121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.159788870054
  N      -3.015210      3.864832      5.125628
  Mo     -3.777674      2.760223      3.484288
  N      -4.458455      1.093901      4.682481
  C      -3.525628      0.193318      5.354372
  C      -2.329928      0.916812      5.952208
  N      -1.575562      1.627417      4.930316
  C      -0.844183      2.807948      5.364437
  C      -1.805916      3.856228      5.914756
  C      -0.818412      0.784468      4.013440
  C      -0.976356      1.351680      2.597893
  N      -2.369588      1.629471      2.366397
  H      -1.303232      4.841346      5.913341
  H      -2.044724      3.632040      6.971484
  H      -0.329959      3.212430      4.480195
  H      -0.065794      2.575314      6.120956
  H      -0.563256      0.650650      1.854104
  H      -0.404772      2.289085      2.499659
  H      -1.237486     -0.231159      4.035805
  H       0.248640      0.709497      4.304811
  H      -4.030917     -0.326744      6.184985
  H      -3.180480     -0.604483      4.665436
  H      -2.694464      1.646495      6.687660
  H      -1.700101      0.184545      6.503045
  C     -10.611060      0.860630      6.681617
  C      -9.487654      1.618142      7.358873
  O      -9.596504      2.813652      7.644801
  N      -8.372996      0.858564      7.620342
  C      -7.168279      1.254621      8.216465
  C      -6.133912      0.304580      8.304391
  C      -4.907570      0.646328      8.865269
  C      -4.707279      1.936229      9.342352
  F      -3.476028      2.255118      9.818882
  C      -5.709052      2.909905      9.266727
  C      -5.470222      4.326361      9.697628
  O      -4.833025      4.603205     10.702611
  C      -6.024535      5.421646      8.770429
  C      -5.740317      5.076356      7.330416
  C      -6.776723      4.799829      6.424055
  C      -6.460130      4.212528      5.200952
  N      -5.205077      3.921358      4.866662
  C      -4.174892      4.277017      5.684923
  C      -4.416766      4.869160      6.941652
  C      -6.941282      2.549217      8.701685
  C      -3.094086     -3.265184      8.475770
  C      -3.250552     -3.225543      6.971555
  O      -4.352050     -3.149339      6.427719
  N      -2.065978     -3.306350      6.273327
  C      -1.853035     -3.342281      4.883837
  C      -0.520736     -3.269492      4.438674
  C      -0.225326     -3.305983      3.081983
  C      -1.265149     -3.392034      2.164442
  F      -0.929448     -3.439892      0.845406
  C      -2.603695     -3.458965      2.562477
  C      -3.783178     -3.547339      1.627755
  O      -4.773649     -4.180391      1.962721
  C      -3.773566     -2.723417      0.339057
  C      -3.993400     -1.280747      0.741687
  C      -5.299732     -0.761281      0.809095
  C      -5.490735      0.491487      1.384328
  N      -4.480922      1.210958      1.879447
  C      -3.196748      0.752355      1.765843
  C      -2.925087     -0.504938      1.180992
  C      -2.881583     -3.448660      3.940109
  C      -4.880788     -4.790889     12.576005
  C      -4.984863     -5.259723     11.140649
  O      -4.165041     -6.031779     10.642818
  N      -6.060483     -4.752251     10.446236
  C      -6.371446     -4.963834      9.087532
  C      -6.022289     -6.144031      8.407375
  C      -6.359772     -6.291026      7.064652
  C      -7.016979     -5.264212      6.399843
  F      -7.342850     -5.461159      5.098278
  C      -7.369748     -4.070789      7.042859
  C      -7.939895     -2.860470      6.386985
  O      -8.521227     -2.022673      7.079461
  C      -7.719439     -2.628600      4.898759
  C      -7.385523     -1.187430      4.600440
  C      -8.337317     -0.280895      4.119626
  C      -7.904972      1.017073      3.845193
  N      -6.656471      1.453909      4.018750
  C      -5.725707      0.598390      4.522676
  C      -6.082070     -0.748383      4.809682
  C      -7.053671     -3.958673      8.405068
  H     -10.823654      1.343280      5.717644
  H     -10.383721     -0.198670      6.511871
  H     -11.513790      0.950148      7.301553
  H      -8.411991     -0.116567      7.305621
  H      -6.285287     -0.699823      7.906079
  H      -4.090241     -0.073908      8.914257
  H      -5.547507      6.361014      9.082215
  H      -7.108995      5.522328      8.937022
  H      -7.819973      4.950393      6.699388
  H      -7.230806      3.905936      4.494521
  H      -3.594644      5.087601      7.623988
  H      -7.742556      3.277170      8.620699
  H      -2.089918     -2.985330      8.821012
  H      -3.836544     -2.593560      8.923573
  H      -3.311466     -4.284603      8.831257
  H      -1.220875     -3.337112      6.836741
  H       0.291863     -3.187303      5.164011
  H       0.803949     -3.269577      2.725070
  H      -2.820405     -2.839130     -0.189857
  H      -4.596353     -3.086782     -0.288393
  H      -6.153497     -1.340161      0.458789
  H      -6.487649      0.918556      1.491928
  H      -1.905663     -0.886067      1.139941
  H      -3.917271     -3.508751      4.262289
  H      -4.899926     -5.670362     13.234026
  H      -3.907788     -4.299803     12.713838
  H      -5.679281     -4.100825     12.877274
  H      -6.610979     -4.039197     10.916319
  H      -5.489404     -6.933947      8.930148
  H      -6.116985     -7.205216      6.522744
  H      -8.648731     -2.930485      4.385626
  H      -6.924020     -3.284594      4.526450
  H      -9.372370     -0.576529      3.946013
  H      -8.613572      1.753525      3.447767
  H      -5.341336     -1.466342      5.157856
  H      -7.317284     -3.025522      8.906998
  N      -4.106775      4.017062      2.308421
  H      -4.741474      4.487047      1.658740
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.162980904614
  N      -3.035235      3.856230      5.103340
  Mo     -3.796458      2.732105      3.484167
  N      -4.435616      1.071625      4.694570
  C      -3.490983      0.200702      5.379694
  C      -2.307071      0.965627      5.944892
  N      -1.582345      1.669096      4.894116
  C      -0.848735      2.857558      5.309509
  C      -1.818942      3.873614      5.882897
  C      -0.820092      0.808197      3.990245
  C      -0.993075      1.349916      2.576175
  N      -2.395712      1.610344      2.362471
  H      -1.347090      4.871866      5.871651
  H      -2.038726      3.643316      6.940422
  H      -0.358273      3.270586      4.416714
  H      -0.057133      2.630166      6.049246
  H      -0.585571      0.643559      1.836868
  H      -0.434445      2.291128      2.456047
  H      -1.228251     -0.211005      4.034859
  H       0.245501      0.752592      4.280924
  H      -3.980978     -0.308966      6.225196
  H      -3.136101     -0.600214      4.702781
  H      -2.674064      1.701645      6.672310
  H      -1.651207      0.261374      6.493845
  C     -10.582299      0.850588      6.732769
  C      -9.454742      1.614864      7.393927
  O      -9.545253      2.821282      7.634908
  N      -8.345484      0.853808      7.679721
  C      -7.139320      1.264101      8.259545
  C      -6.096930      0.322399      8.358335
  C      -4.868587      0.684657      8.901402
  C      -4.674062      1.985854      9.351293
  F      -3.442516      2.323271      9.811477
  C      -5.685679      2.949005      9.269048
  C      -5.458128      4.373814      9.676581
  O      -4.812258      4.674106     10.666811
  C      -6.035642      5.449529      8.737378
  C      -5.758417      5.084233      7.302517
  C      -6.794302      4.781353      6.403847
  C      -6.478691      4.183285      5.184925
  N      -5.222229      3.895004      4.856743
  C      -4.196207      4.277159      5.663640
  C      -4.434442      4.888059      6.907200
  C      -6.918482      2.569023      8.719346
  C      -2.978349     -3.240273      8.521545
  C      -3.146651     -3.163141      7.020341
  O      -4.247188     -3.012937      6.488301
  N      -1.974676     -3.284247      6.306545
  C      -1.783353     -3.321483      4.913772
  C      -0.457891     -3.255090      4.446362
  C      -0.185134     -3.290757      3.084854
  C      -1.239852     -3.382183      2.184478
  F      -0.927236     -3.434218      0.860946
  C      -2.571365     -3.453705      2.605068
  C      -3.764744     -3.566508      1.691699
  O      -4.744900     -4.199761      2.051442
  C      -3.784777     -2.764017      0.387815
  C      -4.012012     -1.320788      0.774143
  C      -5.321431     -0.810756      0.856522
  C      -5.517424      0.443895      1.423392
  N      -4.504746      1.170735      1.903073
  C      -3.220936      0.722517      1.771187
  C      -2.944488     -0.530848      1.189258
  C      -2.827306     -3.430217      3.987137
  C      -4.966659     -4.905529     12.533793
  C      -5.061331     -5.327350     11.083706
  O      -4.223793     -6.059900     10.557299
  N      -6.147119     -4.819257     10.404176
  C      -6.452904     -5.003216      9.041330
  C      -6.098519     -6.170287      8.340271
  C      -6.428713     -6.293508      6.993377
  C      -7.079222     -5.253523      6.343538
  F      -7.390962     -5.420485      5.034172
  C      -7.434000     -4.071412      7.006415
  C      -7.984430     -2.848179      6.364161
  O      -8.547150     -2.000506      7.060010
  C      -7.755406     -2.607682      4.877421
  C      -7.390771     -1.171679      4.593596
  C      -8.320947     -0.240346      4.115113
  C      -7.864885      1.050190      3.842890
  N      -6.610541      1.459983      4.035936
  C      -5.703958      0.582778      4.539605
  C      -6.079536     -0.759230      4.810704
  C      -7.130744     -3.985174      8.374108
  H     -10.777831      1.302129      5.749658
  H     -10.369987     -0.217637      6.603898
  H     -11.489500      0.975464      7.339272
  H      -8.392110     -0.131120      7.399187
  H      -6.243974     -0.691824      7.983785
  H      -4.047222     -0.030149      8.963510
  H      -5.566587      6.399197      9.028215
  H      -7.119241      5.540497      8.911879
  H      -7.837944      4.925173      6.680430
  H      -7.246766      3.868011      4.480413
  H      -3.610533      5.128235      7.579592
  H      -7.729334      3.287011      8.638343
  H      -1.957576     -3.021346      8.861737
  H      -3.680394     -2.540163      8.990587
  H      -3.246034     -4.253916      8.859794
  H      -1.123916     -3.352896      6.858617
  H       0.367148     -3.176519      5.157959
  H       0.837973     -3.255159      2.711265
  H      -2.839276     -2.878426     -0.154776
  H      -4.614073     -3.144274     -0.220169
  H      -6.174669     -1.398415      0.521031
  H      -6.515354      0.866112      1.535963
  H      -1.922372     -0.902019      1.135586
  H      -3.856927     -3.499399      4.326727
  H      -4.965027     -5.807219     13.161133
  H      -4.004830     -4.397756     12.688546
  H      -5.780546     -4.244930     12.858879
  H      -6.709961     -4.128797     10.893100
  H      -5.570397     -6.970624      8.852041
  H      -6.184677     -7.198649      6.436985
  H      -8.688499     -2.885510      4.358776
  H      -6.972570     -3.276143      4.502173
  H      -9.362709     -0.510771      3.945532
  H      -8.560287      1.805356      3.460460
  H      -5.349513     -1.494864      5.144740
  H      -7.396625     -3.061566      8.891941
  N      -4.174252      3.962490      2.300180
  H      -4.826175      4.411233      1.650127
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.162881700232
  N      -3.031841      3.858890      5.111920
  Mo     -3.793828      2.737123      3.506021
  N      -4.376799      1.069384      4.706677
  C      -3.419941      0.215985      5.385178
  C      -2.250303      1.012705      5.930031
  N      -1.564209      1.729536      4.858262
  C      -0.828272      2.923210      5.269581
  C      -1.807082      3.895845      5.880638
  C      -0.798188      0.862250      3.952402
  C      -0.992879      1.395103      2.549342
  N      -2.407158      1.638992      2.363122
  H      -1.373553      4.909869      5.871758
  H      -2.006028      3.647704      6.936251
  H      -0.363919      3.355819      4.373121
  H      -0.021420      2.690844      5.986609
  H      -0.594704      0.694212      1.802196
  H      -0.450650      2.342596      2.414835
  H      -1.195078     -0.159931      4.010179
  H       0.265968      0.823774      4.241053
  H      -3.893507     -0.300970      6.234907
  H      -3.057594     -0.575395      4.703437
  H      -2.618860      1.739017      6.664660
  H      -1.562753      0.329137      6.458676
  C     -10.734585      1.068810      6.578358
  C      -9.565770      1.737605      7.268120
  O      -9.604346      2.922968      7.605640
  N      -8.477657      0.917492      7.470752
  C      -7.247186      1.245700      8.050520
  C      -6.228166      0.272147      8.051023
  C      -4.978959      0.559205      8.591538
  C      -4.737299      1.818317      9.134949
  F      -3.486751      2.088494      9.585010
  C      -5.724702      2.811183      9.151742
  C      -5.453672      4.200642      9.650978
  O      -4.786712      4.425323     10.644470
  C      -6.025445      5.343823      8.784494
  C      -5.754540      5.040966      7.337228
  C      -6.787445      4.748183      6.432591
  C      -6.472343      4.166116      5.205351
  N      -5.214141      3.883965      4.882638
  C      -4.193771      4.276067      5.686645
  C      -4.428788      4.872738      6.930196
  C      -6.979428      2.504738      8.605631
  C      -3.046571     -3.336979      8.561198
  C      -3.201715     -3.206801      7.063885
  O      -4.297381     -3.026531      6.530432
  N      -2.027617     -3.325900      6.351723
  C      -1.828450     -3.332353      4.958301
  C      -0.498444     -3.276138      4.500204
  C      -0.215345     -3.297368      3.140371
  C      -1.263956     -3.365001      2.230490
  F      -0.943464     -3.405396      0.909807
  C      -2.599552     -3.426078      2.640335
  C      -3.786111     -3.531791      1.717777
  O      -4.773577     -4.154871      2.070806
  C      -3.795447     -2.737771      0.403888
  C      -4.020991     -1.294527      0.781544
  C      -5.330096     -0.785823      0.877252
  C      -5.527949      0.464125      1.450979
  N      -4.509929      1.188076      1.926516
  C      -3.229199      0.746707      1.771632
  C      -2.951710     -0.497793      1.181143
  C      -2.866777     -3.412290      4.021695
  C      -4.873846     -4.999531     12.620434
  C      -4.977026     -5.387398     11.162297
  O      -4.167253     -6.140767     10.623088
  N      -6.045508     -4.832249     10.489234
  C      -6.354882     -4.991408      9.124986
  C      -6.035764     -6.164156      8.415137
  C      -6.378612     -6.274374      7.070380
  C      -7.012848     -5.218348      6.431041
  F      -7.351420     -5.377016      5.127296
  C      -7.333147     -4.029304      7.101712
  C      -7.878849     -2.800958      6.470515
  O      -8.406626     -1.934991      7.171504
  C      -7.704582     -2.579736      4.970398
  C      -7.335193     -1.152362      4.660017
  C      -8.263315     -0.211371      4.193062
  C      -7.803844      1.072007      3.891081
  N      -6.541424      1.467125      4.066932
  C      -5.642387      0.581059      4.560972
  C      -6.016105     -0.751922      4.841613
  C      -7.009262     -3.952136      8.466901
  H     -10.932188      1.602640      5.637371
  H     -10.566890      0.006458      6.364383
  H     -11.624032      1.180283      7.212741
  H      -8.566203     -0.042049      7.119351
  H      -6.411035     -0.707825      7.606176
  H      -4.178510     -0.183074      8.582639
  H      -5.544466      6.272134      9.120178
  H      -7.106731      5.434643      8.969850
  H      -7.831998      4.872269      6.714750
  H      -7.236069      3.858649      4.494145
  H      -3.604365      5.111467      7.602307
  H      -7.773535      3.245854      8.602208
  H      -2.025793     -3.144819      8.916776
  H      -3.744568     -2.644269      9.049446
  H      -3.329455     -4.357879      8.860550
  H      -1.181913     -3.430862      6.906301
  H       0.322890     -3.225042      5.218585
  H       0.811479     -3.275025      2.775294
  H      -2.849362     -2.859182     -0.135879
  H      -4.624608     -3.119491     -0.202729
  H      -6.184860     -1.375115      0.549222
  H      -6.525372      0.883590      1.570940
  H      -1.928472     -0.862439      1.112883
  H      -3.899910     -3.472344      4.352227
  H      -4.906647     -5.913726     13.228436
  H      -3.895216     -4.529965     12.789760
  H      -5.665654     -4.318061     12.956582
  H      -6.590528     -4.135515     10.989408
  H      -5.527996     -6.981585      8.920594
  H      -6.165001     -7.184899      6.510304
  H      -8.657439     -2.852777      4.487435
  H      -6.941973     -3.259189      4.575460
  H      -9.312608     -0.468707      4.056045
  H      -8.499928      1.830356      3.519365
  H      -5.281689     -1.486835      5.164635
  H      -7.252816     -3.027178      8.992810
  N      -4.233405      3.948880      2.332301
  H      -4.905542      4.381961      1.690816
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.164907514348
  N      -3.049509      3.855048      5.094892
  Mo     -3.798849      2.731000      3.492618
  N      -4.383412      1.061716      4.676867
  C      -3.438939      0.207138      5.368087
  C      -2.277319      1.009769      5.922447
  N      -1.592643      1.733206      4.848761
  C      -0.849835      2.925794      5.266063
  C      -1.830577      3.896225      5.875088
  C      -0.816080      0.857414      3.954250
  C      -0.999698      1.384303      2.549912
  N      -2.415438      1.631010      2.358651
  H      -1.407104      4.914960      5.866570
  H      -2.036995      3.649630      6.929463
  H      -0.381861      3.357900      4.371402
  H      -0.046084      2.683661      5.983366
  H      -0.603184      0.680482      1.804584
  H      -0.457205      2.331048      2.410813
  H      -1.215546     -0.162850      4.016809
  H       0.243420      0.821622      4.259745
  H      -3.925308     -0.312371      6.208467
  H      -3.068064     -0.583448      4.687232
  H      -2.652669      1.730005      6.657922
  H      -1.582758      0.330409      6.447900
