896     -2.131179     -0.486202
  H      -6.143256     -0.225676      0.375411
  H      -6.145526      1.889399      1.741005
  H      -1.937233     -0.697190      1.310044
  H      -3.629192     -3.344755      3.876126
  H      -6.954583     -7.135585     14.071002
  H      -6.414976     -5.457306     13.763634
  H      -8.110485     -5.903557     13.483192
  H      -7.285100     -4.783661     11.449919
  H      -6.110589     -7.744272      9.515207
  H      -5.795619     -7.605222      7.034239
  H      -7.338379     -3.348969      4.918271
  H      -5.651642     -3.282219      5.383540
  H      -8.554352     -1.177410      4.323089
  H      -8.246721      1.235223      3.756786
  H      -4.512545     -1.189379      5.818448
  H      -7.281470     -3.583921      9.520342
  N      -2.496142      4.285392      2.652269
  N      -2.001981      4.996529      1.918343
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.535831872022
  N      -3.194303      4.530831      5.294564
  Mo     -3.319714      2.957556      3.940846
  N      -4.085805      1.422447      5.192755
  C      -3.083131      0.797442      6.043898
  C      -2.112444      1.866609      6.489939
  N      -1.537451      2.569288      5.298818
  C      -0.968110      3.891934      5.703775
  C      -2.099997      4.807598      6.177660
  C      -0.487286      1.680262      4.675568
  C      -0.685636      1.559915      3.162764
  N      -2.094606      1.627645      2.959350
  H      -1.764473      5.859406      6.121196
  H      -2.358764      4.616258      7.237550
  H      -0.490374      4.316551      4.810956
  H      -0.201007      3.753890      6.485741
  H      -0.236418      0.620200      2.797397
  H      -0.180751      2.393714      2.637814
  H      -0.600808      0.684982      5.124759
  H       0.511926      2.059125      4.936613
  H      -3.535304      0.354712      6.949480
  H      -2.557728     -0.033716      5.527917
  H      -2.659070      2.602976      7.089992
  H      -1.293796      1.453404      7.104245
  C     -10.448925     -0.200020      6.749408
  C      -9.639231      1.021941      7.136056
  O     -10.102797      2.163938      7.089690
  N      -8.367777      0.723948      7.563170
  C      -7.394287      1.591524      8.073516
  C      -6.178536      1.024468      8.498537
  C      -5.177186      1.822380      9.040032
  C      -5.392047      3.187803      9.173456
  F      -4.376997      3.950120      9.662778
  C      -6.580856      3.789627      8.753132
  C      -6.789403      5.270495      8.866647
  O      -6.472892      5.890110      9.871540
  C      -7.337134      5.978740      7.621781
  C      -6.586220      5.506665      6.402501
  C      -7.242449      4.903319      5.316816
  C      -6.488470      4.250420      4.342339
  N      -5.155141      4.205790      4.391669
  C      -4.497622      4.839346      5.422047
  C      -5.189569      5.520494      6.433898
  C      -7.574197      2.977087      8.186187
  C      -1.914862     -4.414406      7.633119
  C      -2.200907     -3.855171      6.254007
  O      -2.939800     -2.889786      6.065441
  N      -1.575952     -4.535395      5.234357
  C      -1.670155     -4.314379      3.844607
  C      -0.606649     -4.762808      3.042276
  C      -0.660251     -4.626256      1.659900
  C      -1.772057     -4.025950      1.082197
  F      -1.807601     -3.952733     -0.276552
  C      -2.851411     -3.564634      1.844808
  C      -4.116597     -2.996377      1.264019
  O      -5.192316     -3.258348      1.788216
  C      -4.030268     -1.997269      0.107848
  C      -4.022344     -0.627992      0.748830
  C      -5.214423      0.113243      0.848843
  C      -5.229975      1.277439      1.614154
  N      -4.142691      1.719501      2.251071
  C      -2.960369      1.017522      2.136434
  C      -2.864107     -0.155666      1.370390
  C      -2.783587     -3.723934      3.240031
  C      -7.089927     -6.190597     13.414012
  C      -6.678776     -6.607726     12.015572
  O      -6.188606     -7.705842     11.760748
  N      -6.904413     -5.633050     11.064764
  C      -6.641815     -5.660655      9.685858
  C      -6.139564     -6.792598      9.014204
  C      -5.915590     -6.730857      7.642168
  C      -6.177864     -5.561446      6.939188
  F      -5.950649     -5.579047      5.600821
  C      -6.672983     -4.410826      7.572974
  C      -6.952268     -3.087716      6.923192
  O      -7.494787     -2.204272      7.588015
  C      -6.515542     -2.858007      5.490271
  C      -6.470646     -1.408855      5.099095
  C      -7.541345     -0.763439      4.468870
  C      -7.386052      0.590017      4.169213
  N      -6.284387      1.302433      4.410045
  C      -5.226608      0.684475      4.999837
  C      -5.318916     -0.682995      5.375050
  C      -6.899793     -4.498693      8.955129
  H      -9.896856     -0.836356      6.044750
  H     -10.667691     -0.805036      7.642234
  H     -11.390365      0.127555      6.297041
  H      -8.080908     -0.256875      7.482984
  H      -6.018900     -0.049133      8.389280
  H      -4.224045      1.397446      9.358358
  H      -7.223757      7.057359      7.798795
  H      -8.412049      5.762166      7.517210
  H      -8.330740      4.880006      5.266361
  H      -6.962501      3.711016      3.523640
  H      -4.643499      5.947670      7.276648
  H      -8.507861      3.411124      7.840377
  H      -0.835469     -4.535301      7.807683
  H      -2.331265     -3.735266      8.383567
  H      -2.386421     -5.402258      7.744595
  H      -0.915114     -5.255130      5.514417
  H       0.265943     -5.228144      3.505489
  H       0.145145     -4.989507      1.021545
  H      -3.130245     -2.156692     -0.494950
  H      -4.923681     -2.121983     -0.517077
  H      -6.125356     -0.231727      0.361856
  H      -6.137881      1.867123      1.736309
  H      -1.927650     -0.713327      1.330938
  H      -3.616889     -3.370743      3.842094
  H      -6.949377     -7.039113     14.090343
  H      -6.475866     -5.346582     13.762633
  H      -8.142473     -5.873184     13.440151
  H      -7.304204     -4.762398     11.405633
  H      -5.934874     -7.702079      9.572667
  H      -5.539288     -7.599173      7.100331
  H      -7.189621     -3.438687      4.836421
  H      -5.523537     -3.312900      5.359737
  H      -8.456580     -1.294964      4.206089
  H      -8.209927      1.137111      3.694994
  H      -4.474828     -1.199939      5.825623
  H      -7.286473     -3.603678      9.448026
  N      -2.468243      4.269876      2.689757
  N      -1.969065      4.981893      1.957275
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.536369328523
  N      -3.194461      4.540197      5.329033
  Mo     -3.315870      2.972506      3.969155
  N      -4.103254      1.436995      5.203420
  C      -3.113951      0.808390      6.066558
  C      -2.144320      1.870436      6.527107
  N      -1.551805      2.569630      5.344017
  C      -0.977079      3.885780      5.759509
  C      -2.108861      4.803843      6.227000
  C      -0.502092      1.673654      4.729479
  C      -0.684508      1.559880      3.213555
  N      -2.091429      1.636874      2.997700
  H      -1.766301      5.853813      6.182188
  H      -2.381304      4.606387      7.281814
  H      -0.488156      4.311507      4.873660
  H      -0.218629      3.739694      6.547805
  H      -0.238697      0.617075      2.850883
  H      -0.167204      2.391076      2.695284
  H      -0.631375      0.677312      5.174030
  H       0.497085      2.043521      5.003238
  H      -3.578752      0.365329      6.964337
  H      -2.584379     -0.022283      5.556709
  H      -2.693769      2.609281      7.120992
  H      -1.335132      1.452543      7.150242
  C     -10.415392     -0.205927      6.619042
  C      -9.626928      1.013245      7.053179
  O     -10.101309      2.151142      7.021500
  N      -8.362269      0.714873      7.499476
  C      -7.403613      1.576379      8.048732
  C      -6.200226      1.001026      8.495232
  C      -5.211357      1.790946      9.069063
  C      -5.425490      3.157286      9.213125
  F      -4.419125      3.911117      9.735512
  C      -6.601875      3.769102      8.768777
  C      -6.806486      5.253483      8.884042
  O      -6.520539      5.865940      9.902005
  C      -7.352495      5.966219      7.638118
  C      -6.592380      5.509379      6.418790
  C      -7.241132      4.921577      5.320572
  C      -6.480620      4.279167      4.345318
  N      -5.147784      4.228570      4.406827
  C      -4.497651      4.850669      5.447352
  C      -5.195498      5.523957      6.459942
  C      -7.583746      2.963157      8.172318
  C      -2.167667     -4.585789      7.614739
  C      -2.381281     -3.974078      6.245274
  O      -3.067697     -2.968988      6.062119
  N      -1.755102     -4.652445      5.227062
  C      -1.805350     -4.393859      3.842413
  C      -0.738038     -4.860169      3.055168
  C      -0.753124     -4.690872      1.675829
  C      -1.831484     -4.042427      1.086142
  F      -1.831826     -3.939373     -0.271087
  C      -2.913213     -3.562918      1.833577
  C      -4.150300     -2.952090      1.236482
  O      -5.243866     -3.199886      1.727494
  C      -4.015406     -1.950485      0.089724
  C      -4.006169     -0.588955      0.744653
  C      -5.196773      0.155557      0.840308
  C      -5.215875      1.310620      1.617663
  N      -4.132710      1.743565      2.266633
  C      -2.950969      1.038428      2.158373
  C      -2.852851     -0.129416      1.384771
  C      -2.883018     -3.752505      3.225791
  C      -6.945043     -6.067190     13.431445
  C      -6.504811     -6.490500     12.043413
  O      -5.953478     -7.564885     11.814077
  N      -6.777073     -5.549401     11.071134
  C      -6.503824     -5.590916      9.694522
  C      -5.939303     -6.708569      9.049093
  C      -5.708224     -6.662359      7.677538
  C      -6.024076     -5.522063      6.949437
  F      -5.785231     -5.555142      5.613296
  C      -6.581731     -4.385841      7.556710
  C      -6.914074     -3.087834      6.881357
  O      -7.509500     -2.219677      7.522953
  C      -6.474581     -2.862801      5.448675
  C      -6.452105     -1.414845      5.055760
  C      -7.515562     -0.785174      4.398781
  C      -7.366107      0.568574      4.094386
  N      -6.279303      1.294710      4.361195
  C      -5.233525      0.692106      4.986083
  C      -5.318461     -0.674154      5.359119
  C      -6.815038     -4.458413      8.938729
  H      -9.835602     -0.827610      5.923755
  H     -10.660614     -0.826031      7.494882
  H     -11.342523      0.122890      6.140016
  H      -8.069911     -0.263931      7.407031
  H      -6.040490     -0.073541      8.375768
  H      -4.268146      1.357626      9.399906
  H      -7.249247      7.045135      7.822002
  H      -8.425332      5.742736      7.526696
  H      -8.329100      4.901560      5.260645
  H      -6.948868      3.753214      3.515063
  H      -4.654964      5.940835      7.311358
  H      -8.506274      3.403769      7.804631
  H      -1.103194     -4.779839      7.811993
  H      -2.561991     -3.901628      8.371627
  H      -2.704344     -5.545376      7.688742
  H      -1.132181     -5.406231      5.505105
  H       0.107053     -5.364977      3.528203
  H       0.055521     -5.066346      1.048442
  H      -3.101282     -2.120272     -0.490014
  H      -4.893825     -2.056544     -0.559153
  H      -6.104663     -0.180065      0.340901
  H      -6.123209      1.901662      1.737014
  H      -1.919453     -0.692105      1.351937
  H      -3.720242     -3.385610      3.813774
  H      -6.765014     -6.893659     14.125690
  H      -6.376505     -5.186316     13.765855
  H      -8.013060     -5.803497     13.446345
  H      -7.225152     -4.694833     11.391714
  H      -5.693068     -7.595232      9.627077
  H      -5.284476     -7.520925      7.155650
  H      -7.130639     -3.461627      4.792800
  H      -5.471263     -3.296691      5.329357
  H      -8.418621     -1.328400      4.117204
  H      -8.183202      1.104892      3.597265
  H      -4.479870     -1.180452      5.830413
  H      -7.248899     -3.574059      9.411057
  N      -2.435875      4.282216      2.736033
  N      -1.923600      4.993275      2.011386
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.536806994931
  N      -3.197675      4.550002      5.332550
  Mo     -3.305455      2.980254      3.973357
  N      -4.103176      1.444505      5.201965
  C      -3.120618      0.816742      6.074269
  C      -2.154695      1.879998      6.542650
  N      -1.551866      2.580908      5.365113
  C      -0.983586      3.898640      5.785044
  C      -2.121412      4.815506      6.241457
  C      -0.493978      1.687706      4.760297
  C      -0.663783      1.572609      3.242912
  N      -2.069044      1.644458      3.015474
  H      -1.780589      5.866205      6.199943
  H      -2.404003      4.617610      7.293868
  H      -0.488036      4.324950      4.902960
  H      -0.231646      3.754652      6.580324
  H      -0.211934      0.631562      2.884237
  H      -0.145700      2.405179      2.728956
  H      -0.623612      0.691740      5.203139
  H       0.501617      2.060969      5.042338
  H      -3.593219      0.374905      6.969606
  H      -2.585872     -0.014915      5.569484
  H      -2.710095      2.618022      7.132174
  H      -1.350945      1.462189      7.173141
  C     -10.414676     -0.247841      6.654324
  C      -9.628112      0.981202      7.065321
  O     -10.104963      2.117854      7.018917
  N      -8.361796      0.693419      7.514373
  C      -7.407837      1.565040      8.054181
  C      -6.202259      1.001012      8.508970
  C      -5.217861      1.801022      9.078024
  C      -5.440318      3.165453      9.210268
  F      -4.440652      3.928569      9.729546
  C      -6.619367      3.765980      8.758536
  C      -6.833124      5.247975      8.868479
  O      -6.544847      5.866293      9.882571
  C      -7.374647      5.956009      7.619699
  C      -6.605701      5.502211      6.404888
  C      -7.245768      4.911682      5.302707
  C      -6.477335      4.273457      4.330688
  N      -5.144568      4.229962      4.398131
  C      -4.503091      4.854541      5.442970
  C      -5.209490      5.523198      6.453188
  C      -7.595019      2.950645      8.164546
  C      -2.356445     -4.679097      7.618059
  C      -2.507261     -4.040987      6.252265
  O      -3.168119     -3.020063      6.062555
  N      -1.860274     -4.716334      5.243650
  C      -1.863790     -4.440497      3.860329
  C      -0.776522     -4.907373      3.101026
  C      -0.745844     -4.720492      1.723869
  C      -1.798644     -4.054571      1.107849
  F      -1.754082     -3.933210     -0.247311
  C      -2.899850     -3.575669      1.826444
  C      -4.115778     -2.951920      1.199261
  O      -5.223235     -3.195273      1.662704
  C      -3.945572     -1.937266      0.067025
  C      -3.950781     -0.580552      0.733399
  C      -5.144432      0.159865      0.817079
  C      -5.176137      1.312233      1.598510
  N      -4.101759      1.746371      2.261801
  C      -2.917225      1.045312      2.165564
  C      -2.807160     -0.120617      1.390319
  C      -2.915570     -3.782587      3.216810
  C      -6.749523     -6.020111     13.427421
  C      -6.369800     -6.453415     12.024755
  O      -5.840802     -7.535059     11.777429
  N      -6.669445     -5.512470     11.060497
  C      -6.450993     -5.562394      9.674539
  C      -5.927015     -6.689733      9.012151
  C      -5.750535     -6.651949      7.632151
  C      -6.079099     -5.510192      6.912174
  F      -5.896716     -5.553488      5.567192
  C      -6.595993     -4.363876      7.536337
  C      -6.933568     -3.062638      6.870189
  O      -7.506783     -2.191636      7.526191
  C      -6.521891     -2.838466      5.429473
  C      -6.481470     -1.388981      5.040514
  C      -7.538615     -0.743445      4.388223
  C      -7.374518      0.610039      4.090564
  N      -6.279347      1.322890      4.358797
  C      -5.237985      0.706259      4.978582
  C      -5.337892     -0.662137      5.345552
  C      -6.776925     -4.428847      8.926633
  H      -9.830443     -0.886695      5.977638
  H     -10.666087     -0.847203      7.542286
  H     -11.338972      0.070468      6.162026
  H      -8.065810     -0.285451      7.435449
  H      -6.037010     -0.071960      8.400404
  H      -4.271564      1.376286      9.415080
  H      -7.277830      7.035392      7.802961
  H      -8.445690      5.726898      7.502597
  H      -8.333185      4.885988      5.237289
  H      -6.939222      3.744649      3.498389
  H      -4.675389      5.941732      7.307774
  H      -8.519993      3.382362      7.793441
  H      -1.306471     -4.914067      7.845548
  H      -2.750471     -3.992909      8.374104
  H      -2.928814     -5.618160      7.659096
  H      -1.258789     -5.483660      5.530775
  H       0.048588     -5.425536      3.594378
  H       0.079388     -5.095077      1.118268
  H      -3.016092     -2.102945     -0.488070
  H      -4.805626     -2.034924     -0.608085
  H      -6.044478     -0.175924      0.304361
  H      -6.086374      1.900874      1.709018
  H      -1.871547     -0.680691      1.366092
  H      -3.769608     -3.417208      3.780973
  H      -6.554462     -6.847166     14.116586
  H      -6.155844     -5.146699     13.736527
  H      -7.811808     -5.740967     13.483056
  H      -7.094546     -4.651417     11.395088
  H      -5.670557     -7.577681      9.583549
  H      -5.361013     -7.518766      7.097285
  H      -7.202474     -3.422713      4.785773
  H      -5.528746     -3.286930      5.288881
  H      -8.448474     -1.274572      4.105618
  H      -8.186627      1.158284      3.597547
  H      -4.504906     -1.180827      5.814136
  H      -7.179768     -3.536787      9.411807
  N      -2.417608      4.290610      2.745957
  N      -1.899590      5.001994      2.025882
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.536921449747
  N      -3.204255      4.567132      5.299182
  Mo     -3.309239      2.974610      3.964685
  N      -4.100949      1.454372      5.218038
  C      -3.113685      0.838080      6.093523
  C      -2.147491      1.910388      6.545956
  N      -1.549351      2.603277      5.359748
  C      -0.988108      3.930144      5.760822
  C      -2.129497      4.848793      6.205261
  C      -0.484541      1.712577      4.763186
  C      -0.659995      1.574174      3.248304
  N      -2.066724      1.628948      3.026359
  H      -1.793291      5.900325      6.150046
  H      -2.411427      4.663538      7.260453
  H      -0.497044      4.346794      4.871513
  H      -0.233649      3.801512      6.556613
  H      -0.200133      0.633459      2.900003
  H      -0.153544      2.405126      2.721259
  H      -0.600784      0.722906      5.219240
  H       0.508202      2.099907      5.036181
  H      -3.582393      0.406153      6.996367
  H      -2.578339      0.002012      5.595239
  H      -2.703588      2.652243      7.130053
  H      -1.340815      1.501367      7.178592
  C     -10.416459     -0.211632      6.669500
  C      -9.622097      1.017357      7.066050
  O     -10.092055      2.156566      7.012661
  N      -8.356265      0.729139      7.516937
  C      -7.404335      1.604339      8.053339
  C      -6.198399      1.047784      8.515373
  C      -5.216247      1.854516      9.080564
  C      -5.442624      3.218263      9.200559
  F      -4.446211      3.988138      9.715102
  C      -6.623292      3.810264      8.742894
  C      -6.841640      5.290303      8.839598
  O      -6.544072      5.920944      9.843492
  C      -7.381446      5.984206      7.584616
  C      -6.613907      5.512987      6.375720
  C      -7.254949      4.905693      5.282854
  C      -6.487346      4.257061      4.316504
  N      -5.153795      4.221686      4.378088
  C      -4.511997      4.861683      5.413722
  C      -5.218020      5.536392      6.420664
  C      -7.594805      2.988832      8.152820
  C      -2.341873     -4.648883      7.668886
  C      -2.509002     -4.040011      6.291777
  O      -3.202018     -3.044117      6.083293
  N      -1.835946     -4.709845      5.295390
  C      -1.832514     -4.448962      3.907991
  C      -0.722274     -4.889393      3.166291
  C      -0.675957     -4.706832      1.788879
  C      -1.733744     -4.066232      1.155039
  F      -1.666621     -3.936550     -0.198360
  C      -2.858209     -3.614696      1.855043
  C      -4.074150     -3.010214      1.208164
  O      -5.183713     -3.262465      1.662808
  C      -3.902381     -1.983012      0.085985
  C      -3.927773     -0.627383      0.757144
  C      -5.128946      0.101033      0.838870
  C      -5.170276      1.259391      1.612150
  N      -4.099316      1.708161      2.272130
  C      -2.909609      1.016344      2.181467
  C      -2.789586     -0.153849      1.413393
  C      -2.892479     -3.823536      3.245237
  C      -6.554120     -6.139532     13.383608
  C      -6.299548     -6.566469     11.950989
  O      -5.861136     -7.674685     11.649444
  N      -6.600213     -5.587615     11.025150
  C      -6.479471     -5.623702      9.626809
  C      -6.084611     -6.771582      8.912159
  C      -6.002556     -6.718475      7.523520
  C      -6.293694     -5.541036      6.845967
  F      -6.214289     -5.571919      5.490315
  C      -6.680780     -4.373594      7.522325
  C      -6.973419     -3.040268      6.899838
  O      -7.493871     -2.164943      7.591545
  C      -6.601898     -2.803933      5.450812
  C      -6.528639     -1.350315      5.075917
  C      -7.575653     -0.683273      4.429082
  C      -7.388559      0.666480      4.131565
  N      -6.279332      1.357982      4.393284
  C      -5.244823      0.723875      5.007787
  C      -5.367681     -0.644574      5.377332
  C      -6.774087     -4.454999      8.920512
  H      -9.830228     -0.872605      6.016452
  H     -10.688287     -0.787554      7.566151
  H     -11.330331      0.106811      6.156943
  H      -8.061449     -0.250703      7.444268
  H      -6.030416     -0.024151      8.416278
  H      -4.268338      1.435858      9.425056
  H      -7.283170      7.066020      7.754383
  H      -8.452975      5.754170      7.470646
  H      -8.342477      4.876037      5.220438
  H      -6.950320      3.716461      3.492093
  H      -4.682653      5.968279      7.267852
  H      -8.520876      3.415345      7.775979
  H      -1.288895     -4.871555      7.895001
  H      -2.737627     -3.952000      8.414689
  H      -2.907516     -5.589620      7.731036
  H      -1.215046     -5.455769      5.597127
  H       0.109621     -5.381837      3.674230
  H       0.168938     -5.059882      1.197729
  H      -2.963997     -2.133675     -0.456898
  H      -4.751587     -2.086433     -0.602812
  H      -6.025407     -0.245646      0.327373
  H      -6.085700      1.840835      1.719970
  H      -1.848698     -0.705544      1.391355
  H      -3.764514     -3.477909      3.793902
  H      -6.372690     -6.993448     14.043170
  H      -5.881030     -5.316515     13.667120
  H      -7.587835     -5.788565     13.516217
  H      -6.942799     -4.707268     11.402044
  H      -5.855593     -7.687438      9.450340
  H      -5.718201     -7.600850      6.949021
  H      -7.325076     -3.353681      4.823617
  H      -5.630116     -3.281921      5.272239
  H      -8.496051     -1.196750      4.148782
  H      -8.192087      1.229458      3.640996
  H      -4.541339     -1.180808      5.839612
  H      -7.079972     -3.547256      9.445856
  N      -2.430253      4.268816      2.713773
  N      -1.915697      4.970863      1.982394
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.537480153032
  N      -3.202101      4.571136      5.321062
  Mo     -3.302263      2.975753      3.988626
  N      -4.121846      1.463557      5.232762
  C      -3.150651      0.839669      6.119433
  C      -2.183638      1.904692      6.585887
  N      -1.564741      2.593340      5.408253
  C      -0.999264      3.915770      5.816892
  C      -2.139589      4.842548      6.244559
  C      -0.497609      1.695601      4.826607
  C      -0.654821      1.555225      3.309979
  N      -2.058724      1.616887      3.072087
  H      -1.793709      5.891232      6.196132
  H      -2.439620      4.658349      7.294712
  H      -0.492649      4.328329      4.934574
  H      -0.257087      3.781933      6.623032
  H      -0.196027      0.611002      2.969173
  H      -0.137100      2.382494      2.787216
  H      -0.625372      0.707044      5.283382
  H       0.493675      2.077906      5.111478
  H      -3.633998      0.408983      7.014585
  H      -2.613780      0.001930      5.626245
  H      -2.742202      2.650229      7.162865
  H      -1.388308      1.489823      7.228754
  C     -10.415991     -0.192922      6.610223
  C      -9.631024      1.036680      7.021309
  O     -10.103542      2.174245      6.961306
  N      -8.369868      0.751004      7.486929
  C      -7.425704      1.627371      8.036099
  C      -6.226602      1.070276      8.514022
  C      -5.252004      1.877340      9.090739
  C      -5.478611      3.242661      9.205465
  F      -4.487629      4.012618      9.732365
  C      -6.652512      3.835705      8.730937
  C      -6.871557      5.317105      8.821476
  O      -6.585709      5.949717      9.827284
  C      -7.397996      6.008602      7.558454
  C      -6.618619      5.534332      6.358396
  C      -7.249923      4.936039      5.255076
  C      -6.474571      4.286147      4.296040
  N      -5.142079      4.239762      4.375439
  C      -4.509655      4.872029      5.420707
  C      -5.223169      5.548270      6.421001
  C      -7.616565      3.013328      8.130554
  C      -2.529887     -4.772855      7.667848
  C      -2.658986     -4.140711      6.297296
  O      -3.338439     -3.135630      6.087746
  N      -1.968025     -4.800221      5.307385
  C      -1.927158     -4.514529      3.926086
  C      -0.802117     -4.951512      3.204996
  C      -0.719202     -4.744763      1.832992
  C      -1.754533     -4.082142      1.184855
  F      -1.651517     -3.929364     -0.163685
  C      -2.892191     -3.631919      1.864459
  C      -4.084569     -3.001128      1.198949
  O      -5.208262     -3.246827      1.619801
  C      -3.873765     -1.970019      0.088041
  C      -3.900561     -0.618638      0.766878
  C      -5.098225      0.117600      0.833711
  C      -5.143092      1.273675      1.609860
  N      -4.079234      1.712613      2.287132
  C      -2.893107      1.012412      2.212632
  C      -2.769355     -0.155879      1.442323
  C      -2.964145     -3.867138      3.248829
  C      -6.311051     -6.095025     13.362233
  C      -6.094083     -6.524265     11.924043
  O      -5.643332     -7.625174     11.614091
  N      -6.443567     -5.556545     11.003412
  C      -6.366142     -5.597650      9.601972
  C      -5.977022     -6.743122      8.880064
  C      -5.938010     -6.694875      7.489267
  C      -6.266040     -5.524358      6.816551
  F      -6.223345     -5.556938      5.459372
  C      -6.650426     -4.360481      7.499601
  C      -6.978885     -3.035253      6.878619