  C     -10.539691      0.872219      6.708665
  C      -9.411103      1.633939      7.367281
  O      -9.490866      2.843928      7.591324
  N      -8.312047      0.864529      7.684154
  C      -7.108804      1.276309      8.268127
  C      -6.063648      0.337176      8.379141
  C      -4.838670      0.704765      8.925179
  C      -4.643499      2.012821      9.358267
  F      -3.413561      2.357545      9.814101
  C      -5.658235      2.972071      9.267087
  C      -5.441275      4.402271      9.661999
  O      -4.788981      4.722188     10.638285
  C      -6.052675      5.465227      8.719175
  C      -5.779099      5.094047      7.287282
  C      -6.805536      4.775215      6.384401
  C      -6.485709      4.177063      5.165008
  N      -5.225052      3.887884      4.853967
  C      -4.212533      4.293333      5.658346
  C      -4.451554      4.915121      6.887116
  C      -6.890884      2.583614      8.723901
  C      -3.218462     -3.294895      8.537025
  C      -3.342652     -3.206916      7.034674
  O      -4.429673     -3.056744      6.472783
  N      -2.151087     -3.327564      6.351800
  C      -1.916338     -3.342667      4.963720
  C      -0.575683     -3.288096      4.537228
  C      -0.259815     -3.315308      3.184591
  C      -1.286658     -3.377416      2.249462
  F      -0.935749     -3.414086      0.936987
  C      -2.631895     -3.435373      2.627780
  C      -3.797578     -3.536927      1.678163
  O      -4.789715     -4.166635      2.003834
  C      -3.787094     -2.732620      0.369149
  C      -4.019111     -1.293213      0.752993
  C      -5.327388     -0.781631      0.842953
  C      -5.528583      0.466019      1.420816
  N      -4.511636      1.185445      1.908109
  C      -3.232785      0.742321      1.755064
  C      -2.952904     -0.497798      1.160952
  C      -2.931003     -3.424055      4.002840
  C      -4.942450     -5.034178     12.577981
  C      -5.017034     -5.413963     11.116574
  O      -4.197281     -6.164007     10.588324
  N      -6.076508     -4.859784     10.426878
  C      -6.363030     -5.019869      9.057892
  C      -6.036066     -6.196167      8.357251
  C      -6.360589     -6.312843      7.008666
  C      -6.986084     -5.259834      6.355601
  F      -7.318553     -5.431808      5.052129
  C      -7.316583     -4.066948      7.017210
  C      -7.866981     -2.844605      6.379498
  O      -8.415541     -1.986105      7.073509
  C      -7.678544     -2.613609      4.880880
  C      -7.318386     -1.181966      4.577760
  C      -8.244776     -0.249526      4.089447
  C      -7.794526      1.037657      3.789155
  N      -6.538254      1.443845      3.989571
  C      -5.643309      0.567295      4.506230
  C      -6.006587     -0.766820      4.782693
  C      -7.008112     -3.983294      8.386526
  H     -10.715314      1.307134      5.714054
  H     -10.342061     -0.201412      6.605893
  H     -11.453889      1.022284      7.298460
  H      -8.365995     -0.126099      7.422114
  H      -6.205820     -0.681535      8.017510
  H      -4.022185     -0.014837      9.007710
  H      -5.596370      6.425309      8.994079
  H      -7.134982      5.540325      8.904951
  H      -7.851873      4.908982      6.656021
  H      -7.245825      3.868112      4.451254
  H      -3.629101      5.173902      7.554482
  H      -7.705534      3.296735      8.643220
  H      -2.207282     -3.083324      8.908529
  H      -3.932749     -2.596241      8.992239
  H      -3.497348     -4.310160      8.857114
  H      -1.319161     -3.425476      6.927935
  H       0.228483     -3.238840      5.274898
  H       0.775962     -3.300174      2.844281
  H      -2.833012     -2.849768     -0.157163
  H      -4.606538     -3.111816     -0.252047
  H      -6.181031     -1.367442      0.505059
  H      -6.525815      0.887684      1.530877
  H      -1.929031     -0.861036      1.092973
  H      -3.971310     -3.473859      4.308840
  H      -4.985145     -5.952051     13.179920
  H      -3.968072     -4.564132     12.769032
  H      -5.742121     -4.356413     12.902672
  H      -6.633510     -4.167569     10.920032
  H      -5.538654     -7.012992      8.873753
  H      -6.145344     -7.228851      6.458079
  H      -8.621490     -2.896161      4.384265
  H      -6.903384     -3.281780      4.494963
  H      -9.289393     -0.516799      3.933863
  H      -8.489775      1.785004      3.394702
  H      -5.266456     -1.489741      5.120605
  H      -7.260369     -3.057238      8.906271
  N      -4.252998      3.927909      2.313842
  H      -4.924320      4.351297      1.666280
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.165214168193
  N      -3.047737      3.825712      5.126120
  Mo     -3.794077      2.705043      3.518050
  N      -4.401776      1.038097      4.701310
  C      -3.465225      0.169627      5.396804
  C      -2.288941      0.948784      5.957517
  N      -1.598736      1.676045      4.889353
  C      -0.853931      2.863828      5.316206
  C      -1.832535      3.855860      5.914478
  C      -0.818793      0.806025      3.994311
  C      -1.002320      1.335138      2.581483
  N      -2.414647      1.592748      2.385741
  H      -1.396907      4.871604      5.911136
  H      -2.050630      3.611687      6.969175
  H      -0.376374      3.290606      4.423142
  H      -0.054135      2.612891      6.039615
  H      -0.609812      0.627713      1.834837
  H      -0.453318      2.279521      2.441171
  H      -1.217750     -0.215395      4.054512
  H       0.242466      0.770154      4.304046
  H      -3.961777     -0.343724      6.235340
  H      -3.102693     -0.625922      4.717766
  H      -2.658922      1.666268      6.698775
  H      -1.598287      0.256241      6.479987
  C     -10.530919      0.787579      6.711202
  C      -9.417215      1.586012      7.352623
  O      -9.520077      2.800274      7.544233
  N      -8.312506      0.839852      7.698043
  C      -7.119544      1.272705      8.290398
  C      -6.072931      0.340257      8.423601
  C      -4.855399      0.717532      8.978858
  C      -4.670639      2.028759      9.403155
  F      -3.446184      2.382979      9.868723
  C      -5.687656      2.982986      9.293088
  C      -5.473986      4.415782      9.681599
  O      -4.823422      4.737620     10.660803
  C      -6.060828      5.480089      8.726017
  C      -5.777619      5.107838      7.295206
  C      -6.802384      4.795428      6.388552
  C      -6.481764      4.185934      5.175969
  N      -5.222199      3.879649      4.871770
  C      -4.208054      4.280186      5.678762
  C      -4.448567      4.914201      6.905009
  C      -6.913157      2.585190      8.738069
  C      -2.874389     -3.252853      8.494669
  C      -3.062126     -3.156650      6.998101
  O      -4.163469     -2.957288      6.481643
  N      -1.907616     -3.312894      6.264586
  C      -1.742642     -3.339813      4.868658
  C      -0.427161     -3.261286      4.376018
  C      -0.180935     -3.277452      3.009495
  C      -1.253069     -3.356239      2.128568
  F      -0.970008     -3.371648      0.798633
  C      -2.575253     -3.443667      2.574994
  C      -3.783140     -3.552373      1.682374
  O      -4.764431     -4.174480      2.058200
  C      -3.813899     -2.758003      0.369301
  C      -4.033525     -1.314342      0.752265
  C      -5.338208     -0.794548      0.840866
  C      -5.531136      0.455703      1.417581
  N      -4.514662      1.164932      1.919094
  C      -3.236761      0.715327      1.769205
  C      -2.961814     -0.526009      1.164882
  C      -2.803718     -3.446184      3.962065
  C      -5.062366     -4.905039     12.568950
  C      -5.119146     -5.289362     11.107790
  O      -4.238532     -5.958054     10.567596
  N      -6.222494     -4.817335     10.427450
  C      -6.504442     -4.997309      9.059396
  C      -6.128205     -6.160321      8.361996
  C      -6.434475     -6.286058      7.010109
  C      -7.082455     -5.250977      6.349904
  F      -7.376498     -5.425196      5.037797
  C      -7.455604     -4.070089      7.007980
  C      -7.998137     -2.848115      6.363280
  O      -8.562430     -1.996857      7.054237
  C      -7.763451     -2.599206      4.875334
  C      -7.382420     -1.166683      4.601407
  C      -8.293165     -0.225659      4.104452
  C      -7.826969      1.058887      3.824437
  N      -6.566716      1.451109      4.028443
  C      -5.677676      0.564291      4.544611
  C      -6.067248     -0.766224      4.830571
  C      -7.178709     -3.984745      8.382045
  H     -10.712942      1.192394      5.705944
  H     -10.314320     -0.284902      6.636752
  H     -11.449288      0.937109      7.295226
  H      -8.349187     -0.155949      7.451427
  H      -6.208998     -0.683091      8.073125
  H      -4.037528      0.002255      9.075911
  H      -5.594399      6.434051      9.006712
  H      -7.144448      5.570477      8.899027
  H      -7.849155      4.936928      6.656145
  H      -7.244492      3.877719      4.463166
  H      -3.627767      5.169325      7.576365
  H      -7.728808      3.294409      8.641225
  H      -1.840836     -3.075498      8.820023
  H      -3.542274     -2.530913      8.980941
  H      -3.172256     -4.259990      8.828888
  H      -1.051490     -3.422877      6.801257
  H       0.411758     -3.190698      5.072036
  H       0.834541     -3.232240      2.616644
  H      -2.872947     -2.878838     -0.179938
  H      -4.649099     -3.142391     -0.227975
  H      -6.195250     -1.373750      0.498261
  H      -6.526002      0.884741      1.520341
  H      -1.939734     -0.896470      1.098084
  H      -3.826175     -3.530552      4.320115
  H      -5.022007     -5.823747     13.170031
  H      -4.129247     -4.354734     12.751564
  H      -5.913124     -4.297063     12.901900
  H      -6.820945     -4.162340     10.922667
  H      -5.604568     -6.958140      8.881915
  H      -6.177609     -7.191096      6.459423
  H      -8.695375     -2.868122      4.350360
  H      -6.981389     -3.268236      4.497914
  H      -9.337658     -0.484703      3.927701
  H      -8.506771      1.811591      3.411436
  H      -5.341486     -1.500048      5.184349
  H      -7.457883     -3.063326      8.896557
  N      -4.239279      3.903987      2.335939
  H      -4.903444      4.327208      1.683975
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.166404252946
  N      -3.046910      3.836641      5.116696
  Mo     -3.788069      2.707629      3.516136
  N      -4.375496      1.039602      4.701988
  C      -3.432068      0.182965      5.402203
  C      -2.258672      0.974997      5.950317
  N      -1.584696      1.705420      4.873745
  C      -0.844858      2.896879      5.298438
  C      -1.829566      3.877782      5.901875
  C      -0.798462      0.836995      3.981117
  C      -0.994023      1.354169      2.567038
  N      -2.409698      1.602003      2.379572
  H      -1.405891      4.897761      5.898360
  H      -2.042210      3.629665      6.956378
  H      -0.374418      3.328224      4.403888
  H      -0.041729      2.648930      6.017693
  H      -0.603736      0.644201      1.822448
  H      -0.452013      2.300586      2.415894
  H      -1.186543     -0.188114      4.049467
  H       0.263187      0.815005      4.287944
  H      -3.922867     -0.324485      6.247586
  H      -3.068493     -0.617408      4.729773
  H      -2.629151      1.691917      6.692735
  H      -1.556301      0.292278      6.467355
  C     -10.648686      0.961465      6.682692
  C      -9.494270      1.711324      7.311079
  O      -9.538819      2.930014      7.496037
  N      -8.416712      0.922018      7.645682
  C      -7.207288      1.315423      8.231376
  C      -6.182964      0.356242      8.353699
  C      -4.955381      0.699723      8.910024
  C      -4.739025      2.001773      9.347737
  F      -3.506207      2.321781      9.815274
  C      -5.733062      2.981084      9.247897
  C      -5.487552      4.404224      9.651820
  O      -4.834474      4.704254     10.636035
  C      -6.063810      5.486295      8.711371
  C      -5.779585      5.121732      7.279877
  C      -6.803634      4.804538      6.374140
  C      -6.482296      4.187307      5.165832
  N      -5.221822      3.881949      4.864620
  C      -4.208278      4.294702      5.666808
  C      -4.449609      4.933779      6.889529
  C      -6.967326      2.618342      8.688916
  C      -2.932027     -3.331109      8.517342
  C      -3.103215     -3.198922      7.021933
  O      -4.195974     -2.970330      6.499632
  N      -1.944870     -3.361684      6.295888
  C      -1.768338     -3.367156      4.901088
  C      -0.448122     -3.295525      4.420253
  C      -0.190587     -3.301875      3.055737
  C      -1.255718     -3.365035      2.165068
  F      -0.959044     -3.378985      0.838103
  C      -2.583128     -3.442507      2.599679
  C      -3.785993     -3.542364      1.698852
  O      -4.778241     -4.146526      2.074689
  C      -3.801925     -2.757352      0.379257
  C      -4.020200     -1.310948      0.750060
  C      -5.326068     -0.793843      0.836976
  C      -5.523053      0.455007      1.414373
  N      -4.508468      1.165321      1.917044
  C      -3.229172      0.722621      1.760913
  C      -2.949489     -0.517023      1.155969
  C      -2.822790     -3.453295      3.984847
  C      -4.956871     -5.033825     12.574632
  C      -5.032271     -5.390332     11.107302
  O      -4.175744     -6.076535     10.550829
  N      -6.129716     -4.882390     10.443517
  C      -6.426623     -5.037162      9.075516
  C      -6.084887     -6.200787      8.361594
  C      -6.409531     -6.305282      7.012202
  C      -7.046804     -5.251134      6.371969
  F      -7.362675     -5.404811      5.062488
  C      -7.386457     -4.069889      7.046420
  C      -7.922841     -2.836247      6.419698
  O      -8.444545     -1.971224      7.126953
  C      -7.735026     -2.597233      4.923673
  C      -7.353723     -1.168895      4.631825
  C      -8.268465     -0.228256      4.141779
  C      -7.803609      1.054291      3.850068
  N      -6.542307      1.447044      4.043689
  C      -5.650706      0.561274      4.554413
  C      -6.036033     -0.769662      4.844165
  C      -7.084894     -4.002043      8.416567
  H     -10.824276      1.371773      5.678527
  H     -10.481154     -0.119551      6.608932
  H     -11.552914      1.153370      7.276187
  H      -8.491901     -0.071593      7.397768
  H      -6.343807     -0.661130      7.994895
  H      -4.154718     -0.035278      9.000030
  H      -5.590621      6.433786      9.002548
  H      -7.147137      5.581138      8.883462
  H      -7.850741      4.940555      6.643097
  H      -7.245040      3.870814      4.456567
  H      -3.629620      5.195414      7.559132
  H      -7.766553      3.348136      8.600990
  H      -1.898872     -3.178680      8.856393
  H      -3.592628     -2.609486      9.012715
  H      -3.250033     -4.339740      8.826417
  H      -1.095888     -3.498891      6.837840
  H       0.385656     -3.241620      5.123924
  H       0.828616     -3.264614      2.671954
  H      -2.858727     -2.886856     -0.163231
  H      -4.635312     -3.142324     -0.220008
  H      -6.181568     -1.376534      0.496933
  H      -6.519513      0.880658      1.518132
  H      -1.926327     -0.883110      1.086876
  H      -3.848736     -3.533870      4.333730
  H      -4.939021     -5.963888     13.159093
  H      -4.007772     -4.513177     12.761666
  H      -5.788610     -4.408623     12.923258
  H      -6.710805     -4.223506     10.954062
  H      -5.573042     -7.015802      8.866800
  H      -6.177997     -7.209168      6.448605
  H      -8.685566     -2.860510      4.430522
  H      -6.970164     -3.274120      4.523755
  H      -9.315524     -0.485610      3.980473
  H      -8.487048      1.807485      3.444803
  H      -5.307529     -1.502223      5.193316
  H      -7.339653     -3.081147      8.944405
  N      -4.257031      3.894605      2.332240
  H      -4.927681      4.305510      1.678072
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.166803222424
  N      -3.053922      3.869282      5.097446
  Mo     -3.792473      2.729077      3.510440
  N      -4.351896      1.057675      4.693085
  C      -3.397695      0.213783      5.391837
  C      -2.230112      1.024246      5.925121
  N      -1.578249      1.763043      4.839540
  C      -0.842770      2.959168      5.261149
  C      -1.831564      3.925410      5.873736
  C      -0.787461      0.897301      3.946378
  C      -0.999138      1.401480      2.533864
  N      -2.419389      1.635640      2.362253
  H      -1.423188      4.950262      5.868005
  H      -2.033724      3.673047      6.928485
  H      -0.383079      3.396738      4.364202
  H      -0.034308      2.714711      5.972928
  H      -0.613450      0.688901      1.790895
  H      -0.466337      2.350331      2.369249
  H      -1.164847     -0.130709      4.024367
  H       0.274490      0.889837      4.246935
  H      -3.875777     -0.292096      6.243760
  H      -3.032935     -0.589349      4.722149
  H      -2.600821      1.736805      6.672051
  H      -1.511983      0.353588      6.431070
  C     -10.599035      0.907954      6.669719
  C      -9.451015      1.675471      7.288365
  O      -9.512358      2.892763      7.477144
  N      -8.357081      0.902523      7.605792
  C      -7.146468      1.309626      8.177165
  C      -6.106106      0.364504      8.268277
  C      -4.872365      0.721132      8.802511
  C      -4.670008      2.020399      9.256519
  F      -3.434139      2.354135      9.704708
  C      -5.683344      2.984095      9.193470
  C      -5.456983      4.402990      9.622749
  O      -4.787373      4.696318     10.597216
  C      -6.058864      5.491851      8.706533
  C      -5.781617      5.144549      7.270524
  C      -6.808590      4.816594      6.372081
  C      -6.489998      4.196494      5.164786
  N      -5.229444      3.898316      4.860252
  C      -4.214714      4.328524      5.651129
  C      -4.452458      4.973067      6.870074
  C      -6.920822      2.609325      8.650070
  C      -3.163361     -3.375997      8.553490
  C      -3.290428     -3.235137      7.055334
  O      -4.371342     -3.017826      6.505161
  N      -2.109943     -3.388571      6.361035