  O      -7.488213     -2.160578      7.580402
  C      -6.616901     -2.793836      5.428176
  C      -6.543902     -1.339273      5.057762
  C      -7.580758     -0.676350      4.391198
  C      -7.388913      0.671926      4.089235
  N      -6.284783      1.364735      4.367271
  C      -5.262272      0.734656      5.004917
  C      -5.389855     -0.630837      5.377678
  C      -6.699431     -4.436359      8.900231
  H      -9.813802     -0.859634      5.978610
  H     -10.714379     -0.761064      7.503683
  H     -11.314534      0.123522      6.070379
  H      -8.073165     -0.228773      7.418146
  H      -6.058214     -0.003364      8.418444
  H      -4.310132      1.457660      9.448111
  H      -7.300313      7.090941      7.726642
  H      -8.468759      5.779957      7.433937
  H      -8.336821      4.915682      5.177809
  H      -6.930482      3.754544      3.462288
  H      -4.695320      5.974205      7.275939
  H      -8.537070      3.439917      7.739678
  H      -1.487173     -5.027362      7.907467
  H      -2.920043     -4.076524      8.416621
  H      -3.122424     -5.699419      7.707956
  H      -1.362384     -5.557944      5.611351
  H       0.011896     -5.461293      3.724719
  H       0.137046     -5.095751      1.256841
  H      -2.924230     -2.127784     -0.433113
  H      -4.706711     -2.059452     -0.621790
  H      -5.989578     -0.220928      0.307606
  H      -6.055949      1.860967      1.705855
  H      -1.832069     -0.713637      1.432143
  H      -3.847931     -3.525027      3.780624
  H      -6.094872     -6.942868     14.019426
  H      -5.642792     -5.259961     13.621100
  H      -7.346037     -5.760240     13.526052
  H      -6.790554     -4.680819     11.386776
  H      -5.717547     -7.652980      9.414733
  H      -5.657735     -7.575237      6.909739
  H      -7.344585     -3.340604      4.803760
  H      -5.646175     -3.272792      5.242470
  H      -8.495527     -1.192185      4.096924
  H      -8.182535      1.231364      3.578779
  H      -4.571129     -1.163969      5.856744
  H      -7.002721     -3.530869      9.430988
  N      -2.392211      4.258649      2.748813
  N      -1.861040      4.954209      2.023049
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.537616311378
  N      -3.197199      4.578701      5.332857
  Mo     -3.293729      2.977121      4.006118
  N      -4.147419      1.478747      5.243108
  C      -3.195260      0.846950      6.143693
  C      -2.226903      1.903632      6.625183
  N      -1.582755      2.583926      5.456722
  C      -1.012385      3.901588      5.872229
  C      -2.150995      4.838717      6.277937
  C      -0.513198      1.675776      4.895448
  C      -0.648143      1.530305      3.377201
  N      -2.048353      1.599727      3.119733
  H      -1.793699      5.883926      6.237009
  H      -2.473559      4.657016      7.321732
  H      -0.487485      4.307680      4.997652
  H      -0.285243      3.762885      6.691016
  H      -0.190877      0.581153      3.047444
  H      -0.116882      2.351929      2.858287
  H      -0.654848      0.688925      5.354985
  H       0.476063      2.052463      5.193764
  H      -3.695899      0.419226      7.030552
  H      -2.656265      0.006572      5.657615
  H      -2.787859      2.655313      7.192326
  H      -1.445835      1.482059      7.281098
  C     -10.406639     -0.205713      6.591314
  C      -9.627340      1.031786      6.988432
  O     -10.104754      2.166079      6.907050
  N      -8.370711      0.755468      7.471265
  C      -7.434832      1.638851      8.022905
  C      -6.241961      1.085415      8.522515
  C      -5.276118      1.897126      9.107026
  C      -5.504253      3.263597      9.209744
  F      -4.520509      4.036674      9.743147
  C      -6.670663      3.854129      8.712696
  C      -6.889325      5.337345      8.792080
  O      -6.629801      5.972568      9.803712
  C      -7.413289      6.022637      7.522768
  C      -6.621110      5.556206      6.327855
  C      -7.241254      4.968324      5.213078
  C      -6.457383      4.319445      4.260769
  N      -5.126692      4.261816      4.359202
  C      -4.504641      4.887824      5.413702
  C      -5.226543      5.565431      6.406539
  C      -7.626881      3.026452      8.103805
  C      -2.745312     -4.830066      7.699947
  C      -2.823521     -4.191829      6.328861
  O      -3.479394     -3.174390      6.104612
  N      -2.119548     -4.860924      5.354915
  C      -2.033183     -4.566730      3.977824
  C      -0.894262     -5.016148      3.287023
  C      -0.767343     -4.800092      1.919874
  C      -1.772636     -4.116484      1.246438
  F      -1.628497     -3.960283     -0.097873
  C      -2.923473     -3.654067      1.895400
  C      -4.087690     -3.000628      1.202122
  O      -5.226344     -3.232669      1.588972
  C      -3.833613     -1.970329      0.100605
  C      -3.863129     -0.620159      0.779572
  C      -5.057517      0.123272      0.827278
  C      -5.108071      1.279429      1.602484
  N      -4.053411      1.710704      2.298178
  C      -2.871144      1.002121      2.244786
  C      -2.740556     -0.165008      1.474062
  C      -3.039381     -3.898921      3.275138
  C      -6.007631     -6.078265     13.297778
  C      -5.859914     -6.504203     11.850280
  O      -5.418645     -7.601975     11.516980
  N      -6.260065     -5.537670     10.949649
  C      -6.250760     -5.576603      9.546316
  C      -5.900472     -6.721762      8.804120
  C      -5.926450     -6.670202      7.413415
  C      -6.280250     -5.496273      6.760613
  F      -6.296596     -5.520921      5.403390
  C      -6.630732     -4.334478      7.463844
  C      -6.980690     -3.008528      6.857423
  O      -7.490370     -2.141540      7.569184
  C      -6.653026     -2.766967      5.399133
  C      -6.572701     -1.313169      5.030494
  C      -7.596210     -0.651200      4.343628
  C      -7.395658      0.695725      4.040054
  N      -6.294898      1.385965      4.336277
  C      -5.287005      0.756077      4.996884
  C      -5.424094     -0.606110      5.370872
  C      -6.614411     -4.412720      8.864284
  H      -9.789992     -0.896258      6.000661
  H     -10.738382     -0.741919      7.494103
  H     -11.285467      0.098196      6.014142
  H      -8.070146     -0.223784      7.417225
  H      -6.072574      0.009920      8.437235
  H      -4.340288      1.479756      9.478489
  H      -7.326819      7.104914      7.691533
  H      -8.480623      5.785706      7.389387
  H      -8.327089      4.953645      5.122132
  H      -6.905686      3.795206      3.418855
  H      -4.707377      5.983843      7.270238
  H      -8.540815      3.449354      7.698482
  H      -1.720373     -5.133075      7.958208
  H      -3.118228     -4.118016      8.442863
  H      -3.382175     -5.727293      7.728025
  H      -1.536776     -5.631181      5.671168
  H      -0.104628     -5.543539      3.826617
  H       0.099291     -5.161868      1.366359
  H      -2.871663     -2.136373     -0.395006
  H      -4.647057     -2.049017     -0.631684
  H      -5.942514     -0.209954      0.287229
  H      -6.018666      1.872053      1.683884
  H      -1.806548     -0.728147      1.478986
  H      -3.935660     -3.551441      3.781457
  H      -5.759449     -6.927297     13.941712
  H      -5.327658     -5.243501     13.525543
  H      -7.033258     -5.744326     13.512700
  H      -6.591590     -4.664050     11.350613
  H      -5.618168     -7.633476      9.323599
  H      -5.675625     -7.549477      6.819073
  H      -7.400255     -3.304409      4.790076
  H      -5.690311     -3.254798      5.192679
  H      -8.507308     -1.166379      4.036115
  H      -8.179765      1.256492      3.516662
  H      -4.616007     -1.139002      5.867685
  H      -6.891064     -3.508133      9.410954
  N      -2.347695      4.241586      2.774964
  N      -1.795621      4.926566      2.054532
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.537849541413
  N      -3.200771      4.583419      5.314397
  Mo     -3.298450      2.977303      3.992015
  N      -4.147543      1.481473      5.237338
  C      -3.190659      0.853155      6.135461
  C      -2.222333      1.912746      6.611843
  N      -1.582231      2.591892      5.439840
  C      -1.014558      3.911655      5.851610
  C      -2.154422      4.846445      6.258354
  C      -0.510178      1.687239      4.877330
  C      -0.652029      1.533403      3.360265
  N      -2.053702      1.596126      3.108165
  H      -1.799550      5.892473      6.216137
  H      -2.475186      4.664614      7.302928
  H      -0.493232      4.317683      4.974740
  H      -0.284933      3.776227      6.668930
  H      -0.192236      0.584728      3.032929
  H      -0.126881      2.354721      2.835121
  H      -0.641683      0.701963      5.342851
  H       0.478222      2.071669      5.168373
  H      -3.687506      0.424232      7.024508
  H      -2.650480      0.014366      5.647592
  H      -2.782995      2.664791      7.179287
  H      -1.438871      1.493233      7.266412
  C     -10.370264     -0.253375      6.664677
  C      -9.603624      0.997598      7.044951
  O     -10.090003      2.126607      6.940563
  N      -8.345873      0.739341      7.534499
  C      -7.414003      1.637633      8.067196
  C      -6.216541      1.097421      8.571006
  C      -5.250693      1.921663      9.138479
  C      -5.484087      3.287751      9.221320
  F      -4.501559      4.072628      9.736718
  C      -6.655217      3.865402      8.719993
  C      -6.880286      5.347839      8.783978
  O      -6.623426      5.993858      9.789903
  C      -7.415990      6.019190      7.512277
  C      -6.624447      5.554106      6.316290
  C      -7.245134      4.967744      5.201030
  C      -6.461925      4.321335      4.246377
  N      -5.131370      4.262944      4.344305
  C      -4.508883      4.889550      5.398081
  C      -5.230084      5.565901      6.392280
  C      -7.611404      3.025077      8.127154
  C      -2.643784     -4.800553      7.700266
  C      -2.775875     -4.193433      6.319487
  O      -3.489618     -3.217481      6.087609
  N      -2.048509     -4.840557      5.346870
  C      -1.974179     -4.548263      3.968469
  C      -0.818940     -4.955900      3.278864
  C      -0.697287     -4.732325      1.912333
  C      -1.722652     -4.078798      1.239345
  F      -1.579600     -3.910235     -0.103625
  C      -2.889547     -3.656844      1.887548
  C      -4.066377     -3.022124      1.198332
  O      -5.201183     -3.279824      1.582316
  C      -3.830208     -1.985326      0.098311
  C      -3.866400     -0.635305      0.777473
  C      -5.064248      0.101918      0.829286
  C      -5.115917      1.261251      1.599700
  N      -4.060645      1.698787      2.290707
  C      -2.876307      0.994710      2.236005
  C      -2.742801     -0.172348      1.465416
  C      -3.002229     -3.915593      3.265119
  C      -6.041008     -6.104890     13.291606
  C      -5.939968     -6.535770     11.841768
  O      -5.553237     -7.651324     11.500077
  N      -6.315768     -5.552456     10.949160
  C      -6.334514     -5.590539      9.546022
  C      -6.053234     -6.750192      8.796910
  C      -6.100002     -6.695515      7.406849
  C      -6.407463     -5.504778      6.761447
  F      -6.446332     -5.523627      5.404963
  C      -6.692903     -4.330053      7.471881
  C      -7.004394     -2.993598      6.869736
  O      -7.477351     -2.110957      7.586693
  C      -6.675640     -2.761729      5.409484
  C      -6.575572     -1.311176      5.031526
  C      -7.592381     -0.652016      4.331892
  C      -7.388340      0.692383      4.021091
  N      -6.289030      1.381831      4.321996
  C      -5.285093      0.755161      4.992156
  C      -5.426116     -0.605053      5.374535
  C      -6.655425     -4.409920      8.871509
  H      -9.739517     -0.957053      6.104235
  H     -10.718324     -0.767004      7.574594
  H     -11.238880      0.032081      6.063086
  H      -8.035713     -0.237658      7.495874
  H      -6.044509      0.021772      8.501220
  H      -4.311008      1.514500      9.511837
  H      -7.339367      7.102677      7.674693
  H      -8.481322      5.771847      7.383865
  H      -8.330907      4.952879      5.110806
  H      -6.911144      3.799805      3.403478
  H      -4.710252      5.984736      7.255226
  H      -8.528404      3.437682      7.720759
  H      -1.603032     -5.057934      7.943472
  H      -3.029816     -4.089072      8.437539
  H      -3.243972     -5.720263      7.758340
  H      -1.428547     -5.579247      5.667126
  H      -0.012435     -5.456628      3.818926
  H       0.182045     -5.062987      1.359605
  H      -2.868999     -2.139465     -0.402528
  H      -4.646013     -2.071295     -0.630559
  H      -5.949980     -0.237035      0.294385
  H      -6.028280      1.851027      1.682383
  H      -1.805625     -0.730471      1.466491
  H      -3.911894     -3.603237      3.770179
  H      -5.820339     -6.965009     13.930488
  H      -5.319066     -5.302629     13.506602
  H      -7.045491     -5.724131     13.525874
  H      -6.601069     -4.665483     11.356216
  H      -5.804951     -7.674852      9.310620
  H      -5.900650     -7.584518      6.807665
  H      -7.437691     -3.285157      4.807303
  H      -5.723998     -3.270124      5.199514
  H      -8.503071     -1.167685      4.023708
  H      -8.168134      1.251832      3.489039
  H      -4.622270     -1.135729      5.882125
  H      -6.883289     -3.495172      9.423803
  N      -2.356776      4.236108      2.751911
  N      -1.806264      4.917890      2.027109
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.538007238299
  N      -3.198062      4.580459      5.301342
  Mo     -3.294431      2.953286      4.002649
  N      -4.161694      1.481759      5.263035
  C      -3.212606      0.854591      6.169612
  C      -2.239307      1.912792      6.639449
  N      -1.589935      2.579349      5.466131
  C      -1.020605      3.901458      5.868354
  C      -2.160495      4.844713      6.255374
  C      -0.515347      1.668197      4.919952
  C      -0.651825      1.493520      3.404834
  N      -2.052738      1.551239      3.149374
  H      -1.799282      5.888267      6.209078
  H      -2.493719      4.673065      7.297536
  H      -0.490748      4.296100      4.991633
  H      -0.297784      3.772437      6.692381
  H      -0.190663      0.541104      3.091112
  H      -0.125726      2.308243      2.870493
  H      -0.647937      0.690665      5.398541
  H       0.471851      2.057363      5.209724
  H      -3.714946      0.439376      7.060962
  H      -2.677530      0.007600      5.691682
  H      -2.798135      2.672829      7.196556
  H      -1.461026      1.496382      7.301548
  C     -10.423559     -0.151833      6.641871
  C      -9.635518      1.086774      7.016840
  O     -10.103658      2.222946      6.915413
  N      -8.381440      0.813206      7.508736
  C      -7.445991      1.705537      8.047794
  C      -6.255915      1.161787      8.559657
  C      -5.290779      1.984809      9.129142
  C      -5.518803      3.354100      9.201662
  F      -4.536331      4.138722      9.726024
  C      -6.684495      3.933877      8.690512
  C      -6.910785      5.417125      8.739672
  O      -6.633723      6.076735      9.730032
  C      -7.420074      6.075927      7.452235
  C      -6.624202      5.576840      6.273221
  C      -7.241441      4.979432      5.161640
  C      -6.455685      4.314706      4.221713
  N      -5.124785      4.253647      4.325853
  C      -4.505933      4.888257      5.376434
  C      -5.229926      5.576155      6.360832
  C      -7.637526      3.094509      8.098568
  C      -2.689163     -4.811884      7.742357
  C      -2.820222     -4.217522      6.356043
  O      -3.555991     -3.261798      6.107236
  N      -2.063741     -4.851914      5.398815
  C      -1.974348     -4.562189      4.021135
  C      -0.800200     -4.949406      3.351734
  C      -0.660668     -4.727410      1.987128
  C      -1.686776     -4.094366      1.296160
  F      -1.521746     -3.924186     -0.043768
  C      -2.871533     -3.690607      1.924249
  C      -4.046219     -3.072557      1.215879
  O      -5.182670     -3.329345      1.592527
  C      -3.804244     -2.031939      0.121010
  C      -3.848143     -0.683091      0.805394
  C      -5.045663      0.055947      0.846216
  C      -5.101745      1.217827      1.612792
  N      -4.051683      1.655857      2.311648
  C      -2.868910      0.948259      2.270890
  C      -2.730965     -0.221526      1.504668
  C      -3.002416     -3.949604      3.299914
  C      -5.778767     -6.217164     13.200258
  C      -5.765495     -6.627105     11.739858
  O      -5.409670     -7.741021     11.360391
  N      -6.179088     -5.626142     10.883285
  C      -6.275605     -5.642695      9.481964
  C      -6.059114     -6.796216      8.702855
  C      -6.180125     -6.719951      7.317428
  C      -6.497255     -5.513720      6.705086
  F      -6.613331     -5.514230      5.352274
  C      -6.719934     -4.343735      7.446454
  C      -7.038196     -2.990856      6.883870
  O      -7.453194     -2.114730      7.643612
  C      -6.760400     -2.725911      5.418915
  C      -6.642688     -1.268704      5.071206
  C      -7.653701     -0.585252      4.386524
  C      -7.425683      0.755744      4.077140
  N      -6.308398      1.419940      4.366141
  C      -5.311438      0.771468      5.025808
  C      -5.476805     -0.586488      5.408365
  C      -6.609629     -4.446036      8.841549
  H      -9.801940     -0.880972      6.107019
  H     -10.800412     -0.637757      7.553466
  H     -11.274942      0.143738      6.019319
  H      -8.085192     -0.169401      7.475885
  H      -6.088375      0.084848      8.496236
  H      -4.355616      1.574529      9.515037
  H      -7.327537      7.163481      7.595023
  H      -8.489134      5.842066      7.319240
  H      -8.326935      4.973022      5.062492
  H      -6.902475      3.786162      3.380914
  H      -4.712495      6.003737      7.221438
  H      -8.551447      3.510055      7.677121
  H      -1.648974     -5.067619      7.989125
  H      -3.077512     -4.093905      8.471053
  H      -3.290692     -5.732539      7.809301
  H      -1.431030     -5.574589      5.732431
  H       0.006989     -5.432847      3.906069
  H       0.234007     -5.042398      1.449597
  H      -2.839173     -2.184046     -0.372058
  H      -4.614241     -2.116658     -0.615903
  H      -5.926986     -0.281480      0.302467
  H      -6.013151      1.811098      1.683195
  H      -1.794745     -0.780909      1.514997
  H      -3.925497     -3.651785      3.789242
  H      -5.537900     -7.090874     13.813962
  H      -5.031511     -5.431124     13.386576
  H      -6.762632     -5.822421     13.495684
  H      -6.429689     -4.741672     11.318345
  H      -5.802177     -7.733208      9.190036
  H      -6.032522     -7.604034      6.696286
  H      -7.557239     -3.215865      4.833992
  H      -5.831134     -3.250583      5.158812
  H      -8.575802     -1.081735      4.082400
  H      -8.194979      1.329876      3.545559
  H      -4.677992     -1.136743      5.902245
  H      -6.788906     -3.535819      9.418682
  N      -2.333520      4.187896      2.753680
  N      -1.773725      4.854979      2.022464
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.538308176452
  N      -3.204524      4.592716      5.296867
  Mo     -3.305106      2.958842      4.005002
  N      -4.167771      1.489499      5.271104
  C      -3.216595      0.864586      6.176843
  C      -2.244736      1.924844      6.645197
  N      -1.597011      2.590459      5.470198
  C      -1.029902      3.914322      5.870098
  C      -2.170511      4.856038      6.254778
  C      -0.519688      1.681141      4.926006
  C      -0.658243      1.501817      3.412110
  N      -2.060354      1.553632      3.159877
  H      -1.809918      5.900032      6.210938
  H      -2.506941      4.682988      7.295661
  H      -0.501050      4.308266      4.992341
  H      -0.306809      3.787850      6.694316
  H      -0.193929      0.550215      3.099620
  H      -0.136238      2.317641      2.874732
  H      -0.646386      0.704158      5.408812
  H       0.466336      2.075277      5.212201
  H      -3.717334      0.447855      7.068371
  H      -2.678205      0.019759      5.698010
  H      -2.804230      2.684722      7.202442
  H      -1.465493      1.509552      7.307198
  C     -10.382520     -0.185413      6.643147
  C      -9.594685      1.057927      7.004323
  O     -10.071813      2.190833      6.904272
  N      -8.336518      0.791087      7.487716
  C      -7.406912      1.686941      8.027811
  C      -6.210442      1.150404      8.539374
  C      -5.255827      1.978111      9.119609
  C      -5.497051      3.343928      9.204141
  F      -4.523569      4.132699      9.732723
  C      -6.666318      3.917177      8.693571
  C      -6.901654      5.398409      8.754045
  O      -6.635147      6.052069      9.752098
  C      -7.422776      6.060298      7.472312
  C      -6.629516      5.574782      6.285511
  C      -7.249116      4.982104      5.173151
  C      -6.465571      4.322647      4.227870
  N      -5.134722      4.262731      4.327339
  C      -4.513801      4.895657      5.377107
  C      -5.235183      5.578145      6.366775
  C      -7.611605      3.073325      8.089891
  C      -2.715375     -4.832655      7.715469
  C      -2.843925     -4.233364      6.331301
  O      -3.580033     -3.277311      6.086883
  N      -2.086118     -4.864539      5.372151
  C      -1.990357     -4.569638      3.996335
  C      -0.813323     -4.955558      3.331491
  C      -0.665594     -4.726530      1.968763
  C      -1.687172     -4.089691      1.274525
  F      -1.515818     -3.917672     -0.064581
  C      -2.875386     -3.689044      1.897634
  C      -4.046044     -3.066159      1.188047
  O      -5.184822     -3.323661      1.558090
  C      -3.798804     -2.014399      0.106421
  C      -3.845613     -0.672455      0.800899
  C      -5.045145      0.063205      0.844145
  C      -5.105829      1.220626      1.616634
  N      -4.057767      1.657460      2.318931
  C      -2.874148      0.951799      2.278047
  C      -2.730680     -0.212817      1.505413
  C      -3.013869     -3.953724      3.271641
  C      -5.826501     -6.190655     13.228783
  C      -5.790269     -6.601641     11.769918
  O      -5.417527     -7.711788     11.396311
  N      -6.207198     -5.607659     10.907998
  C      -6.288342     -5.627933      9.506348
  C      -6.058674     -6.782146      8.732440
  C      -6.162395     -6.709262      7.346117
  C      -6.476320     -5.505455      6.728448
  F      -6.573552     -5.507172      5.375201
  C      -6.712603     -4.335312      7.464970
  C      -7.025906     -2.984193      6.895204
  O      -7.475173     -2.113349      7.641585
  C      -6.746816     -2.728957      5.428736
  C      -6.630844     -1.274783      5.069009
  C      -7.632974     -0.605977      4.358259
  C      -7.411621      0.735621      4.046158
  N      -6.305257      1.411015      4.351145
  C      -5.314445      0.774604      5.031036
  C      -5.476368     -0.580917      5.421309
  C      -6.619638     -4.434036      8.860489
  H      -9.757590     -0.929139      6.132962
  H     -10.777450     -0.648797      7.560812
  H     -11.222814      0.100543      6.002656
  H      -8.033892     -0.188698      7.451710
  H      -6.030643      0.075673      8.468094
  H      -4.318896      1.574482      9.502502
  H      -7.338229      7.145794      7.622268
  H      -8.489567      5.819955      7.342104
  H      -8.334753      4.972324      5.079000
  H      -6.914506      3.795409      3.388052
  H      -4.715558      6.002267      7.227362
  H      -8.526832      3.482801      7.672973
  H      -1.681871     -5.120214      7.954197
  H      -3.076482     -4.105154      8.449255
  H      -3.344757     -5.733280      7.785231
  H      -1.452015     -5.585605      5.705281
  H      -0.009918     -5.443236      3.887957
  H       0.231091     -5.040978      1.434537
  H      -2.831300     -2.160000     -0.385210
  H      -4.605711     -2.092483     -0.633184
  H      -5.924449     -0.273919      0.297332
  H      -6.018536      1.811275      1.688529
  H      -1.792352     -0.768605      1.513686
  H      -3.940946     -3.660561      3.755893
  H      -5.589088     -7.062179     13.846136
  H      -5.086363     -5.400035     13.424406
  H      -6.815873     -5.801561     13.510235
  H      -6.472456     -4.725426     11.338480
  H      -5.804292     -7.717079      9.224076
  H      -6.003414     -7.593780      6.728604
  H      -7.543184     -3.223641      4.846944
  H      -5.816017     -3.254125      5.173136
  H      -8.546988     -1.111581      4.044289
  H      -8.178944      1.301296      3.503743
  H      -4.681982     -1.121292      5.932500
  H      -6.809415     -3.523722      9.433985
  N      -2.346982      4.187357      2.747908
  N      -1.785450      4.850267      2.013988
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.538396575027
  N      -3.197749      4.595032      5.293839
  Mo     -3.295264      2.958264      4.003209
  N      -4.170851      1.493630      5.265889
  C      -3.224152      0.863402      6.172705
  C      -2.251347      1.919455      6.648121
  N      -1.596240      2.586376      5.477877
  C      -1.030207      3.908820      5.884753
  C      -2.172230      4.851360      6.263083
  C      -0.516569      1.676820      4.937603
  C      -0.651316      1.493926      3.423516
  N      -2.052785      1.543890      3.168627
  H      -1.808782      5.894686      6.227277
  H      -2.518728      4.674618      7.300106
  H      -0.494536      4.304073      5.011626
  H      -0.313090      3.779444      6.713864
  H      -0.186289      0.541812      3.114297
  H      -0.128499      2.308436      2.885491
  H      -0.642634      0.700595      5.422888
  H       0.468254      2.073218      5.224593
  H      -3.728812      0.444318      7.061555
  H      -2.686380      0.019185      5.691980
  H      -2.811398      2.679459      7.204895
  H      -1.476279      1.500352      7.312661
  C     -10.374653     -0.210924      6.654864
  C      -9.595211      1.038781      7.012189
  O     -10.069044      2.169505      6.877314
  N      -8.346473      0.780639      7.524954
  C      -7.423178      1.683331      8.066509
  C      -6.238286      1.148004      8.602976
  C      -5.284881      1.978495      9.181173
  C      -5.518126      3.346500      9.241047
  F      -4.545783      4.136836      9.770120
  C      -6.676075      3.919209      8.705310
  C      -6.901603      5.403144      8.740177
  O      -6.662817      6.065411      9.739303
  C      -7.428417      6.050848      7.452920
  C      -6.628765      5.570590      6.268348
  C      -7.242707      4.980554      5.151279
  C      -6.454081      4.326359      4.206759
  N      -5.123692      4.267409      4.312309
  C      -4.507712      4.898735      5.366303
  C      -5.234769      5.577579      6.354751
  C      -7.619491      3.072046      8.103660
  C      -2.809334     -4.854322      7.719497
  C      -2.910875     -4.253056      6.333800
  O      -3.638170     -3.293170      6.078423
  N      -2.143662     -4.888358      5.384621
  C      -2.025743     -4.587190      4.011746
  C      -0.838972     -4.969863      3.362092
  C      -0.670121     -4.729486      2.003621
  C      -1.680710     -4.086695      1.298544
  F      -1.486989     -3.901516     -0.035774
  C      -2.878626     -3.691262      1.905971
  C      -4.039331     -3.061326      1.186337
  O      -5.183232     -3.328743      1.533452
  C      -3.779591     -2.015646      0.100628
  C      -3.825380     -0.671102      0.790813
  C      -5.023656      0.066782      0.827785
  C      -5.086897      1.223070      1.601726
  N      -4.042909      1.655321      2.312690
  C      -2.860573      0.947937      2.277838
  C      -2.713117     -0.213237      1.500927
  C      -3.037892     -3.966089      3.275846
  C      -5.720078     -6.168333     13.200063
  C      -5.712741     -6.580111     11.740862
  O      -5.343556     -7.689147     11.360110
  N      -6.148311     -5.587407     10.886838
  C      -6.254184     -5.608718      9.486656
  C      -6.046281     -6.765751      8.711074
  C      -6.173025     -6.694795      7.326362
  C      -6.488836     -5.489694      6.711941
  F      -6.609193     -5.491475      5.360584
  C      -6.704434     -4.317013      7.450580
  C      -7.017310     -2.965328      6.882571
  O      -7.450093     -2.089421      7.632622
  C      -6.764794     -2.715725      5.410343
  C      -6.640444     -1.262719      5.050783
  C      -7.640320     -0.589640      4.340382
  C      -7.416044      0.752960      4.034159
  N      -6.308065      1.424138      4.342795
  C      -5.318544      0.782677      5.020343
  C      -5.485180     -0.573016      5.407567
  C      -6.588690     -4.413504      8.844565
  H      -9.732984     -0.979964      6.205657
  H     -10.821269     -0.634351      7.567694
  H     -11.178829      0.058080      5.962099
  H      -8.042901     -0.199174      7.509732
  H      -6.066030      0.071502      8.550068
  H      -4.354318      1.574745      9.581963
  H      -7.357173      7.138091      7.597309
  H      -8.492584      5.797846      7.321993
  H      -8.327928      4.968656      5.052699
  H      -6.898853      3.800346      3.363655
  H      -4.719797      5.998739      7.219590
  H      -8.525143      3.480826      7.665666
  H      -1.788228     -5.178150      7.964904
  H      -3.149880     -4.113409      8.450164
  H      -3.471177     -5.731200      7.787536
  H      -1.514409     -5.609637      5.725836
  H      -0.044297     -5.461843      3.927157
  H       0.234827     -5.039319      1.480920
  H      -2.810131     -2.166971     -0.385105
  H      -4.582745     -2.093162     -0.643414
  H      -5.901035     -0.269083      0.277055
  H      -5.998711      1.815895      1.668519
  H      -1.775226     -0.769844      1.512736
  H      -3.972166     -3.676162      3.748805
  H      -5.475378     -7.040745     13.813395
  H      -4.972239     -5.381531     13.381430
  H      -6.701773     -5.773773     13.499652
  H      -6.406222     -4.704966     11.321593
  H      -5.790906     -7.701958      9.200090
  H      -6.031229     -7.581731      6.708032
  H      -7.579842     -3.199627      4.845424
  H      -5.846403     -3.252587      5.134977
  H      -8.556799     -1.091658      4.027650
  H      -8.183675      1.324222      3.497914
  H      -4.693885     -1.115924      5.921968
  H      -6.762331     -3.501246      9.420026
  N      -2.323047      4.177973      2.749411
  N      -1.753783      4.835145      2.016340
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.538669105134
  N      -3.200978      4.596223      5.291227
  Mo     -3.302121      2.948425      4.012251
  N      -4.181802      1.492151      5.281863
  C      -3.235703      0.863185      6.190044
  C      -2.261491      1.919143      6.662794
  N      -1.604277      2.581920      5.491383
  C      -1.038732      3.905455      5.895586
  C      -2.181238      4.849221      6.267818
  C      -0.522504      1.672145      4.955332
  C      -0.660088      1.478877      3.442674
  N      -2.062648      1.522624      3.191443
  H      -1.815774      5.891960      6.235547
  H      -2.534721      4.672089      7.302457
  H      -0.501036      4.297977      5.022467
  H      -0.323500      3.778251      6.726628
  H      -0.192972      0.526330      3.137889
  H      -0.141025      2.291841      2.898633
  H      -0.642822      0.699208      5.448310
  H       0.461450      2.074545      5.236909
  H      -3.740466      0.446634      7.079982
  H      -2.698013      0.018190      5.710730
  H      -2.820955      2.681521      7.216906
  H      -1.487661      1.500974      7.329321
  C     -10.353840     -0.206265      6.643971
  C      -9.570640      1.044036      6.991351
  O     -10.043001      2.174591      6.849049
  N      -8.324475      0.787750      7.510803
  C      -7.407574      1.693024      8.057838
  C      -6.223045      1.163038      8.601219
  C      -5.277139      1.997789      9.185624
  C      -5.517661      3.364436      9.245511
  F      -4.552641      4.159010      9.780963
  C      -6.675771      3.931579      8.703945
  C      -6.910320      5.413855      8.739718
  O      -6.663834      6.079443      9.734917
  C      -7.430890      6.059111      7.449429
  C      -6.631573      5.572363      6.267385
  C      -7.246210      4.982859      5.150504
  C      -6.458633      4.325629      4.207403
  N      -5.128011      4.266105      4.311727
  C      -4.511566      4.897324      5.364954
  C      -5.237805      5.575445      6.354515
  C      -7.610923      3.080341      8.094987
  C      -2.799773     -4.860193      7.696813
  C      -2.908484     -4.263927      6.309667
  O      -3.648869     -3.314594      6.052142
  N      -2.132829     -4.891893      5.362122
  C      -2.013820     -4.588784      3.989953
  C      -0.821066     -4.959046      3.343944
  C      -0.649361     -4.713954      1.986742
  C      -1.662902     -4.078507      1.279250
  F      -1.464708     -3.887639     -0.053676
  C      -2.866942     -3.696103      1.882794
  C      -4.030437     -3.073250      1.162001
  O      -5.173284     -3.344727      1.509733
  C      -3.774512     -2.015584      0.087425
  C      -3.823826     -0.677751      0.790534
  C      -5.023337      0.057996      0.829608
  C      -5.090063      1.209969      1.609508
  N      -4.048558      1.638768      2.326234
  C      -2.866537      0.931787      2.292686
  C      -2.714579     -0.223905      1.508369
  C      -3.029192     -3.976226      3.251268
  C      -5.699319     -6.167425     13.204637
  C      -5.699832     -6.578015     11.745071
  O      -5.325825     -7.684220     11.360747
  N      -6.147656     -5.587645     10.894887
  C      -6.261323     -5.608695      9.495175
  C      -6.063493     -6.766953      8.719157
  C      -6.197482     -6.696285      7.335036
  C      -6.511321     -5.490180      6.721761
  F      -6.641076     -5.492422      5.371418
  C      -6.717227     -4.316192      7.461209
  C      -7.029128     -2.963509      6.894967
  O      -7.445239     -2.084025      7.650151
  C      -6.790161     -2.713882      5.420622
  C      -6.656062     -1.261629      5.059958
  C      -7.647437     -0.588979      4.337373
  C      -7.418777      0.752628      4.030255
  N      -6.312443      1.422461      4.346863
  C      -5.329372      0.781267      5.033708
  C      -5.502249     -0.573019      5.424801
  C      -6.594054     -4.412304      8.854477
  H      -9.709396     -1.001400      6.247840
  H     -10.844658     -0.588277      7.552464
  H     -11.126119      0.050822      5.911389
  H      -8.020015     -0.192050      7.500002
  H      -6.044806      0.087740      8.548637
  H      -4.347005      1.598603      9.591430
  H      -7.356263      7.146635      7.590243
  H      -8.495669      5.809594      7.317694
  H      -8.331378      4.973559      5.051292
  H      -6.904487      3.799423      3.365096
  H      -4.722081      5.996540      7.218907
  H      -8.515831      3.484695      7.651723
  H      -1.785465     -5.212758      7.929156
  H      -3.108093     -4.106334      8.428772
  H      -3.486686     -5.716124      7.779718
  H      -1.492499     -5.601993      5.706092
  H      -0.023775     -5.444691      3.910853
  H       0.260414     -5.013945      1.466689
  H      -2.804967     -2.159215     -0.400743
  H      -4.578297     -2.087864     -0.656534
  H      -5.898458     -0.275435      0.273990
  H      -6.002257      1.802385      1.675851
  H      -1.775643     -0.778766      1.519175
  H      -3.968280     -3.696877      3.720835
  H      -5.454803     -7.041091     13.816140
  H      -4.947376     -5.383857     13.383050
  H      -6.677914     -5.769065     13.509133
  H      -6.406857     -4.706627     11.331698
  H      -5.809920     -7.704087      9.207080
  H      -6.063853     -7.584339      6.716567
  H      -7.619153     -3.186568      4.866500
  H      -5.882524     -3.261223      5.131448
  H      -8.562836     -1.089828      4.019858
  H      -8.181505      1.324167      3.487521
  H      -4.716560     -1.115842      5.947948
  H      -6.760159     -3.499314      9.430865
  N      -2.323943      4.154834      2.750581
  N      -1.749755      4.803109      2.013283
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.538889978830
  N      -3.202433      4.602812      5.277641
  Mo     -3.307339      2.943583      4.010473
  N      -4.184571      1.494664      5.291080
  C      -3.232328      0.866690      6.193244
  C      -2.257602      1.923964      6.661019
  N      -1.605054      2.586283      5.486739
  C      -1.042171      3.912193      5.888454
  C      -2.186375      4.854146      6.258803
  C      -0.521718      1.678990      4.949430
  C      -0.669583      1.472111      3.439517
  N      -2.074406      1.505832      3.199273
  H      -1.821475      5.897149      6.230254
  H      -2.543549      4.674808      7.291775
  H      -0.505420      4.304284      5.014557
  H      -0.326410      3.787774      6.719433
  H      -0.200053      0.519426      3.138932
  H      -0.158656      2.283207      2.885118
  H      -0.630610      0.710100      5.452647
  H       0.461664      2.090905      5.218995
  H      -3.730778      0.448446      7.085828
  H      -2.696605      0.023153      5.709650
  H      -2.816046      2.686215      7.216105
  H      -1.481075      1.507748      7.325458
  C     -10.334331     -0.205181      6.651228
  C      -9.546704      1.045574      6.985555
  O     -10.019339      2.175162      6.837896
  N      -8.301250      0.793118      7.508292
  C      -7.387241      1.703739      8.052483
  C      -6.198834      1.180964      8.592555
  C      -5.257151      2.021463      9.175510
  C      -5.505944      3.386961      9.234925
  F      -4.544786      4.187781      9.769897
  C      -6.668315      3.946724      8.695210
  C      -6.913209      5.427293      8.728709
  O      -6.660508      6.097975      9.718448
  C      -7.433264      6.066918      7.435901
  C      -6.634681      5.575298      6.255604
  C      -7.249975      4.982882      5.140394
  C      -6.462628      4.323103      4.198882
  N      -5.131545      4.266481      4.301300
  C      -4.514059      4.900784      5.352319
  C      -5.240880      5.578059      6.342367
  C      -7.598878      3.089686      8.089251
  C      -2.759531     -4.854160      7.681035
  C      -2.883714     -4.262210      6.293308
  O      -3.646040     -3.330356      6.035805
  N      -2.097632     -4.875667      5.345000
  C      -1.983919     -4.566835      3.973910
  C      -0.787376     -4.920535      3.325505
  C      -0.621840     -4.672302      1.968315
  C      -1.645071     -4.049722      1.263440
  F      -1.451369     -3.854565     -0.069528
  C      -2.852610     -3.683251      1.869466
  C      -4.025768     -3.075832      1.151547
  O      -5.163777     -3.358535      1.504683
  C      -3.785120     -2.016023      0.075549
  C      -3.832369     -0.680196      0.783674
  C      -5.031986      0.055354      0.826162
  C      -5.099190      1.204246      1.610764
  N      -4.058294      1.628599      2.330938
  C      -2.876905      0.920917      2.295407
  C      -2.722876     -0.228994      1.503322
  C      -3.008752     -3.966335      3.238168
  C      -5.759915     -6.221510     13.225569
  C      -5.751266     -6.622256     11.763108
  O      -5.376756     -7.726774     11.374011
  N      -6.192533     -5.625622     10.916568
  C      -6.292843     -5.636085      9.515361
  C      -6.103802     -6.792443      8.734367
  C      -6.224490     -6.712317      7.349329
  C      -6.519060     -5.498985      6.740211
  F      -6.639864     -5.492912      5.388998
  C      -6.714787     -4.326034      7.484839
  C      -7.006934     -2.966149      6.925192
  O      -7.402477     -2.083460      7.687999
  C      -6.792742     -2.714364      5.446847
  C      -6.657938     -1.261687      5.086020
  C      -7.653002     -0.590151      4.366605
  C      -7.427418      0.751523      4.057905
  N      -6.320044      1.422401      4.368704
  C      -5.332154      0.781788      5.048885
  C      -5.502810     -0.572305      5.443664
  C      -6.603801     -4.431519      8.878799
  H      -9.690296     -1.032234      6.327675
  H     -10.882388     -0.530461      7.548597
  H     -11.062422      0.032851      5.867915
  H      -7.993403     -0.185877      7.499211
  H      -6.015249      0.106496      8.540031
  H      -4.324109      1.628295      9.582244
  H      -7.359342      7.155844      7.571629
  H      -8.498402      5.816312      7.305985
  H      -8.335306      4.972809      5.041841
  H      -6.908849      3.793756      3.358333
  H      -4.724981      6.001044      7.205946
  H      -8.507530      3.488464      7.645499
  H      -1.751012     -5.233830      7.894922
  H      -3.032220     -4.088763      8.415291
  H      -3.468965     -5.690119      7.783641
  H      -1.438522     -5.568421      5.689268
  H       0.016965     -5.397280      3.889899
  H       0.290549     -4.960017      1.445842
  H      -2.820805     -2.156496     -0.423574
  H      -4.597577     -2.089703     -0.659108
  H      -5.907248     -0.276203      0.269374
  H      -6.010813      1.797463      1.677776
  H      -1.782962     -0.782078      1.510191
  H      -3.949881     -3.699309      3.711114
  H      -5.534946     -7.103001     13.833760
  H      -4.997033     -5.451571     13.416478
  H      -6.734994     -5.809008     13.523179
  H      -6.452269     -4.746723     11.357375
  H      -5.866435     -7.735796      9.218769
  H      -6.097105     -7.598804      6.727223
  H      -7.638292     -3.178193      4.909941
  H      -5.897956     -3.269445      5.133957
  H      -8.569512     -1.092206      4.054867
  H      -8.192742      1.321835      3.517134
  H      -4.714108     -1.113214      5.964089
  H      -6.761232     -3.519683      9.459371
  N      -2.327877      4.134949      2.737268
  N      -1.751898      4.772618      1.992089
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.539077627790
  N      -3.201107      4.600712      5.276206
  Mo     -3.310437      2.931535      4.019929
  N      -4.197489      1.491913      5.304096
  C      -3.247251      0.861140      6.206503
  C      -2.270609      1.916167      6.675628
  N      -1.612560      2.575904      5.502432
  C      -1.048954      3.901798      5.904305
  C      -2.192600      4.846964      6.266540
  C      -0.528246      1.666792      4.969546
  C      -0.678565      1.448242      3.461562
  N      -2.084415      1.477755      3.224626
  H      -1.824201      5.888844      6.243007
  H      -2.559243      4.667186      7.296088
  H      -0.507228      4.291072      5.032208
  H      -0.337489      3.777386      6.738931
  H      -0.208614      0.493487      3.167575
  H      -0.169349      2.255702      2.900052
  H      -0.633045      0.701759      5.480669
  H       0.454705      2.083409      5.233103
  H      -3.746691      0.442971      7.098539
  H      -2.712635      0.017319      5.721938
  H      -2.828663      2.680288      7.228583
  H      -1.497305      1.498362      7.342842
  C     -10.302226     -0.211797      6.645567
  C      -9.520519      1.042666      6.980020
  O      -9.996719      2.169479      6.821494
  N      -8.278806      0.797869      7.513618
  C      -7.371549      1.715496      8.055670
  C      -6.181703      1.201165      8.601874
  C      -5.246901      2.048961      9.185671
  C      -5.503227      3.413320      9.238653
  F      -4.548197      4.221171      9.772139
  C      -6.666754      3.964680      8.691897
  C      -6.918532      5.443992      8.717396
  O      -6.669830      6.121643      9.703784
  C      -7.436651      6.074252      7.419494
  C      -6.635316      5.577700      6.243151
  C      -7.248468      4.984742      5.127081
  C      -6.459492      4.322511      4.188806
  N      -5.128746      4.264999      4.294527
  C      -4.512909      4.899973      5.346059
  C      -5.241955      5.578103      6.333811
  C      -7.591060      3.100030      8.085915
  C      -2.782393     -4.851282      7.685976
  C      -2.907074     -4.261616      6.297438
  O      -3.681703     -3.340878      6.037111
  N      -2.106755     -4.863430      5.352955
  C      -1.988010     -4.552753      3.982548
  C      -0.784277     -4.895599      3.341676
  C      -0.613069     -4.647731      1.985227
  C      -1.637735     -4.035641      1.273366
  F      -1.437443     -3.839203     -0.058561
  C      -2.852243     -3.680149      1.871366
  C      -4.026468     -3.085137      1.144589
  O      -5.163809     -3.374022      1.495033
  C      -3.788667     -2.020600      0.072671
  C      -3.835027     -0.688623      0.787588
  C      -5.033568      0.048834      0.829305
  C      -5.101728      1.194816      1.618193
  N      -4.062506      1.612988      2.344272
  C      -2.883288      0.901828      2.311613
  C      -2.727219     -0.243220      1.513501
  C      -3.014381     -3.963014      3.239746
  C      -5.698708     -6.224644     13.201568
  C      -5.710567     -6.625236     11.739253
  O      -5.337311     -7.728062     11.344436
  N      -6.167777     -5.630090     10.899585
  C      -6.283126     -5.639416      9.499591
  C      -6.110758     -6.797174      8.716941
  C      -6.249071     -6.717169      7.333744
  C      -6.545433     -5.502775      6.727788
  F      -6.685462     -5.498690      5.378591
  C      -6.724071     -4.327861      7.474088
  C      -7.015824     -2.965933      6.919369
  O      -7.374943     -2.076480      7.692791
  C      -6.822348     -2.710006      5.438949
  C      -6.679388     -1.256688      5.082095
  C      -7.667941     -0.579874      4.358126
  C      -7.433677      0.760138      4.049192
  N      -6.326034      1.426751      4.368519
  C      -5.345740      0.782236      5.055658
  C      -5.523041     -0.572691      5.445657
  C      -6.594372     -4.433416      8.866520
  H      -9.654737     -1.063826      6.404966
  H     -10.918710     -0.483661      7.516408
  H     -10.971636      0.001195      5.804657
  H      -7.964781     -0.179206      7.509038
  H      -5.992635      0.127056      8.554183
  H      -4.313604      1.663155      9.596914
  H      -7.365613      7.163846      7.548883
  H      -8.500862      5.821065      7.289033
  H      -8.333477      4.976130      5.025542
  H      -6.904060      3.792089      3.348300
  H      -4.728041      6.001170      7.198474
  H      -8.499885      3.491667      7.637353
  H      -1.786069     -5.266042      7.890445
  H      -3.019018     -4.074326      8.421112
  H      -3.520753     -5.659800      7.800757
  H      -1.435743     -5.542004      5.702202
  H       0.021107     -5.364556      3.911187
  H       0.305164     -4.927146      1.468473
  H      -2.825704     -2.159207     -0.429861
  H      -4.603544     -2.091169     -0.659206
  H      -5.907358     -0.279123      0.268219
  H      -6.012397      1.789650      1.684561
  H      -1.787917     -0.797201      1.520718
  H      -3.960288     -3.703955      3.707337
  H      -5.477065     -7.108652     13.807166
  H      -4.923927     -5.464376     13.383341
  H      -6.664875     -5.799980     13.510508
  H      -6.423402     -4.751976     11.344103
  H      -5.872366     -7.741684      9.198294
  H      -6.134963     -7.604843      6.710813
  H      -7.683188     -3.161918      4.915820
  H      -5.940353     -3.273139      5.105860
  H      -8.585277     -1.077848      4.042335
  H      -8.192468      1.333768      3.502577
  H      -4.738852     -1.117085      5.968922
  H      -6.737124     -3.520156      9.448478
  N      -2.320689      4.104736      2.739023
  N      -1.736436      4.729508      1.989101
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.539285772628
  N      -3.195537      4.597461      5.272051
  Mo     -3.309321      2.921789      4.023429
  N      -4.199094      1.486903      5.311098
  C      -3.246369      0.853990      6.209289
  C      -2.268781      1.908194      6.678167
  N      -1.610732      2.568148      5.504969
  C      -1.047224      3.894138      5.907250
  C      -2.190756      4.840105      6.267040
  C      -0.526506      1.659137      4.971218
  C      -0.684050      1.430791      3.465528
  N      -2.091677      1.455272      3.236443
  H      -1.821028      5.881571      6.247732
  H      -2.561990      4.658268      7.294531
  H      -0.504033      4.282795      5.035810
  H      -0.337145      3.769500      6.742939
  H      -0.213850      0.474607      3.175903
  H      -0.178944      2.235341      2.896018
  H      -0.625230      0.696856      5.488860
  H       0.456551      2.080729      5.226018
  H      -3.742674      0.433297      7.101789
  H      -2.712927      0.011785      5.720644
  H      -2.826198      2.672374      7.231731
  H      -1.495533      1.489639      7.344957
  C     -10.289530     -0.210501      6.630942
  C      -9.511529      1.044115      6.972941
  O      -9.984804      2.169871      6.798054
  N      -8.279666      0.802054      7.529095
  C      -7.375993      1.723540      8.070458
  C      -6.190008      1.211955      8.628200
  C      -5.257668      2.063152      9.210721
  C      -5.512934      3.428254      9.251798
  F      -4.560701      4.239159      9.784759
  C      -6.672876      3.976751      8.694060
  C      -6.922753      5.456564      8.707772
  O      -6.677880      6.141033      9.690637
  C      -7.435972      6.078243      7.403616
  C      -6.631777      5.575969      6.231400
  C      -7.243074      4.981659      5.115103
  C      -6.452561      4.317779      4.179422
  N      -5.122023      4.261126      4.287265
  C      -4.507375      4.897516      5.338670
  C      -5.238561      5.576123      6.324497
  C      -7.594802      3.108409      8.088989
  C      -2.782234     -4.855730      7.671592
  C      -2.908727     -4.263862      6.284274
  O      -3.701824     -3.359465      6.022854
  N      -2.091710     -4.846258      5.341848
  C      -1.974518     -4.531738      3.972251
  C      -0.765998     -4.860148      3.332934
  C      -0.596139     -4.610496      1.976760
  C      -1.627282     -4.010803      1.263635
  F      -1.427886     -3.812742     -0.068275
  C      -2.846317     -3.668869      1.860261
  C      -4.026450     -3.087450      1.131105
  O      -5.160612     -3.390484      1.479809
  C      -3.799913     -2.018337      0.061354
  C      -3.843573     -0.690519      0.783650
  C      -5.040967      0.048646      0.829089
  C      -5.107374      1.191459      1.622888
  N      -4.067416      1.603507      2.351290
  C      -2.890114      0.889064      2.316835
  C      -2.735015     -0.251100      1.512161
  C      -3.006858     -3.953454      3.228498
  C      -5.698633     -6.237508     13.207427
  C      -5.714220     -6.635927     11.744651
  O      -5.337403     -7.736362     11.346881
  N      -6.175812     -5.640373     10.907847
  C      -6.287512     -5.645431      9.507583
  C      -6.118303     -6.802241      8.722629
  C      -6.254419     -6.718533      7.339626
  C      -6.546988     -5.501980      6.736166
  F      -6.684166     -5.495052      5.386755
  C      -6.721889     -4.327895      7.484408
  C      -7.005693     -2.963640      6.932289
  O      -7.347608     -2.069811      7.709096
  C      -6.831651     -2.709656      5.449388
  C      -6.686239     -1.256925      5.091151
  C      -7.676432     -0.576570      4.372588
  C      -7.438693      0.762157      4.061900
  N      -6.328373      1.426187      4.378059
  C      -5.347951      0.778881      5.062025
  C      -5.526085     -0.576770      5.448672
  C      -6.592201     -4.436937      8.876747
  H      -9.647365     -1.087469      6.486682
  H     -10.985513     -0.422632      7.457642
  H     -10.881992     -0.025513      5.727763
  H      -7.963800     -0.174157      7.531986
  H      -6.002366      0.136950      8.589521
  H      -4.327245      1.680074      9.629454
  H      -7.366128      7.168479      7.526749
  H      -8.499642      5.824286      7.271495
  H      -8.327838      4.973566      5.011332
  H      -6.895491      3.785867      3.339251
  H      -4.726255      6.000806      7.189282
  H      -8.500208      3.497289      7.632004
  H      -1.794536     -5.293353      7.869042
  H      -2.995479     -4.074221      8.409340
  H      -3.538821     -5.646260      7.792475
  H      -1.406207     -5.509101      5.692938
  H       0.044083     -5.320064      3.903253
  H       0.325947     -4.878952      1.461000
  H      -2.841086     -2.153615     -0.450139
  H      -4.621396     -2.087490     -0.662892
  H      -5.915176     -0.275227      0.266314
  H      -6.016828      1.787905      1.691658
  H      -1.796317     -0.805952      1.516338
  H      -3.954979     -3.703806      3.696353
  H      -5.489847     -7.125250     13.812077
  H      -4.912255     -5.489388     13.390115
  H      -6.658226     -5.798688     13.516806
  H      -6.432136     -4.763623     11.354478
  H      -5.883011     -7.748617      9.201677
  H      -6.141392     -7.604989      6.714858
  H      -7.702708     -3.157681      4.939595
  H      -5.958464     -3.277450      5.101679
  H      -8.597566     -1.071488      4.063136
  H      -8.197738      1.338245      3.518621
  H      -4.740758     -1.122884      5.968251
  H      -6.729544     -3.523695      9.459896
  N      -2.315032      4.080329      2.734476
  N      -1.726006      4.693775      1.978623
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.539452990521
  N      -3.190634      4.599751      5.269628
  Mo     -3.306466      2.919183      4.027874
  N      -4.201454      1.488148      5.317347
  C      -3.247905      0.853482      6.213118
  C      -2.270272      1.907318      6.683118
  N      -1.610011      2.566821      5.510622
  C      -1.046332      3.892626      5.913208
  C      -2.189561      4.840664      6.268599
  C      -0.526122      1.656674      4.977458
  C      -0.688898      1.418192      3.473922
  N      -2.097650      1.439090      3.250482
  H      -1.818220      5.881571      6.251492
  H      -2.565499      4.658652      7.294469
  H      -0.500417      4.279620      5.042643
  H      -0.338749      3.768001      6.751108
  H      -0.218954      0.460126      3.190167
  H      -0.186513      2.218653      2.896718
  H      -0.621305      0.697129      5.500788