  C      -1.887631     -3.373736      4.971105
  C      -0.551280     -3.314464      4.533926
  C      -0.248361     -3.320191      3.178232
  C      -1.283651     -3.363837      2.251661
  F      -0.939089     -3.383879      0.936521
  C      -2.626903     -3.423311      2.641213
  C      -3.805386     -3.511768      1.705503
  O      -4.811044     -4.107531      2.056315
  C      -3.790832     -2.732716      0.381019
  C      -4.015903     -1.285936      0.741314
  C      -5.325069     -0.777082      0.831518
  C      -5.529457      0.467494      1.415062
  N      -4.516634      1.182946      1.913257
  C      -3.235376      0.752675      1.743654
  C      -2.949084     -0.483217      1.138057
  C      -2.911335     -3.437236      4.018913
  C      -4.942597     -5.153520     12.603450
  C      -5.012268     -5.485914     11.130265
  O      -4.172787     -6.192697     10.573643
  N      -6.089625     -4.939878     10.463324
  C      -6.376266     -5.070098      9.090383
  C      -6.054737     -6.234425      8.368586
  C      -6.375920     -6.322353      7.017372
  C      -6.995690     -5.253291      6.384098
  F      -7.320557     -5.396782      5.075759
  C      -7.319320     -4.071675      7.066867
  C      -7.856381     -2.832032      6.450010
  O      -8.388426     -1.977631      7.161766
  C      -7.690423     -2.591492      4.951409
  C      -7.318903     -1.162035      4.651452
  C      -8.239393     -0.226623      4.161526
  C      -7.779310      1.054663      3.855033
  N      -6.518888      1.452634      4.042646
  C      -5.624946      0.572603      4.554918
  C      -6.001581     -0.757651      4.849713
  C      -7.012019     -4.016763      8.437421
  H     -10.797526      1.321210      5.670782
  H     -10.412073     -0.169717      6.586477
  H     -11.498198      1.078082      7.277067
  H      -8.414738     -0.086674      7.346157
  H      -6.262597     -0.652978      7.905294
  H      -4.057035     -0.001369      8.864031
  H      -5.595631      6.441804      9.005146
  H      -7.141585      5.567846      8.890192
  H      -7.855035      4.938629      6.649365
  H      -7.254578      3.865540      4.464601
  H      -3.630684      5.244460      7.533253
  H      -7.734058      3.326541      8.588656
  H      -2.142232     -3.217835      8.924618
  H      -3.845516     -2.663171      9.033456
  H      -3.482462     -4.388438      8.845385
  H      -1.279048     -3.539699      6.927046
  H       0.259580     -3.279963      5.265067
  H       0.784189     -3.303032      2.828637
  H      -2.840027     -2.866917     -0.145680
  H      -4.615424     -3.118639     -0.229461
  H      -6.177651     -1.366707      0.497112
  H      -6.529357      0.883878      1.528546
  H      -1.923805     -0.840716      1.062458
  H      -3.948897     -3.497864      4.332853
  H      -4.961683     -6.092220     13.173823
  H      -3.979533     -4.666817     12.809356
  H      -5.758036     -4.507209     12.952004
  H      -6.662671     -4.277728     10.978755
  H      -5.561991     -7.064088      8.869468
  H      -6.161291     -7.227106      6.448291
  H      -8.645938     -2.859326      4.470878
  H      -6.928872     -3.264590      4.542253
  H      -9.286581     -0.487300      4.009920
  H      -8.467101      1.804789      3.452313
  H      -5.267320     -1.484390      5.190996
  H      -7.255347     -3.097281      8.972874
  N      -4.297816      3.899758      2.327083
  H      -4.978764      4.293890      1.671940
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.167197283882
  N      -3.057514      3.863679      5.118681
  Mo     -3.797726      2.725315      3.532727
  N      -4.360257      1.051396      4.707098
  C      -3.408753      0.209016      5.412261
  C      -2.239425      1.017634      5.944375
  N      -1.588532      1.755702      4.856492
  C      -0.848186      2.948999      5.278910
  C      -1.834058      3.918486      5.893523
  C      -0.800007      0.888242      3.961962
  C      -1.012553      1.391302      2.547350
  N      -2.432060      1.631088      2.377954
  H      -1.424495      4.943307      5.888769
  H      -2.035746      3.665053      6.948587
  H      -0.388693      3.386054      4.381371
  H      -0.039074      2.700122      5.989296
  H      -0.631845      0.675303      1.804664
  H      -0.475782      2.337745      2.379532
  H      -1.179170     -0.139219      4.041219
  H       0.262560      0.879579      4.261998
  H      -3.890323     -0.294108      6.264401
  H      -3.042629     -0.595794      4.746043
  H      -2.608593      1.730011      6.691942
  H      -1.520017      0.345999      6.449003
  C     -10.593688      0.920326      6.636500
  C      -9.443849      1.687139      7.252641
  O      -9.492206      2.909133      7.413698
  N      -8.366706      0.906579      7.605449
  C      -7.160098      1.308490      8.189569
  C      -6.129997      0.354596      8.297488
  C      -4.898321      0.703293      8.841229
  C      -4.688658      2.003320      9.289599
  F      -3.453314      2.329010      9.745615
  C      -5.692951      2.975727      9.213055
  C      -5.456540      4.393834      9.641503
  O      -4.795327      4.680742     10.624031
  C      -6.054000      5.490614      8.730915
  C      -5.778043      5.151934      7.292402
  C      -6.807080      4.827126      6.395528
  C      -6.492018      4.203860      5.189191
  N      -5.232815      3.899919      4.883986
  C      -4.215697      4.330042      5.671790
  C      -4.449619      4.978556      6.889766
  C      -6.928290      2.608906      8.658477
  C      -3.021403     -3.456177      8.526123
  C      -3.179631     -3.281766      7.034073
  O      -4.267471     -3.031679      6.511649
  N      -2.017222     -3.438139      6.311539
  C      -1.826795     -3.401624      4.917752
  C      -0.501407     -3.320119      4.452232
  C      -0.229331     -3.296715      3.090366
  C      -1.284817     -3.336118      2.186867
  F      -0.970703     -3.321823      0.863960
  C      -2.617723     -3.420757      2.605030
  C      -3.813967     -3.502724      1.692715
  O      -4.814665     -4.098887      2.057942
  C      -3.815497     -2.721946      0.369735
  C      -4.037061     -1.276084      0.737700
  C      -5.345500     -0.767302      0.837730
  C      -5.546291      0.474461      1.428977
  N      -4.531526      1.186079      1.928398
  C      -3.251279      0.756453      1.750824
  C      -2.967768     -0.476458      1.135569
  C      -2.871100     -3.462665      3.988024
  C      -5.002099     -5.050306     12.632078
  C      -5.055953     -5.396071     11.161335
  O      -4.191409     -6.078338     10.612272
  N      -6.145287     -4.886470     10.485424
  C      -6.420088     -5.037606      9.112042
  C      -6.076343     -6.206084      8.407528
  C      -6.381152     -6.313178      7.054010
  C      -7.004740     -5.258134      6.401351
  F      -7.309868     -5.420290      5.090468
  C      -7.347770     -4.071890      7.066337
  C      -7.881492     -2.841515      6.428434
  O      -8.413681     -1.975521      7.126416
  C      -7.687712     -2.612215      4.931952
  C      -7.315561     -1.184040      4.628361
  C      -8.230116     -0.260042      4.107185
  C      -7.771875      1.021803      3.802809
  N      -6.518496      1.429279      4.015353
  C      -5.629605      0.559420      4.554238
  C      -6.005231     -0.770119      4.855329
  C      -7.060016     -3.999351      8.439974
  H     -10.777134      1.315830      5.627708
  H     -10.417825     -0.160766      6.576701
  H     -11.497509      1.112198      7.230607
  H      -8.431460     -0.087257      7.361308
  H      -6.292630     -0.662974      7.937858
  H      -4.089614     -0.025641      8.912578
  H      -5.586900      6.436439      9.036550
  H      -7.136600      5.570148      8.914159
  H      -7.852843      4.950425      6.675026
  H      -7.259761      3.871489      4.493072
  H      -3.626205      5.248192      7.551799
  H      -7.733889      3.333164      8.583962
  H      -1.990178     -3.318723      8.876985
  H      -3.682953     -2.744909      9.036302
  H      -3.346670     -4.470856      8.804609
  H      -1.175416     -3.606493      6.856034
  H       0.325075     -3.286396      5.165681
  H       0.794470     -3.257253      2.717981
  H      -2.869560     -2.854211     -0.166809
  H      -4.646112     -3.107373     -0.233015
  H      -6.199993     -1.354583      0.503609
  H      -6.545670      0.890057      1.549785
  H      -1.943009     -0.835133      1.054733
  H      -3.900982     -3.545348      4.323360
  H      -4.996599     -5.984835     13.209627
  H      -4.054399     -4.534460     12.838237
  H      -5.837427     -4.425215     12.972160
  H      -6.737872     -4.234422     10.991470
  H      -5.578778     -7.023693      8.923073
  H      -6.148173     -7.220934      6.497203
  H      -8.633658     -2.886768      4.436353
  H      -6.916499     -3.285337      4.540997
  H      -9.271603     -0.529671      3.932263
  H      -8.454406      1.763787      3.376191
  H      -5.275264     -1.488730      5.226494
  H      -7.316338     -3.075123      8.961089
  N      -4.308474      3.895394      2.351073
  H      -4.988288      4.285757      1.693478
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.166759463414
  N      -3.058551      3.872276      5.076601
  Mo     -3.777211      2.697126      3.509510
  N      -4.371466      1.054290      4.709141
  C      -3.436847      0.213125      5.440144
  C      -2.264210      1.017861      5.972936
  N      -1.596749      1.738488      4.882442
  C      -0.858272      2.937503      5.295564
  C      -1.846844      3.935410      5.869321
  C      -0.796164      0.854123      4.016426
  C      -0.989868      1.325994      2.585203
  N      -2.405129      1.569818      2.393605
  H      -1.426446      4.956704      5.848954
  H      -2.068988      3.708199      6.927402
  H      -0.379084      3.351228      4.396741
  H      -0.062521      2.697599      6.026121
  H      -0.605449      0.588205      1.864964
  H      -0.443993      2.264911      2.400230
  H      -1.177718     -0.171448      4.111680
  H       0.263483      0.851307      4.331143
  H      -3.935558     -0.266753      6.297410
  H      -3.072096     -0.608336      4.794645
  H      -2.636549      1.741658      6.707319
  H      -1.553369      0.346959      6.494876
  C     -10.578996      0.860479      6.716364
  C      -9.433406      1.685362      7.261823
  O      -9.490803      2.916513      7.318362
  N      -8.357253      0.944382      7.691539
  C      -7.161452      1.401899      8.258910
  C      -6.120161      0.471035      8.432083
  C      -4.900409      0.867244      8.968998
  C      -4.713218      2.193389      9.342620
  F      -3.485937      2.562357      9.788816
  C      -5.728427      3.146775      9.199539
  C      -5.508473      4.587955      9.556078
  O      -4.866380      4.924281     10.536691
  C      -6.095065      5.643461      8.589985
  C      -5.798538      5.254869      7.166924
  C      -6.818390      4.901242      6.270879
  C      -6.491640      4.234247      5.091879
  N      -5.230184      3.916169      4.810368
  C      -4.219763      4.368205      5.595036
  C      -4.465536      5.060715      6.788175
  C      -6.953053      2.731299      8.653601
  C      -3.009123     -3.324068      8.617955
  C      -3.164517     -3.178230      7.121593
  O      -4.240249     -2.890533      6.592691
  N      -2.009974     -3.394602      6.403388
  C      -1.820931     -3.396477      5.009741
  C      -0.496049     -3.321394      4.542830
  C      -0.224930     -3.319870      3.180912
  C      -1.280792     -3.377073      2.279174
  F      -0.967925     -3.374715      0.955549
  C      -2.612569     -3.462084      2.698882
  C      -3.806402     -3.556128      1.786309
  O      -4.819324     -4.123909      2.166490
  C      -3.786328     -2.813522      0.442423
  C      -4.001056     -1.356563      0.773185
  C      -5.307428     -0.838672      0.841419
  C      -5.509349      0.415431      1.405891
  N      -4.501045      1.128642      1.915058
  C      -3.220457      0.691289      1.764552
  C      -2.932940     -0.555108      1.173510
  C      -2.865452     -3.482459      4.082323
  C      -4.779439     -5.362324     12.397915
  C      -4.935148     -5.643386     10.920666
  O      -4.121432     -6.316085     10.287799
  N      -6.052712     -5.083322     10.338193
  C      -6.414242     -5.172899      8.979223
  C      -6.158275     -6.326812      8.216124
  C      -6.537284     -6.369098      6.878097
  C      -7.146253     -5.264242      6.298483
  F      -7.521421     -5.363488      4.999581
  C      -7.401025     -4.090943      7.022866
  C      -7.905850     -2.813559      6.457726
  O      -8.354430     -1.948585      7.214536
  C      -7.773474     -2.538624      4.963705
  C      -7.379913     -1.111053      4.687254
  C      -8.290129     -0.160827      4.208207
  C      -7.813448      1.115801      3.913719
  N      -6.543343      1.490312      4.084924
  C      -5.655538      0.592489      4.581214
  C      -6.055136     -0.729210      4.888411
  C      -7.043080     -4.084566      8.381061
  H     -10.773495      1.171956      5.680954
  H     -10.392096     -0.219874      6.742497
  H     -11.481349      1.090239      7.299841
  H      -8.410221     -0.068851      7.525591
  H      -6.264708     -0.566039      8.126545
  H      -4.082221      0.155998      9.088138
  H      -5.633192      6.600257      8.868308
  H      -7.180612      5.729264      8.752833
  H      -7.866921      5.038093      6.533416
  H      -7.255390      3.874806      4.404141
  H      -3.649072      5.348820      7.451381
  H      -7.766534      3.438942      8.527768
  H      -1.972350     -3.216287      8.962831
  H      -3.641493     -2.576707      9.112571
  H      -3.370791     -4.319414      8.923341
  H      -1.172473     -3.571850      6.951379
  H       0.330089     -3.266937      5.255347
  H       0.797969     -3.278454      2.807107
  H      -2.833753     -2.966614     -0.077465
  H      -4.611996     -3.209468     -0.160659
  H      -6.159873     -1.426970      0.502883
  H      -6.507721      0.838652      1.499888
  H      -1.908883     -0.921720      1.116188
  H      -3.895782     -3.569009      4.418599
  H      -4.761361     -6.320844     12.934642
  H      -3.807857     -4.877506     12.564099
  H      -5.575558     -4.733606     12.816372
  H      -6.595298     -4.438427     10.905613
  H      -5.668739     -7.182658      8.673685
  H      -6.371098     -7.262301      6.275908
  H      -8.748145     -2.773672      4.504221
  H      -7.038794     -3.217164      4.513725
  H      -9.341036     -0.407904      4.054865
  H      -8.490392      1.878080      3.513555
  H      -5.331816     -1.468989      5.236678
  H      -7.227343     -3.169396      8.946872
  N      -4.271233      3.839138      2.292673
  H      -4.936254      4.207932      1.610006
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.167771232221
  N      -3.065232      3.880975      5.089599
  Mo     -3.792059      2.714895      3.521085
  N      -4.366066      1.056204      4.705495
  C      -3.419759      0.220218      5.426102
  C      -2.250435      1.032874      5.953885
  N      -1.596334      1.762932      4.861353
  C      -0.858342      2.960981      5.276444
  C      -1.845931      3.945053      5.869909
  C      -0.800141      0.887279      3.982143
  C      -1.008435      1.367441      2.557231
  N      -2.426710      1.605881      2.381059
  H      -1.432464      4.968545      5.854367
  H      -2.055218      3.706381      6.927615
  H      -0.390705      3.385432      4.376734
  H      -0.054942      2.718980      5.996487
  H      -0.627568      0.636027      1.829432
  H      -0.468164      2.309453      2.373633
  H      -1.176702     -0.140242      4.074040
  H       0.261723      0.886948      4.286512
  H      -3.907593     -0.268700      6.283518
  H      -3.052702     -0.595495      4.773865
  H      -2.621644      1.751112      6.694727
  H      -1.531399      0.365232      6.466059
  C     -10.555141      0.883915      6.672777
  C      -9.409384      1.687140      7.249590
  O      -9.466620      2.915013      7.354818
  N      -8.328302      0.932231      7.640995
  C      -7.128780      1.372925      8.212862
  C      -6.083532      0.439941      8.350598
  C      -4.860926      0.823919      8.890785
  C      -4.674901      2.139483      9.301182
  F      -3.445930      2.499056      9.749911
  C      -5.694471      3.093014      9.193932
  C      -5.479171      4.523647      9.590440
  O      -4.821045      4.837241     10.567535
  C      -6.073032      5.597926      8.651520
  C      -5.790313      5.228527      7.220941
  C      -6.817442      4.881639      6.330614
  C      -6.499415      4.226978      5.141921
  N      -5.239622      3.915744      4.846051
  C      -4.223800      4.365787      5.624556
  C      -4.460765      5.044744      6.826524
  C      -6.921613      2.689914      8.645709
  C      -3.049856     -3.399208      8.575592
  C      -3.198405     -3.231892      7.081402
  O      -4.276378     -2.955536      6.551624
  N      -2.037468     -3.424249      6.365970
  C      -1.839616     -3.397730      4.973366
  C      -0.511983     -3.313674      4.515548
  C      -0.232372     -3.296211      3.155380
  C      -1.282414     -3.343431      2.246154
  F      -0.958058     -3.332606      0.925409
  C      -2.617784     -3.431981      2.656309
  C      -3.809214     -3.521742      1.738588
  O      -4.820687     -4.094386      2.113638
  C      -3.797858     -2.764424      0.402367
  C      -4.020094     -1.312326      0.748109
  C      -5.329402     -0.803620      0.834043
  C      -5.534150      0.443035      1.414054
  N      -4.524531      1.158121      1.918027
  C      -3.243018      0.730398      1.749520
  C      -2.953668     -0.507581      1.144264
  C      -2.878171     -3.469353      4.038395
  C      -4.921972     -5.290937     12.538004
  C      -5.015174     -5.581826     11.057388
  O      -4.165986     -6.243588     10.460680
  N      -6.118323     -5.043307     10.428709
  C      -6.426318     -5.145955      9.057173
  C      -6.127689     -6.302195      8.313365
  C      -6.460413     -6.361487      6.963661
  C      -7.066963     -5.271264      6.354259
  F      -7.397733     -5.386699      5.044635
  C      -7.363255     -4.095647      7.058729
  C      -7.871583     -2.833211      6.463424
  O      -8.359307     -1.968186      7.194896
  C      -7.717911     -2.583580      4.966556
  C      -7.339383     -1.156216      4.666300
  C      -8.255328     -0.226941      4.157822
  C      -7.793183      1.053019      3.853031
  N      -6.533691      1.451203      4.045218
  C      -5.641534      0.573996      4.567433
  C      -6.023271     -0.751795      4.877888
  C      -7.048795     -4.071206      8.427946
  H     -10.756979      1.241671      5.653835
  H     -10.364339     -0.195843      6.648193
  H     -11.454615      1.083152      7.271502
  H      -8.377491     -0.071953      7.432076
  H      -6.229347     -0.589263      8.019114
  H      -4.040060      0.111832      8.984974
  H      -5.607676      6.549660      8.941125
  H      -7.156781      5.680881      8.826583
  H      -7.863831      5.012181      6.604178
  H      -7.268068      3.872223      4.457676
  H      -3.639031      5.329459      7.484452
  H      -7.737720      3.399121      8.545473
  H      -2.016925     -3.281656      8.928652
  H      -3.696624     -2.669324      9.077863
  H      -3.398287     -4.404380      8.861640
  H      -1.201931     -3.605901      6.915692
  H       0.309847     -3.270557      5.233786
  H       0.793150     -3.253551      2.788402
  H      -2.848259     -2.906916     -0.124522
  H      -4.624796     -3.158128     -0.200236
  H      -6.181201     -1.394658      0.499330
  H      -6.534826      0.857611      1.525831
  H      -1.928187     -0.866473      1.072681
  H      -3.910221     -3.557263      4.367361
  H      -4.910350     -6.246298     13.080457
  H      -3.965197     -4.790292     12.739406
  H      -5.743495     -4.672632     12.921393
  H      -6.693489     -4.405416     10.971433
  H      -5.642955     -7.147569      8.795142
  H      -6.261546     -7.257438      6.375559
  H      -8.681374     -2.841484      4.495863
  H      -6.967017     -3.260605      4.542953
  H      -9.300037     -0.491301      3.993742
  H      -8.476172      1.801215      3.437464
  H      -5.293622     -1.475272      5.241683
  H      -7.266142     -3.154498      8.979168
  N      -4.305323      3.863752      2.319004
  H      -4.978004      4.232112      1.642621
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.167918667270
  N      -3.070603      3.898427      5.088400
  Mo     -3.794357      2.727001      3.525762
  N      -4.356133      1.062516      4.701043
  C      -3.402881      0.235284      5.421972
  C      -2.237895      1.058355      5.943239
  N      -1.593529      1.792532      4.847319
  C      -0.858488      2.992617      5.261296
  C      -1.847768      3.968745      5.862118
  C      -0.795728      0.920883      3.965203
  C      -1.011546      1.398907      2.541761
  N      -2.431740      1.630485      2.373190
  H      -1.440030      4.994097      5.846643
  H      -2.050102      3.726196      6.920112
  H      -0.397067      3.421454      4.360514
  H      -0.051354      2.752930      5.977063
  H      -0.631033      0.667479      1.814329
  H      -0.475448      2.342422      2.354569
  H      -1.166627     -0.108446      4.058577
  H       0.266899      0.926721      4.264932
  H      -3.884557     -0.253018      6.282902
  H      -3.032901     -0.581084      4.771896
  H      -2.610662      1.774980      6.685067
  H      -1.511913      0.396990      6.452123
  C     -10.544438      0.878935      6.664683
  C      -9.399091      1.681212      7.243273
  O      -9.456397      2.908927      7.350324
  N      -8.318405      0.924900      7.633247
  C      -7.116036      1.362441      8.201875
  C      -6.071058      0.427449      8.327848
  C      -4.844875      0.807016      8.863318
  C      -4.656014      2.119908      9.281831
  F      -3.424025      2.475450      9.725239
  C      -5.675828      3.075145      9.186889
  C      -5.457687      4.503013      9.592147
  O      -4.807155      4.809162     10.576556
  C      -6.065910      5.583998      8.670215
  C      -5.790060      5.228309      7.235108
  C      -6.820832      4.875818      6.351195
  C      -6.505991      4.222463      5.160848
  N      -5.246438      3.919215      4.857979
  C      -4.228842      4.378147      5.628523
  C      -4.462056      5.056429      6.831000
  C      -6.906015      2.676348      8.642496
  C      -3.129768     -3.513705      8.542196
  C      -3.257547     -3.317268      7.049938
  O      -4.329719     -3.037159      6.510925
  N      -2.086181     -3.491189      6.346485
  C      -1.870077     -3.429824      4.957268
  C      -0.537556     -3.326614      4.517461
  C      -0.242140     -3.278973      3.161171
  C      -1.281063     -3.314246      2.238441
  F      -0.939824     -3.273061      0.922558
  C      -2.620893     -3.419764      2.630274
  C      -3.803153     -3.497134      1.699352
  O      -4.814807     -4.082399      2.053636
  C      -3.780028     -2.732012      0.367622
  C      -4.011585     -1.283949      0.723022
  C      -5.324446     -0.785586      0.817537
  C      -5.535992      0.454268      1.409684
  N      -4.529097      1.173189      1.913406
  C      -3.245442      0.756382      1.735771
  C      -2.949611     -0.475175      1.121724
  C      -2.896464     -3.487140      4.008497
  C      -4.961823     -5.250306     12.602233
  C      -5.034184     -5.545412     11.121280
  O      -4.176199     -6.208308     10.538535
  N      -6.132244     -5.015402     10.476765
  C      -6.422873     -5.127950      9.101797
  C      -6.120699     -6.292744      8.373341
  C      -6.442383     -6.366103      7.021689
  C      -7.041224     -5.280899      6.395218
  F      -7.366917     -5.413950      5.085931
  C      -7.338529     -4.095679      7.083922
  C      -7.843551     -2.838117      6.473906
  O      -8.323522     -1.963069      7.198047
  C      -7.681477     -2.597971      4.976488
  C      -7.313037     -1.169821      4.666366
  C      -8.232660     -0.251549      4.144620
  C      -7.778746      1.030794      3.835396
  N      -6.523937      1.440489      4.033917
  C      -5.628700      0.572114      4.564534
  C      -6.001485     -0.753920      4.881158
  C      -7.034427     -4.057411      8.455359
  H     -10.755349      1.247297      5.651297
  H     -10.347916     -0.199615      6.626720
  H     -11.440542      1.066086      7.272329
  H      -8.366562     -0.076929      7.419084
  H      -6.221038     -0.599795      7.990780
  H      -4.023694      0.093543      8.948213
  H      -5.605394      6.535772      8.967026
  H      -7.149120      5.656715      8.853038
  H      -7.866200      4.997120      6.632224
  H      -7.276956      3.858650      4.483957
  H      -3.637984      5.345228      7.484111
  H      -7.721516      3.387245      8.550321
  H      -2.103256     -3.394325      8.912817
  H      -3.790890     -2.799520      9.049203
  H      -3.472904     -4.527770      8.801614
  H      -1.257632     -3.683535      6.903191
  H       0.275312     -3.293702      5.246332
  H       0.787388     -3.222769      2.807095
  H      -2.825710     -2.866972     -0.152556
  H      -4.600646     -3.124243     -0.244401
  H      -6.173047     -1.380554      0.482062
  H      -6.539620      0.859624      1.531377
  H      -1.922126     -0.826479      1.043588
  H      -3.931847     -3.584527      4.322670
  H      -4.958577     -6.204117     13.147541
  H      -4.007703     -4.749726     12.815772
  H      -5.788454     -4.630610     12.972185
  H      -6.717830     -4.378372     11.009250
  H      -5.644486     -7.135175      8.868884
  H      -6.243192     -7.269803      6.445498
  H      -8.639962     -2.867440      4.502101
  H      -6.923241     -3.272153      4.562485
  H      -9.274103     -0.525277      3.976286
  H      -8.465726      1.772373      3.414815
  H      -5.268351     -1.468864      5.252134
  H      -7.253567     -3.134259      8.994952
  N      -4.324369      3.872405      2.327665
  H      -4.999452      4.229467      1.647220
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.168197206833
  N      -3.081090      3.913665      5.074953
  Mo     -3.799353      2.723464      3.526640
  N      -4.369007      1.069628      4.706901
  C      -3.419209      0.249140      5.439833
  C      -2.255743      1.077451      5.956556
  N      -1.608854      1.802053      4.855072
  C      -0.871840      3.004166      5.260752
  C      -1.859650      3.989062      5.850095
  C      -0.808928      0.921384      3.983534
  C      -1.020775      1.384362      2.554377
  N      -2.440224      1.616878      2.381582
  H      -1.448509      5.012958      5.825586
  H      -2.064677      3.757214      6.910130
  H      -0.406555      3.423498      4.357450
  H      -0.067345      2.768764      5.981022
  H      -0.640559      0.642726      1.837187
  H      -0.481465      2.324067      2.357049
  H      -1.180541     -0.106773      4.086091
  H       0.253101      0.930084      4.285519
  H      -3.904929     -0.229490      6.304390
  H      -3.047208     -0.574249      4.799892
  H      -2.630238      1.800730      6.690885
  H      -1.530576      0.420832      6.472960
  C     -10.498285      0.864129      6.666223
  C      -9.359520      1.685120      7.231431
  O      -9.430794      2.913151      7.326118
  N      -8.270099      0.945888      7.630112
  C      -7.073652      1.407191      8.193905
  C      -6.012443      0.491250      8.325623
  C      -4.794199      0.894767      8.861905
  C      -4.628545      2.213104      9.272517
  F      -3.403282      2.592270      9.715418
  C      -5.663904      3.150499      9.169806
  C      -5.468566      4.583714      9.567865
  O      -4.818681      4.903409     10.548489
  C      -6.075766      5.652658      8.631448
  C      -5.799075      5.277928      7.201057
  C      -6.830319      4.913262      6.322763
  C      -6.516229      4.240850      5.142739
  N      -5.257018      3.932740      4.843748
  C      -4.238905      4.403217      5.606703
  C      -4.471150      5.099041      6.799405
  C      -6.886552      2.727271      8.626681
  C      -3.126082     -3.476407      8.576201
  C      -3.253982     -3.287876      7.082877
  O      -4.322734     -2.996600      6.542653
  N      -2.086003     -3.482557      6.379449
  C      -1.870307     -3.426374      4.990007
  C      -0.538122     -3.321593      4.549741
  C      -0.243281     -3.278513      3.193319
  C      -1.282330     -3.319253      2.271021
  F      -0.940069     -3.281959      0.955178
  C      -2.622102     -3.426103      2.663015
  C      -3.804639     -3.508659      1.733052
  O      -4.819737     -4.083545      2.094963
  C      -3.780990     -2.755034      0.394645
  C      -4.014493     -1.304331      0.739745
  C      -5.328362     -0.808063      0.831237
  C      -5.542174      0.434678      1.416625
  N      -4.537091      1.158155      1.917210
  C      -3.252911      0.742630      1.742723
  C      -2.954102     -0.491260      1.134271
  C      -2.896741     -3.489703      4.041927
  C      -4.932063     -5.408372     12.551642
  C      -5.027758     -5.669626     11.065731
  O      -4.187421     -6.332158     10.457288
  N      -6.128489     -5.114550     10.447843
  C      -6.437062     -5.198636      9.074471
  C      -6.170943     -6.360090      8.327134
  C      -6.506742     -6.406104      6.977784
  C      -7.085324     -5.297744      6.373182
  F      -7.426334     -5.404449      5.065371
  C      -7.345937     -4.115261      7.081041
  C      -7.824042     -2.837200      6.492144
  O      -8.273848     -1.958768      7.231645
  C      -7.687752     -2.592254      4.993557
  C      -7.322009     -1.164883      4.678462
  C      -8.243353     -0.249955      4.154052
  C      -7.790854      1.031409      3.838192
  N      -6.536273      1.443193      4.033946
  C      -5.640567      0.577668      4.568466
  C      -6.010890     -0.747056      4.890541
  C      -7.026972     -4.103735      8.449584
  H     -10.728429      1.229783      5.656257
  H     -10.283998     -0.210723      6.625194
  H     -11.389571      1.035428      7.285788
  H      -8.303757     -0.059100      7.423926
  H      -6.143875     -0.539667      7.992500
  H      -3.961182      0.196211      8.953458
  H      -5.615719      6.607876      8.917677
  H      -7.159232      5.727296      8.812014
  H      -7.875582      5.040075      6.601575
  H      -7.288424      3.865599      4.473471
  H      -3.646635      5.395995      7.448346
  H      -7.713417      3.424065      8.528521
  H      -2.097949     -3.362958      8.944195
  H      -3.780190     -2.753452      9.079444
  H      -3.476620     -4.486077      8.843311
  H      -1.259014     -3.680421      6.936493
  H       0.274643     -3.283497      5.278427
  H       0.785860     -3.220714      2.838523
  H      -2.826577     -2.892872     -0.124349
  H      -4.601207     -3.152793     -0.214302
  H      -6.175672     -1.406741      0.499043
  H      -6.546837      0.837805      1.537514
  H      -1.926107     -0.841476      1.058588
  H      -3.932239     -3.587756      4.356261
  H      -4.938978     -6.373871     13.076023
  H      -3.966784     -4.929215     12.763924
  H      -5.743251     -4.782930     12.945351
  H      -6.699094     -4.480643     10.999941
  H      -5.710471     -7.220920      8.805861
  H      -6.334519     -7.305276      6.386122
  H      -8.654688     -2.859213      4.534736
  H      -6.938603     -3.267809      4.565033
  H      -9.284189     -0.526461      3.986314
  H      -8.478605      1.770477      3.414417
  H      -5.276671     -1.459490      5.265298
  H      -7.215688     -3.182588      9.003808
  N      -4.329144      3.855852      2.315867
  H      -4.998431      4.197242      1.622059
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.168382619278
  N      -3.085643      3.926501      5.061481
  Mo     -3.795616      2.720806      3.523799
  N      -4.373618      1.071713      4.700708
  C      -3.424717      0.256272      5.441500
  C      -2.263297      1.089145      5.956023
  N      -1.615136      1.809757      4.852210
  C      -0.878105      3.013391      5.254454
  C      -1.865007      4.004173      5.837322
  C      -0.811737      0.925887      3.987193
  C      -1.020403      1.380749      2.554407
  N      -2.439332      1.612478      2.378496
  H      -1.449981      5.026607      5.807906
  H      -2.071610      3.778456      6.898622
  H      -0.410101      3.427756      4.350206
  H      -0.075129      2.780648      5.977719
  H      -0.638407      0.633024      1.844363
  H      -0.479423      2.318578      2.351863
  H      -1.182182     -0.102307      4.093702
  H       0.249961      0.937667      4.291065
  H      -3.912736     -0.215838      6.308595
  H      -3.050683     -0.571512      4.808475
  H      -2.640492      1.816053      6.685159
  H      -1.538057      0.436293      6.477890
  C     -10.482238      0.845381      6.689950
  C      -9.348826      1.683613      7.240275
  O      -9.427609      2.912898      7.310194
  N      -8.257490      0.957756      7.657849
  C      -7.065479      1.435529      8.218229
  C      -6.000286      0.527385      8.367686
  C      -4.786804      0.945038      8.904015
  C      -4.629617      2.270103      9.294998
  F      -3.408645      2.661532      9.739774
  C      -5.668850      3.200633      9.173834
  C      -5.481060      4.639334      9.556173
  O      -4.836495      4.970325     10.536740
  C      -6.080044      5.698547      8.603405
  C      -5.802252      5.307994      7.176973
  C      -6.834344      4.933900      6.303863
  C      -6.521216      4.247827      5.131351
  N      -5.262272      3.938566      4.832821
  C      -4.243527      4.418696      5.588929
  C      -4.474539      5.125907      6.775669
  C      -6.887435      2.762824      8.632970
  C      -3.116220     -3.507873      8.557661
  C      -3.239276     -3.298866      7.066506
  O      -4.301732     -2.983065      6.527379
  N      -2.074237     -3.508438      6.362854
  C      -1.856276     -3.437749      4.974482
  C      -0.523909     -3.323530      4.537550
  C      -0.227314     -3.270303      3.182044
  C      -1.264570     -3.310630      2.257778
  F      -0.918282     -3.266378      0.942999
  C      -2.604797     -3.425851      2.646240
  C      -3.785509     -3.511972      1.714598
  O      -4.805077     -4.076197      2.081731
  C      -3.762618     -2.757588      0.376700
  C      -4.001625     -1.307767      0.724193
  C      -5.317585     -0.817349      0.815413
  C      -5.536454      0.424100      1.401816
  N      -4.535399      1.151328      1.904725
  C      -3.249432      0.740306      1.732895
  C      -2.944807     -0.491179      1.121370
  C      -2.880817     -3.499123      4.024612
  C      -4.963531     -5.483944     12.563406
  C      -5.055321     -5.723243     11.073556
  O      -4.199523     -6.354245     10.453136
  N      -6.162426     -5.172761     10.463310
  C      -6.463070     -5.236465      9.086399
  C      -6.201400     -6.391122      8.327282
  C      -6.528253     -6.418109      6.975198
  C      -7.093745     -5.297400      6.380587
  F      -7.422092     -5.383357      5.067964
  C      -7.347889     -4.121177      7.100377
  C      -7.803107     -2.830092      6.521818
  O      -8.233344     -1.948524      7.269222
  C      -7.687938     -2.588023      5.021759
  C      -7.326363     -1.162430      4.695715
  C      -8.250986     -0.251629      4.170609
  C      -7.801791      1.029929      3.850172
  N      -6.546644      1.444332      4.037527
  C      -5.646762      0.580360      4.568163
  C      -6.014413     -0.742666      4.898977
  C      -7.037890     -4.128739      8.470908
  H     -10.730618      1.206707      5.683073
  H     -10.252253     -0.226226      6.647820
  H     -11.367820      1.003556      7.321397
  H      -8.283262     -0.050588      7.467368
  H      -6.125367     -0.508722      8.048083
  H      -3.951064      0.252324      9.011942
  H      -5.617677      6.655026      8.881637
  H      -7.163791      5.779366      8.779895
  H      -7.879397      5.063801      6.581927
  H      -7.294783      3.862669      4.469202
  H      -3.649216      5.429450      7.420598
  H      -7.717024      3.454098      8.521276
  H      -2.087518     -3.408048      8.928070