  H       0.457083      2.081739      5.225192
  H      -3.743274      0.429796      7.105249
  H      -2.714420      0.012900      5.721263
  H      -2.828166      2.672086      7.235715
  H      -1.498321      1.488316      7.351219
  C     -10.268578     -0.227241      6.625121
  C      -9.498533      1.030159      6.973542
  O      -9.978915      2.152478      6.796377
  N      -8.268620      0.796420      7.537571
  C      -7.365965      1.725279      8.069757
  C      -6.176001      1.220135      8.623950
  C      -5.243845      2.076817      9.198379
  C      -5.504254      3.441013      9.235196
  F      -4.553011      4.257656      9.761519
  C      -6.668267      3.983176      8.680614
  C      -6.921114      5.462282      8.688678
  O      -6.682715      6.149692      9.670830
  C      -7.439055      6.078379      7.383612
  C      -6.631074      5.578738      6.212876
  C      -7.237933      4.981317      5.095606
  C      -6.443267      4.316878      4.163443
  N      -5.113055      4.262029      4.276811
  C      -4.502549      4.901814      5.329005
  C      -5.238186      5.582541      6.309874
  C      -7.589827      3.109490      8.083567
  C      -2.806853     -4.846586      7.679819
  C      -2.929984     -4.257360      6.291140
  O      -3.733827     -3.364127      6.024740
  N      -2.097202     -4.824930      5.353852
  C      -1.980837     -4.512740      3.983518
  C      -0.769921     -4.835622      3.345912
  C      -0.599603     -4.586304      1.989682
  C      -1.633587     -3.993498      1.274810
  F      -1.433816     -3.794179     -0.056875
  C      -2.855009     -3.657378      1.869837
  C      -4.036398     -3.080746      1.137362
  O      -5.169386     -3.401429      1.473540
  C      -3.813837     -2.015211      0.062483
  C      -3.852023     -0.686190      0.783327
  C      -5.045574      0.059139      0.827042
  C      -5.108136      1.201228      1.622941
  N      -4.068650      1.605219      2.356636
  C      -2.895204      0.883970      2.323728
  C      -2.743051     -0.253624      1.515188
  C      -3.015471     -3.940644      3.238138
  C      -5.681092     -6.266539     13.199140
  C      -5.706700     -6.659665     11.735161
  O      -5.334388     -7.759381     11.331330
  N      -6.172012     -5.660292     10.904603
  C      -6.285586     -5.658213      9.504566
  C      -6.121645     -6.812386      8.713963
  C      -6.260725     -6.721457      7.331833
  C      -6.550924     -5.500968      6.734617
  F      -6.691099     -5.488352      5.385479
  C      -6.719588     -4.329490      7.487892
  C      -6.997631     -2.962254      6.941686
  O      -7.334652     -2.069175      7.721777
  C      -6.833572     -2.707287      5.458143
  C      -6.690493     -1.254482      5.099300
  C      -7.683137     -0.572105      4.385974
  C      -7.445117      0.766395      4.075810
  N      -6.332911      1.429503      4.387828
  C      -5.350317      0.780467      5.067328
  C      -5.527634     -0.575765      5.451900
  C      -6.586464     -4.445831      8.879636
  H      -9.636134     -1.120995      6.570081
  H     -11.033173     -0.386379      7.401151
  H     -10.786227     -0.074464      5.670622
  H      -7.944611     -0.176711      7.539956
  H      -5.986000      0.145663      8.588810
  H      -4.309405      1.699171      9.615388
  H      -7.376451      7.169306      7.504827
  H      -8.501169      5.817097      7.251470
  H      -8.322408      4.970234      4.988872
  H      -6.882394      3.781685      3.323237
  H      -4.729535      6.010131      7.175477
  H      -8.498859      3.493331      7.629024
  H      -1.829177     -5.307643      7.874578
  H      -2.997793     -4.057879      8.416387
  H      -3.582749     -5.616894      7.807595
  H      -1.403760     -5.477468      5.708351
  H       0.042191     -5.289722      3.917958
  H       0.324994     -4.849143      1.475621
  H      -2.857806     -2.153952     -0.452877
  H      -4.639191     -2.085345     -0.657113
  H      -5.920201     -0.259368      0.261630
  H      -6.014461      1.802457      1.690339
  H      -1.807071     -0.812955      1.520473
  H      -3.963859     -3.692816      3.706410
  H      -5.492571     -7.160950     13.800872
  H      -4.875595     -5.539024     13.382094
  H      -6.628595     -5.805003     13.512249
  H      -6.423628     -4.784479     11.355862
  H      -5.887865     -7.761924      9.187857
  H      -6.151209     -7.605213      6.702531
  H      -7.705933     -3.158421      4.953285
  H      -5.961036     -3.273010      5.105406
  H      -8.606426     -1.065639      4.080910
  H      -8.204821      1.343437      3.534343
  H      -4.739702     -1.122775      5.967316
  H      -6.717849     -3.533725      9.466135
  N      -2.304922      4.062584      2.733494
  N      -1.709773      4.663804      1.972512
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.539559719575
  N      -3.185991      4.593040      5.272455
  Mo     -3.301532      2.907918      4.037474
  N      -4.204139      1.480787      5.325704
  C      -3.253253      0.843122      6.221249
  C      -2.276000      1.895477      6.695283
  N      -1.611142      2.555214      5.526076
  C      -1.047933      3.880117      5.930971
  C      -2.191550      4.830177      6.279070
  C      -0.525424      1.645177      4.996291
  C      -0.688875      1.398581      3.493871
  N      -2.098435      1.415762      3.272615
  H      -1.817447      5.870102      6.265945
  H      -2.575585      4.647795      7.301762
  H      -0.496904      4.265751      5.063109
  H      -0.345047      3.755286      6.772626
  H      -0.217745      0.439271      3.215665
  H      -0.187860      2.196280      2.911366
  H      -0.618101      0.687669      5.524372
  H       0.456904      2.073868      5.240925
  H      -3.750585      0.417918      7.111155
  H      -2.718469      0.004250      5.728389
  H      -2.835002      2.660628      7.246074
  H      -1.506812      1.475427      7.365852
  C     -10.273105     -0.215099      6.601450
  C      -9.502619      1.038373      6.962167
  O      -9.978158      2.161714      6.778176
  N      -8.281329      0.802125      7.543303
  C      -7.380316      1.731403      8.077888
  C      -6.198483      1.226056      8.649669
  C      -5.270827      2.083950      9.228977
  C      -5.526803      3.449753      9.252513
  F      -4.578889      4.266971      9.784228
  C      -6.682166      3.992190      8.679577
  C      -6.929810      5.472756      8.673621
  O      -6.705229      6.166076      9.654956
  C      -7.443987      6.078915      7.362064
  C      -6.630260      5.574725      6.197178
  C      -7.231741      4.975221      5.078339
  C      -6.432785      4.309603      4.151070
  N      -5.102878      4.254902      4.270797
  C      -4.497929      4.895980      5.324786
  C      -5.237670      5.578721      6.300739
  C      -7.599968      3.116776      8.079044
  C      -2.807663     -4.843027      7.658940
  C      -2.927094     -4.251443      6.271425
  O      -3.732965     -3.359521      6.005558
  N      -2.089321     -4.812546      5.335607
  C      -1.975776     -4.504471      3.964550
  C      -0.767704     -4.835068      3.325439
  C      -0.598726     -4.590950      1.968197
  C      -1.632322     -3.997544      1.253266
  F      -1.435741     -3.806743     -0.080111
  C      -2.851256     -3.654720      1.849737
  C      -4.032786     -3.080766      1.115164
  O      -5.165744     -3.398358      1.453676
  C      -3.809371     -2.008499      0.048210
  C      -3.845483     -0.684294      0.777803
  C      -5.035848      0.066201      0.818386
  C      -5.098223      1.204124      1.619835
  N      -4.062081      1.598885      2.363043
  C      -2.892331      0.871904      2.334674
  C      -2.739670     -0.261559      1.520319
  C      -3.009374     -3.929881      3.219472
  C      -5.627520     -6.263854     13.199741
  C      -5.670980     -6.656854     11.736099
  O      -5.303295     -7.756435     11.327962
  N      -6.147564     -5.658147     10.911088
  C      -6.275094     -5.655292      9.512196
  C      -6.119536     -6.809027      8.719130
  C      -6.271685     -6.716489      7.338488
  C      -6.566373     -5.495249      6.745050
  F      -6.720101     -5.482262      5.397398
  C      -6.726179     -4.324186      7.500587
  C      -7.005823     -2.955699      6.958532
  O      -7.343741     -2.064930      7.741209
  C      -6.852431     -2.700910      5.474065
  C      -6.706287     -1.249265      5.113333
  C      -7.696700     -0.563172      4.401355
  C      -7.451472      0.773081      4.086470
  N      -6.335260      1.430823      4.395081
  C      -5.355755      0.778129      5.075508
  C      -5.539056     -0.575801      5.462300
  C      -6.580835     -4.442463      8.890957
  H      -9.662841     -1.125248      6.627844
  H     -11.101426     -0.322745      7.318555
  H     -10.712037     -0.088604      5.604370
  H      -7.961053     -0.172483      7.554213
  H      -6.011500      0.150381      8.625427
  H      -4.343388      1.706013      9.659747
  H      -7.384520      7.170791      7.476479
  H      -8.504927      5.814165      7.227467
  H      -8.315675      4.964655      4.966088
  H      -6.867867      3.774073      3.309231
  H      -4.732734      6.008591      7.167327
  H      -8.502490      3.500189      7.611415
  H      -1.846652     -5.340971      7.844152
  H      -2.960860     -4.046883      8.396390
  H      -3.612313     -5.581990      7.796292
  H      -1.396968     -5.466607      5.689610
  H       0.043525     -5.290908      3.897443
  H       0.323664     -4.859899      1.453238
  H      -2.853540     -2.145970     -0.468602
  H      -4.635289     -2.072165     -0.671036
  H      -5.908139     -0.244505      0.245034
  H      -6.002031      1.809466      1.683981
  H      -1.806297     -0.825003      1.529027
  H      -3.955987     -3.676675      3.688398
  H      -5.455399     -7.161992     13.800897
  H      -4.802835     -5.556401     13.375971
  H      -6.561180     -5.779461     13.520039
  H      -6.393424     -4.782269     11.365245
  H      -5.881976     -7.759002      9.189997
  H      -6.168894     -7.599491      6.707116
  H      -7.727385     -3.151893      4.973905
  H      -5.981740     -3.267916      5.117748
  H      -8.624315     -1.051656      4.101364
  H      -8.208515      1.352672      3.543982
  H      -4.752894     -1.125940      5.976883
  H      -6.705972     -3.530296      9.478805
  N      -2.288342      4.039417      2.742867
  N      -1.684791      4.630413      1.980152
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.539638963121
  N      -3.184098      4.597421      5.278397
  Mo     -3.296731      2.908724      4.048456
  N      -4.201559      1.482524      5.336664
  C      -3.249685      0.844282      6.230491
  C      -2.274214      1.897512      6.707486
  N      -1.608371      2.559643      5.540009
  C      -1.048866      3.885416      5.946692
  C      -2.194825      4.834313      6.290216
  C      -0.519213      1.653055      5.010798
  C      -0.686522      1.396940      3.509959
  N      -2.097158      1.406937      3.293544
  H      -1.821192      5.874423      6.279681
  H      -2.583969      4.650842      7.310885
  H      -0.495569      4.271770      5.080518
  H      -0.348654      3.762166      6.790904
  H      -0.212310      0.437832      3.236519
  H      -0.190664      2.192761      2.920907
  H      -0.603903      0.697940      5.544115
  H       0.461370      2.088815      5.249482
  H      -3.746547      0.415044      7.118847
  H      -2.712158      0.008552      5.734780
  H      -2.835264      2.661346      7.258193
  H      -1.505639      1.477574      7.378905
  C     -10.271091     -0.219870      6.582050
  C      -9.509369      1.034544      6.958099
  O      -9.987724      2.156577      6.772056
  N      -8.289778      0.802660      7.544639
  C      -7.391419      1.736393      8.076444
  C      -6.209218      1.236497      8.651868
  C      -5.284549      2.098870      9.229825
  C      -5.543650      3.463648      9.246971
  F      -4.598799      4.285194      9.777260
  C      -6.699138      4.000769      8.669705
  C      -6.951040      5.480359      8.659974
  O      -6.720400      6.177614      9.637060
  C      -7.455435      6.083904      7.343893
  C      -6.634385      5.576760      6.185349
  C      -7.229150      4.975530      5.063805
  C      -6.425126      4.308631      4.141991
  N      -5.095644      4.255142      4.268871
  C      -4.496975      4.898576      5.325131
  C      -5.242255      5.581830      6.296556
  C      -7.614296      3.120956      8.071876
  C      -2.822984     -4.859196      7.652994
  C      -2.943090     -4.268632      6.265318
  O      -3.753826     -3.380648      5.999679
  N      -2.101911     -4.824389      5.329681
  C      -1.988571     -4.516319      3.958582
  C      -0.783262     -4.855032      3.318263
  C      -0.612627     -4.610035      1.961270
  C      -1.641952     -4.007730      1.247650
  F      -1.445332     -3.815841     -0.085585
  C      -2.857997     -3.657338      1.845239
  C      -4.035329     -3.075848      1.110282
  O      -5.170169     -3.394239      1.442066
  C      -3.804433     -1.999835      0.048485
  C      -3.838613     -0.676829      0.780948
  C      -5.026439      0.077680      0.817882
  C      -5.088941      1.213098      1.622677
  N      -4.055320      1.601921      2.372587
  C      -2.887915      0.871516      2.347559
  C      -2.734674     -0.259331      1.529656
  C      -3.018061     -3.932711      3.214602
  C      -5.560279     -6.267218     13.190615
  C      -5.637598     -6.662685     11.729091
  O      -5.288198     -7.766440     11.316068
  N      -6.116967     -5.659740     10.910887
  C      -6.266010     -5.656742      9.514096
  C      -6.135668     -6.812814      8.719779
  C      -6.306823     -6.719361      7.341295
  C      -6.595476     -5.495118      6.751025
  F      -6.769524     -5.480990      5.405811
  C      -6.730581     -4.321957      7.507926
  C      -7.004977     -2.951387      6.968732
  O      -7.335663     -2.060275      7.753489
  C      -6.854993     -2.698278      5.483461
  C      -6.703745     -1.248178      5.119033
  C      -7.690730     -0.562507      4.402314
  C      -7.442913      0.772684      4.084330
  N      -6.328099      1.430179      4.397103
  C      -5.351801      0.778596      5.083824
  C      -5.536654     -0.575049      5.471277
  C      -6.567357     -4.441106      8.896246
  H      -9.681032     -1.138656      6.682135
  H     -11.154007     -0.288097      7.235243
  H     -10.631897     -0.120852      5.550708
  H      -7.965697     -0.170805      7.557222
  H      -6.019667      0.161726      8.632427
  H      -4.357227      1.725101      9.665360
  H      -7.396216      7.176089      7.456036
  H      -8.515507      5.819032      7.202890
  H      -8.312386      4.964760      4.945234
  H      -6.855589      3.773017      3.297767
  H      -4.742012      6.014291      7.164542
  H      -8.517489      3.500257      7.602145
  H      -1.880255     -5.394787      7.825913
  H      -2.932338     -4.054163      8.389155
  H      -3.655546     -5.562681      7.806373
  H      -1.412604     -5.482428      5.682025
  H       0.024441     -5.318200      3.889350
  H       0.307444     -4.885588      1.445849
  H      -2.846905     -2.138592     -0.465224
  H      -4.627816     -2.058602     -0.674409
  H      -5.897251     -0.228634      0.240068
  H      -5.991332      1.821088      1.684714
  H      -1.803016     -0.825690      1.541263
  H      -3.963020     -3.673429      3.684023
  H      -5.414931     -7.169522     13.792672
  H      -4.705024     -5.593368     13.352415
  H      -6.468771     -5.744894     13.522731
  H      -6.344166     -4.780234     11.367778
  H      -5.902545     -7.765078      9.188131
  H      -6.224045     -7.603837      6.709027
  H      -7.731863     -3.147104      4.985354
  H      -5.985924     -3.268736      5.127943
  H      -8.618790     -1.049909      4.102275
  H      -8.197754      1.352112      3.538096
  H      -4.752708     -1.125095      5.989624
  H      -6.675345     -3.527124      9.484788
  N      -2.277651      4.031038      2.751579
  N      -1.668926      4.613601      1.986312
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.539702709042
  N      -3.184965      4.599506      5.288566
  Mo     -3.291419      2.914362      4.054967
  N      -4.189002      1.480652      5.340167
  C      -3.234034      0.844436      6.232564
  C      -2.261505      1.900375      6.710523
  N      -1.599836      2.567452      5.543349
  C      -1.045492      3.894773      5.952348
  C      -2.194950      4.838660      6.299206
  C      -0.507780      1.666273      5.010074
  C      -0.677879      1.410439      3.509328
  N      -2.089095      1.416132      3.295948
  H      -1.825142      5.880193      6.289394
  H      -2.581846      4.652275      7.320233
  H      -0.494506      4.285358      5.086539
  H      -0.343968      3.772833      6.795753
  H      -0.200677      0.453315      3.234130
  H      -0.186213      2.208336      2.919686
  H      -0.585932      0.710401      5.542926
  H       0.471422      2.106266      5.246521
  H      -3.728751      0.412041      7.120617
  H      -2.693576      0.011515      5.734926
  H      -2.824687      2.661193      7.263566
  H      -1.490434      1.481864      7.380031
  C     -10.299406     -0.220864      6.575904
  C      -9.536849      1.030044      6.962472
  O     -10.020842      2.153397      6.799394
  N      -8.308988      0.793188      7.529583
  C      -7.405969      1.721529      8.063022
  C      -6.220200      1.216720      8.627294
  C      -5.290352      2.074131      9.204811
  C      -5.547895      3.438519      9.233879
  F      -4.597937      4.255193      9.761998
  C      -6.706666      3.980520      8.668386
  C      -6.955989      5.460297      8.667950
  O      -6.723012      6.151681      9.648692
  C      -7.461119      6.070817      7.355608
  C      -6.638553      5.568662      6.195880
  C      -7.231123      4.964506      5.074762
  C      -6.425129      4.299562      4.153248
  N      -5.095368      4.250793      4.279652
  C      -4.499216      4.896536      5.336148
  C      -5.246413      5.577897      6.307354
  C      -7.626964      3.106117      8.070224
  C      -2.799401     -4.866074      7.636339
  C      -2.928358     -4.277466      6.248482
  O      -3.733641     -3.382220      5.989881
  N      -2.098615     -4.839361      5.306396
  C      -1.992192     -4.532820      3.934299
  C      -0.796538     -4.888190      3.284680
  C      -0.631965     -4.644323      1.926591
  C      -1.657346     -4.026095      1.221003
  F      -1.468492     -3.834691     -0.113393
  C      -2.863676     -3.659211      1.827963
  C      -4.037230     -3.061292      1.101109
  O      -5.174224     -3.373871      1.431224
  C      -3.798369     -1.982708      0.043573
  C      -3.831608     -0.660870      0.777889
  C      -5.018346      0.095190      0.814858
  C      -5.080515      1.227872      1.623199
  N      -4.046983      1.613912      2.374796
  C      -2.879924      0.883669      2.348192
  C      -2.727999     -0.246005      1.528439
  C      -3.018539     -3.933893      3.198142
  C      -5.584540     -6.228465     13.216259
  C      -5.655477     -6.633144     11.757060
  O      -5.302854     -7.739138     11.352719
  N      -6.129699     -5.635208     10.930061
  C      -6.271732     -5.640957      9.532611
  C      -6.130016     -6.800214      8.745148
  C      -6.293584     -6.715152      7.365156
  C      -6.585474     -5.495752      6.766664
  F      -6.750810     -5.488426      5.420341
  C      -6.732464     -4.319760      7.516963
  C      -7.014248     -2.953644      6.969263
  O      -7.357199     -2.061924      7.747242
  C      -6.841196     -2.704366      5.485792
  C      -6.687329     -1.255138      5.119539
  C      -7.673668     -0.570669      4.401506
  C      -7.429181      0.766335      4.087863
  N      -6.316158      1.425282      4.402799
  C      -5.338198      0.774157      5.087985
  C      -5.521675     -0.580373      5.474874
  C      -6.577056     -4.430354      8.906651
  H      -9.708094     -1.140313      6.667221
  H     -11.183875     -0.295538      7.225779
  H     -10.656547     -0.113176      5.544186
  H      -7.985724     -0.180439      7.530432
  H      -6.030589      0.142602      8.598991
  H      -4.360334      1.696466      9.631087
  H      -7.402037      7.162208      7.473259
  H      -8.520718      5.805719      7.212657
  H      -8.314335      4.949343      4.956780
  H      -6.854146      3.761662      3.309688
  H      -4.747461      6.011955      7.175191
  H      -8.532703      3.489923      7.610053
  H      -1.865761     -5.421269      7.795981
  H      -2.878155     -4.055478      8.370818
  H      -3.644666     -5.549569      7.806040
  H      -1.418318     -5.510133      5.651899
  H       0.008393     -5.363662      3.849508
  H       0.280239     -4.933061      1.404522
  H      -2.839076     -2.122311     -0.466628
  H      -4.618483     -2.037147     -0.683484
  H      -5.889030     -0.208844      0.235802
  H      -5.982536      1.836412      1.686374
  H      -1.797286     -0.814092      1.540411
  H      -3.956427     -3.661506      3.674431
  H      -5.460716     -7.128811     13.825991
  H      -4.717847     -5.569970     13.380481
  H      -6.485600     -5.686990     13.537150
  H      -6.360557     -4.753341     11.380476
  H      -5.894316     -7.748440      9.220292
  H      -6.202290     -7.602398      6.737941
  H      -7.708465     -3.156284      4.974306
  H      -5.964388     -3.273964      5.147936
  H      -8.600401     -1.059117      4.099118
  H      -8.186001      1.345559      3.544556
  H      -4.737865     -1.130454      5.993251
  H      -6.695714     -3.514352      9.489941
  N      -2.277831      4.044344      2.760078
  N      -1.671616      4.630228      1.995346
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.539742454567
  N      -3.187931      4.597042      5.301059
  Mo     -3.288662      2.914363      4.065002
  N      -4.191921      1.479626      5.344332
  C      -3.241551      0.843147      6.241604
  C      -2.269774      1.897780      6.723416
  N      -1.603375      2.564906      5.558934
  C      -1.050372      3.891747      5.971550
  C      -2.201264      4.835190      6.315362
  C      -0.509931      1.663623      5.028165
  C      -0.675945      1.407217      3.526903
  N      -2.086501      1.413775      3.309959
  H      -1.830942      5.876580      6.307397
  H      -2.591718      4.648252      7.334819
  H      -0.495791      4.283488      5.108625
  H      -0.352158      3.769005      6.817552
  H      -0.198481      0.449746      3.253426
  H      -0.181904      2.204503      2.938372
  H      -0.588997      0.707985      5.561452
  H       0.468589      2.103904      5.266998
  H      -3.740782      0.411731      7.127563
  H      -2.699711      0.009730      5.746677
  H      -2.834184      2.659009      7.274549
  H      -1.501407      1.478538      7.395390
  C     -10.303694     -0.220968      6.582442
  C      -9.545506      1.031400      6.972853
  O     -10.037871      2.153143      6.824870
  N      -8.311012      0.797289      7.526320
  C      -7.409459      1.726362      8.060878
  C      -6.222440      1.222698      8.622131
  C      -5.292032      2.081404      9.196716
  C      -5.551114      3.445868      9.226291
  F      -4.601322      4.263811      9.754436
  C      -6.711982      3.986563      8.663909
  C      -6.964789      5.466168      8.663221
  O      -6.729310      6.158746      9.642212
  C      -7.469274      6.075116      7.349759
  C      -6.643791      5.570373      6.193514
  C      -7.232566      4.964755      5.071115
  C      -6.423526      4.298834      4.152922
  N      -5.094148      4.248713      4.284915
  C      -4.502230      4.894937      5.343523
  C      -5.252133      5.578347      6.310747
  C      -7.631793      3.110940      8.067906
  C      -2.789496     -4.873470      7.631749
  C      -2.925912     -4.287573      6.243151
  O      -3.726902     -3.387087      5.988902
  N      -2.105491     -4.855126      5.296936
  C      -2.003727     -4.550028      3.924156
  C      -0.815613     -4.919949      3.268649
  C      -0.654724     -4.679257      1.909707
  C      -1.675820     -4.048765      1.208857
  F      -1.491617     -3.859803     -0.126398
  C      -2.874428     -3.666808      1.821660
  C      -4.043006     -3.055247      1.098592
  O      -5.182680     -3.352793      1.432074
  C      -3.793135     -1.975041      0.045425
  C      -3.826329     -0.654444      0.781975
  C      -5.010936      0.105420      0.815442
  C      -5.072332      1.237253      1.624959
  N      -4.039979      1.619378      2.380292
  C      -2.874975      0.885712      2.357356
  C      -2.724767     -0.244399      1.537811
  C      -3.026659     -3.939218      3.192790
  C      -5.559883     -6.199558     13.212828
  C      -5.634365     -6.610499     11.755476
  O      -5.284794     -7.719380     11.356064
  N      -6.111796     -5.617066     10.924895
  C      -6.260084     -5.630306      9.528051
  C      -6.113675     -6.791836      8.745054
  C      -6.282280     -6.714051      7.365043
  C      -6.582853     -5.498996      6.762014
  F      -6.751115     -5.496843      5.415965
  C      -6.735813     -4.321030      7.508218
  C      -7.026400     -2.958444      6.954987
  O      -7.387138     -2.069293      7.727622
  C      -6.836937     -2.709939      5.473283
  C      -6.684227     -1.259998      5.109771
  C      -7.667768     -0.577512      4.386035
  C      -7.424068      0.760404      4.074134
  N      -6.313762      1.420600      4.395104
  C      -5.338450      0.771253      5.085954
  C      -5.522359     -0.583140      5.472833
  C      -6.576230     -4.424223      8.897922
  H      -9.706182     -1.137034      6.665589
  H     -11.186128     -0.305353      7.232885
  H     -10.661571     -0.109564      5.551034
  H      -7.986966     -0.176186      7.526569
  H      -6.031001      0.148595      8.592611
  H      -4.360805      1.704161      9.621399
  H      -7.410168      7.167024      7.465604
  H      -8.528663      5.809357      7.205424
  H      -8.315403      4.950726      4.948847
  H      -6.849782      3.761246      3.307653
  H      -4.756079      6.012774      7.180123
  H      -8.539640      3.493796      7.609666
  H      -1.865256     -5.447418      7.779336
  H      -2.838852     -4.057566      8.362964
  H      -3.646759     -5.537700      7.818535
  H      -1.433060     -5.536252      5.637718
  H      -0.013756     -5.404816      3.829782
  H       0.251390     -4.979751      1.383572
  H      -2.830906     -2.116789     -0.458200
  H      -4.607886     -2.024394     -0.688363
  H      -5.880610     -0.195009      0.232871
  H      -5.972870      1.848270      1.685881
  H      -1.796741     -0.816918      1.554033
  H      -3.958885     -3.654992      3.673265
  H      -5.457851     -7.099219     13.827920
  H      -4.678067     -5.561132     13.375698
  H      -6.448878     -5.635482     13.528828
  H      -6.343813     -4.733743     11.371910
  H      -5.870532     -7.736386      9.224022
  H      -6.187718     -7.603510      6.741388
  H      -7.695515     -3.164889      4.950055
  H      -5.953097     -3.276381      5.148910
  H      -8.590216     -1.068527      4.074707
  H      -8.177646      1.337472      3.523859
  H      -4.741018     -1.132751      5.995206
  H      -6.699579     -3.506917      9.478127
  N      -2.268667      4.046430      2.776560
  N      -1.659649      4.632850      2.014529
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.539768800152
  N      -3.188018      4.595555      5.307511
  Mo     -3.287765      2.913994      4.070834
  N      -4.189221      1.477720      5.349503
  C      -3.237842      0.841516      6.246063
  C      -2.266025      1.896271      6.727259
  N      -1.601088      2.564488      5.562470
  C      -1.049006      3.891784      5.975589
  C      -2.200468      4.834137      6.320911
  C      -0.507757      1.664107      5.029801
  C      -0.676778      1.405772      3.529227
  N      -2.087910      1.411323      3.315367
  H      -1.830849      5.875807      6.312912
  H      -2.589764      4.646600      7.340597
  H      -0.495189      4.284646      5.112717
  H      -0.350171      3.769087      6.821079
  H      -0.199227      0.448188      3.255958
  H      -0.184071      2.202695      2.938887
  H      -0.583762      0.709024      5.564833
  H       0.470730      2.106143      5.265514
  H      -3.736273      0.410037      7.132460
  H      -2.696110      0.008491      5.750502
  H      -2.830059      2.656963      7.279480
  H      -1.496727      1.476935      7.398079
  C     -10.316096     -0.201276      6.550102
  C      -9.551741      1.044538      6.949633
  O     -10.036920      2.169824      6.804705
  N      -8.319716      0.801247      7.504107
  C      -7.417725      1.723293      8.049417
  C      -6.236375      1.212478      8.616858
  C      -5.306236      2.065364      9.200384
  C      -5.560155      3.430856      9.233948
  F      -4.610919      4.242896      9.771593
  C      -6.715361      3.978404      8.666539
  C      -6.962773      5.459081      8.669707
  O      -6.732227      6.147389      9.652970
  C      -7.468045      6.072343      7.358170
  C      -6.643359      5.569697      6.200391
  C      -7.232475      4.963482      5.078592
  C      -6.423788      4.296883      4.160467
  N      -5.094493      4.246192      4.292415
  C      -4.502457      4.893427      5.350333
  C      -5.251689      5.578268      6.316679
  C      -7.634579      3.108679      8.060579
  C      -2.764678     -4.888459      7.624193
  C      -2.912166     -4.300501      6.237427
  O      -3.722006     -3.406336      5.989579
  N      -2.093177     -4.860464      5.285547
  C      -2.000339     -4.553113      3.912633
  C      -0.816817     -4.923966      3.249371
  C      -0.664167     -4.683157      1.889619
  C      -1.688897     -4.051093      1.195518
  F      -1.513999     -3.862805     -0.141001
  C      -2.882604     -3.666972      1.816378
  C      -4.052864     -3.050427      1.100253
  O      -5.192080     -3.342712      1.439675
  C      -3.803357     -1.969019      0.048135
  C      -3.834479     -0.649658      0.786274
  C      -5.017401      0.112868      0.821490
  C      -5.075257      1.244399      1.631784
  N      -4.040921      1.623291      2.386109
  C      -2.877872      0.886708      2.362005
  C      -2.731579     -0.243217      1.541709
  C      -3.027117     -3.940131      3.188339
  C      -5.562043     -6.171084     13.224618
  C      -5.637547     -6.590564     11.769850
  O      -5.286116     -7.701288     11.377216
  N      -6.113046     -5.601651     10.932977
  C      -6.258660     -5.622087      9.536002
  C      -6.105862     -6.786339      8.758458
  C      -6.272018     -6.715623      7.377818
  C      -6.575541     -5.504418      6.768828
  F      -6.740887     -5.507969      5.422557
  C      -6.735343     -4.323973      7.509675
  C      -7.029313     -2.964774      6.949238
  O      -7.401128     -2.074707      7.715606
  C      -6.824126     -2.718653      5.469203
  C      -6.673622     -1.268052      5.107457
  C      -7.658621     -0.587189      4.384272
  C      -7.419383      0.752600      4.077227
  N      -6.311558      1.415544      4.401095
  C      -5.334272      0.767409      5.090142
  C      -5.514385     -0.588523      5.473369
  C      -6.578693     -4.419958      8.900015
  H      -9.728559     -1.122388      6.642124
  H     -11.209579     -0.276663      7.186454
  H     -10.656078     -0.087748      5.512613
  H      -8.002500     -0.174199      7.504799
  H      -6.048093      0.137771      8.584061
  H      -4.379273      1.682672      9.628758
  H      -7.407784      7.163652      7.477140
  H      -8.527559      5.807931      7.213335
  H      -8.315385      4.949050      4.957140
  H      -6.850456      3.757925      3.316410
  H      -4.755299      6.013051      7.185647
  H      -8.538446      3.496858      7.599608
  H      -1.843978     -5.470558      7.761167
  H      -2.797289     -4.072216      8.356114
  H      -3.625931     -5.544336      7.821317
  H      -1.417198     -5.540745      5.620838
  H      -0.012102     -5.410366      3.805097
  H       0.238077     -4.985124      1.357658
  H      -2.841621     -2.110568     -0.456433
  H      -4.618305     -2.016536     -0.685399
  H      -5.888309     -0.185220      0.239570
  H      -5.974362      1.857172      1.694557
  H      -1.805283     -0.818609      1.557167
  H      -3.955543     -3.654711      3.675230
  H      -5.484157     -7.068523     13.846495
  H      -4.665069     -5.553960     13.387085
  H      -6.438087     -5.583152     13.532853
  H      -6.347595     -4.716550     11.375005
  H      -5.859949     -7.727684      9.242263
  H      -6.172676     -7.607547      6.758462
  H      -7.675585     -3.176487      4.936898
  H      -5.934749     -3.282437      5.155545
  H      -8.578398     -1.080896      4.069167
  H      -8.175262      1.328887      3.529598
  H      -4.731695     -1.137449      5.994532
  H      -6.706966     -3.500906      9.476321
  N      -2.269402      4.047224      2.781786
  N      -1.661190      4.633401      2.018858
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.539790258870
  N      -3.183270      4.588721      5.318373
  Mo     -3.281993      2.910706      4.077475
  N      -4.189422      1.473735      5.351021
  C      -3.240714      0.833890      6.247905
  C      -2.268278      1.885602      6.733391
  N      -1.599542      2.555261      5.571658
  C      -1.046471      3.880878      5.989363
  C      -2.197506      4.823982      6.334277
  C      -0.507058      1.653705      5.039490
  C      -0.675005      1.395657      3.538745
  N      -2.085969      1.403737      3.323523
  H      -1.826585      5.865201      6.329390
  H      -2.589227      4.634778      7.352629
  H      -0.489880      4.275079      5.128935
  H      -0.349988      3.754941      6.836284
  H      -0.199123      0.436938      3.266304
  H      -0.179579      2.191501      2.949108
  H      -0.584581      0.698764      5.574808
  H       0.471749      2.094846      5.275542
  H      -3.741591      0.401780      7.132596
  H      -2.699699      0.000948      5.751739
  H      -2.831957      2.645960      7.286271
  H      -1.501188      1.463186      7.404775
  C     -10.337680     -0.194774      6.535957
  C      -9.572325      1.047814      6.943416
  O     -10.055889      2.174351      6.803298
  N      -8.339228      0.800235      7.493315
  C      -7.435778      1.717848      8.043746
  C      -6.257439      1.201288      8.612388
  C      -5.326155      2.049238      9.201149
  C      -5.574970      3.415762      9.237226
  F      -4.624020      4.222958      9.778737
  C      -6.725985      3.969286      8.667008
  C      -6.966960      5.451158      8.671776
  O      -6.735595      6.136872      9.656709
  C      -7.466181      6.069641      7.359859
  C      -6.639106      5.568806      6.202705
  C      -7.226114      4.966834      5.077544
  C      -6.416059      4.300215      4.160484
  N      -5.087622      4.245104      4.297174
  C      -4.497145      4.889596      5.357671
  C      -5.247577      5.575247      6.322351
  C      -7.647362      3.104138      8.057285
  C      -2.743598     -4.874923      7.622173
  C      -2.893159     -4.287420      6.235347
  O      -3.694172     -3.384366      5.992019
  N      -2.085079     -4.855818      5.279189
  C      -2.001037     -4.554529      3.904402
  C      -0.827101     -4.940116      3.232576
  C      -0.683643     -4.706445      1.870707
  C      -1.708352     -4.067636      1.182626
  F      -1.544088     -3.888381     -0.156412
  C      -2.892666     -3.668931      1.812175
  C      -4.062212     -3.041971      1.103522
  O      -5.201843     -3.326071      1.448335
  C      -3.809964     -1.963273      0.048918
  C      -3.836853     -0.643974      0.786904
  C      -5.016746      0.123200      0.821963
  C      -5.070788      1.254056      1.633652
  N      -4.035427      1.627307      2.389398
  C      -2.875533      0.885417      2.366441
  C      -2.733210     -0.243648      1.544391
  C      -3.028039     -3.934362      3.186554
  C      -5.550237     -6.141378     13.228088
  C      -5.624110     -6.566636     11.774957
  O      -5.262215     -7.675513     11.386559
  N      -6.105162     -5.583985     10.933975
  C      -6.246974     -5.609399      9.536716
  C      -6.079148     -6.773589      8.762291
  C      -6.243155     -6.708226      7.381139
  C      -6.558409     -5.501872      6.768687
  F      -6.720331     -5.509684      5.422073
  C      -6.732569     -4.321494      7.506309
  C      -7.035004     -2.966317      6.940871
  O      -7.419727     -2.077715      7.702872
  C      -6.823782     -2.721559      5.461274
  C      -6.674530     -1.270146      5.101235
  C      -7.660913     -0.586880      4.381626
  C      -7.419543      0.752563      4.074756
  N      -6.311315      1.414679      4.399971
  C      -5.334334      0.764882      5.087624
  C      -5.514240     -0.592385      5.465980
  C      -6.578659     -4.412143      8.897188
  H      -9.755348     -1.118437      6.633101
  H     -11.238157     -0.266173      7.162917
  H     -10.666245     -0.079337      5.494766
  H      -8.025695     -0.176373      7.493089
  H      -6.072651      0.125839      8.576846
  H      -4.401523      1.661917      9.630184
  H      -7.403299      7.160325      7.482482
  H      -8.525972      5.809013      7.210658
  H      -8.308675      4.955408      4.952660
  H      -6.841131      3.763941      3.313964
  H      -4.752796      6.007328      7.193632
  H      -8.548495      3.496687      7.594933
  H      -1.838547     -5.483148      7.749875
  H      -2.742086     -4.055750      8.351592
  H      -3.621377     -5.503985      7.833459
  H      -1.411397     -5.539719      5.611660
  H      -0.022263     -5.431756      3.783527
  H       0.211080     -5.019436      1.332414
  H      -2.848786     -2.108238     -0.455590
  H      -4.625122     -2.008866     -0.684353
  H      -5.888323     -0.170866      0.238918
  H      -5.967456      1.870175      1.696835
  H      -1.809856     -0.823711      1.560511
  H      -3.948764     -3.636994      3.680733
  H      -5.495377     -7.037180     13.854923
  H      -4.639696     -5.544856     13.392373
  H      -6.413958     -5.531956     13.528962
  H      -6.349388     -4.700033     11.372945
  H      -5.824150     -7.711079      9.248914
  H      -6.132638     -7.600690      6.764452
  H      -7.672526     -3.180565      4.925452
  H      -5.932224     -3.283774      5.151344
  H      -8.581090     -1.079682      4.066033
  H      -8.174980      1.330276      3.527724
  H      -4.731289     -1.142981      5.985342
  H      -6.717197     -3.493258      9.471368
  N      -2.257959      4.043953      2.792764
  N      -1.646764      4.629553      2.031759
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.539818513234
  N      -3.183171      4.587507      5.320460
  Mo     -3.279288      2.913343      4.074719
  N      -4.181996      1.472723      5.347829
  C      -3.228749      0.831216      6.238686
  C      -2.257390      1.883410      6.724958
  N      -1.592827      2.558434      5.563602
  C      -1.042233      3.884554      5.983692
  C      -2.194805      4.824292      6.333351
  C      -0.499716      1.660673      5.026777
  C      -0.673133      1.401115      3.526911
  N      -2.084941      1.406421      3.316654
  H      -1.826889      5.866559      6.328880
  H      -2.582855      4.632645      7.352700
  H      -0.488257      4.282171      5.123171
  H      -0.343854      3.757812      6.828932
  H      -0.196496      0.442988      3.253489
  H      -0.181006      2.197500      2.935270
  H      -0.571152      0.706118      5.563316
  H       0.478591      2.105665      5.257723
  H      -3.725906      0.395000      7.123446
  H      -2.688280      0.000802      5.737533
  H      -2.821104      2.640486      7.282242
  H      -1.487690      1.460007      7.392763
  C     -10.346877     -0.197056      6.540667
  C      -9.581347      1.044787      6.950195
  O     -10.066814      2.171399      6.817183
  N      -8.344751      0.796360      7.491680
  C      -7.440364      1.712272      8.043452
  C      -6.261444      1.193698      8.609232
  C      -5.329412      2.039470      9.200168
  C      -5.576880      3.406105      9.238872
  F      -4.624426      4.211405      9.779893
  C      -6.727773      3.961725      8.670270
  C      -6.967158      5.443463      8.677792
  O      -6.730875      6.127899      9.662584
  C      -7.464986      6.065762      7.367123
  C      -6.638722      5.566152      6.208695
  C      -7.226348      4.965347      5.083330
  C      -6.416657      4.299542      4.165072
  N      -5.088434      4.243673      4.301193
  C      -4.496878      4.887651      5.361648
  C      -5.247011      5.572729      6.327039
  C      -7.650900      3.098502      8.060111
  C      -2.708387     -4.896349      7.609602
  C      -2.873630     -4.307121      6.225318
  O      -3.688117     -3.414447      5.989496
  N      -2.061258     -4.859913      5.263397
  C      -1.986337     -4.551731      3.889627
  C      -0.814019     -4.928035      3.209866
  C      -0.680141     -4.689683      1.847898
  C      -1.712819     -4.054925      1.167911
  F      -1.558630     -3.872021     -0.171776
  C      -2.894699     -3.663117      1.806158
  C      -4.069794     -3.035263      1.107317
  O      -5.206680     -3.316943      1.463241
  C      -3.825269     -1.957895      0.048816
  C      -3.848568     -0.638061      0.786031
  C      -5.026745      0.131074      0.825018
  C      -5.075410      1.262763      1.636003
  N      -4.036185      1.634252      2.387350
  C      -2.877722      0.889812      2.361342
  C      -2.740833     -0.239244      1.538489
  C      -3.020621     -3.933672      3.180428
  C      -5.614104     -6.125533     13.253588
  C      -5.668565     -6.553721     11.800548
  O      -5.301046     -7.663702     11.420565
  N      -6.140375     -5.574469     10.950509
  C      -6.262669     -5.603543      9.551481
  C      -6.076230     -6.767933      8.781662
  C      -6.222057     -6.706568      7.398215
  C      -6.537008     -5.503499      6.779396
  F      -6.681651     -5.514040      5.430854
  C      -6.728235     -4.322884      7.512236
  C      -7.030576     -2.971589      6.938782
  O      -7.430362     -2.082929      7.693087
  C      -6.803704     -2.729885      5.460447
  C      -6.659319     -1.277610      5.099936
  C      -7.650757     -0.595869      4.385140
  C      -7.413798      0.744337      4.079186
  N      -6.307043      1.410016      4.403140
  C      -5.325653      0.761765      5.085566
  C      -5.499606     -0.597357      5.460565
  C      -6.593228     -4.409426      8.905251
  H      -9.764910     -1.121331      6.635055
  H     -11.246625     -0.269659      7.168539
  H     -10.676699     -0.078826      5.500117
  H      -8.031466     -0.180313      7.488785
  H      -6.077658      0.118177      8.570436
  H      -4.404727      1.650767      9.627650
  H      -7.399841      7.155979      7.492647
  H      -8.525325      5.808001      7.216974
  H      -8.308947      4.954361      4.958886
  H      -6.842158      3.763832      3.318399
  H      -4.751878      6.004065      7.198536
  H      -8.551993      3.492652      7.599141
  H      -1.804484     -5.508465      7.726587
  H      -2.693455     -4.078042      8.339992
  H      -3.586403     -5.521171      7.831422
  H      -1.374702     -5.533281      5.591059
  H      -0.003165     -5.416916      3.754440
  H       0.212936     -4.996208      1.303213
  H      -2.866802     -2.102481     -0.461076
  H      -4.644424     -2.005515     -0.679832
  H      -5.900915     -0.161937      0.245370
  H      -5.970385      1.880830      1.702347
  H      -1.818519     -0.821026      1.550264
  H      -3.939018     -3.641934      3.682234
  H      -5.609561     -7.020285     13.884519
  H      -4.682580     -5.567950     13.436120
  H      -6.457558     -5.479245     13.533757
  H      -6.395217     -4.690837     11.383921
  H      -5.821687     -7.702841      9.273410
  H      -6.097305     -7.599761      6.785344
  H      -7.646215     -3.192584      4.917952
  H      -5.907531     -3.289135      5.158675
  H      -8.570223     -1.091252      4.071701
  H      -8.172168      1.320604      3.534479
  H      -4.713029     -1.146134      5.976578
  H      -6.745230     -3.490748      9.476330
  N      -2.260492      4.050750      2.789283
  N      -1.652642      4.638788      2.027398
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.539853193156
  N      -3.184283      4.585608      5.326527
  Mo     -3.277485      2.911981      4.079513
  N      -4.182992      1.472216      5.352179
  C      -3.229316      0.829385      6.241594
  C      -2.258871      1.881250      6.730085
  N      -1.592810      2.557630      5.570195
  C      -1.044000      3.883694      5.992669
  C      -2.198073      4.821694      6.341737
  C      -0.497967      1.661561      5.033745
  C      -0.673557      1.397214      3.534637
  N      -2.085837      1.399601      3.326348
  H      -1.831453      5.864415      6.339899
  H      -2.587885      4.627830      7.360121
  H      -0.489391      4.282800      5.133222
  H      -0.346719      3.756212      6.838687
  H      -0.195990      0.438928      3.263277
  H      -0.183301      2.192728      2.940342
  H      -0.564688      0.708523      5.573543
  H       0.479326      2.110686      5.260684
  H      -3.726380      0.391144      7.125491
  H      -2.688176      0.000502      5.738699
  H      -2.823391      2.637564      7.287836
  H      -1.489958      1.457011      7.398326
  C     -10.347894     -0.199168      6.534862
  C      -9.581203      1.042487      6.942703
  O     -10.068051      2.168884      6.812930
  N      -8.343564      0.793981      7.481852
  C      -7.440643      1.709183      8.037357
  C      -6.262375      1.190012      8.604082
  C      -5.331151      2.035051      9.197442
  C      -5.579358      3.401488      9.238829
  F      -4.627821      4.205829      9.782387
  C      -6.730144      3.957617      8.670282
  C      -6.970100      5.438800      8.679854
  O      -6.734714      6.122388      9.665531
  C      -7.467758      6.062712      7.370114
  C      -6.640889      5.564497      6.211717
  C      -7.227401      4.965175      5.085155
  C      -6.416703      4.299857      4.167284
  N      -5.088760      4.242729      4.304806
  C      -4.498069      4.885348      5.366553
  C      -5.249361      5.569317      6.331911
  C      -7.651468      3.095212      8.056039
  C      -2.683186     -4.891732      7.605752
  C      -2.858440     -4.307795      6.220690
  O      -3.677554     -3.418703      5.987421
  N      -2.052063     -4.863141      5.254891
  C      -1.984970     -4.558419      3.880071
  C      -0.818957     -4.941869      3.193490
  C      -0.692335     -4.705735      1.830429
  C      -1.726009     -4.066512      1.156117
  F      -1.579541     -3.887222     -0.184920
  C      -2.901610     -3.667415      1.801318
  C      -4.077031     -3.031034      1.110862
  O      -5.213485     -3.306069      1.473342
  C      -3.832580     -1.954595      0.050957
  C      -3.852004     -0.634615      0.788479
  C      -5.027489      0.138135      0.827276
  C      -5.073118      1.269261      1.639265
  N      -4.033410      1.636120      2.392112
  C      -2.877903      0.887363      2.367548
  C      -2.743103     -0.239997      1.542065
  C      -3.020288     -3.935529      3.176597
  C      -5.619181     -6.105769     13.257613
  C      -5.670854     -6.536546     11.805368
  O      -5.295987     -7.645343     11.428946
  N      -6.146723     -5.562307     10.951966
  C      -6.263932     -5.595128      9.552534
  C      -6.066649     -6.759713      8.785822
  C      -6.207696     -6.702232      7.401617
  C      -6.528784     -5.502566      6.779467
  F      -6.669872     -5.516638      5.430674
  C      -6.730145     -4.321663      7.509265
  C      -7.038103     -2.974026      6.931235
  O      -7.448022     -2.086372      7.681467
  C      -6.802321     -2.732226      5.454150
  C      -6.658207     -1.279270      5.095399
  C      -7.648834     -0.596887      4.379841
  C      -7.412724      0.744205      4.078113
  N      -6.306937      1.410289      4.404990
  C      -5.326016      0.761227      5.087068
  C      -5.499749     -0.598870      5.459382
  C      -6.600358     -4.404403      8.902898
  H      -9.774684     -1.127048      6.647800
  H     -11.257226     -0.257693      7.150429
  H     -10.662895     -0.089474      5.488905
  H      -8.030210     -0.182742      7.477846
  H      -6.078488      0.114655      8.562899
  H      -4.406495      1.646191      9.624975
  H      -7.402506      7.152716      7.497395
  H      -8.528096      5.805422      7.218999
  H      -8.309822      4.954918      4.959178
  H      -6.841622      3.764975      3.319678
  H      -4.755328      5.998824      7.204960
  H      -8.551490      3.489793      7.593453
  H      -1.800108     -5.535515      7.710612
  H      -2.623197     -4.068919      8.329109
  H      -3.579168     -5.481052      7.851173
  H      -1.359089     -5.530415      5.581420
  H      -0.007159     -5.434111      3.733614
  H       0.195618     -5.017559      1.280448
  H      -2.875299     -2.100829     -0.460664
  H      -4.653137     -2.001239     -0.676120
  H      -5.902035     -0.151689      0.246617
  H      -5.965542      1.891044      1.704757
  H      -1.822485     -0.824427      1.552876
  H      -3.933393     -3.637622      3.684292
  H      -5.668242     -6.997400     13.891384
  H      -4.661439     -5.598385     13.450729
  H      -6.430688     -5.415345     13.525623
  H      -6.409680     -4.679700     11.382461
  H      -5.807371     -7.691956      9.280139
  H      -6.074553     -7.596078      6.791494
  H      -7.643581     -3.193772      4.908578
  H      -5.905337     -3.290937      5.154565
  H      -8.567809     -1.092264      4.065135
  H      -8.170298      1.321170      3.533127
  H      -4.713412     -1.147900      5.975385
  H      -6.760682     -3.486095      9.472274
  N      -2.255835      4.047073      2.794611
  N      -1.646478      4.633853      2.032865
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.539899849523
  N      -3.186118      4.586155      5.336151
  Mo     -3.271965      2.916409      4.084235
  N      -4.179429      1.474969      5.355071
  C      -3.225125      0.832700      6.244095
  C      -2.257386      1.885862      6.735517
  N      -1.589660      2.563840      5.577386
  C      -1.044024      3.890133      6.002414
  C      -2.200982      4.824536      6.351808
  C      -0.491918      1.670349      5.041624
  C      -0.668457      1.401163      3.542985
  N      -2.080910      1.400805      3.334934
  H      -1.837921      5.868490      6.351128
  H      -2.590551      4.628331      7.369986
  H      -0.489820      4.291682      5.143799
  H      -0.347402      3.762675      6.848962
  H      -0.189500      0.442848      3.274288
  H      -0.179900      2.195731      2.946340
  H      -0.553820      0.718484      5.583787
  H       0.483837      2.124154      5.265247
  H      -3.722169      0.391204      7.126519
  H      -2.681134      0.006323      5.740020
  H      -2.824327      2.640988      7.292655
  H      -1.489364      1.462153      7.405195
  C     -10.352986     -0.201955      6.516412
  C      -9.589205      1.037932      6.934840
  O     -10.076346      2.164724      6.809713
  N      -8.351059      0.787766      7.472626
  C      -7.447669      1.701766      8.029885
  C      -6.269547      1.181565      8.595764
  C      -5.337496      2.025558      9.189301
  C      -5.585932      3.391754      9.233921
  F      -4.634662      4.194656      9.780105
  C      -6.737529      3.948805      8.667804
  C      -6.977695      5.429418      8.681273
  O      -6.743009      6.110761      9.668700
  C      -7.474446      6.056844      7.373187
  C      -6.645238      5.561887      6.215398
  C      -7.228775      4.964261      5.086510
  C      -6.415406      4.300984      4.169422
  N      -5.087786      4.243881      4.309667
  C      -4.500017      4.884616      5.374087
  C      -5.254027      5.566077      6.339233
  C      -7.658133      3.087740      8.050953
  C      -2.659014     -4.878744      7.609436
  C      -2.851360     -4.308913      6.221124
  O      -3.666925     -3.415318      5.991775
  N      -2.060087     -4.876656      5.249857
  C      -2.000470     -4.577545      3.873582
  C      -0.846073     -4.980591      3.178494
  C      -0.725724     -4.747374      1.814197
  C      -1.754178     -4.092629      1.146886
  F      -1.614863     -3.916996     -0.195470
  C      -2.918817     -3.675395      1.800184
  C      -4.090142     -3.022447      1.118896
  O      -5.227486     -3.283573      1.488681
  C      -3.839843     -1.948143      0.058040
  C      -3.853456     -0.626814      0.793995
  C      -5.025104      0.150787      0.831434
  C      -5.066094      1.282119      1.643032
  N      -4.025299      1.644839      2.396296
  C      -2.872913      0.891043      2.374063
  C      -2.742583     -0.236310      1.547761
  C      -3.031014     -3.939448      3.176664
  C      -5.615531     -6.089523     13.260186
  C      -5.668480     -6.521711     11.808627
  O      -5.290602     -7.630685     11.435504
  N      -6.144174     -5.550377     10.951943
  C      -6.257539     -5.587067      9.552176
  C      -6.051422     -6.752139      8.788488
  C      -6.188651     -6.698097      7.403629
  C      -6.515144     -5.501548      6.778314
  F      -6.653805     -5.519776      5.429318
  C      -6.724987     -4.320073      7.505094
  C      -7.039032     -2.976117      6.922949
  O      -7.464899     -2.091443      7.667758
  C      -6.790419     -2.734139      5.448027
  C      -6.649122     -1.280974      5.089492
  C      -7.639094     -0.599465      4.372465
  C      -7.405356      0.742582      4.074123
  N      -6.301082      1.410326      4.402880
  C      -5.320508      0.762107      5.086368
  C      -5.492763     -0.598814      5.457326
  C      -6.599240     -4.399620      8.899304
  H      -9.782876     -1.131410      6.635550