  H      -3.764313     -2.785450      9.069033
  H      -3.474928     -4.518257      8.811155
  H      -1.250488     -3.721415      6.919018
  H       0.287244     -3.286486      5.268014
  H       0.801900     -3.204908      2.828963
  H      -2.807621     -2.891103     -0.141866
  H      -4.581148     -3.157256     -0.233268
  H      -6.162013     -1.419119      0.481292
  H      -6.542899      0.822695      1.522572
  H      -1.915537     -0.837557      1.045580
  H      -3.916549     -3.605648      4.335894
  H      -4.960647     -6.457633     13.072506
  H      -4.003686     -4.997864     12.784339
  H      -5.781971     -4.873756     12.965990
  H      -6.742188     -4.554953     11.023980
  H      -5.750724     -7.261319      8.798386
  H      -6.358127     -7.310431      6.372740
  H      -8.660529     -2.858617      4.576648
  H      -6.944585     -3.265895      4.585135
  H      -9.291986     -0.530844      4.007739
  H      -8.492612      1.766787      3.427364
  H      -5.277831     -1.453514      5.272994
  H      -7.218979     -3.211540      9.033953
  N      -4.324388      3.846646      2.305699
  H      -4.985586      4.170543      1.596341
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.168553252974
  N      -3.095062      3.939741      5.056622
  Mo     -3.797271      2.718179      3.530028
  N      -4.387990      1.075760      4.703802
  C      -3.442088      0.266551      5.456100
  C      -2.283398      1.104698      5.968458
  N      -1.630979      1.817355      4.861670
  C      -0.891309      3.020979      5.259727
  C      -1.876153      4.018068      5.834917
  C      -0.824535      0.926644      4.006225
  C      -1.025874      1.372500      2.569727
  N      -2.443762      1.605598      2.387677
  H      -1.456038      5.038290      5.799999
  H      -2.085642      3.799639      6.897193
  H      -0.419180      3.428946      4.354769
  H      -0.091161      2.789815      5.986608
  H      -0.641685      0.618263      1.867858
  H      -0.481769      2.307564      2.362761
  H      -1.196427     -0.100504      4.117348
  H       0.235868      0.939335      4.314488
  H      -3.933996     -0.196994      6.325703
  H      -3.065695     -0.566911      4.832114
  H      -2.664078      1.837895      6.689376
  H      -1.560006      0.456762      6.498874
  C     -10.447303      0.840376      6.682159
  C      -9.321165      1.689933      7.230029
  O      -9.410789      2.918645      7.295927
  N      -8.224895      0.974678      7.653098
  C      -7.039541      1.465360      8.216445
  C      -5.966940      0.567594      8.374722
  C      -4.760273      0.998407      8.916122
  C      -4.617147      2.326309      9.302615
  F      -3.402244      2.730238      9.753014
  C      -5.663641      3.247023      9.171379
  C      -5.488957      4.689377      9.546649
  O      -4.858970      5.029769     10.533392
  C      -6.087877      5.739508      8.583953
  C      -5.810285      5.337714      7.160741
  C      -6.843134      4.954394      6.292550
  C      -6.530851      4.256988      5.126313
  N      -5.272147      3.946198      4.828947
  C      -4.253333      4.435000      5.579045
  C      -4.482861      5.152946      6.759632
  C      -6.875486      2.795987      8.626449
  C      -3.127793     -3.516164      8.569332
  C      -3.243717     -3.300466      7.078487
  O      -4.297159     -2.958138      6.537794
  N      -2.081904     -3.532643      6.376660
  C      -1.860004     -3.455651      4.989086
  C      -0.526560     -3.341633      4.555379
  C      -0.227595     -3.283163      3.200640
  C      -1.263253     -3.319069      2.274341
  F      -0.914012     -3.269985      0.960414
  C      -2.604423     -3.433896      2.659441
  C      -3.783364     -3.514083      1.725373
  O      -4.803718     -4.081268      2.086147
  C      -3.752345     -2.765607      0.384324
  C      -3.995931     -1.315257      0.726871
  C      -5.313567     -0.828987      0.815507
  C      -5.536929      0.412620      1.399989
  N      -4.539175      1.143859      1.903385
  C      -3.251675      0.734960      1.736653
  C      -2.942140     -0.495344      1.125235
  C      -2.882755     -3.511605      4.037252
  C      -4.916765     -5.547095     12.524822
  C      -5.031425     -5.771513     11.034251
  O      -4.192375     -6.407715     10.396628
  N      -6.145458     -5.211677     10.445484
  C      -6.464525     -5.265880      9.071899
  C      -6.232265     -6.423778      8.308533
  C      -6.575427     -6.443045      6.960486
  C      -7.129188     -5.311757      6.374462
  F      -7.476179     -5.391730      5.066269
  C      -7.354445     -4.132162      7.098593
  C      -7.794909     -2.831551      6.528877
  O      -8.178181     -1.937347      7.286815
  C      -7.695611     -2.587404      5.028600
  C      -7.338057     -1.162000      4.698713
  C      -8.262934     -0.254218      4.169474
  C      -7.815152      1.027527      3.846775
  N      -6.561133      1.445106      4.035129
  C      -5.661275      0.583291      4.569204
  C      -6.027030     -0.739279      4.902641
  C      -7.026520     -4.147146      8.465099
  H     -10.717291      1.214334      5.685750
  H     -10.198474     -0.225977      6.619107
  H     -11.325679      0.971003      7.330025
  H      -8.240338     -0.034455      7.464537
  H      -6.080988     -0.470687      8.057887
  H      -3.919139      0.313927      9.033344
  H      -5.627189      6.698747      8.855397
  H      -7.171895      5.820214      8.759530
  H      -7.888026      5.086279      6.570316
  H      -7.304945      3.863891      4.469402
  H      -3.656789      5.461675      7.401096
  H      -7.710269      3.479834      8.507234
  H      -2.098541     -3.431557      8.942108
  H      -3.766952     -2.786770      9.081604
  H      -3.500000     -4.522613      8.818326
  H      -1.262563     -3.759443      6.933849
  H       0.283033     -3.307922      5.287687
  H       0.802100     -3.216285      2.849344
  H      -2.794051     -2.898639     -0.128242
  H      -4.566723     -3.168325     -0.229164
  H      -6.155485     -1.434231      0.481330
  H      -6.544826      0.808246      1.519235
  H      -1.911975     -0.839515      1.051893
  H      -3.919516     -3.616820      4.345651
  H      -4.923504     -6.525224     13.025472
  H      -3.946384     -5.078802     12.737567
  H      -5.720123     -4.927570     12.943238
  H      -6.713612     -4.594192     11.018232
  H      -5.790835     -7.302422      8.772940
  H      -6.427972     -7.336837      6.354260
  H      -8.671692     -2.860726      4.592733
  H      -6.956294     -3.265296      4.584688
  H      -9.302972     -0.535918      4.004601
  H      -8.506723      1.761988      3.421147
  H      -5.289996     -1.448903      5.278037
  H      -7.183707     -3.227551      9.031300
  N      -4.319508      3.837997      2.303046
  H      -4.970105      4.144001      1.576184
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.168684132071
  N      -3.099858      3.959850      5.039987
  Mo     -3.795880      2.721665      3.525832
  N      -4.388470      1.084148      4.698712
  C      -3.440570      0.285103      5.459839
  C      -2.286518      1.133450      5.965487
  N      -1.636571      1.840038      4.852893
  C      -0.895865      3.045581      5.244582
  C      -1.880393      4.043125      5.817154
  C      -0.827113      0.943865      4.004914
  C      -1.026075      1.380790      2.566332
  N      -2.444503      1.610495      2.382387
  H      -1.460866      5.063253      5.775902
  H      -2.088118      3.830215      6.880706
  H      -0.425046      3.449800      4.337384
  H      -0.094998      2.817335      5.971161
  H      -0.639378      0.622951      1.869994
  H      -0.483420      2.315465      2.354358
  H      -1.198082     -0.082842      4.122023
  H       0.232199      0.959952      4.315828
  H      -3.931382     -0.171581      6.333368
  H      -3.061240     -0.552594      4.843637
  H      -2.671304      1.871690      6.678965
  H      -1.560349      0.494159      6.501747
  C     -10.450089      0.837566      6.728052
  C      -9.318568      1.692828      7.255409
  O      -9.410591      2.921513      7.316164
  N      -8.216086      0.982091      7.670142
  C      -7.027780      1.477605      8.222126
  C      -5.952039      0.582784      8.375464
  C      -4.741798      1.018630      8.904769
  C      -4.599275      2.348084      9.287290
  F      -3.382450      2.756191      9.728310
  C      -5.649261      3.265691      9.161317
  C      -5.477791      4.709743      9.533486
  O      -4.852992      5.054282     10.521801
  C      -6.084528      5.755833      8.570840
  C      -5.812175      5.353328      7.147529
  C      -6.846992      4.960561      6.285792
  C      -6.536784      4.258467      5.121667
  N      -5.277848      3.952412      4.820621
  C      -4.259201      4.451589      5.563162
  C      -4.485714      5.174840      6.740428
  C      -6.863449      2.810213      8.625645
  C      -3.149865     -3.554576      8.568718
  C      -3.257729     -3.330207      7.078647
  O      -4.308729     -2.987125      6.533858
  N      -2.091557     -3.555978      6.381734
  C      -1.861724     -3.463774      4.995980
  C      -0.527050     -3.332805      4.570663
  C      -0.221227     -3.261205      3.217970
  C      -1.251433     -3.300229      2.285653
  F      -0.896255     -3.235676      0.974054
  C      -2.593402     -3.431158      2.662251
  C      -3.765555     -3.516287      1.720557
  O      -4.783730     -4.092949      2.071987
  C      -3.730213     -2.766357      0.380252
  C      -3.982873     -1.317794      0.723017
  C      -5.303294     -0.839541      0.813741
  C      -5.533274      0.401545      1.396942
  N      -4.539073      1.140399      1.896213
  C      -3.249367      0.736955      1.730689
  C      -2.933348     -0.491600      1.119821
  C      -2.878557     -3.521945      4.038009
  C      -4.923986     -5.595824     12.523024
  C      -5.048172     -5.812292     11.032107
  O      -4.223046     -6.460274     10.388442
  N      -6.159498     -5.238668     10.451173
  C      -6.483666     -5.286815      9.078394
  C      -6.274653     -6.449881      8.316249
  C      -6.619163     -6.464166      6.968695
  C      -7.152610     -5.323286      6.382169
  F      -7.504589     -5.399928      5.075155
  C      -7.355160     -4.138437      7.104950
  C      -7.772093     -2.829473      6.535348
  O      -8.141629     -1.929538      7.293281
  C      -7.680197     -2.589921      5.034011
  C      -7.329953     -1.164697      4.697787
  C      -8.256636     -0.262559      4.162652
  C      -7.813674      1.020174      3.836555
  N      -6.561740      1.443854      4.025714
  C      -5.660401      0.586743      4.564241
  C      -6.021082     -0.735184      4.902869
  C      -7.025314     -4.158369      8.471350
  H     -10.750084      1.220361      5.743666
  H     -10.192305     -0.225462      6.647127
  H     -11.311872      0.950891      7.401192
  H      -8.231139     -0.028049      7.487089
  H      -6.066724     -0.457207      8.064117
  H      -3.897839      0.336700      9.018052
  H      -5.626968      6.717690      8.838362
  H      -7.168019      5.832101      8.752190
  H      -7.891249      5.087217      6.568355
  H      -7.311290      3.856871      4.470368
  H      -3.657964      5.489782      7.376594
  H      -7.701330      3.491279      8.512299
  H      -2.123975     -3.461118      8.948627
  H      -3.800543     -2.835886      9.081681
  H      -3.511675     -4.566988      8.808383
  H      -1.274213     -3.782289      6.942073
  H       0.277985     -3.296611      5.307838
  H       0.809626     -3.181282      2.872633
  H      -2.768337     -2.893364     -0.127382
  H      -4.539198     -3.172517     -0.238068
  H      -6.141929     -1.450380      0.481549
  H      -6.543279      0.791991      1.516658
  H      -1.901402     -0.830471      1.045722
  H      -3.916142     -3.638526      4.339484
  H      -4.950890     -6.575326     13.020475
  H      -3.942895     -5.149919     12.734289
  H      -5.712403     -4.960484     12.946111
  H      -6.717811     -4.615742     11.027688
  H      -5.849384     -7.336296      8.781200
  H      -6.489488     -7.361100      6.363049
  H      -8.655127     -2.872253      4.601316
  H      -6.938566     -3.266100      4.591426
  H      -9.295244     -0.548668      3.996559
  H      -8.508268      1.750031      3.408195
  H      -5.282261     -1.440119      5.283020
  H      -7.164141     -3.235290      9.036611
  N      -4.319042      3.834301      2.292768
  H      -4.962773      4.120096      1.551532
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.168711891955
  N      -3.109492      3.968156      5.043498
  Mo     -3.801258      2.720928      3.535396
  N      -4.394585      1.084779      4.707206
  C      -3.445087      0.291500      5.473114
  C      -2.292493      1.145693      5.973209
  N      -1.646185      1.850618      4.856067
  C      -0.904959      3.056979      5.246062
  C      -1.889860      4.053017      5.820662
  C      -0.834572      0.952391      4.010749
  C      -1.033782      1.385164      2.570778
  N      -2.452948      1.613111      2.387042
  H      -1.471501      5.073839      5.777990
  H      -2.096200      3.840353      6.884507
  H      -0.436204      3.461574      4.337891
  H      -0.102699      2.828387      5.970988
  H      -0.646610      0.625933      1.876278
  H      -0.492216      2.320089      2.355947
  H      -1.203757     -0.074936      4.130673
  H       0.224369      0.971441      4.323142
  H      -3.935309     -0.160640      6.350018
  H      -3.064884     -0.548675      4.861222
  H      -2.678889      1.886059      6.683699
  H      -1.562706      0.511231      6.511303
  C     -10.396094      0.828041      6.674056
  C      -9.275949      1.692256      7.209501
  O      -9.378842      2.918967      7.267988
  N      -8.169760      0.991850      7.633999
  C      -6.993210      1.496983      8.202276
  C      -5.909379      0.612540      8.368618
  C      -4.711118      1.059270      8.916474
  C      -4.587428      2.389679      9.302255
  F      -3.380402      2.809710      9.759976
  C      -5.645438      3.297027      9.163135
  C      -5.492618      4.743140      9.537244
  O      -4.877862      5.094142     10.530104
  C      -6.096843      5.782670      8.565689
  C      -5.823672      5.370082      7.145307
  C      -6.857952      4.972615      6.284939
  C      -6.547517      4.265553      5.123668
  N      -5.288189      3.958207      4.823887
  C      -4.271264      4.459587      5.565340
  C      -4.497174      5.188537      6.739657
  C      -6.848187      2.830566      8.610737
  C      -3.169165     -3.636724      8.544823
  C      -3.265448     -3.373432      7.057163
  O      -4.309002     -3.008172      6.509954
  N      -2.098133     -3.595490      6.363657
  C      -1.863269     -3.481532      4.979677
  C      -0.528162     -3.335527      4.559380
  C      -0.219010     -3.245332      3.207865
  C      -1.246254     -3.283852      2.272304
  F      -0.887084     -3.205033      0.962066
  C      -2.588631     -3.430438      2.644446
  C      -3.757830     -3.521588      1.700007
  O      -4.774813     -4.100380      2.051104
  C      -3.728882     -2.760402      0.367027
  C      -3.986359     -1.315884      0.721881
  C      -5.308197     -0.842983      0.818813
  C      -5.540570      0.396493      1.404304
  N      -4.547703      1.138704      1.901342
  C      -3.257972      0.738470      1.734657
  C      -2.938811     -0.487501      1.120049
  C      -2.876971     -3.536854      4.018575
  C      -4.931111     -5.615355     12.542068
  C      -5.056087     -5.828160     11.050721
  O      -4.221588     -6.459762     10.401179
  N      -6.171591     -5.258990     10.472488
  C      -6.493207     -5.301053      9.098209
  C      -6.285378     -6.461955      8.331703
  C      -6.627134     -6.470034      6.982814
  C      -7.156033     -5.324745      6.399334
  F      -7.500597     -5.391759      5.089099
  C      -7.357264     -4.142646      7.126628
  C      -7.768983     -2.830618      6.561290
  O      -8.117465     -1.924753      7.324123
  C      -7.684713     -2.591342      5.059184
  C      -7.335802     -1.166522      4.719479
  C      -8.263474     -0.265382      4.184605
  C      -7.821068      1.016435      3.852523
  N      -6.568981      1.441173      4.037612
  C      -5.666615      0.585310      4.576018
  C      -6.025892     -0.736041      4.919298
  C      -7.030776     -4.168943      8.494142
  H     -10.707054      1.219974      5.696430
  H     -10.122190     -0.229655      6.578910
  H     -11.256440      0.919049      7.351905
  H      -8.173442     -0.017857      7.450365
  H      -6.007774     -0.427658      8.052893
  H      -3.861343      0.385982      9.041122
  H      -5.639510      6.746567      8.827325
  H      -7.180513      5.860556      8.745479
  H      -7.902216      5.101959      6.566134
  H      -7.321440      3.862542      4.472952
  H      -3.669312      5.507209      7.374011
  H      -7.691813      3.503974      8.487049
  H      -2.146563     -3.553956      8.936317
  H      -3.821893     -2.930913      9.070843
  H      -3.533693     -4.656127      8.756185
  H      -1.284608     -3.834714      6.925132
  H       0.274445     -3.301722      5.299290
  H       0.812239     -3.152675      2.865866
  H      -2.767702     -2.878858     -0.143459
  H      -4.537424     -3.164829     -0.252842
  H      -6.145599     -1.455338      0.486133
  H      -6.551396      0.784360      1.525478
  H      -1.905687     -0.822240      1.041514
  H      -3.914512     -3.669646      4.316284
  H      -4.953670     -6.596283     13.036788
  H      -3.951564     -5.166531     12.753862
  H      -5.721753     -4.984403     12.967602
  H      -6.733596     -4.641901     11.051956
  H      -5.863594     -7.351590      8.794461
  H      -6.498290     -7.364959      6.373603
  H      -8.661246     -2.875610      4.631004
  H      -6.944713     -3.268844      4.613644
  H      -9.302792     -0.551575      4.022090
  H      -8.516665      1.744656      3.423007
  H      -5.285965     -1.440170      5.299901
  H      -7.168680     -3.247683      9.062690
  N      -4.324517      3.830427      2.298898
  H      -4.963647      4.101846      1.546250
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.168776964683
  N      -3.102768      3.969948      5.046358
  Mo     -3.787789      2.717843      3.541401
  N      -4.393216      1.083014      4.703380
  C      -3.447875      0.288459      5.472283
  C      -2.296449      1.141201      5.974214
  N      -1.648279      1.847249      4.858426
  C      -0.903792      3.050843      5.253766
  C      -1.886150      4.049318      5.828047
  C      -0.833949      0.948015      4.015446
  C      -1.025644      1.381791      2.575809
  N      -2.443579      1.613080      2.387991
  H      -1.464392      5.068317      5.787864
  H      -2.096436      3.836530      6.890847
  H      -0.431356      3.455607      4.347953
  H      -0.104392      2.816326      5.979556
  H      -0.637611      0.622308      1.882556
  H      -0.481847      2.315227      2.363255
  H      -1.205766     -0.077813      4.133290
  H       0.222914      0.964845      4.333600
  H      -3.941815     -0.160901      6.348105
  H      -3.068609     -0.553059      4.862019
  H      -2.684596      1.880974      6.683957
  H      -1.567369      0.507058      6.512082
  C     -10.433144      0.820640      6.728355
  C      -9.303231      1.696767      7.232882
  O      -9.399960      2.929791      7.269179
  N      -8.195959      0.998580      7.655895
  C      -7.015731      1.507039      8.212554
  C      -5.934351      0.621731      8.377803
  C      -4.732616      1.068949      8.915986
  C      -4.603866      2.400180      9.295543
  F      -3.394829      2.819922      9.746498
  C      -5.659661      3.308122      9.158060
  C      -5.504271      4.753221      9.532348
  O      -4.891044      5.102421     10.525802
  C      -6.097759      5.794032      8.556841
  C      -5.821473      5.378945      7.138460
  C      -6.853303      4.985289      6.275065
  C      -6.540949      4.276409      5.116141
  N      -5.281138      3.965064      4.820315
  C      -4.267472      4.461918      5.564905
  C      -4.494441      5.192312      6.737291
  C      -6.865159      2.842104      8.612959
  C      -3.179495     -3.638531      8.525991
  C      -3.267403     -3.376060      7.040242
  O      -4.305606     -3.012324      6.491759
  N      -2.099476     -3.603023      6.349518
  C      -1.858514     -3.487407      4.967411
  C      -0.521946     -3.341524      4.552835
  C      -0.207426     -3.253442      3.203207
  C      -1.230990     -3.290758      2.263729
  F      -0.866067     -3.214607      0.955685
  C      -2.575195     -3.434852      2.630051
  C      -3.741741     -3.522385      1.681191
  O      -4.757092     -4.108717      2.024052
  C      -3.711433     -2.755160      0.351731
  C      -3.972508     -1.312640      0.711804
  C      -5.294934     -0.842486      0.810449
  C      -5.529150      0.395703      1.397981
  N      -4.537770      1.139611      1.895650
  C      -3.248698      0.739951      1.731342
  C      -2.927089     -0.483289      1.112897
  C      -2.868439     -3.542419      4.002607
  C      -4.912444     -5.614782     12.536217
  C      -5.048994     -5.831146     11.048548
  O      -4.223939     -6.469869     10.397464
  N      -6.164673     -5.257556     10.475557
  C      -6.492740     -5.300711      9.103622
  C      -6.299593     -6.466387      8.340700
  C      -6.645692     -6.475735      6.993708
  C      -7.165468     -5.327289      6.408662
  F      -7.514279     -5.395390      5.100127
  C      -7.354253     -4.141328      7.132721
  C      -7.758693     -2.827963      6.566361
  O      -8.091427     -1.918761      7.328371
  C      -7.680118     -2.591681      5.064050
  C      -7.333963     -1.167499      4.719664
  C      -8.261868     -0.267931      4.182799
  C      -7.820391      1.013628      3.848031
  N      -6.568330      1.439778      4.031152
  C      -5.665880      0.584678      4.570509
  C      -6.023952     -0.735449      4.916794
  C      -7.021784     -4.165971      8.498378
  H     -10.771197      1.208066      5.754225
  H     -10.156253     -0.238648      6.631237
  H     -11.277828      0.907322      7.431779
  H      -8.203992     -0.015149      7.485351
  H      -6.038132     -0.420364      8.069486
  H      -3.884035      0.395510      9.038089
  H      -5.635985      6.755295      8.818654
  H      -7.181138      5.879049      8.733987
  H      -7.897870      5.118639      6.552748
  H      -7.313188      3.875359      4.463463
  H      -3.667887      5.508314      7.373360
  H      -7.707597      3.515384      8.492026
  H      -2.162810     -3.545066      8.920753
  H      -3.842589     -2.943118      9.050028
  H      -3.532583     -4.658634      8.734629
  H      -1.289730     -3.842790      6.912113
  H       0.277650     -3.307899      5.295737
  H       0.825174     -3.163132      2.865527
  H      -2.749167     -2.869145     -0.157512
  H      -4.518003     -3.158737     -0.271353
  H      -6.131216     -1.455752      0.476738
  H      -6.540608      0.781947      1.519625
  H      -1.893580     -0.815898      1.033430
  H      -3.907013     -3.672687      4.295736
  H      -4.948650     -6.591992     13.034170
  H      -3.924278     -5.182189     12.742299
  H      -5.690685     -4.970199     12.961569
  H      -6.718894     -4.635812     11.055311
  H      -5.885164     -7.358441      8.804674
  H      -6.527808     -7.373932      6.387246
  H      -8.655763     -2.881477      4.638533
  H      -6.939773     -3.269125      4.619696
  H      -9.301225     -0.554608      4.020831
  H      -8.516992      1.740185      3.417227
  H      -5.283374     -1.437905      5.298573
  H      -7.149266     -3.241701      9.064138
  N      -4.301717      3.827336      2.302954
  H      -4.929144      4.083274      1.535242
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.168423318196
  N      -3.105689      3.991552      5.038436
  Mo     -3.785916      2.735984      3.534150
  N      -4.387411      1.098213      4.692808
  C      -3.439391      0.303992      5.458664
  C      -2.289427      1.158375      5.960607
  N      -1.646226      1.871158      4.845470
  C      -0.905003      3.076571      5.244847
  C      -1.889839      4.071985      5.821361
  C      -0.828489      0.976500      4.000162
  C      -1.022005      1.412513      2.561594
  N      -2.440741      1.640279      2.374097
  H      -1.471254      5.092478      5.783494
  H      -2.099982      3.856636      6.883733
  H      -0.433998      3.485081      4.339940
  H      -0.104789      2.840696      5.969279
  H      -0.632526      0.656141      1.865996
  H      -0.481462      2.348190      2.350576
  H      -1.197024     -0.050786      4.116213
  H       0.227996      0.996570      4.319775
  H      -3.931491     -0.147786      6.333678
  H      -3.059954     -0.536006      4.846259
  H      -2.679234      1.894022      6.673376
  H      -1.556139      0.525461      6.494077
  C     -10.459269      0.817508      6.765286
  C      -9.327435      1.691483      7.265338
  O      -9.426355      2.919900      7.311489
  N      -8.216843      0.996167      7.675606
  C      -7.033572      1.504677      8.225360
  C      -5.952862      0.619453      8.383596
  C      -4.746571      1.066370      8.911644
  C      -4.612451      2.397876      9.287283
  F      -3.399186      2.817724      9.726618
  C      -5.667340      3.306404      9.155475
  C      -5.507156      4.752290      9.524567
  O      -4.899193      5.102919     10.520436
  C      -6.107548      5.792586      8.552018
  C      -5.829885      5.385536      7.132166
  C      -6.860481      4.990752      6.267420
  C      -6.546065      4.286242      5.107515
  N      -5.284676      3.981545      4.810554
  C      -4.273289      4.478906      5.557094
  C      -4.501730      5.206144      6.730502
  C      -6.878141      2.839812      8.622412
  C      -3.163962     -3.668165      8.525214
  C      -3.252812     -3.387027      7.043565
  O      -4.286749     -2.957404      6.503536
  N      -2.090857     -3.659976      6.346808
  C      -1.853203     -3.538253      4.964870
  C      -0.515751     -3.426439      4.549506
  C      -0.203760     -3.333554      3.199768
  C      -1.230163     -3.335256      2.261005
  F      -0.868534     -3.259640      0.952570
  C      -2.575230     -3.447211      2.628098
  C      -3.744378     -3.506256      1.679186
  O      -4.761925     -4.096865      2.007945
  C      -3.698929     -2.737881      0.349420
  C      -3.962192     -1.294401      0.705211
  C      -5.285740     -0.827640      0.802854
  C      -5.523522      0.409926      1.390021
  N      -4.534096      1.158003      1.885678
  C      -3.244431      0.762313      1.720810
  C      -2.919007     -0.460608      1.103839
  C      -2.866901     -3.556054      4.000513
  C      -4.943459     -5.636531     12.563358
  C      -5.066200     -5.840401     11.070206
  O      -4.245306     -6.486627     10.424942
  N      -6.172463     -5.257209     10.490165
  C      -6.491911     -5.297334      9.116352
  C      -6.300479     -6.464247      8.355685
  C      -6.638958     -6.472558      7.007203
  C      -7.149149     -5.321641      6.418046
  F      -7.492394     -5.390013      5.108631
  C      -7.335170     -4.133484      7.139109
  C      -7.729979     -2.818086      6.568116
  O      -8.079006     -1.915020      7.321998
  C      -7.653744     -2.589289      5.064611
  C      -7.315475     -1.165409      4.713330
  C      -8.248571     -0.272343      4.174936
  C      -7.815725      1.011892      3.840917
  N      -6.565967      1.445281      4.022173
  C      -5.658114      0.595207      4.560486
  C      -6.007957     -0.725921      4.907979
  C      -7.010937     -4.159424      8.506683
  H     -10.809480      1.213491      5.801968
  H     -10.179400     -0.237006      6.654003
  H     -11.296337      0.891596      7.478236
  H      -8.225652     -0.015550      7.503210
  H      -6.061613     -0.423212      8.079250
  H      -3.897858      0.392999      9.026449
  H      -5.650637      6.755537      8.815923
  H      -7.191330      5.871669      8.731242
  H      -7.905768      5.117156      6.546331
  H      -7.317616      3.880813      4.455139
  H      -3.675886      5.522862      7.367414
  H      -7.719796      3.513285      8.505174
  H      -2.131437     -3.629200      8.917494
  H      -3.793447     -2.939086      9.058739
  H      -3.567292     -4.678564      8.725312
  H      -1.281812     -3.940977      6.905210
  H       0.286678     -3.421169      5.291812
  H       0.829062     -3.267984      2.861643
  H      -2.732101     -2.854724     -0.151489
  H      -4.500625     -3.140240     -0.281037
  H      -6.120558     -1.444427      0.471294
  H      -6.536268      0.792877      1.512386
  H      -1.884506     -0.789761      1.024400
  H      -3.906036     -3.659940      4.294047
  H      -4.999504     -6.619372     13.053958
  H      -3.951414     -5.216929     12.786004
  H      -5.717342     -4.984694     12.984597
  H      -6.725568     -4.632565     11.067330
  H      -5.894587     -7.358725      8.823279
  H      -6.523166     -7.372374      6.403256
  H      -8.626512     -2.887908      4.640084
  H      -6.909449     -3.263596      4.625056
  H      -9.286306     -0.564516      4.014461
  H      -8.517827      1.734265      3.412055
  H      -5.262840     -1.423041      5.289550
  H      -7.137415     -3.234095      9.070532
  N      -4.301755      3.844997      2.296171
  H      -4.926341      4.090715      1.524179
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.168277034734
  N      -3.109163      3.996054      5.015395
  Mo     -3.790333      2.725523      3.520929
  N      -4.387519      1.096079      4.695083
  C      -3.437751      0.308694      5.468704
  C      -2.287476      1.170728      5.961932
  N      -1.647732      1.876109      4.839061
  C      -0.906884      3.085709      5.227943
  C      -1.892484      4.084471      5.797314
  C      -0.831025      0.974499      3.999392
  C      -1.026531      1.398547      2.555406
  N      -2.445488      1.623621      2.366059
  H      -1.475338      5.105867      5.751317
  H      -2.100884      3.876676      6.861956
  H      -0.437991      3.487929      4.318728
  H      -0.105193      2.856236      5.952958
  H      -0.637381      0.636159      1.864693
  H      -0.486570      2.334230      2.336113
  H      -1.199986     -0.052698      4.124960
  H       0.225835      0.997185      4.318697
  H      -3.928448     -0.135531      6.349361
  H      -3.058031     -0.538092      4.863790
  H      -2.677024      1.912331      6.669203
  H      -1.551443      0.544045      6.500397
  C     -10.430839      0.844137      6.758930
  C      -9.307935      1.709777      7.280181
  O      -9.419038      2.926777      7.354346
  N      -8.191963      1.020356      7.680910
  C      -7.011168      1.532457      8.234369
  C      -5.925644      0.651799      8.394576
  C      -4.720983      1.104905      8.923615
  C      -4.591596      2.439465      9.293471
  F      -3.378138      2.866628      9.728363
  C      -5.650246      3.344679      9.155865
  C      -5.491231      4.796997      9.504783
  O      -4.892558      5.162749     10.502676
  C      -6.104652      5.823305      8.522810
  C      -5.830403      5.404006      7.104761
  C      -6.863484      4.993700      6.246462
  C      -6.551084      4.278859      5.090759
  N      -5.289412      3.978376      4.790900
  C      -4.276251      4.487853      5.531579
  C      -4.502562      5.226657      6.700593
  C      -6.861154      2.870162      8.627488
  C      -3.169626     -3.628081      8.553095
  C      -3.258349     -3.376850      7.071696
  O      -4.296594     -3.009026      6.528496
  N      -2.090402     -3.605998      6.378748
  C      -1.849851     -3.493317      4.997959
  C      -0.513780     -3.346565      4.583641
  C      -0.199324     -3.260555      3.234728
  C      -1.222968     -3.299201      2.295757
  F      -0.860468     -3.219753      0.987623
  C      -2.566431     -3.445010      2.662094
  C      -3.731345     -3.536259      1.711403
  O      -4.740731     -4.135686      2.047634
  C      -3.697189     -2.773462      0.377446
  C      -3.965065     -1.328457      0.726599
  C      -5.290124     -0.865586      0.826510
  C      -5.529569      0.375815      1.405023
  N      -4.540251      1.131814      1.889554
  C      -3.249490      0.738909      1.723259
  C      -2.922787     -0.488495      1.116232
  C      -2.859928     -3.551402      4.033591
  C      -4.921206     -5.770166     12.526386
  C      -5.058975     -5.936891     11.021702
  O      -4.245443     -6.573767     10.349101
  N      -6.171166     -5.333295     10.464797
  C      -6.510564     -5.349725      9.092140
  C      -6.344771     -6.512760      8.311693
  C      -6.703686     -6.499885      6.966358
  C      -7.205487     -5.330829      6.398514
  F      -7.568338     -5.378508      5.091145
  C      -7.360822     -4.143593      7.137674
  C      -7.734660     -2.809303      6.583490
  O      -8.057223     -1.896706      7.350694
  C      -7.673732     -2.579745      5.077371
  C      -7.324621     -1.159450      4.722770
  C      -8.253428     -0.263947      4.180731
  C      -7.814416      1.016632      3.841268
  N      -6.563258      1.444945      4.022365
  C      -5.659309      0.593773      4.566549
  C      -6.014750     -0.725827      4.917747
  C      -7.020905     -4.191821      8.503346
  H     -10.783137      1.258568      5.810679
  H     -10.142413     -0.200083      6.623045
  H     -11.267425      0.895254      7.467077
  H      -8.193689      0.013676      7.497572
  H      -6.029491     -0.392040      8.091632
  H      -3.869025      0.434523      9.041296
  H      -5.653710      6.793278      8.774983
  H      -7.188781      5.895909      8.705255
  H      -7.908613      5.116556      6.528448
  H      -7.324555      3.860933      4.444818
  H      -3.674990      5.552868      7.333147
  H      -7.704773      3.542094      8.503066
  H      -2.150707     -3.532815      8.942728
  H      -3.834330     -2.930118      9.074637
  H      -3.521746     -4.644763      8.768707
  H      -1.280417     -3.844532      6.938661
  H       0.285822     -3.310200      5.326019
  H       0.833371     -3.169924      2.897552
  H      -2.731262     -2.888002     -0.126287
  H      -4.499001     -3.183589     -0.248550
  H      -6.124475     -1.487452      0.502358
  H      -6.543170      0.756460      1.528045
  H      -1.887350     -0.815308      1.036673
  H      -3.898021     -3.681646      4.326410
  H      -4.971851     -6.770711     12.994641
  H      -3.927416     -5.356175     12.751262
  H      -5.691292     -5.124280     12.974519
  H      -6.713384     -4.712250     11.061917
  H      -5.945138     -7.421960      8.762624
  H      -6.609526     -7.396914      6.348346
  H      -8.656053     -2.867083      4.662696
  H      -6.940582     -3.262104      4.627769
  H      -9.292420     -0.551997      4.020555
  H      -8.512641      1.740541      3.408292
  H      -5.273226     -1.425362      5.303499
  H      -7.124739     -3.267717      9.081620
  N      -4.310282      3.824333      2.272754
  H      -4.936241      4.061225      1.498748
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.168316745611
  N      -3.109404      3.973117      5.045278
  Mo     -3.787682      2.713127      3.541601
  N      -4.393891      1.079421      4.711084
  C      -3.448032      0.291179      5.488460
  C      -2.298678      1.151435      5.986302
  N      -1.651767      1.853692      4.866462
  C      -0.908567      3.058390      5.260237
  C      -1.895555      4.055370      5.831697
  C      -0.836150      0.950236      4.029433
  C      -1.022326      1.378461      2.586696
  N      -2.439444      1.609606      2.390365
  H      -1.475591      5.076061      5.791624
  H      -2.108377      3.842016      6.894479
  H      -0.436034      3.463118      4.353618
  H      -0.109942      2.824780      5.987463
  H      -0.631076      0.617264      1.896706
  H      -0.477939      2.311903      2.373935
  H      -1.211736     -0.074053      4.150999
  H       0.219511      0.966145      4.352065
  H      -3.942435     -0.152791      6.367330
  H      -3.066049     -0.555104      4.885279
  H      -2.689857      1.894956      6.691403
  H      -1.566863      0.522777      6.528831