  H     -11.268735     -0.258836      7.122339
  H     -10.657783     -0.090764      5.467793
  H      -8.036956     -0.188843      7.463093
  H      -6.086589      0.106405      8.552221
  H      -4.412468      1.636182      9.616151
  H      -7.409792      7.146550      7.503887
  H      -8.534444      5.799345      7.219581
  H      -8.310851      4.953487      4.957645
  H      -6.838501      3.767655      3.319729
  H      -4.762473      5.993841      7.214536
  H      -8.558131      3.483154      7.588724
  H      -1.806452     -5.564455      7.699039
  H      -2.534607     -4.048352      8.316420
  H      -3.575704     -5.416377      7.892972
  H      -1.365825     -5.543457      5.574540
  H      -0.038088     -5.484841      3.713198
  H       0.153115     -5.073444      1.257974
  H      -2.882916     -2.099158     -0.452971
  H      -4.660312     -1.992460     -0.669431
  H      -5.900525     -0.135420      0.250349
  H      -5.955086      1.909122      1.706624
  H      -1.824472     -0.824705      1.557868
  H      -3.935469     -3.626428      3.690661
  H      -5.751530     -6.971626     13.895238
  H      -4.620312     -5.668541     13.470557
  H      -6.368599     -5.331127     13.512995
  H      -6.410321     -4.667267     11.379208
  H      -5.788038     -7.681973      9.285165
  H      -6.048336     -7.592599      6.796104
  H      -7.626124     -3.198857      4.896533
  H      -5.888861     -3.288542      5.155441
  H      -8.557259     -1.095825      4.057101
  H      -8.162342      1.319157      3.527990
  H      -4.706012     -1.146958      5.973309
  H      -6.767565     -3.481536      9.466775
  N      -2.248234      4.052209      2.802521
  N      -1.638281      4.640634      2.042375
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.539945585667
  N      -3.185705      4.587133      5.333911
  Mo     -3.268093      2.918360      4.080857
  N      -4.179543      1.479428      5.353201
  C      -3.227062      0.838295      6.244749
  C      -2.259831      1.892173      6.736314
  N      -1.589215      2.567253      5.578306
  C      -1.043209      3.893764      6.001676
  C      -2.200537      4.828674      6.348785
  C      -0.490686      1.671930      5.046412
  C      -0.664251      1.399958      3.547664
  N      -2.076096      1.401592      3.335792
  H      -1.838369      5.872934      6.345423
  H      -2.589645      4.634580      7.367529
  H      -0.488635      4.293791      5.142568
  H      -0.347174      3.767599      6.848871
  H      -0.185920      0.440535      3.281975
  H      -0.173645      2.192738      2.950396
  H      -0.554482      0.720699      5.589583
  H       0.484837      2.125471      5.271121
  H      -3.725375      0.397161      7.126635
  H      -2.681433      0.011771      5.742501
  H      -2.827961      2.648772      7.290096
  H      -1.493570      1.469854      7.408898
  C     -10.351670     -0.205502      6.513100
  C      -9.589506      1.035356      6.931284
  O     -10.077285      2.161722      6.805103
  N      -8.354391      0.785644      7.476732
  C      -7.449948      1.701150      8.029870
  C      -6.271105      1.182461      8.595608
  C      -5.338151      2.028045      9.185139
  C      -5.587096      3.394206      9.227522
  F      -4.635416      4.198378      9.771676
  C      -6.739787      3.949786      8.662196
  C      -6.980742      5.430319      8.674916
  O      -6.747660      6.111933      9.662544
  C      -7.476471      6.057002      7.366152
  C      -6.645530      5.562223      6.209662
  C      -7.227529      4.965998      5.079182
  C      -6.412859      4.303894      4.162572
  N      -5.085306      4.247072      4.304141
  C      -4.499489      4.885797      5.370424
  C      -5.254556      5.565655      6.335936
  C      -7.660808      3.087275      8.048433
  C      -2.671654     -4.851780      7.631658
  C      -2.867725     -4.296288      6.238235
  O      -3.682809     -3.403629      6.002440
  N      -2.081834     -4.876359      5.269852
  C      -2.018538     -4.583581      3.892521
  C      -0.865568     -4.995697      3.200125
  C      -0.740751     -4.764830      1.835641
  C      -1.763334     -4.104283      1.165186
  F      -1.618333     -3.928085     -0.176618
  C      -2.927871     -3.681275      1.814739
  C      -4.095506     -3.026266      1.129926
  O      -5.234403     -3.283396      1.497693
  C      -3.840317     -1.955206      0.067597
  C      -3.851372     -0.631478      0.799311
  C      -5.021637      0.147864      0.834297
  C      -5.060498      1.281328      1.642678
  N      -4.019421      1.644510      2.395243
  C      -2.868102      0.888759      2.376196
  C      -2.740034     -0.240746      1.552485
  C      -3.044100     -3.942036      3.191440
  C      -5.585770     -6.117953     13.240468
  C      -5.642597     -6.538539     11.785873
  O      -5.269094     -7.646648     11.405747
  N      -6.120393     -5.562296     10.936128
  C      -6.241652     -5.593325      9.536722
  C      -6.042060     -6.755791      8.767207
  C      -6.187206     -6.695388      7.383423
  C      -6.516017     -5.495881      6.764890
  F      -6.661582     -5.509495      5.416508
  C      -6.720347     -4.316967      7.497519
  C      -7.038567     -2.970690      6.923377
  O      -7.459399     -2.088955      7.674368
  C      -6.798721     -2.724071      5.448322
  C      -6.655970     -1.271358      5.090224
  C      -7.643322     -0.588197      4.371992
  C      -7.405829      0.752558      4.070757
  N      -6.299408      1.417484      4.397600
  C      -5.321669      0.768072      5.084419
  C      -5.497816     -0.591504      5.458408
  C      -6.585357     -4.403000      8.890630
  H      -9.774917     -1.132218      6.621596
  H     -11.259606     -0.271298      7.130061
  H     -10.670490     -0.090114      5.469399
  H      -8.038673     -0.190494      7.464847
  H      -6.088673      0.107179      8.554589
  H      -4.412591      1.640051      9.612154
  H      -7.412812      7.146815      7.496496
  H      -8.536061      5.798423      7.211564
  H      -8.309381      4.955133      4.948452
  H      -6.835048      3.772224      3.311392
  H      -4.764175      5.992628      7.212230
  H      -8.561736      3.481433      7.586874
  H      -1.830516     -5.551165      7.721780
  H      -2.526333     -4.014293      8.326573
  H      -3.594870     -5.369200      7.930499
  H      -1.388802     -5.542148      5.599332
  H      -0.061925     -5.504250      3.737282
  H       0.137486     -5.096551      1.281802
  H      -2.883075     -2.110442     -0.441675
  H      -4.660102     -1.999494     -0.660709
  H      -5.897600     -0.138275      0.254028
  H      -5.947929      1.911028      1.703438
  H      -1.823082     -0.830999      1.563885
  H      -3.948756     -3.623822      3.701850
  H      -5.780457     -6.994879     13.867994
  H      -4.569571     -5.759962     13.465993
  H      -6.295922     -5.318925     13.491421
  H      -6.381020     -4.680008     11.368192
  H      -5.776991     -7.688049      9.258354
  H      -6.051065     -7.587330      6.771240
  H      -7.637508     -3.187981      4.900670
  H      -5.898834     -3.277946      5.149956
  H      -8.563562     -1.082082      4.058689
  H      -8.160807      1.330504      3.523366
  H      -4.712314     -1.140846      5.974778
  H      -6.750011     -3.486841      9.462344
  N      -2.241013      4.052201      2.801286
  N      -1.629829      4.641831      2.042939
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.539986169779
  N      -3.186587      4.585838      5.328721
  Mo     -3.267627      2.918154      4.074736
  N      -4.179233      1.480430      5.349449
  C      -3.227220      0.840239      6.242035
  C      -2.259310      1.894529      6.731658
  N      -1.589006      2.567737      5.572522
  C      -1.041950      3.894890      5.993313
  C      -2.198806      4.830853      6.340298
  C      -0.491379      1.670414      5.042102
  C      -0.663412      1.398029      3.543261
  N      -2.074766      1.402904      3.329198
  H      -1.836999      5.875218      6.332526
  H      -2.585063      4.639971      7.360617
  H      -0.488179      4.293448      5.133045
  H      -0.344915      3.770141      6.839880
  H      -0.186519      0.437679      3.278520
  H      -0.170661      2.189669      2.946135
  H      -0.557648      0.719351      5.585415
  H       0.484696      2.122279      5.267970
  H      -3.725204      0.400368      7.124690
  H      -2.681633      0.012827      5.740928
  H      -2.827319      2.652066      7.283885
  H      -1.492948      1.473547      7.404873
  C     -10.344965     -0.205003      6.513226
  C      -9.582065      1.036153      6.929324
  O     -10.065690      2.163267      6.794299
  N      -8.351636      0.785523      7.484869
  C      -7.446322      1.701400      8.035335
  C      -6.267135      1.183326      8.600888
  C      -5.333644      2.029812      9.187914
  C      -5.582368      3.396138      9.228023
  F      -4.629636      4.201406      9.769504
  C      -6.735450      3.950971      8.663037
  C      -6.977090      5.431774      8.674657
  O      -6.744155      6.113914      9.661872
  C      -7.474428      6.056554      7.365523
  C      -6.644861      5.560156      6.208677
  C      -7.228302      4.963096      5.079243
  C      -6.414583      4.301786      4.161333
  N      -5.086572      4.246978      4.300327
  C      -4.500189      4.884954      5.366404
  C      -5.253838      5.564261      6.333283
  C      -7.657407      3.087602      8.052354
  C      -2.672688     -4.832016      7.641517
  C      -2.871631     -4.284281      6.245183
  O      -3.688133     -3.393876      6.005917
  N      -2.085397     -4.866988      5.278810
  C      -2.020602     -4.576082      3.901261
  C      -0.866491     -4.987553      3.210240
  C      -0.741013     -4.758632      1.845536
  C      -1.763828     -4.100482      1.173145
  F      -1.617227     -3.924762     -0.168582
  C      -2.930179     -3.679371      1.820803
  C      -4.099487     -3.030643      1.133056
  O      -5.237923     -3.290541      1.500425
  C      -3.846832     -1.959905      0.070162
  C      -3.856749     -0.635814      0.800662
  C      -5.026769      0.144011      0.836596
  C      -5.062914      1.279098      1.642805
  N      -4.019891      1.643027      2.392377
  C      -2.868792      0.886525      2.373169
  C      -2.744335     -0.244744      1.551527
  C      -3.047127     -3.938567      3.197853
  C      -5.606020     -6.139070     13.238668
  C      -5.650606     -6.551391     11.781426
  O      -5.267590     -7.655688     11.399389
  N      -6.125580     -5.573516     10.932297
  C      -6.239525     -5.600784      9.532022
  C      -6.032452     -6.760209      8.759884
  C      -6.171773     -6.695663      7.375761
  C      -6.501510     -5.495354      6.759158
  F      -6.639720     -5.506186      5.409907
  C      -6.712915     -4.319200      7.494291
  C      -7.033427     -2.971212      6.924427
  O      -7.451912     -2.091501      7.678944
  C      -6.799955     -2.721272      5.449481
  C      -6.658507     -1.268461      5.092279
  C      -7.646301     -0.584920      4.375522
  C      -7.408181      0.755471      4.072324
  N      -6.300493      1.419458      4.396662
  C      -5.322527      0.769852      5.083284
  C      -5.499329     -0.589033      5.458889
  C      -6.583517     -4.409722      8.887791
  H      -9.760249     -1.128336      6.603159
  H     -11.240502     -0.283304      7.146764
  H     -10.684017     -0.082260      5.476715
  H      -8.036721     -0.190785      7.474525
  H      -6.084622      0.107982      8.561790
  H      -4.407724      1.642452      9.614749
  H      -7.410736      7.146654      7.493897
  H      -8.534176      5.797330      7.212999
  H      -8.310342      4.951266      4.950154
  H      -6.837832      3.769905      3.310870
  H      -4.762320      5.991663      7.208685
  H      -8.559312      3.481162      7.591909
  H      -1.831945     -5.531632      7.732359
  H      -2.524168     -3.990204      8.330487
  H      -3.595163     -5.347002      7.946441
  H      -1.392225     -5.531599      5.610546
  H      -0.062755     -5.494822      3.748488
  H       0.138106     -5.090050      1.292847
  H      -2.890930     -2.115562     -0.441339
  H      -4.668478     -2.004408     -0.656181
  H      -5.904164     -0.142398      0.258648
  H      -5.949690      1.909694      1.704128
  H      -1.828046     -0.836183      1.562270
  H      -3.953679     -3.622474      3.706247
  H      -5.855987     -7.008564     13.857489
  H      -4.578171     -5.834651     13.488057
  H      -6.281880     -5.308276     13.480686
  H      -6.390004     -4.693063     11.365670
  H      -5.766777     -7.693092      9.249486
  H      -6.029889     -7.584961      6.761055
  H      -7.638755     -3.187026      4.903281
  H      -5.899765     -3.273217      5.148299
  H      -8.567397     -1.078121      4.063543
  H      -8.163988      1.333663      3.526473
  H      -4.713420     -1.138660      5.974325
  H      -6.753276     -3.495321      9.460860
  N      -2.241597      4.052811      2.795938
  N      -1.631584      4.645042      2.038586
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.540020001763
  N      -3.185468      4.582583      5.324667
  Mo     -3.267526      2.914787      4.071187
  N      -4.181410      1.479689      5.348122
  C      -3.230867      0.839202      6.241972
  C      -2.261003      1.892302      6.730013
  N      -1.590064      2.562871      5.569909
  C      -1.040954      3.889960      5.988781
  C      -2.196384      4.828219      6.334920
  C      -0.494285      1.662484      5.041314
  C      -0.664846      1.389363      3.542579
  N      -2.075766      1.398537      3.326672
  H      -1.832848      5.871959      6.324180
  H      -2.581824      4.640426      7.355996
  H      -0.486527      4.286714      5.128166
  H      -0.343818      3.765581      6.835307
  H      -0.190372      0.427437      3.279201
  H      -0.168827      2.179105      2.945367
  H      -0.563713      0.712052      5.585556
  H       0.482738      2.111903      5.268398
  H      -3.729286      0.401658      7.125398
  H      -2.686563      0.010145      5.742236
  H      -2.827907      2.651494      7.280971
  H      -1.495112      1.471430      7.403699
  C     -10.342661     -0.202882      6.511330
  C      -9.575234      1.038472      6.918701
  O     -10.052170      2.166694      6.769564
  N      -8.351091      0.786435      7.487058
  C      -7.445626      1.701819      8.037412
  C      -6.267805      1.182989      8.605425
  C      -5.335212      2.029012      9.194534
  C      -5.582458      3.395665      9.232612
  F      -4.629532      4.200835      9.774092
  C      -6.733475      3.951289      8.664456
  C      -6.974190      5.432867      8.674650
  O      -6.742192      6.115079      9.661988
  C      -7.470673      6.056440      7.364396
  C      -6.641770      5.558879      6.207244
  C      -7.226472      4.962650      5.077881
  C      -6.413924      4.301862      4.158683
  N      -5.085703      4.247344      4.296293
  C      -4.498642      4.883649      5.362694
  C      -5.250680      5.563178      6.330563
  C      -7.655898      3.088238      8.053715
  C      -2.673658     -4.820426      7.640847
  C      -2.871928     -4.275338      6.242993
  O      -3.691215     -3.388307      6.001337
  N      -2.080881     -4.854845      5.278779
  C      -2.015327     -4.563776      3.901314
  C      -0.856775     -4.966430      3.212550
  C      -0.730805     -4.737687      1.848068
  C      -1.757369     -4.087747      1.173339
  F      -1.609495     -3.911036     -0.168064
  C      -2.928165     -3.675320      1.818709
  C      -4.100715     -3.036136      1.127338
  O      -5.238366     -3.304901      1.490988
  C      -3.851964     -1.962211      0.066931
  C      -3.861908     -0.640116      0.800358
  C      -5.031868      0.140389      0.837653
  C      -5.066146      1.275830      1.643692
  N      -4.021769      1.638692      2.391876
  C      -2.871088      0.881123      2.372446
  C      -2.749327     -0.250321      1.550914
  C      -3.046052     -3.935601      3.195613
  C      -5.617193     -6.150046     13.242314
  C      -5.649723     -6.555012     11.782822
  O      -5.263069     -7.657991     11.400286
  N      -6.125655     -5.577432     10.934411
  C      -6.237784     -5.603625      9.533921
  C      -6.027764     -6.761803      8.760799
  C      -6.165739     -6.695779      7.376777
  C      -6.495948     -5.495285      6.760764
  F      -6.630973     -5.505145      5.411239
  C      -6.709728     -4.320203      7.496813
  C      -7.029194     -2.970129      6.929596
  O      -7.437746     -2.089066      7.687938
  C      -6.806265     -2.719535      5.453422
  C      -6.663770     -1.266821      5.096368
  C      -7.651848     -0.583078      4.380318
  C      -7.412523      0.756815      4.074760
  N      -6.303911      1.419693      4.397844
  C      -5.325682      0.770007      5.084054
  C      -5.503504     -0.588118      5.461102
  C      -6.582228     -4.412449      8.890407
  H      -9.755378     -1.125115      6.591376
  H     -11.229327     -0.284461      7.157179
  H     -10.695615     -0.078653      5.479580
  H      -8.039176     -0.190763      7.483027
  H      -6.085197      0.107457      8.567787
  H      -4.410609      1.640914      9.622987
  H      -7.406574      7.146625      7.491116
  H      -8.530523      5.797467      7.212679
  H      -8.308639      4.951282      4.949940
  H      -6.838056      3.771252      3.308073
  H      -4.758009      5.989882      7.205611
  H      -8.556829      3.482357      7.592227
  H      -1.834649     -5.522034      7.731926
  H      -2.521360     -3.976716      8.326517
  H      -3.596879     -5.332021      7.948915
  H      -1.387190     -5.518309      5.611684
  H      -0.050062     -5.467450      3.752251
  H       0.151769     -5.062944      1.297153
  H      -2.897270     -2.115796     -0.447447
  H      -4.675288     -2.004972     -0.657546
  H      -5.910039     -0.145042      0.260402
  H      -5.952481      1.906729      1.706407
  H      -1.833630     -0.842801      1.561037
  H      -3.956534     -3.627390      3.701658
  H      -5.932229     -7.006067     13.850822
  H      -4.579214     -5.910713     13.518051
  H      -6.249126     -5.282719     13.474323
  H      -6.393124     -4.698419     11.368649
  H      -5.761106     -7.694619      9.249996
  H      -6.021866     -7.583777      6.760632
  H      -7.648112     -3.184608      4.911387
  H      -5.908571     -3.273035      5.147067
  H      -8.573247     -1.075754      4.068252
  H      -8.169028      1.335048      3.529917
  H      -4.718074     -1.138074      5.977278
  H      -6.752740     -3.498235      9.463546
  N      -2.239891      4.047918      2.793034
  N      -1.629070      4.640610      2.036611
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.540043346354
  N      -3.186689      4.582588      5.319921
  Mo     -3.269134      2.913473      4.068419
  N      -4.182779      1.479983      5.347752
  C      -3.232032      0.840019      6.241807
  C      -2.261306      1.893145      6.728078
  N      -1.591121      2.562428      5.566726
  C      -1.041866      3.890035      5.983773
  C      -2.196867      4.829194      6.329223
  C      -0.495983      1.661145      5.038765
  C      -0.666917      1.386164      3.540514
  N      -2.077831      1.396288      3.325081
  H      -1.832486      5.872621      6.316269
  H      -2.581797      4.643547      7.350885
  H      -0.487301      4.285732      5.122781
  H      -0.344483      3.766624      6.830274
  H      -0.193347      0.423477      3.278306
  H      -0.170113      2.174615      2.942210
  H      -0.565582      0.711636      5.584407
  H       0.481340      2.110320      5.265375
  H      -3.730104      0.404193      7.126229
  H      -2.688748      0.009776      5.742825
  H      -2.827578      2.653052      7.278796
  H      -1.494947      1.472770      7.401478
  C     -10.332144     -0.207582      6.519978
  C      -9.564451      1.036382      6.918960
  O     -10.039476      2.163907      6.758683
  N      -8.342519      0.787621      7.493240
  C      -7.438439      1.705674      8.041152
  C      -6.259261      1.189801      8.608885
  C      -5.328228      2.038206      9.197320
  C      -5.577763      3.404406      9.233264
  F      -4.625774      4.212354      9.772290
  C      -6.729993      3.957088      8.664857
  C      -6.973153      5.438442      8.672082
  O      -6.741545      6.122898      9.657896
  C      -7.470864      6.058249      7.360700
  C      -6.642396      5.559070      6.203783
  C      -7.227792      4.960866      5.075774
  C      -6.415742      4.300088      4.156120
  N      -5.087257      4.247298      4.292316
  C      -4.499731      4.884261      5.358095
  C      -5.251220      5.564691      6.325863
  C      -7.651531      3.091583      8.056123
  C      -2.675148     -4.825358      7.636357
  C      -2.870881     -4.276008      6.239593
  O      -3.694220     -3.392745      5.998350
  N      -2.073072     -4.847203      5.276153
  C      -2.007398     -4.553104      3.899190
  C      -0.844264     -4.945245      3.212271
  C      -0.718169     -4.715395      1.848125
  C      -1.749269     -4.074169      1.171903
  F      -1.601535     -3.897113     -0.169367
  C      -2.923972     -3.670647      1.815940
  C      -4.099849     -3.039783      1.122011
  O      -5.236306     -3.317587      1.482550
  C      -3.855590     -1.962828      0.063486
  C      -3.865834     -0.642132      0.799494
  C      -5.035876      0.138461      0.837737
  C      -5.069608      1.273736      1.644253
  N      -4.024730      1.635874      2.392045
  C      -2.873870      0.878254      2.372103
  C      -2.753093     -0.252623      1.549718
  C      -3.042139     -3.932601      3.192556
  C      -5.634584     -6.162730     13.247414
  C      -5.663285     -6.563600     11.786735
  O      -5.271679     -7.664598     11.403218
  N      -6.136843     -5.584789     10.938714
  C      -6.245579     -5.609074      9.537916
  C      -6.035070     -6.766511      8.763787
  C      -6.169736     -6.698505      7.379621
  C      -6.497146     -5.496857      6.764272
  F      -6.628779     -5.504555      5.414439
  C      -6.710740     -4.322502      7.501278
  C      -7.024754     -2.970264      6.935379
  O      -7.426527     -2.087699      7.695549
  C      -6.806908     -2.720456      5.458131
  C      -6.664115     -1.267805      5.100118
  C      -7.652730     -0.585404      4.383253
  C      -7.414191      0.754526      4.076589
  N      -6.306160      1.418146      4.399646
  C      -5.326978      0.769616      5.085520
  C      -5.504075     -0.588254      5.463586
  C      -6.586696     -4.416565      8.895094
  H      -9.741761     -1.128270      6.595620
  H     -11.213296     -0.291249      7.173026
  H     -10.693078     -0.085166      5.490779
  H      -8.030102     -0.189443      7.495219
  H      -6.073955      0.114667      8.572754
  H      -4.402752      1.652161      9.625751
  H      -7.407957      7.148877      7.484400
  H      -8.530567      5.797647      7.210529
  H      -8.310116      4.948589      4.949260
  H      -6.840215      3.769040      3.305976
  H      -4.757914      5.992190      7.200164
  H      -8.553099      3.483574      7.593951
  H      -1.838114     -5.529597      7.725918
  H      -2.519713     -3.983336      8.323386
  H      -3.599858     -5.334594      7.943582
  H      -1.379104     -5.510824      5.608085
  H      -0.034142     -5.439610      3.753007
  H       0.167852     -5.033488      1.298557
  H      -2.901969     -2.113991     -0.453660
  H      -4.680498     -2.004732     -0.659219
  H      -5.914293     -0.146433      0.260577
  H      -5.956069      1.904209      1.708273
  H      -1.837247     -0.844904      1.558862
  H      -3.955805     -3.631927      3.697438
  H      -6.010466     -7.000371     13.847612
  H      -4.589450     -5.988287     13.543036
  H      -6.218831     -5.260863     13.472036
  H      -6.405528     -4.706634     11.373768
  H      -5.770371     -7.700050      9.252716
  H      -6.025591     -7.585541      6.762117
  H      -7.650030     -3.185256      4.918086
  H      -5.910577     -3.275450      5.149885
  H      -8.573323     -1.078918      4.070225
  H      -8.171315      1.331477      3.531174
  H      -4.718773     -1.137530      5.980802
  H      -6.756535     -3.502464      9.468592
  N      -2.242029      4.045277      2.789053
  N      -1.631117      4.637492      2.032301
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.540064491104
  N      -3.188788      4.585100      5.313058
  Mo     -3.272610      2.912382      4.066266
  N      -4.185276      1.481239      5.348788
  C      -3.234045      0.842746      6.243538
  C      -2.262871      1.896609      6.727373
  N      -1.593494      2.563922      5.564301
  C      -1.044559      3.892352      5.978671
  C      -2.199232      4.832369      6.322411
  C      -0.498500      1.662010      5.037431
  C      -0.669968      1.384630      3.539775
  N      -2.081020      1.394152      3.325353
  H      -1.833805      5.875430      6.307850
  H      -2.584779      4.648726      7.344238
  H      -0.489739      4.286462      5.117099
  H      -0.347150      3.770548      6.825436
  H      -0.196645      0.421443      3.278911
  H      -0.173220      2.171977      2.939992
  H      -0.567876      0.713510      5.584691
  H       0.478879      2.111407      5.263451
  H      -3.731970      0.409362      7.129236
  H      -2.691700      0.010977      5.746135
  H      -2.828575      2.657477      7.277537
  H      -1.495942      1.477195      7.400727
  C     -10.316374     -0.214117      6.532440
  C      -9.549104      1.033366      6.921027
  O     -10.022913      2.159490      6.747938
  N      -8.328770      0.789859      7.500728
  C      -7.427427      1.712535      8.045441
  C      -6.246587      1.202057      8.614501
  C      -5.318530      2.054938      9.201494
  C      -5.572622      3.420329      9.234008
  F      -4.623725      4.232965      9.771166
  C      -6.726644      3.967656      8.664096
  C      -6.974023      5.448311      8.666391
  O      -6.744625      6.136638      9.649996
  C      -7.473378      6.062069      7.353063
  C      -6.644867      5.560874      6.196990
  C      -7.230582      4.959257      5.071005
  C      -6.418678      4.297781      4.151740
  N      -5.089925      4.247526      4.286530
  C      -4.501999      4.886662      5.350954
  C      -5.253595      5.568469      6.317899
  C      -7.645189      3.097665      8.056987
  C      -2.685547     -4.834814      7.632345
  C      -2.875921     -4.279367      6.237184
  O      -3.699354     -3.396121      5.996372
  N      -2.069880     -4.841775      5.275652
  C      -2.001247     -4.543979      3.899400
  C      -0.831999     -4.925234      3.217041
  C      -0.702818     -4.694214      1.853423
  C      -1.737103     -4.061956      1.173573
  F      -1.586899     -3.885482     -0.167404
  C      -2.916839     -3.667005      1.813859
  C      -4.094690     -3.044125      1.115253
  O      -5.230376     -3.332715      1.469306
  C      -3.853730     -1.964095      0.059100
  C      -3.865477     -0.644746      0.797838
  C      -5.036524      0.134397      0.836384
  C      -5.072351      1.268768      1.644242
  N      -4.028574      1.631104      2.393292
  C      -2.876531      0.875120      2.373007
  C      -2.753525     -0.254242      1.548834
  C      -3.038135     -3.930506      3.189864
  C      -5.640598     -6.184968     13.247791
  C      -5.666015     -6.577739     11.784900
  O      -5.281574     -7.680244     11.398299
  N      -6.137315     -5.595049     10.940284
  C      -6.250668     -5.616436      9.539867
  C      -6.050934     -6.774416      8.763611
  C      -6.189658     -6.703769      7.380106
  C      -6.511250     -5.499116      6.767420
  F      -6.648732     -5.504300      5.418268
  C      -6.713675     -4.324199      7.506568
  C      -7.018995     -2.968616      6.943409
  O      -7.407344     -2.082979      7.707042
  C      -6.809787     -2.719977      5.464419
  C      -6.665726     -1.267697      5.104871
  C      -7.654380     -0.586697      4.386383
  C      -7.416582      0.753323      4.079331
  N      -6.309170      1.417631      4.402504
  C      -5.329363      0.770140      5.088308
  C      -5.506149     -0.587389      5.467628
  C      -6.585350     -4.420599      8.899842
  H      -9.723746     -1.133505      6.608156
  H     -11.193752     -0.296946      7.190729
  H     -10.682533     -0.096553      5.504662
  H      -8.014616     -0.186616      7.510212
  H      -6.057196      0.127518      8.581497
  H      -4.391955      1.672761      9.630960
  H      -7.413085      7.153318      7.472451
  H      -8.532588      5.798500      7.204492
  H      -8.313072      4.945278      4.946088
  H      -6.843144      3.765006      3.302641
  H      -4.759941      5.997861      7.191083
  H      -8.547294      3.485606      7.592444
  H      -1.849729     -5.540657      7.721765
  H      -2.530264     -3.995647      8.322944
  H      -3.611997     -5.343469      7.935088
  H      -1.377804     -5.507588      5.606944
  H      -0.019552     -5.412375      3.760815
  H       0.187882     -5.004792      1.307160
  H      -2.900465     -2.112493     -0.459625
  H      -4.679381     -2.005518     -0.662646
  H      -5.914163     -0.150832      0.258161
  H      -5.959885      1.897604      1.708778
  H      -1.836342     -0.844382      1.557295
  H      -3.955705     -3.636779      3.691880
  H      -6.080793     -7.000006     13.836111
  H      -4.592656     -6.080762     13.564486
  H      -6.171503     -5.249611     13.467365
  H      -6.401633     -4.717001     11.378123
  H      -5.790764     -7.710179      9.250768
  H      -6.054003     -7.590715      6.760511
  H      -7.656787     -3.182700      4.928966
  H      -5.916794     -3.277982      5.151529
  H      -8.574513     -1.080733      4.072953
  H      -8.174242      1.329193      3.533565
  H      -4.721316     -1.136075      5.986119
  H      -6.746368     -3.505859      9.474825
  N      -2.246289      4.041457      2.784048
  N      -1.634836      4.631705      2.026217
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.540084632006
  N      -3.188971      4.586362      5.310952
  Mo     -3.272459      2.910961      4.067785
  N      -4.187241      1.482204      5.351259
  C      -3.236373      0.844114      6.246898
  C      -2.265232      1.897976      6.730501
  N      -1.594525      2.563940      5.567280
  C      -1.046421      3.892646      5.981176
  C      -2.201382      4.833163      6.322293
  C      -0.499029      1.661636      5.042099
  C      -0.670914      1.380327      3.545111
  N      -2.082095      1.388801      3.331385
  H      -1.834934      5.875891      6.308181
  H      -2.589375      4.650188      7.343357
  H      -0.490012      4.285993      5.120260
  H      -0.350449      3.771461      6.829267
  H      -0.197878      0.416244      3.286906
  H      -0.173997      2.165808      2.943143
  H      -0.567465      0.714470      5.591791
  H       0.478045      2.112311      5.266746
  H      -3.735449      0.412239      7.132764
  H      -2.694699      0.011298      5.750814
  H      -2.830714      2.659540      7.280060
  H      -1.498878      1.478448      7.404491
  C     -10.312466     -0.222241      6.547661
  C      -9.547728      1.029184      6.928202
  O     -10.026476      2.153075      6.754245
  N      -8.324571      0.791760      7.504522
  C      -7.425287      1.718972      8.045520
  C      -6.242248      1.213260      8.613902
  C      -5.316007      2.069839      9.198745
  C      -5.574029      3.434486      9.228954
  F      -4.627395      4.250879      9.763978
  C      -6.729896      3.977370      8.658184
  C      -6.979785      5.457432      8.655365
  O      -6.752818      6.149521      9.636960
  C      -7.477963      6.066556      7.339604
  C      -6.646786      5.564400      6.185872
  C      -7.230160      4.961110      5.059629
  C      -6.416381      4.298416      4.142910
  N      -5.088034      4.248137      4.280786
  C      -4.501791      4.888879      5.345421
  C      -5.255673      5.572822      6.309265
  C      -7.646684      3.103531      8.053798
  C      -2.689088     -4.849092      7.625405
  C      -2.876858     -4.287383      6.232469
  O      -3.704906     -3.408016      5.992833
  N      -2.063230     -4.839422      5.271576
  C      -1.994334     -4.538132      3.895850
  C      -0.821109     -4.910519      3.215615
  C      -0.691000     -4.677772      1.852313
  C      -1.728645     -4.052163      1.171347
  F      -1.578145     -3.874768     -0.169416
  C      -2.911204     -3.663863      1.810390
  C      -4.090613     -3.045072      1.109984
  O      -5.225428     -3.339101      1.461843
  C      -3.851789     -1.962958      0.055555
  C      -3.863476     -0.644778      0.796887
  C      -5.034345      0.134172      0.835655
  C      -5.071046      1.267191      1.645282
  N      -4.028549      1.627635      2.396760
  C      -2.876319      0.871574      2.377009
  C      -2.751987     -0.255374      1.549552
  C      -3.033414     -3.929061      3.185848
  C      -5.628343     -6.201424     13.247383
  C      -5.660637     -6.587225     11.782867
  O      -5.287851     -7.692483     11.392567
  N      -6.128135     -5.599298     10.942346
  C      -6.252036     -5.619063      9.542787
  C      -6.068473     -6.778780      8.765076
  C      -6.216738     -6.707069      7.382660
  C      -6.532858     -5.499589      6.772636
  F      -6.681831     -5.503197      5.424787
  C      -6.719182     -4.322978      7.513327
  C      -7.016914     -2.965376      6.951464
  O      -7.394132     -2.076622      7.717077
  C      -6.812862     -2.718961      5.470905
  C      -6.667190     -1.267221      5.109246
  C      -7.655757     -0.587236      4.389158
  C      -7.417546      0.752326      4.080615
  N      -6.310510      1.417125      4.403837
  C      -5.330747      0.770536      5.090389
  C      -5.507786     -0.586674      5.471047
  C      -6.580866     -4.420014      8.905603
  H      -9.715873     -1.139467      6.621339
  H     -11.185416     -0.307071      7.211519
  H     -10.684716     -0.107953      5.521810
  H      -8.006857     -0.183585      7.517408
  H      -6.049874      0.139189      8.582978
  H      -4.388116      1.690798      9.628196
  H      -7.420426      7.158287      7.456115
  H      -8.536400      5.800509      7.189709
  H      -8.312450      4.946790      4.932994
  H      -6.838840      3.765064      3.293143
  H      -4.763781      6.003499      7.182840
  H      -8.549510      3.487955      7.587767
  H      -1.861290     -5.564756      7.711408
  H      -2.521352     -4.013732      8.318009
  H      -3.620874     -5.346718      7.929659
  H      -1.371291     -5.506212      5.600959
  H      -0.006148     -5.391678      3.760906
  H       0.202921     -4.981610      1.307567
  H      -2.898793     -2.109813     -0.464300
  H      -4.678049     -2.003645     -0.665443
  H      -5.911257     -0.149900      0.255746
  H      -5.958528      1.896162      1.709533
  H      -1.834368     -0.844779      1.557216
  H      -3.952804     -3.639948      3.687349
  H      -6.168785     -6.965671     13.821317
  H      -4.583400     -6.216883     13.588413
  H      -6.059492     -5.215182     13.461911
  H      -6.383369     -4.720003     11.382914
  H      -5.812581     -7.716617      9.250538
  H      -6.093549     -7.595008      6.761886
  H      -7.663347     -3.179182      4.939083
  H      -5.922825     -3.280232      5.155296
  H      -8.575863     -1.081549      4.076163
  H      -8.174743      1.327358      3.533136
  H      -4.723608     -1.134928      5.991069
  H      -6.729400     -3.504108      9.482011
  N      -2.243272      4.036260      2.784549
  N      -1.629223      4.623375      2.026356
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.540101054303
  N      -3.190143      4.587878      5.309474
  Mo     -3.274767      2.909775      4.069574
  N      -4.188975      1.481517      5.353173
  C      -3.238516      0.844579      6.250200
  C      -2.267801      1.899170      6.733161
  N      -1.596672      2.564361      5.569698
  C      -1.048873      3.893443      5.982708
  C      -2.203887      4.834317      6.322177
  C      -0.500604      1.662133      5.045370
  C      -0.671609      1.381355      3.548141
  N      -2.082770      1.388340      3.333973
  H      -1.837127      5.876955      6.308854
  H      -2.593462      4.651302      7.342657
  H      -0.492103      4.285974      5.121617
  H      -0.353393      3.773057      6.831334
  H      -0.197719      0.417770      3.289689
  H      -0.175289      2.167503      2.946654
  H      -0.569671      0.714625      5.594389
  H       0.476217      2.112729      5.271034
  H      -3.738623      0.413882      7.136155
  H      -2.696620      0.011014      5.755645
  H      -2.833333      2.661092      7.282137
  H      -1.501623      1.480051      7.407695
  C     -10.306132     -0.224516      6.553373
  C      -9.544023      1.028791      6.932843
  O     -10.025543      2.151556      6.759606
  N      -8.319222      0.794483      7.507141
  C      -7.422368      1.724431      8.047748
  C      -6.239516      1.222141      8.619542
  C      -5.315542      2.081668      9.203542
  C      -5.576173      3.445882      9.230549
  F      -4.632432      4.264999      9.766326
  C      -6.732102      3.985372      8.656578
  C      -6.983997      5.464795      8.650124
  O      -6.758897      6.159695      9.630193
  C      -7.481492      6.070362      7.332563
  C      -6.649311      5.566168      6.180585
  C      -7.231759      4.960919      5.054930
  C      -6.417159      4.296701      4.140073
  N      -5.088904      4.246889      4.278924
  C      -4.503271      4.889675      5.342799
  C      -5.258323      5.574678      6.305031
  C      -7.645960      3.108670      8.052131
  C      -2.703639     -4.862248      7.619838
  C      -2.885538     -4.295258      6.228428
  O      -3.713064     -3.415532      5.987754
  N      -2.067400     -4.843857      5.269481
  C      -1.993605     -4.540106      3.894455
  C      -0.816966     -4.909443      3.218474
  C      -0.681646     -4.673983      1.855978
  C      -1.717638     -4.048900      1.172093
  F      -1.561797     -3.868557     -0.167748
  C      -2.903436     -3.663740      1.806926
  C      -4.081323     -3.045614      1.103273
  O      -5.216783     -3.341833      1.451025
  C      -3.841113     -1.962233      0.050772
  C      -3.855813     -0.644912      0.793725
  C      -5.028520      0.130955      0.832634
  C      -5.069144      1.262267      1.644322
  N      -4.028984      1.623824      2.398442
  C      -2.874982      0.870647      2.378327
  C      -2.746004     -0.254078      1.548390
  C      -3.030599     -3.931140      3.181426
  C      -5.605163     -6.209013     13.243298
  C      -5.646628     -6.592248     11.778400
  O      -5.285577     -7.700203     11.384813
  N      -6.112526     -5.600140     10.941767
  C      -6.250666     -5.619609      9.543490
  C      -6.084540     -6.781445      8.764984
  C      -6.244392     -6.709404      7.383864
  C      -6.555541     -5.499483      6.776069
  F      -6.716608     -5.502520      5.429618
  C      -6.725532     -4.320913      7.517678
  C      -7.019090     -2.962182      6.957045
  O      -7.390040     -2.071856      7.723829
  C      -6.818878     -2.717305      5.475704
  C      -6.670834     -1.266505      5.111675
  C      -7.657410     -0.586804      4.388576
  C      -7.417916      0.752233      4.079196
  N      -6.310826      1.416753      4.402921
  C      -5.332694      0.770212      5.091877
  C      -5.511446     -0.586329      5.474410
  C      -6.575194     -4.418131      8.908679
  H      -9.705162     -1.139366      6.621195
  H     -11.174236     -0.314907      7.222847
  H     -10.685443     -0.108977      5.530345
  H      -7.998918     -0.180018      7.520640
  H      -6.045665      0.148331      8.591551
  H      -4.387781      1.705148      9.635687
  H      -7.425107      7.162407      7.446794
  H      -8.539588      5.803148      7.182211
  H      -8.313961      4.946265      4.927541
  H      -6.838794      3.761502      3.291001
  H      -4.767160      6.007334      7.178058
  H      -8.548650      3.490407      7.583589
  H      -1.869701     -5.570404      7.708817
  H      -2.549733     -4.029504      8.318796
  H      -3.633032     -5.370544      7.913664
  H      -1.377682     -5.512704      5.599347
  H      -0.003403     -5.389688      3.766612
  H       0.215173     -4.974846      1.314395
  H      -2.886636     -2.107409     -0.466868
  H      -4.665787     -2.003375     -0.672003
  H      -5.903977     -0.154290      0.251103
  H      -5.958123      1.889318      1.707889
  H      -1.826526     -0.840534      1.555794
  H      -3.952191     -3.643717      3.679972
  H      -6.174932     -6.953830     13.814901
  H      -4.562883     -6.260590     13.587797
  H      -6.003474     -5.208769     13.456652
  H      -6.356577     -4.718664     11.384457
  H      -5.832260     -7.721120      9.248742
  H      -6.134303     -7.598822      6.762767
  H      -7.672524     -3.175500      4.947223
  H      -5.931156     -3.281112      5.158043
  H      -8.577842     -1.080617      4.075807
  H      -8.173807      1.327308      3.530015
  H      -4.728452     -1.134490      5.996241
  H      -6.710837     -3.500842      9.486052
  N      -2.245461      4.034216      2.785163
  N      -1.630479      4.620008      2.026791
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.540116778197
  N      -3.189430      4.585495      5.314200
  Mo     -3.275419      2.906424      4.075218
  N      -4.189745      1.477058      5.356459
  C      -3.239964      0.839639      6.253862
  C      -2.269642      1.893994      6.737959
  N      -1.597758      2.560239      5.575590
  C      -1.049869      3.888989      5.990174
  C      -2.204955      4.829904      6.329113
  C      -0.501364      1.658530      5.050728
  C      -0.671887      1.379748      3.553043
  N      -2.083147      1.385215      3.338739
  H      -1.838142      5.872539      6.318844
  H      -2.596536      4.644861      7.348453
  H      -0.492567      4.281916      5.129598
  H      -0.355168      3.767842      6.839280
  H      -0.196933      0.417004      3.293354
  H      -0.176532      2.167327      2.952634
  H      -0.570850      0.710098      5.598234
  H       0.475296      2.109018      5.277066
  H      -3.740953      0.408323      7.139068
  H      -2.697685      0.006427      5.759181
  H      -2.835314      2.655493      7.287260
  H      -1.503951      1.474172      7.412679
  C     -10.311474     -0.221151      6.549145
  C      -9.550257      1.031198      6.933440
  O     -10.033741      2.154084      6.766804
  N      -8.323649      0.795833      7.503598
  C      -7.427461      1.724896      8.046980
  C      -6.246864      1.221591      8.622746
  C      -5.323003      2.080578      9.207305
  C      -5.582171      3.445227      9.232838
  F      -4.638848      4.263364      9.770773
  C      -6.736131      3.985654      8.655606
  C      -6.986636      5.465157      8.648581
  O      -6.762353      6.160320      9.628678
  C      -7.482731      6.071040      7.330361
  C      -6.649719      5.565978      6.179542
  C      -7.230984      4.960428      5.053404
  C      -6.415410      4.294298      4.140805
  N      -5.087470      4.243024      4.282025
  C      -4.502679      4.887266      5.345624
  C      -5.258947      5.573185      6.305994
  C      -7.649058      3.109560      8.049138
  C      -2.703077     -4.867264      7.610478
  C      -2.886862     -4.300990      6.219179
  O      -3.715026     -3.421742      5.978604
  N      -2.068451     -4.849000      5.260086
  C      -1.993253     -4.544684      3.885373
  C      -0.817781     -4.917877      3.209277
  C      -0.680963     -4.680714      1.847124
  C      -1.714239     -4.050605      1.163872
  F      -1.556532     -3.867744     -0.175568
  C      -2.899343     -3.662929      1.798289
  C      -4.075434     -3.040773      1.095615
  O      -5.211694     -3.333102      1.444124
  C      -3.833212     -1.957076      0.044042
  C      -3.849776     -0.641016      0.788939
  C      -5.023443      0.133187      0.828815
  C      -5.066471      1.261875      1.643867
  N      -4.028069      1.622112      2.401079
  C      -2.873365      0.870203      2.379813
  C      -2.741178     -0.251287      1.546035
  C      -3.027851     -3.931424      3.172473
  C      -5.590419     -6.194667     13.246748
  C      -5.633307     -6.580335     11.782541
  O      -5.275460     -7.689758     11.390297
  N      -6.099218     -5.588859     10.944953
  C      -6.244547     -5.611936      9.547359
  C      -6.082771     -6.775793      8.771051
  C      -6.249001     -6.707312      7.390388
  C      -6.561527     -5.498530      6.781073
  F      -6.727798     -5.504452      5.435214
  C      -6.728015     -4.318072      7.520573
  C      -7.025940     -2.961703      6.957558
  O      -7.400533     -2.071255      7.722448
  C      -6.824327     -2.718298      5.476356
  C      -6.674630     -1.268028      5.111675
  C      -7.659975     -0.586556      4.388733
  C      -7.418825      0.752219      4.080225
  N      -6.310938      1.415607      4.404353
  C      -5.334130      0.767273      5.093574
  C      -5.514487     -0.589374      5.475247
  C      -6.571607     -4.411934      8.911076
  H      -9.711235     -1.136118      6.619199
  H     -11.181957     -0.311375      7.215619
  H     -10.687647     -0.104733      5.525024
  H      -8.003025     -0.178564      7.514305
  H      -6.055086      0.147359      8.596016
  H      -4.396689      1.703450      9.642068
  H      -7.425767      7.163004      7.445123
  H      -8.540839      5.804632      7.178710
  H      -8.312967      4.946572      4.924084
  H      -6.836122      3.757267      3.292411
  H      -4.768912      6.007031      7.179092
  H      -8.550748      3.491899      7.579163
  H      -1.862757     -5.567543      7.701160
  H      -2.559688     -4.034486      8.311606
  H      -3.628468     -5.384966      7.900861
  H      -1.377411     -5.516372      5.590274
  H      -0.006493     -5.402184      3.757214
  H       0.215005     -4.983794      1.305375
  H      -2.877622     -2.101514     -0.471657
  H      -4.656709     -1.998394     -0.680075
  H      -5.897914     -0.151682      0.245631
  H      -5.955941      1.888329      1.707349
  H      -1.820855     -0.836405      1.552590
  H      -3.948433     -3.641330      3.671374
  H      -6.180601     -6.924373     13.817287
  H      -4.551389     -6.267702     13.596412
  H      -5.968112     -5.185289     13.454838
  H      -6.339611     -4.705645     11.386206
  H      -5.829163     -7.714573      9.255806
  H      -6.142261     -7.598790      6.771709
  H      -7.679188     -3.175524      4.948761
  H      -5.937135     -3.283048      5.158820
  H      -8.581394     -1.079106      4.076861
  H      -8.173774      1.329000      3.531648
  H      -4.731714     -1.138488      5.996355
  H      -6.704623     -3.493530      9.487292
  N      -2.244834      4.030818      2.791093
  N      -1.628400      4.615294      2.032954
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.540124434009
  N      -3.188503      4.583636      5.317553
  Mo     -3.275540      2.904483      4.078557
  N      -4.190269      1.474429      5.358193
  C      -3.241478      0.836556      6.256203
  C      -2.270985      1.890434      6.741023
  N      -1.598555      2.557031      5.579246
  C      -1.050002      3.885365      5.994700
  C      -2.204772      4.826812      6.333452
  C      -0.502427      1.655089      5.054130
  C      -0.671803      1.378370      3.555984
  N      -2.082965      1.383963      3.340681
  H      -1.837594      5.869310      6.324518
  H      -2.597260      4.641008      7.352305
  H      -0.492260      4.278280      5.134408
  H      -0.355728      3.763529      6.844017
  H      -0.196470      0.416079      3.295345
  H      -0.176264      2.166866      2.956904
  H      -0.573280      0.705951      5.600220
  H       0.474412      2.104565      5.281780
  H      -3.743115      0.405038      7.140929
  H      -2.699001      0.003395      5.761590
  H      -2.836718      2.651917      7.290296
  H      -1.505754      1.470164      7.415989
  C     -10.317710     -0.218348      6.546329
  C      -9.556336      1.033222      6.933048
  O     -10.039587      2.156541      6.768604
  N      -8.329086      0.796484      7.501269
  C      -7.432169      1.724240      8.045445
  C      -6.252685      1.219295      8.622185
  C      -5.328036      2.077085      9.207083
  C      -5.585214      3.442143      9.232146
  F      -4.640804      4.258908      9.770367
  C      -6.738024      3.984163      8.654135
  C      -6.987209      5.463985      8.647997
  O      -6.762214      6.158293      9.628510
  C      -7.482446      6.071390      7.329932
  C      -6.649017      5.566385      6.179415
  C      -7.229634      4.961396      5.052569
  C      -6.413660      4.294134      4.141151
  N      -5.085942      4.241231      4.284169
  C      -4.501732      4.886000      5.347761
  C      -5.258359      5.572652      6.307123
  C      -7.651778      3.109253      8.047281
  C      -2.703252     -4.865073      7.605869
  C      -2.887353     -4.300258      6.214001
  O      -3.717282     -3.423083      5.972061
  N      -2.069771     -4.850075      5.255141
  C      -1.994015     -4.546871      3.880349
  C      -0.819760     -4.923608      3.203952
  C      -0.682207     -4.686057      1.841993
  C      -1.713401     -4.052366      1.158973
  F      -1.554578     -3.868637     -0.180298
  C      -2.897852     -3.662300      1.793142
  C      -4.072741     -3.037893      1.090861
  O      -5.209636     -3.328305      1.439295
  C      -3.829073     -1.953672      0.039935
  C      -3.847131     -0.638572      0.786306
  C      -5.021411      0.134789      0.827062
  C      -5.065328      1.261988      1.644116
  N      -4.027417      1.621394      2.402468
  C      -2.872185      0.870266      2.380237
  C      -2.739068     -0.249506      1.544365
  C      -3.027133     -3.931144      3.167300
  C      -5.584780     -6.186409     13.250154
  C      -5.624576     -6.572368     11.785877
  O      -5.267033     -7.682353     11.394936
  N      -6.089405     -5.581530     10.946969
  C      -6.237575     -5.607264      9.549682
  C      -6.075976     -6.772099      8.774921
  C      -6.245350     -6.706052      7.394452
  C      -6.560039     -5.498553      6.783772
  F      -6.728679     -5.506709      5.438175
  C      -6.726594     -4.317147      7.521735
  C      -7.028145     -2.962116      6.957466
  O      -7.405181     -2.072017      7.721559
  C      -6.827400     -2.719088      5.476205
  C      -6.677015     -1.268877      5.111758
  C      -7.661912     -0.586149      4.389527
  C      -7.419484      0.752277      4.080588
  N      -6.310958      1.414730      4.404768
  C      -5.334969      0.765454      5.094342
  C      -5.516157     -0.591219      5.475438
  C      -6.567606     -4.408807      8.912065
  H      -9.716174     -1.132751      6.611942
  H     -11.185807     -0.311847      7.215499
  H     -10.697690     -0.099008      5.523941
  H      -8.009253     -0.178205      7.510444
  H      -6.062787      0.144709      8.595621
  H      -4.402514      1.698882      9.642637
  H      -7.424624      7.163180      7.445835
  H      -8.540679      5.805903      7.177589
  H      -8.311452      4.948510      4.921823
  H      -6.833938      3.756668      3.292865
  H      -4.768908      6.006776      7.180417
  H      -8.553110      3.492825      7.577625
  H      -1.856202     -5.556858      7.699136
  H      -2.571251     -4.031331      8.307929
  H      -3.624278     -5.392650      7.892643
  H      -1.377486     -5.515643      5.586445
  H      -0.010169     -5.411150      3.751554
  H       0.212747     -4.991713      1.299998
  H      -2.872792     -2.097513     -0.474493
  H      -4.651674     -1.994780     -0.685239
  H      -5.895602     -0.149804      0.243341
  H      -5.955122      1.887913      1.708370
  H      -1.818468     -0.834227      1.550118
  H      -3.947113     -3.639343      3.666264
  H      -6.201445     -6.898215     13.815551
  H      -4.551874     -6.288742     13.609916
  H      -5.936490     -5.166790     13.453812
  H      -6.328701     -4.697390     11.386882
  H      -5.820462     -7.709936      9.260532
  H      -6.139040     -7.598673      6.777367
  H      -7.683208     -3.175914      4.949669
  H      -5.940759     -3.284118      5.157698
  H      -8.583771     -1.078042      4.077834
  H      -8.173702      1.329921      3.531868
  H      -4.733359     -1.140819      5.996055
  H      -6.701043     -3.489810      9.487261
  N      -2.243908      4.029299      2.795174
  N      -1.626549      4.613543      2.037669
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.540128950361
  N      -3.187839      4.581942      5.319484
  Mo     -3.275961      2.902355      4.080884
  N      -4.190859      1.472157      5.359802
  C      -3.242690      0.833633      6.257818
  C      -2.271892      1.887034      6.743239
  N      -1.599416      2.554094      5.581811
  C      -1.050392      3.882151      5.997830
  C      -2.204835      4.824077      6.336306
  C      -0.503449      1.652174      5.056414
  C      -0.672233      1.376557      3.558107
  N      -2.083435      1.381823      3.342496
  H      -1.837179      5.866405      6.328268
  H      -2.598140      4.637878      7.354757
  H      -0.492228      4.274988      5.137785
  H      -0.356439      3.759819      6.847310
  H      -0.196316      0.414714      3.296873
  H      -0.176901      2.165757      2.959714
  H      -0.574751      0.702742      5.601939
  H       0.473485      2.101188      5.284683
  H      -3.744392      0.401694      7.142240
  H      -2.700059      0.000774      5.762767
  H      -2.837688      2.648401      7.292643
  H      -1.506859      1.466454      7.418195
  C     -10.320661     -0.216141      6.543611
  C      -9.557499      1.034697      6.929360
  O     -10.039539      2.158511      6.764647
  N      -8.331386      0.796597      7.499292