  C     -10.417006      0.794683      6.772886
  C      -9.293078      1.684526      7.267183
  O      -9.405962      2.916818      7.302763
  N      -8.170214      1.001138      7.679823
  C      -6.991687      1.527000      8.227280
  C      -5.896222      0.655366      8.391800
  C      -4.697908      1.119995      8.925669
  C      -4.586299      2.455113      9.301131
  F      -3.381203      2.892674      9.748591
  C      -5.655379      3.349737      9.162076
  C      -5.516929      4.799904      9.525596
  O      -4.904204      5.165081     10.514356
  C      -6.114521      5.823911      8.534603
  C      -5.835869      5.389558      7.121531
  C      -6.866307      4.980580      6.260077
  C      -6.550202      4.266155      5.105130
  N      -5.288393      3.961965      4.810631
  C      -4.277058      4.465240      5.556724
  C      -4.507257      5.201463      6.725483
  C      -6.856345      2.867528      8.619107
  C      -3.194510     -3.702480      8.504304
  C      -3.270165     -3.418733      7.016405
  O      -4.302131     -3.067168      6.456702
  N      -2.098411     -3.621168      6.334899
  C      -1.849712     -3.495629      4.952722
  C      -0.511900     -3.340051      4.541693
  C      -0.192449     -3.245247      3.191369
  C      -1.212760     -3.284567      2.248460
  F      -0.846318     -3.195926      0.939245
  C      -2.556969     -3.442226      2.612441
  C      -3.717804     -3.542859      1.659456
  O      -4.732422     -4.128897      2.004791
  C      -3.694937     -2.759253      0.342386
  C      -3.961242     -1.323100      0.718154
  C      -5.285671     -0.858147      0.820963
  C      -5.523815      0.378944      1.409384
  N      -4.534180      1.128603      1.902400
  C      -3.243535      0.731058      1.739052
  C      -2.918431     -0.493518      1.123671
  C      -2.855492     -3.555421      3.984210
  C      -4.919863     -5.606787     12.514587
  C      -5.062517     -5.834438     11.033745
  O      -4.246900     -6.486030     10.384528
  N      -6.176336     -5.257476     10.464664
  C      -6.508826     -5.303204      9.096124
  C      -6.315843     -6.464698      8.333130
  C      -6.665583     -6.474967      6.988210
  C      -7.187089     -5.330790      6.404711
  F      -7.540904     -5.400572      5.099139
  C      -7.373751     -4.148002      7.128516
  C      -7.778778     -2.835023      6.565733
  O      -8.093619     -1.921240      7.335179
  C      -7.696523     -2.590002      5.065357
  C      -7.342976     -1.165584      4.728883
  C      -8.268514     -0.260164      4.198228
  C      -7.821344      1.019070      3.862512
  N      -6.567687      1.439753      4.043594
  C      -5.667427      0.581043      4.580225
  C      -6.030421     -0.739368      4.924746
  C      -7.039907     -4.173095      8.492315
  H     -10.776647      1.182028      5.809169
  H     -10.125772     -0.259179      6.665701
  H     -11.251002      0.863338      7.485999
  H      -8.166455     -0.013276      7.511827
  H      -5.986607     -0.389418      8.086964
  H      -3.839136      0.456515      9.048697
  H      -5.656569      6.791537      8.782322
  H      -7.198465      5.907065      8.710369
  H      -7.912049      5.113591      6.535088
  H      -7.319713      3.860374      4.450976
  H      -3.681979      5.524247      7.361382
  H      -7.708362      3.531734      8.494782
  H      -2.186488     -3.598557      8.915671
  H      -3.872326     -3.027317      9.030198
  H      -3.533535     -4.732401      8.696078
  H      -1.293050     -3.856020      6.904565
  H       0.284831     -3.305339      5.287654
  H       0.841800     -3.149939      2.856481
  H      -2.732183     -2.863087     -0.167943
  H      -4.499743     -3.158833     -0.284633
  H      -6.119955     -1.472305      0.484780
  H      -6.536133      0.763361      1.529129
  H      -1.883585     -0.824030      1.044774
  H      -3.895037     -3.697295      4.275150
  H      -4.964264     -6.574923     13.019958
  H      -3.927750     -5.182285     12.709694
  H      -5.690780     -4.952823     12.937425
  H      -6.723708     -4.628811     11.044158
  H      -5.898363     -7.352146      8.795203
  H      -6.548661     -7.370887      6.383392
  H      -8.672769     -2.871102      4.637185
  H      -6.959472     -3.269254      4.618206
  H      -9.309707     -0.541402      4.038067
  H      -8.514526      1.748522      3.431658
  H      -5.291906     -1.446441      5.302295
  H      -7.169124     -3.252549      9.057826
  N      -4.296756      3.820266      2.296932
  H      -4.919349      4.064037      1.523181
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.168331614431
  N      -3.101084      3.985015      5.033603
  Mo     -3.779296      2.723924      3.531648
  N      -4.390786      1.094415      4.700051
  C      -3.449037      0.302613      5.477105
  C      -2.299101      1.158440      5.976026
  N      -1.651491      1.860069      4.857122
  C      -0.906018      3.063905      5.252381
  C      -1.889231      4.063642      5.822163
  C      -0.835352      0.954553      4.020524
  C      -1.019172      1.382309      2.578207
  N      -2.435184      1.616216      2.381445
  H      -1.467290      5.082157      5.783479
  H      -2.104253      3.851686      6.884100
  H      -0.431598      3.466963      4.346993
  H      -0.109377      2.827838      5.979820
  H      -0.629617      0.619960      1.888405
  H      -0.473412      2.314660      2.365232
  H      -1.211458     -0.069617      4.141445
  H       0.219221      0.969534      4.345173
  H      -3.945656     -0.140154      6.354754
  H      -3.069844     -0.544573      4.873316
  H      -2.688268      1.901280      6.682190
  H      -1.569520      0.528569      6.515964
  C     -10.449333      0.839056      6.726418
  C      -9.325178      1.730161      7.219064
  O      -9.425240      2.971749      7.225020
  N      -8.217958      1.034074      7.664431
  C      -7.041230      1.549401      8.221905
  C      -5.965465      0.659561      8.409338
  C      -4.764722      1.109510      8.946466
  C      -4.633192      2.447403      9.307283
  F      -3.426971      2.868050      9.762901
  C      -5.683878      3.359215      9.149446
  C      -5.525420      4.808514      9.507372
  O      -4.923205      5.168198     10.503857
  C      -6.113191      5.838610      8.517572
  C      -5.829581      5.409701      7.104491
  C      -6.857191      5.012121      6.237112
  C      -6.539566      4.298176      5.082316
  N      -5.278238      3.985113      4.792983
  C      -4.269129      4.482062      5.543286
  C      -4.500539      5.218277      6.712149
  C      -6.886807      2.892144      8.600441
  C      -3.182592     -3.660094      8.540919
  C      -3.268100     -3.388894      7.057315
  O      -4.304837     -2.991075      6.510473
  N      -2.099539     -3.632484      6.366789
  C      -1.856677     -3.514019      4.985331
  C      -0.519027     -3.378480      4.572362
  C      -0.202928     -3.285658      3.222843
  C      -1.225853     -3.311212      2.282241
  F      -0.861379     -3.230551      0.974088
  C      -2.570612     -3.449446      2.647322
  C      -3.735021     -3.535020      1.695475
  O      -4.746735     -4.131836      2.030381
  C      -3.701321     -2.763392      0.368009
  C      -3.964363     -1.321155      0.727130
  C      -5.287350     -0.852763      0.827011
  C      -5.522438      0.387610      1.409062
  N      -4.530505      1.137763      1.896789
  C      -3.241754      0.737643      1.733695
  C      -2.919878     -0.489585      1.124549
  C      -2.866331     -3.557274      4.018989
  C      -4.830693     -5.737507     12.498676
  C      -5.003284     -5.935081     11.008223
  O      -4.208109     -6.592463     10.333197
  N      -6.114852     -5.320215     10.460382
  C      -6.473312     -5.340739      9.093137
  C      -6.322917     -6.506087      8.312298
  C      -6.696805     -6.493525      6.970836
  C      -7.202283     -5.324519      6.408173
  F      -7.582050     -5.372691      5.105273
  C      -7.349357     -4.138187      7.149688
  C      -7.738568     -2.808215      6.602255
  O      -8.053764     -1.897661      7.377854
  C      -7.687322     -2.571960      5.095562
  C      -7.336534     -1.151066      4.740990
  C      -8.264456     -0.252112      4.202776
  C      -7.817914      1.022424      3.845555
  N      -6.563832      1.446010      4.018248
  C      -5.663239      0.594932      4.567210
  C      -6.023228     -0.722368      4.924108
  C      -6.989222     -4.183845      8.510090
  H     -10.788405      1.207645      5.745308
  H     -10.169354     -0.224977      6.648412
  H     -11.292711      0.935297      7.427508
  H      -8.224663      0.014142      7.513949
  H      -6.073147     -0.388974      8.118937
  H      -3.919404      0.431834      9.083085
  H      -5.652487      6.802822      8.770769
  H      -7.197051      5.926558      8.689122
  H      -7.902754      5.150217      6.508686
  H      -7.307433      3.898646      4.424231
  H      -3.677204      5.534956      7.351761
  H      -7.724578      3.568901      8.461466
  H      -2.157900     -3.589959      8.938266
  H      -3.834385     -2.949888      9.067361
  H      -3.558016     -4.677997      8.744563
  H      -1.290819     -3.889922      6.929543
  H       0.280310     -3.354194      5.316136
  H       0.830689     -3.201811      2.886784
  H      -2.736754     -2.876929     -0.137677
  H      -4.504858     -3.166590     -0.259311
  H      -6.123300     -1.468839      0.497990
  H      -6.534314      0.772827      1.531541
  H      -1.886526     -0.822229      1.047964
  H      -3.905525     -3.681416      4.311247
  H      -4.884938     -6.720085     12.988916
  H      -3.827110     -5.338630     12.690638
  H      -5.581658     -5.070518     12.945869
  H      -6.638297     -4.685068     11.057440
  H      -5.920061     -7.415339      8.758743
  H      -6.612467     -7.391336      6.352287
  H      -8.674123     -2.855512      4.686293
  H      -6.958240     -3.255781      4.638366
  H      -9.306496     -0.535567      4.050577
  H      -8.512972      1.746255      3.407382
  H      -5.282844     -1.423389      5.307746
  H      -7.085354     -3.259696      9.089470
  N      -4.283233      3.827441      2.283848
  H      -4.902661      4.066577      1.505457
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.166052259071
  N      -3.102645      3.975808      5.053159
  Mo     -3.784842      2.735464      3.539516
  N      -4.377999      1.084965      4.684226
  C      -3.426705      0.282307      5.432062
  C      -2.274856      1.129366      5.934900
  N      -1.641947      1.858100      4.824014
  C      -0.901365      3.060657      5.236627
  C      -1.884894      4.046630      5.832301
  C      -0.825727      0.976327      3.964504
  C      -1.023746      1.432419      2.535518
  N      -2.443480      1.660934      2.354247
  H      -1.468999      5.067557      5.806811
  H      -2.089978      3.816112      6.892215
  H      -0.436763      3.482472      4.334928
  H      -0.096651      2.814665      5.952694
  H      -0.635086      0.688692      1.827431
  H      -0.485727      2.371139      2.337371
  H      -1.193587     -0.051709      4.067197
  H       0.230964      0.993679      4.281573
  H      -3.914316     -0.179675      6.302727
  H      -3.052423     -0.548113      4.807627
  H      -2.661192      1.852897      6.660205
  H      -1.535486      0.492054      6.451983
  C     -10.450518      0.850986      6.704764
  C      -9.318563      1.684145      7.237447
  O      -9.417337      2.886769      7.349689
  N      -8.215066      0.977135      7.622130
  C      -7.037822      1.457625      8.198389
  C      -5.968360      0.563170      8.349310
  C      -4.767275      0.985204      8.901574
  C      -4.624555      2.303948      9.301153
  F      -3.413712      2.702310      9.759092
  C      -5.666582      3.223259      9.172139
  C      -5.492859      4.662301      9.552996
  O      -4.899854      4.997780     10.560900
  C      -6.096515      5.715181      8.597205
  C      -5.821703      5.330371      7.172231
  C      -6.854466      4.947374      6.307216
  C      -6.543740      4.260565      5.138771
  N      -5.282519      3.966422      4.831122
  C      -4.269873      4.454382      5.579883
  C      -4.494324      5.161679      6.763161
  C      -6.876099      2.777771      8.624546
  C      -3.145364     -3.649348      8.500194
  C      -3.247111     -3.389124      7.026143
  O      -4.288825     -2.972843      6.502059
  N      -2.084748     -3.644341      6.319140
  C      -1.853657     -3.520446      4.938831
  C      -0.519066     -3.384051      4.522188
  C      -0.209798     -3.278653      3.174014
  C      -1.236879     -3.292695      2.237740
  F      -0.879188     -3.200953      0.930232
  C      -2.579693     -3.427439      2.605227
  C      -3.748325     -3.489733      1.654382
  O      -4.751973     -4.110908      1.966476
  C      -3.703299     -2.715318      0.325057
  C      -3.967110     -1.271758      0.683495
  C      -5.291143     -0.808689      0.790589
  C      -5.529032      0.424791      1.385611
  N      -4.538932      1.173363      1.880023
  C      -3.249308      0.782846      1.702900
  C      -2.923471     -0.435561      1.077305
  C      -2.868861     -3.550742      3.976336
  C      -5.008626     -5.543962     12.632576
  C      -5.101512     -5.750717     11.136423
  O      -4.262357     -6.386273     10.504549
  N      -6.204406     -5.185008     10.539556
  C      -6.505942     -5.243018      9.165401
  C      -6.292630     -6.412789      8.421495
  C      -6.611533     -6.438660      7.070707
  C      -7.122579     -5.301863      6.462087
  F      -7.443971     -5.385900      5.150278
  C      -7.331552     -4.112153      7.166230
  C      -7.727519     -2.811874      6.571941
  O      -8.122744     -1.922782      7.297636
  C      -7.633859     -2.599903      5.069676
  C      -7.300132     -1.178559      4.709575
  C      -8.236504     -0.288886      4.171378
  C      -7.810429      0.998732      3.845597
  N      -6.561375      1.434820      4.026210
  C      -5.648799      0.583803      4.555687
  C      -5.994192     -0.736925      4.901299
  C      -7.029198     -4.120652      8.536796
  H     -10.805900      1.293455      5.775484
  H     -10.173478     -0.186081      6.537625
  H     -11.281513      0.890047      7.422573
  H      -8.227950     -0.018545      7.416498
  H      -6.081968     -0.466944      8.022453
  H      -3.928248      0.303723      9.013150
  H      -5.641067      6.674383      8.872322
  H      -7.180171      5.790010      8.780638
  H      -7.898672      5.066093      6.593350
  H      -7.317581      3.860424      4.486136
  H      -3.666805      5.468311      7.400861
  H      -7.707532      3.459567      8.508161
  H      -2.113957     -3.584677      8.877004
  H      -3.788956     -2.930688      9.033285
  H      -3.522232     -4.658172      8.713998
  H      -1.270422     -3.908598      6.868727
  H       0.283931     -3.366448      5.262360
  H       0.821209     -3.190245      2.835704
  H      -2.735568     -2.830253     -0.175636
  H      -4.503988     -3.117426     -0.308114
  H      -6.126668     -1.427153      0.463171
  H      -6.542026      0.803135      1.517370
  H      -1.888655     -0.761643      0.991969
  H      -3.905493     -3.671455      4.270176
  H      -5.066108     -6.530070     13.123571
  H      -4.024317     -5.112112     12.870610
  H      -5.795304     -4.900980     13.042218
  H      -6.769091     -4.560037     11.103200
  H      -5.886139     -7.296679      8.904659
  H      -6.478505     -7.341687      6.480433
  H      -8.596706     -2.909601      4.636440
  H      -6.880218     -3.271320      4.649323
  H      -9.273399     -0.582676      4.014155
  H      -8.516352      1.720547      3.422177
  H      -5.245825     -1.432509      5.278178
  H      -7.172830     -3.192701      9.086935
  N      -4.302661      3.856704      2.314837
  H      -4.926888      4.094524      1.544386
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.168925872783
  N      -3.112126      3.995457      5.024727
  Mo     -3.790629      2.728840      3.526288
  N      -4.385513      1.093681      4.698844
  C      -3.433448      0.305354      5.468124
  C      -2.283095      1.167820      5.960166
  N      -1.647729      1.878077      4.837381
  C      -0.908266      3.086991      5.230834
  C      -1.895737      4.080861      5.807183
  C      -0.830122      0.980111      3.995126
  C      -1.026159      1.409051      2.553221
  N      -2.445622      1.633609      2.363805
  H      -1.479722      5.103278      5.766729
  H      -2.103373      3.866080      6.870714
  H      -0.441625      3.494952      4.322808
  H      -0.105224      2.854596      5.953601
  H      -0.635578      0.650681      1.859500
  H      -0.487294      2.346246      2.338211
  H      -1.198936     -0.047532      4.117176
  H       0.227004      1.002689      4.314562
  H      -3.921903     -0.141347      6.348770
  H      -3.054494     -0.539481      4.861013
  H      -2.672578      1.906193      6.670821
  H      -1.543268      0.541023      6.494388
  C     -10.416637      0.802142      6.781210
  C      -9.289659      1.685369      7.275357
  O      -9.399422      2.912106      7.321228
  N      -8.168836      1.001862      7.680712
  C      -6.989257      1.524142      8.228853
  C      -5.896310      0.651185      8.390593
  C      -4.694746      1.113618      8.920486
  C      -4.577246      2.448780      9.293060
  F      -3.368549      2.885074      9.733659
  C      -5.643969      3.345391      9.155446
  C      -5.499956      4.796907      9.513138
  O      -4.894811      5.163491     10.506419
  C      -6.111496      5.820942      8.529255
  C      -5.836014      5.398366      7.112744
  C      -6.868100      4.989601      6.253119
  C      -6.554245      4.277774      5.096319
  N      -5.292179      3.978607      4.796294
  C      -4.280121      4.484248      5.540343
  C      -4.507891      5.219063      6.711002
  C      -6.849700      2.863403      8.621127
  C      -3.185652     -3.694092      8.523831
  C      -3.264283     -3.401804      7.042063
  O      -4.298364     -3.021129      6.492532
  N      -2.093247     -3.625876      6.354575