  C      -7.434313      1.723183      8.044819
  C      -6.256204      1.216877      8.623373
  C      -5.331664      2.073737      9.209735
  C      -5.587234      3.439131      9.234017
  F      -4.642410      4.254881      9.773162
  C      -6.738550      3.982440      8.654417
  C      -6.986932      5.462574      8.648780
  O      -6.761509      6.156135      9.629677
  C      -7.481801      6.070902      7.330829
  C      -6.648322      5.565819      6.180304
  C      -7.228780      4.961222      5.053158
  C      -6.412878      4.293293      4.142172
  N      -5.085215      4.239336      4.285904
  C      -4.501216      4.884562      5.349290
  C      -5.257661      5.571609      6.308390
  C      -7.652525      3.108404      8.046478
  C      -2.700052     -4.858351      7.603106
  C      -2.887778     -4.298147      6.209790
  O      -3.718004     -3.421466      5.967441
  N      -2.071593     -4.850029      5.250792
  C      -1.996326     -4.548342      3.875800
  C      -0.823512     -4.928321      3.198577
  C      -0.686017     -4.690906      1.836707
  C      -1.715795     -4.054480      1.154106
  F      -1.556736     -3.870017     -0.185049
  C      -2.899306     -3.662277      1.788605
  C      -4.072904     -3.035741      1.086634
  O      -5.210508     -3.324227      1.434559
  C      -3.826961     -1.951097      0.036429
  C      -3.845904     -0.636820      0.784018
  C      -5.020380      0.136519      0.825175
  C      -5.064750      1.262507      1.644007
  N      -4.027125      1.620650      2.403383
  C      -2.871837      0.869629      2.380637
  C      -2.738364     -0.248864      1.543236
  C      -3.028598     -3.930832      3.162932
  C      -5.587527     -6.179528     13.253939
  C      -5.620701     -6.565323     11.789430
  O      -5.258814     -7.674436     11.399931
  N      -6.085282     -5.575976     10.948785
  C      -6.231828     -5.603578      9.551390
  C      -6.064901     -6.768258      8.777590
  C      -6.233606     -6.703825      7.396928
  C      -6.552522     -5.498097      6.785047
  F      -6.719893     -5.507635      5.439300
  C      -6.724230     -4.316874      7.521995
  C      -7.030081     -2.963123      6.956664
  O      -7.410309     -2.073723      7.720052
  C      -6.830012     -2.720090      5.475357
  C      -6.679012     -1.269699      5.111688
  C      -7.663317     -0.586060      4.389659
  C      -7.419982      0.752248      4.080738
  N      -6.311171      1.413857      4.405615
  C      -5.335857      0.763818      5.095426
  C      -5.517702     -0.592865      5.475805
  C      -6.566104     -4.406966      8.912478
  H      -9.721403     -1.131688      6.613178
  H     -11.190794     -0.305935      7.210741
  H     -10.697988     -0.098578      5.520029
  H      -8.013242     -0.178608      7.509259
  H      -6.067466      0.142023      8.597066
  H      -4.407216      1.694791      9.646806
  H      -7.423217      7.162553      7.447335
  H      -8.540159      5.806105      7.178428
  H      -8.310518      4.949003      4.921735
  H      -6.833224      3.755690      3.294051
  H      -4.768315      6.005668      7.181763
  H      -8.552886      3.493007      7.575864
  H      -1.849241     -5.545366      7.697579
  H      -2.572509     -4.021926      8.302662
  H      -3.618013     -5.390342      7.891765
  H      -1.376979     -5.512587      5.583319
  H      -0.014984     -5.418444      3.745486
  H       0.207799     -4.998956      1.294160
  H      -2.869901     -2.095008     -0.476553
  H      -4.648406     -1.991338     -0.690085
  H      -5.894346     -0.147434      0.240804
  H      -5.954669      1.888105      1.709156
  H      -1.817934     -0.833895      1.548698
  H      -3.947870     -3.637473      3.662199
  H      -6.226035     -6.877184     13.812964
  H      -4.561219     -6.305412     13.624589
  H      -5.919161     -5.152514     13.453985
  H      -6.327448     -4.691999     11.387438
  H      -5.806014     -7.704793      9.263940
  H      -6.123372     -7.596611      6.780764
  H      -7.686589     -3.176368      4.949504
  H      -5.944022     -3.285431      5.155638
  H      -8.585205     -1.077514      4.077290
  H      -8.173554      1.330458      3.531747
  H      -4.734996     -1.142911      5.996126
  H      -6.703830     -3.488073      9.486857
  N      -2.243570      4.026869      2.797584
  N      -1.625494      4.610581      2.040289
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.540131161707
  N      -3.187682      4.582120      5.319854
  Mo     -3.276369      2.902585      4.081139
  N      -4.190675      1.471974      5.359822
  C      -3.242367      0.833259      6.257466
  C      -2.271475      1.886579      6.743077
  N      -1.599554      2.554030      5.581594
  C      -1.050351      3.881887      5.997831
  C      -2.204649      4.823840      6.336720
  C      -0.503712      1.652376      5.055564
  C      -0.672341      1.377754      3.557146
  N      -2.083572      1.382655      3.341583
  H      -1.836761      5.866088      6.328852
  H      -2.597895      4.637454      7.355168
  H      -0.492205      4.274882      5.137854
  H      -0.356277      3.759242      6.847170
  H      -0.195942      0.416322      3.295301
  H      -0.177327      2.167513      2.959236
  H      -0.575106      0.702677      5.600590
  H       0.473316      2.101050      5.284269
  H      -3.743632      0.400861      7.141882
  H      -2.699656      0.000734      5.761926
  H      -2.837385      2.647735      7.292715
  H      -1.506202      1.466046      7.417743
  C     -10.322231     -0.216293      6.544200
  C      -9.559295      1.034393      6.930965
  O     -10.040790      2.158377      6.765589
  N      -8.333005      0.795977      7.500357
  C      -7.434801      1.722048      8.044824
  C      -6.255801      1.214975      8.620783
  C      -5.330047      2.071128      9.206364
  C      -5.585093      3.436560      9.231867
  F      -4.638785      4.251684      9.769520
  C      -6.737156      3.980665      8.654554
  C      -6.985217      5.460970      8.649899
  O      -6.758837      6.153745      9.631116
  C      -7.481043      6.070216      7.332754
  C      -6.647893      5.565834      6.181640
  C      -7.228552      4.961340      5.054562
  C      -6.412958      4.293409      4.143321
  N      -5.085236      4.239153      4.286924
  C      -4.501072      4.884743      5.350002
  C      -5.257150      5.571906      6.309307
  C      -7.652641      3.107288      8.047872
  C      -2.697641     -4.853909      7.602451
  C      -2.885387     -4.294630      6.208695
  O      -3.716298     -3.418812      5.965719
  N      -2.070518     -4.848447      5.249600
  C      -1.996201     -4.547971      3.874367
  C      -0.824580     -4.929921      3.196138
  C      -0.688096     -4.693502      1.834078
  C      -1.717645     -4.056110      1.151967
  F      -1.559705     -3.872724     -0.187419
  C      -2.900065     -3.662069      1.787413
  C      -4.073482     -3.034991      1.085797
  O      -5.211176     -3.322459      1.434329
  C      -3.826891     -1.950317      0.035538
  C      -3.846314     -0.636084      0.783233
  C      -5.020980      0.137041      0.824659
  C      -5.065374      1.262861      1.643733
  N      -4.027522      1.621175      2.402719
  C      -2.871839      0.870656      2.379613
  C      -2.738756     -0.247940      1.542247
  C      -3.028430     -3.929726      3.162034
  C      -5.597361     -6.178426     13.257226
  C      -5.624586     -6.564114     11.792513
  O      -5.261273     -7.673170     11.404121
  N      -6.087251     -5.575075     10.950513
  C      -6.230803     -5.603139      9.552864
  C      -6.059828     -6.767413      8.779316
  C      -6.226311     -6.703300      7.398343
  C      -6.546944     -5.498415      6.785778
  F      -6.712438     -5.508326      5.439771
  C      -6.722158     -4.317538      7.522373
  C      -7.029077     -2.964137      6.956537
  O      -7.410669     -2.074991      7.719522
  C      -6.828878     -2.721106      5.475149
  C      -6.678203     -1.270471      5.111899
  C      -7.662843     -0.586953      4.390266
  C      -7.419869      0.751471      4.081267
  N      -6.311184      1.413131      4.406174
  C      -5.335499      0.763270      5.095623
  C      -5.516911     -0.593486      5.475791
  C      -6.566334     -4.407258      8.913164
  H      -9.723731     -1.132242      6.615659
  H     -11.194193     -0.305114      7.208952
  H     -10.696798     -0.099173      5.519506
  H      -8.015314     -0.179385      7.509747
  H      -6.067337      0.140125      8.593306
  H      -4.404913      1.691721      9.641605
  H      -7.422322      7.161820      7.449881
  H      -8.539487      5.805395      7.180920
  H      -8.310314      4.949088      4.923314
  H      -6.833612      3.756005      3.295237
  H      -4.767588      6.005709      7.182671
  H      -8.553484      3.492603      7.578700
  H      -1.842186     -5.534875      7.698819
  H      -2.578039     -4.016413      8.302026
  H      -3.612382     -5.392790      7.888652
  H      -1.374713     -5.509416      5.582849
  H      -0.016175     -5.421062      3.742331
  H       0.204689     -5.003310      1.290817
  H      -2.869561     -2.094291     -0.476887
  H      -4.647836     -1.990356     -0.691612
  H      -5.895020     -0.147000      0.240455
  H      -5.955600      1.887930      1.709686
  H      -1.818460     -0.833214      1.547579
  H      -3.947022     -3.635217      3.661877
  H      -6.239883     -6.874900     13.813210
  H      -4.573204     -6.306179     13.633010
  H      -5.928569     -5.150878     13.455369
  H      -6.331234     -4.691216     11.388461
  H      -5.799669     -7.703380      9.266076
  H      -6.113121     -7.595859      6.782369
  H      -7.685351     -3.177478      4.949232
  H      -5.942966     -3.286296      5.155078
  H      -8.584475     -1.078693      4.077581
  H      -8.173628      1.329453      3.532282
  H      -4.733914     -1.143364      5.995882
  H      -6.707056     -3.488524      9.487081
  N      -2.244335      4.027428      2.797661
  N      -1.626508      4.611193      2.040219
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.540131896325
  N      -3.188146      4.583117      5.319570
  Mo     -3.276454      2.903458      4.081008
  N      -4.190300      1.472872      5.359966
  C      -3.241752      0.834330      6.257489
  C      -2.271119      1.887944      6.743122
  N      -1.599488      2.555489      5.581508
  C      -1.050640      3.883501      5.997539
  C      -2.205108      4.825214      6.336336
  C      -0.503366      1.654150      5.055545
  C      -0.671892      1.379387      3.557203
  N      -2.083144      1.383638      3.341725
  H      -1.837300      5.867501      6.328110
  H      -2.598247      4.639036      7.354857
  H      -0.492503      4.276546      5.137577
  H      -0.356530      3.761071      6.846897
  H      -0.195017      0.418167      3.295407
  H      -0.177200      2.169319      2.959256
  H      -0.574381      0.704521      5.600745
  H       0.473542      2.103051      5.284333
  H      -3.742790      0.401790      7.141947
  H      -2.698817      0.001995      5.761883
  H      -2.837273      2.648960      7.292729
  H      -1.505655      1.467708      7.417744
  C     -10.321510     -0.216310      6.542842
  C      -9.558424      1.034324      6.929398
  O     -10.039404      2.158368      6.762983
  N      -8.332759      0.795881      7.500126
  C      -7.434643      1.722020      8.044652
  C      -6.255451      1.215124      8.620374
  C      -5.330035      2.071379      9.206422
  C      -5.585556      3.436709      9.232386
  F      -4.639668      4.252009      9.770502
  C      -6.737754      3.980648      8.655259
  C      -6.986134      5.460898      8.650716
  O      -6.759806      6.153561      9.632035
  C      -7.481696      6.070149      7.333561
  C      -6.648454      5.565760      6.182473
  C      -7.229149      4.961040      5.055594
  C      -6.413664      4.293340      4.144096
  N      -5.085874      4.239465      4.287283
  C      -4.501688      4.885230      5.350240
  C      -5.257647      5.572235      6.309827
  C      -7.652992      3.107162      8.048242
  C      -2.695916     -4.852309      7.603630
  C      -2.884465     -4.293730      6.209674
  O      -3.714730     -3.417218      5.967079
  N      -2.071157     -4.849089      5.250113
  C      -1.997830     -4.549505      3.874637
  C      -0.827417     -4.933597      3.195561
  C      -0.691889     -4.698579      1.833177
  C      -1.721175     -4.060249      1.151499
  F      -1.564690     -3.878860     -0.188263
  C      -2.902204     -3.663662      1.787993
  C      -4.074971     -3.034815      1.086780
  O      -5.212974     -3.321469      1.434788
  C      -3.826884     -1.950306      0.036666
  C      -3.846189     -0.635864      0.784016
  C      -5.020730      0.137402      0.825163
  C      -5.065005      1.263413      1.643981
  N      -4.027055      1.621908      2.402689
  C      -2.871307      0.871405      2.379896
  C      -2.738585     -0.247576      1.542931
  C      -3.029759     -3.930116      3.162884
  C      -5.598471     -6.179673     13.256995
  C      -5.625165     -6.564945     11.792199
  O      -5.263025     -7.674459     11.403976
  N      -6.086546     -5.575455     10.950044
  C      -6.230089     -5.603566      9.552439
  C      -6.058566     -6.767720      8.778786
  C      -6.225063     -6.703562      7.397848
  C      -6.546249     -5.498812      6.785334
  F      -6.712345     -5.508806      5.439439
  C      -6.721598     -4.317978      7.521996
  C      -7.028052     -2.964423      6.956129
  O      -7.409997     -2.075297      7.718962
  C      -6.826975     -2.721362      5.474774
  C      -6.676564     -1.270625      5.111601
  C      -7.661144     -0.587766      4.389268
  C      -7.418677      0.750813      4.080375
  N      -6.310504      1.412906      4.405850
  C      -5.334771      0.763610      5.095721
  C      -5.515777     -0.593131      5.475986
  C      -6.565891     -4.407697      8.912788
  H      -9.723883     -1.132707      6.616206
  H     -11.195008     -0.303719      7.205740
  H     -10.693656     -0.100033      5.517169
  H      -8.015425     -0.179580      7.510278
  H      -6.066391      0.140377      8.592557
  H      -4.404811      1.692160      9.641570
  H      -7.422888      7.161748      7.450585
  H      -8.540125      5.805377      7.181647
  H      -8.310947      4.948490      4.924626
  H      -6.834467      3.756113      3.295969
  H      -4.767933      6.005928      7.183150
  H      -8.553734      3.492368      7.578821
  H      -1.840669     -5.533585      7.699808
  H      -2.575301     -4.014142      8.302233
  H      -3.610669     -5.390570      7.890920
  H      -1.375364     -5.510067      5.583358
  H      -0.019101     -5.425403      3.741290
  H       0.199883     -5.010287      1.289337
  H      -2.869148     -2.094831     -0.474835
  H      -4.647040     -1.989859     -0.691389
  H      -5.894766     -0.146655      0.240951
  H      -5.955273      1.888395      1.710059
  H      -1.818504     -0.833195      1.548476
  H      -3.947424     -3.633671      3.663301
  H      -6.251165     -6.868721     13.810545
  H      -4.577389     -6.320438     13.636358
  H      -5.918138     -5.148417     13.454594
  H      -6.330190     -4.691497     11.387941
  H      -5.797904     -7.703567      9.265500
  H      -6.111516     -7.595961      6.781687
  H      -7.683073     -3.177747      4.948289
  H      -5.940886     -3.286421      5.155040
  H      -8.582327     -1.079928      4.075935
  H      -8.172534      1.328272      3.530986
  H      -4.732907     -1.142698      5.996566
  H      -6.706779     -3.488928      9.486617
  N      -2.244912      4.028397      2.797214
  N      -1.627402      4.612306      2.039627
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.540132846483
  N      -3.188371      4.584383      5.318210
  Mo     -3.276823      2.904383      4.079954
  N      -4.190443      1.474138      5.359369
  C      -3.241744      0.835829      6.256966
  C      -2.271230      1.889666      6.742379
  N      -1.599651      2.556883      5.580547
  C      -1.050814      3.884951      5.996199
  C      -2.205261      4.826628      6.334901
  C      -0.503430      1.655521      5.054825
  C      -0.671710      1.381016      3.556460
  N      -2.082929      1.384778      3.340919
  H      -1.837370      5.868894      6.326407
  H      -2.598347      4.640654      7.353479
  H      -0.492689      4.277855      5.136159
  H      -0.356627      3.762668      6.845533
  H      -0.194484      0.420014      3.294500
  H      -0.177237      2.171215      2.958707
  H      -0.574609      0.705832      5.599914
  H       0.473457      2.104256      5.284021
  H      -3.742725      0.403468      7.141555
  H      -2.698805      0.003415      5.761559
  H      -2.837451      2.650792      7.291767
  H      -1.505683      1.469702      7.417078
  C     -10.320472     -0.216819      6.543253
  C      -9.557246      1.033830      6.929334
  O     -10.038168      2.157835      6.762597
  N      -8.331838      0.795504      7.500761
  C      -7.433597      1.721856      8.044882
  C      -6.253947      1.215203      8.619779
  C      -5.328518      2.071575      9.205670
  C      -5.584598      3.436787      9.232342
  F      -4.638929      4.252261      9.770590
  C      -6.737254      3.980520      8.655948
  C      -6.985850      5.460691      8.651644
  O      -6.759772      6.153205      9.633143
  C      -7.481479      6.070050      7.334669
  C      -6.648504      5.565873      6.183307
  C      -7.229601      4.961211      5.056639
  C      -6.414475      4.293852      4.144588
  N      -5.086600      4.240278      4.287012
  C      -4.502011      4.885951      5.349806
  C      -5.257626      5.572605      6.309992
  C      -7.652456      3.106923      8.049034
  C      -2.696766     -4.850830      7.606113
  C      -2.885033     -4.292496      6.212020
  O      -3.714099     -3.414859      5.969346
  N      -2.072482     -4.849146      5.252525
  C      -1.999167     -4.550128      3.876897
  C      -0.828988     -4.935026      3.197905
  C      -0.693508     -4.700959      1.835311
  C      -1.722704     -4.062746      1.153356
  F      -1.566582     -3.882404     -0.186547
  C      -2.903307     -3.665093      1.789956
  C      -4.075591     -3.035689      1.088302
  O      -5.213805     -3.321427      1.436170
  C      -3.826302     -1.951690      0.038042
  C      -3.845688     -0.636754      0.784592
  C      -5.020368      0.136245      0.825323
  C      -5.064861      1.262732      1.643457
  N      -4.026950      1.622051      2.401767
  C      -2.870964      0.871884      2.379406
  C      -2.738102     -0.247723      1.543215
  C      -3.030829     -3.930523      3.164974
  C      -5.598942     -6.182897     13.255251
  C      -5.625890     -6.567782     11.790374
  O      -5.264651     -7.677409     11.401666
  N      -6.086118     -5.577373     10.948587
  C      -6.229855     -5.604700      9.551007
  C      -6.058637     -6.768492      8.776689
  C      -6.225318     -6.703572      7.395828
  C      -6.546503     -5.498464      6.783995
  F      -6.713142     -5.507841      5.438180
  C      -6.721324     -4.317929      7.521316
  C      -7.027240     -2.964027      6.956069
  O      -7.408571     -2.074961      7.719257
  C      -6.826300     -2.720699      5.474715
  C      -6.676082     -1.269946      5.111450
  C      -7.660618     -0.587668      4.388490
  C      -7.418472      0.750982      4.079550
  N      -6.310530      1.413367      4.405047
  C      -5.334748      0.764527      5.095248
  C      -5.515657     -0.592058      5.476094
  C      -6.565360     -4.408365      8.912039
  H      -9.723654     -1.133625      6.618337
  H     -11.195150     -0.302822      7.204737
  H     -10.690762     -0.101421      5.516798
  H      -8.014449     -0.179938      7.511101
  H      -6.064379      0.140571      8.591551
  H      -4.402927      1.692521      9.640218
  H      -7.422666      7.161654      7.451698
  H      -8.539935      5.805291      7.182857
  H      -8.311475      4.948404      4.926272
  H      -6.835639      3.756873      3.296469
  H      -4.767505      6.006060      7.183205
  H      -8.553448      3.491941      7.579922
  H      -1.839602     -5.529552      7.703375
  H      -2.579708     -4.012323      8.304895
  H      -3.610283     -5.392032      7.891881
  H      -1.376832     -5.510092      5.586120
  H      -0.020641     -5.426544      3.743835
  H       0.198157     -5.013236      1.291631
  H      -2.868111     -2.096790     -0.472480
  H      -4.645716     -1.991245     -0.690854
  H      -5.894328     -0.148304      0.241230
  H      -5.955306      1.887511      1.709244
  H      -1.817991     -0.833302      1.549123
  H      -3.948239     -3.633028      3.665252
  H      -6.250811     -6.872739     13.808817
  H      -4.577654     -6.322590     13.634416
  H      -5.919764     -5.152024     13.452952
  H      -6.329118     -4.693456     11.386941
  H      -5.798048     -7.704618      9.262907
  H      -6.111970     -7.595572      6.779045
  H      -7.682558     -3.176858      4.948294
  H      -5.940381     -3.285792      5.154627
  H      -8.581623     -1.080056      4.075022
  H      -8.172450      1.328024      3.529873
  H      -4.732982     -1.141380      5.997204
  H      -6.705832     -3.489776      9.486255
  N      -2.245705      4.029182      2.795678
  N      -1.628597      4.613142      2.037815
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655463-b5rZ/orca E -7468.540133405718
  N      -3.188787      4.585220      5.317558
  Mo     -3.277122      2.905194      4.079227
  N      -4.190198      1.474838      5.358865
  C      -3.241135      0.836802      6.256353
  C      -2.270851      1.890921      6.741526
  N      -1.599495      2.558168      5.579573
  C      -1.050830      3.886360      5.995044
  C      -2.205403      4.827771      6.333954
  C      -0.503159      1.656972      5.053817
  C      -0.671530      1.382672      3.555450
  N      -2.082768      1.385798      3.340168
  H      -1.837768      5.870126      6.325289
  H      -2.598182      4.641767      7.352637
  H      -0.492948      4.279352      5.134883
  H      -0.356434      3.764236      6.844235
  H      -0.193928      0.421921      3.293233
  H      -0.177512      2.173203      2.957764
  H      -0.574262      0.707187      5.598753
  H       0.473677      2.105769      5.283091
  H      -3.741943      0.404448      7.141055
  H      -2.698171      0.004414      5.760968
  H      -2.837136      2.651959      7.290925
  H      -1.505112      1.471169      7.416154
  C     -10.319758     -0.216667      6.541824
  C      -9.556800      1.033652      6.929411
  O     -10.037791      2.157729      6.763437
  N      -8.331429      0.795036      7.500843
  C      -7.433181      1.721256      8.045268
  C      -6.253386      1.214518      8.619744
  C      -5.327906      2.070756      9.205723
  C      -5.584192      3.435933      9.233079
  F      -4.638587      4.251313      9.771568
  C      -6.737059      3.979745      8.657145
  C      -6.985609      5.459864      8.653278
  O      -6.759603      6.152184      9.634943
  C      -7.481320      6.069497      7.336505
  C      -6.648774      5.565403      6.184829
  C      -7.230339      4.960628      5.058469
  C      -6.415516      4.293596      4.145905
  N      -5.087550      4.240517      4.287483
  C      -4.502510      4.886150      5.350081
  C      -5.257850      5.572371      6.310809
  C      -7.652224      3.106301      8.050023
  C      -2.694745     -4.850198      7.606842
  C      -2.882982     -4.291460      6.212922
  O      -3.711141     -3.412837      5.970677
  N      -2.071847     -4.849317      5.252929
  C      -1.999383     -4.550915      3.877109
  C      -0.830283     -4.937521      3.197248
  C      -0.695748     -4.704374      1.834355
  C      -1.724905     -4.065438      1.153018
  F      -1.570070     -3.886162     -0.187166
  C      -2.904353     -3.665986      1.790602
  C      -4.076490     -3.035475      1.089562
  O      -5.214748     -3.320007      1.438166
  C      -3.826672     -1.952018      0.038961
  C      -3.845888     -0.636721      0.784873
  C      -5.020623      0.136127      0.825592
  C      -5.065007      1.262928      1.643273
  N      -4.026936      1.622692      2.401131
  C      -2.870878      0.872616      2.378859
  C      -2.738115     -0.247313      1.543054
  C      -3.030927     -3.930343      3.165855
  C      -5.603696     -6.183332     13.255987
  C      -5.628740     -6.568028     11.791038
  O      -5.267821     -7.677898     11.402767
  N      -6.087467     -5.577341     10.948689
  C      -6.229968     -5.604618      9.550973
  C      -6.057276     -6.768236      8.776715
  C      -6.222692     -6.703318      7.395706
  C      -6.544054     -5.498327      6.783693
  F      -6.709381     -5.507743      5.437720
  C      -6.720276     -4.317940      7.520965
  C      -7.026602     -2.964289      6.955486
  O      -7.409325     -2.075486      7.718276
  C      -6.824457     -2.720910      5.474342
  C      -6.674854     -1.270135      5.110964
  C      -7.659606     -0.588314      4.387846
  C      -7.418005      0.750478      4.079132
  N      -6.310341      1.413367      4.404621
  C      -5.334330      0.764895      5.094832
  C      -5.514793     -0.591754      5.475761
  C      -6.565550     -4.408403      8.911826
  H      -9.723681     -1.133830      6.618237
  H     -11.196037     -0.302004      7.201228
  H     -10.687572     -0.101184      5.514460
  H      -8.013858     -0.180346      7.510559
  H      -6.063638      0.139939      8.591019
  H      -4.402143      1.691599      9.639838
  H      -7.422333      7.161087      7.453665
  H      -8.539853      5.804942      7.184796
  H      -8.312288      4.947499      4.928749
  H      -6.837002      3.756502      3.298004
  H      -4.767350      6.005841      7.183807
  H      -8.553401      3.491348      7.581257
  H      -1.837345     -5.528608      7.704146
  H      -2.578205     -4.011935      8.305996
  H      -3.608150     -5.391902      7.892076
  H      -1.376625     -5.510885      5.586188
  H      -0.021931     -5.429512      3.742738
  H       0.195128     -5.017883      1.290095
  H      -2.868317     -2.097571     -0.471144
  H      -4.645814     -1.991710     -0.690244
  H      -5.894688     -0.148748      0.241818
  H      -5.955440      1.887759      1.708917
  H      -1.817999     -0.832891      1.548935
  H      -3.947431     -3.631223      3.666832
  H      -6.259962     -6.870350     13.807912
  H      -4.583973     -6.327690     13.637556
  H      -5.920421     -5.151090     13.453086
  H      -6.330878     -4.693434     11.386832
  H      -5.796621     -7.704235      9.263151
  H      -6.108164     -7.595147      6.778898
  H      -7.680073     -3.177526      4.947245
  H      -5.937946     -3.285490      5.155006
  H      -8.580445     -1.081004      4.074394
  H      -8.172284      1.327219      3.529567
  H      -4.732024     -1.140857      5.996932
  H      -6.707095     -3.489949      9.485992
  N      -2.246705      4.030211      2.794583
  N      -1.630139      4.614366      2.036427