  C      -1.848824     -3.499696      4.974257
  C      -0.511929     -3.352592      4.563022
  C      -0.195203     -3.257542      3.214335
  C      -1.217206     -3.290509      2.273065
  F      -0.852403     -3.208108      0.965631
  C      -2.561269     -3.437992      2.636746
  C      -3.724221     -3.531941      1.684007
  O      -4.729524     -4.140237      2.015777
  C      -3.695386     -2.757239      0.358324
  C      -3.964900     -1.316242      0.719600
  C      -5.290593     -0.856033      0.825978
  C      -5.530700      0.382924      1.409531
  N      -4.541443      1.139585      1.893332
  C      -3.250401      0.747949      1.723114
  C      -2.923097     -0.477401      1.111517
  C      -2.857360     -3.549828      4.007372
  C      -4.972265     -5.699377     12.551045
  C      -5.094699     -5.893904     11.055064
  O      -4.277604     -6.541866     10.404920
  N      -6.196806     -5.298815     10.478876
  C      -6.519362     -5.328958      9.105032
  C      -6.334219     -6.490583      8.334849
  C      -6.676226     -6.487285      6.986336
  C      -7.183059     -5.330308      6.406494
  F      -7.528900     -5.386610      5.096558
  C      -7.361330     -4.146975      7.136982
  C      -7.750078     -2.825115      6.575150
  O      -8.083366     -1.915942      7.338827
  C      -7.670011     -2.587963      5.073313
  C      -7.321994     -1.165097      4.728191
  C      -8.253622     -0.267562      4.195497
  C      -7.817074      1.015096      3.862836
  N      -6.565345      1.443339      4.039618
  C      -5.657803      0.590347      4.573904
  C      -6.011789     -0.731082      4.921572
  C      -7.035028     -4.184429      8.503968
  H     -10.780123      1.194543      5.822108
  H     -10.128051     -0.248868      6.667102
  H     -11.247201      0.867435      7.498807
  H      -8.168354     -0.009803      7.510233
  H      -5.991718     -0.393523      8.087467
  H      -3.837807      0.449419      9.039642
  H      -5.660214      6.791146      8.779376
  H      -7.195611      5.894564      8.710911
  H      -7.913373      5.114698      6.533721
  H      -7.326154      3.865590      4.446292
  H      -3.681065      5.542995      7.345242
  H      -7.700042      3.528331      8.498539
  H      -2.169071     -3.610085      8.929595
  H      -3.852746     -3.007202      9.056067
  H      -3.541910     -4.720575      8.711078
  H      -1.285485     -3.879069      6.918221
  H       0.286678     -3.323725      5.307490
  H       0.838116     -3.166647      2.879539
  H      -2.730266     -2.865608     -0.147529
  H      -4.497108     -3.163472     -0.269747
  H      -6.124700     -1.477206      0.500436
  H      -6.544405      0.762100      1.535538
  H      -1.887161     -0.802681      1.028550
  H      -3.895865     -3.683163      4.298662
  H      -5.037895     -6.684947     13.036897
  H      -3.977299     -5.288980     12.776444
  H      -5.740565     -5.043047     12.975821
  H      -6.742928     -4.670568     11.060539
  H      -5.930806     -7.390073      8.795194
  H      -6.564486     -7.382628      6.375537
  H      -8.645381     -2.874820      4.646759
  H      -6.930722     -3.266795      4.630478
  H      -9.293492     -0.554914      4.039169
  H      -8.518269      1.741032      3.439276
  H      -5.267929     -1.432690      5.299258
  H      -7.157087     -3.262900      9.074858
  N      -4.308237      3.831632      2.279787
  H      -4.932994      4.061272      1.501623
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.168604548769
  N      -3.094260      3.950455      5.066983
  Mo     -3.770139      2.706914      3.551721
  N      -4.391922      1.069562      4.705702
  C      -3.455568      0.267025      5.476348
  C      -2.304445      1.112875      5.984481
  N      -1.653107      1.821754      4.873663
  C      -0.904501      3.018588      5.282766
  C      -1.885716      4.016229      5.860080
  C      -0.838190      0.921314      4.031307
  C      -1.013516      1.362977      2.593750
  N      -2.427091      1.604937      2.393552
  H      -1.460069      5.032770      5.833453
  H      -2.105226      3.794146      6.918916
  H      -0.426201      3.428552      4.382789
  H      -0.111036      2.771855      6.010007
  H      -0.623688      0.606185      1.898437
  H      -0.463611      2.293945      2.392556
  H      -1.220740     -0.100128      4.141135
  H       0.214565      0.927224      4.359208
  H      -3.956225     -0.181100      6.348260
  H      -3.078371     -0.576207      4.866139
  H      -2.692201      1.849801      6.697539
  H      -1.577971      0.475755      6.517829
  C     -10.459051      0.872181      6.677035
  C      -9.340473      1.736064      7.206558
  O      -9.440982      2.966196      7.251147
  N      -8.239211      1.030079      7.644075
  C      -7.066848      1.528153      8.221509
  C      -5.997991      0.631203      8.408061
  C      -4.801105      1.066534      8.962292
  C      -4.664681      2.398604      9.335766
  F      -3.460127      2.806919      9.803576
  C      -5.707397      3.318069      9.176245
  C      -5.541050      4.763991      9.539508
  O      -4.939281      5.116571     10.538088
  C      -6.114658      5.799571      8.548221
  C      -5.826320      5.371852      7.135333
  C      -6.851341      4.984800      6.261555
  C      -6.531450      4.277354      5.104219
  N      -5.269961      3.963343      4.816299
  C      -4.262719      4.447930      5.574821
  C      -4.496880      5.174180      6.748155
  C      -6.908642      2.863797      8.616040
  C      -3.169629     -3.643267      8.505164
  C      -3.258957     -3.387304      7.022084
  O      -4.298433     -3.013349      6.476296
  N      -2.089334     -3.611659      6.330786
  C      -1.848233     -3.496587      4.948921
  C      -0.511925     -3.352445      4.533746
  C      -0.197581     -3.263852      3.183551
  C      -1.221559     -3.298027      2.244394
  F      -0.859797     -3.216114      0.935119
  C      -2.565038     -3.444016      2.611879
  C      -3.729410     -3.538162      1.660732
  O      -4.741120     -4.133109      2.001473
  C      -3.705056     -2.753408      0.342269
  C      -3.963947     -1.315163      0.715915
  C      -5.285389     -0.843550      0.819755
  C      -5.517084      0.393228      1.410585
  N      -4.523501      1.136986      1.904584
  C      -3.236236      0.732851      1.739548
  C      -2.917648     -0.490925      1.120973
  C      -2.858728     -3.551071      3.984146
  C      -4.788551     -5.585024     12.488107
  C      -4.974719     -5.825469     11.014650
  O      -4.182287     -6.495473     10.353392
  N      -6.093973     -5.229874     10.464524
  C      -6.463014     -5.281419      9.105937
  C      -6.305538     -6.455148      8.344436
  C      -6.689063     -6.471155      7.009310
  C      -7.209627     -5.321578      6.432764
  F      -7.598494     -5.398505      5.137285
  C      -7.362875     -4.126729      7.154652
  C      -7.765203     -2.811821      6.590854
  O      -8.088850     -1.896818      7.357077
  C      -7.702743     -2.583303      5.084343
  C      -7.344574     -1.164473      4.728735
  C      -8.269421     -0.259140      4.195512
  C      -7.819282      1.016903      3.849615
  N      -6.563699      1.435001      4.025904
  C      -5.665364      0.575976      4.566341
  C      -6.029894     -0.742175      4.913983
  C      -6.994938     -4.144915      8.510074
  H     -10.784917      1.270401      5.710955
  H     -10.181035     -0.184306      6.568854
  H     -11.309159      0.951794      7.367757
  H      -8.247752      0.017971      7.472679
  H      -6.108209     -0.411119      8.104640
  H      -3.961402      0.382919      9.099964
  H      -5.648440      6.759543      8.805533
  H      -7.198353      5.895837      8.714295
  H      -7.897164      5.126969      6.529444
  H      -7.297956      3.886132      4.440887
  H      -3.675389      5.481473      7.393095
  H      -7.739824      3.547236      8.474448
  H      -2.150830     -3.546000      8.898907
  H      -3.837489     -2.948454      9.027652
  H      -3.519147     -4.663537      8.716660
  H      -1.279316     -3.852728      6.892505
  H       0.288096     -3.320194      5.276350
  H       0.835476     -3.175883      2.846040
  H      -2.743492     -2.862967     -0.169728
  H      -4.512379     -3.149998     -0.283696
  H      -6.122737     -1.453676      0.484659
  H      -6.527457      0.780943      1.534437
  H      -1.885422     -0.826540      1.042826
  H      -3.897006     -3.679672      4.278545
  H      -4.834491     -6.546407     13.004457
  H      -3.784984     -5.181549     12.654285
  H      -5.537809     -4.909419     12.922765
  H      -6.614972     -4.583689     11.049113
  H      -5.889016     -7.347743      8.800330
  H      -6.599020     -7.376201      6.406258
  H      -8.687413     -2.864246      4.670033
  H      -6.973379     -3.270557      4.635235
  H      -9.312507     -0.537381      4.042717
  H      -8.512681      1.746856      3.418761
  H      -5.292380     -1.448078      5.294849
  H      -7.096138     -3.214162      9.073748
  N      -4.261638      3.822372      2.312523
  H      -4.875046      4.064498      1.533653
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.168941418230
  N      -3.104865      3.985033      5.033884
  Mo     -3.780824      2.723400      3.532369
  N      -4.386267      1.089254      4.698561
  C      -3.439963      0.298338      5.470765
  C      -2.290159      1.157276      5.965772
  N      -1.650436      1.864842      4.844820
  C      -0.906382      3.069343      5.242394
  C      -1.891221      4.063565      5.820094
  C      -0.833827      0.963350      4.004546
  C      -1.020962      1.394788      2.564101
  N      -2.438271      1.625908      2.370030
  H      -1.471982      5.083896      5.784237
  H      -2.102519      3.846070      6.881928
  H      -0.436479      3.477739      4.336666
  H      -0.106361      2.831605      5.965995
  H      -0.630517      0.635958      1.871244
  H      -0.477739      2.329163      2.353141
  H      -1.208537     -0.061547      4.123552
  H       0.221222      0.979720      4.327889
  H      -3.932511     -0.146446      6.349661
  H      -3.061590     -0.547296      4.865024
  H      -2.679058      1.896704      6.675608
  H      -1.554055      0.529112      6.500419
  C     -10.434020      0.823872      6.749681
  C      -9.307136      1.705884      7.244443
  O      -9.412716      2.936853      7.281374
  N      -8.193244      1.014316      7.664519
  C      -7.015944      1.530482      8.219785
  C      -5.932722      0.648738      8.393756
  C      -4.733262      1.102203      8.931420
  C      -4.608810      2.436887      9.301619
  F      -3.402833      2.862790      9.753933
  C      -5.665824      3.341793      9.153357
  C      -5.514178      4.790871      9.513719
  O      -4.912968      5.151851     10.510093
  C      -6.111608      5.819355      8.527767
  C      -5.831228      5.395071      7.113124
  C      -6.860764      4.994343      6.248656
  C      -6.544807      4.284066      5.092069
  N      -5.283118      3.978678      4.797200
  C      -4.273027      4.477291      5.545961
  C      -4.502483      5.209339      6.716741
  C      -6.868835      2.869705      8.608361
  C      -3.189311     -3.694217      8.517462
  C      -3.269733     -3.413494      7.035482
  O      -4.303764     -3.025768      6.487215
  N      -2.098684     -3.634654      6.347448
  C      -1.853187     -3.504362      4.966571
  C      -0.516278     -3.349302      4.556196
  C      -0.198323     -3.246040      3.207043
  C      -1.219145     -3.279960      2.264447
  F      -0.854056     -3.185621      0.956351
  C      -2.562954     -3.436824      2.627146
  C      -3.724002     -3.532396      1.672240
  O      -4.729032     -4.143111      2.002064
  C      -3.695647     -2.753633      0.349580
  C      -3.962662     -1.314357      0.715885
  C      -5.287303     -0.851677      0.823186
  C      -5.525300      0.386317      1.409310
  N      -4.534652      1.140027      1.894637
  C      -3.244677      0.744777      1.725188
  C      -2.919723     -0.479693      1.111334
  C      -2.860426     -3.555438      3.998099
  C      -4.915844     -5.698730     12.543420
  C      -5.053510     -5.888558     11.047403
  O      -4.240330     -6.534763     10.381932
  N      -6.163097     -5.290497     10.485924
  C      -6.498813     -5.318958      9.115001
  C      -6.321875     -6.480413      8.343161
  C      -6.675532     -6.478062      6.997786
  C      -7.184210     -5.321115      6.421532
  F      -7.543646     -5.379185      5.115194
  C      -7.354970     -4.137584      7.153180
  C      -7.748453     -2.817801      6.592742
  O      -8.082394     -1.912702      7.355825
  C      -7.675985     -2.582083      5.089492
  C      -7.328077     -1.160165      4.739226
  C      -8.258415     -0.261385      4.205504
  C      -7.817243      1.017640      3.860344
  N      -6.563766      1.442886      4.032879
  C      -5.659197      0.589300      4.570916
  C      -6.016006     -0.729540      4.924105
  C      -7.018155     -4.174825      8.518258
  H     -10.791349      1.213442      5.786350
  H     -10.148886     -0.231332      6.641591
  H     -11.267148      0.896721      7.465344
  H      -8.197207     -0.000408      7.500698
  H      -6.034251     -0.396257      8.094258
  H      -3.883560      0.430394      9.060686
  H      -5.655239      6.785754      8.780551
  H      -7.195590      5.900874      8.703775
  H      -7.906191      5.126224      6.524521
  H      -7.314219      3.880521      4.436796
  H      -3.677542      5.526600      7.354715
  H      -7.711752      3.540893      8.477538
  H      -2.172004     -3.607164      8.920217
  H      -3.856720     -3.003892      9.046334
  H      -3.544468     -4.718173      8.711757
  H      -1.291409     -3.884826      6.911028
  H       0.281243     -3.318792      5.301596
  H       0.835102     -3.147312      2.873006
  H      -2.730942     -2.861369     -0.157385
  H      -4.498313     -3.156697     -0.278864
  H      -6.122173     -1.469985      0.495398
  H      -6.538124      0.767416      1.535775
  H      -1.884891     -0.807756      1.029419
  H      -3.899082     -3.692762      4.288436
  H      -4.975528     -6.686390     13.026769
  H      -3.919019     -5.289810     12.756434
  H      -5.680851     -5.042565     12.982168
  H      -6.704289     -4.662498     11.075975
  H      -5.916219     -7.379639      8.800271
  H      -6.572173     -7.374413      6.386897
  H      -8.653755     -2.870086      4.667691
  H      -6.938750     -3.261845      4.644346
  H      -9.299476     -0.546414      4.052776
  H      -8.516138      1.743034      3.431258
  H      -5.273550     -1.431463      5.302699
  H      -7.134664     -3.253611      9.090203
  N      -4.287700      3.828977      2.286163
  H      -4.904853      4.055588      1.502799
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.168495507673
  N      -3.119660      4.009323      5.020672
  Mo     -3.790344      2.734109      3.526042
  N      -4.384549      1.099093      4.697573
  C      -3.430560      0.315739      5.470905
  C      -2.282945      1.183608      5.961182
  N      -1.649997      1.894515      4.836715
  C      -0.913696      3.106421      5.229002
  C      -1.903738      4.099078      5.803796
  C      -0.828307      0.996992      3.997112
  C      -1.023845      1.422683      2.553588
  N      -2.443666      1.643216      2.361709
  H      -1.489625      5.122683      5.762374
  H      -2.110973      3.885125      6.867707
  H      -0.448163      3.514478      4.320429
  H      -0.109998      2.876789      5.952169
  H      -0.630143      0.663505      1.862358
  H      -0.486982      2.361174      2.337189
  H      -1.194007     -0.032143      4.120346
  H       0.228662      1.023665      4.318420
  H      -3.918630     -0.129157      6.352772
  H      -3.048889     -0.530248      4.867370
  H      -2.675337      1.922163      6.669924
  H      -1.540059      0.560939      6.497077
  C     -10.413021      0.783243      6.817843
  C      -9.285606      1.674547      7.298325
  O      -9.403039      2.895431      7.349359
  N      -8.156390      1.003840      7.689409
  C      -6.976599      1.535779      8.229200
  C      -5.875267      0.673109      8.384128
  C      -4.674945      1.145160      8.910013
  C      -4.566479      2.480279      9.282984
  F      -3.358677      2.926703      9.718243
  C      -5.641448      3.367410      9.150457
  C      -5.507567      4.820622      9.506048
  O      -4.899058      5.192609     10.495525
  C      -6.122527      5.839251      8.518243
  C      -5.846445      5.412152      7.103171
  C      -6.878088      4.996031      6.245734
  C      -6.562868      4.280153      5.091671
  N      -5.299976      3.984703      4.791273
  C      -4.288868      4.496776      5.533550
  C      -4.517957      5.235231      6.702042
  C      -6.846417      2.874967      8.622485
  C      -3.200035     -3.747739      8.517546
  C      -3.267809     -3.423927      7.039963
  O      -4.297426     -3.028419      6.489361
  N      -2.094218     -3.653336      6.355581
  C      -1.844760     -3.514570      4.977426
  C      -0.506606     -3.363556      4.573540
  C      -0.184602     -3.258489      3.227083
  C      -1.202424     -3.287144      2.280894
  F      -0.831405     -3.200186      0.976037
  C      -2.547857     -3.437618      2.636932
  C      -3.706339     -3.532621      1.678256
  O      -4.711462     -4.144260      2.005079
  C      -3.675804     -2.753477      0.354668
  C      -3.950960     -1.313459      0.718348
  C      -5.278705     -0.859132      0.824705
  C      -5.524160      0.379150      1.407707
  N      -4.538465      1.140861      1.891255
  C      -3.245649      0.754797      1.721212
  C      -2.912697     -0.469399      1.109867
  C      -2.849336     -3.558169      4.005538
  C      -4.948363     -5.705060     12.533075
  C      -5.106629     -5.925265     11.049731
  O      -4.319890     -6.604016     10.405347
  N      -6.198235     -5.307558     10.476478
  C      -6.539484     -5.342717      9.108125
  C      -6.396846     -6.519896      8.346198
  C      -6.751746     -6.516393      7.001049
  C      -7.231664     -5.345650      6.417395
  F      -7.590955     -5.400950      5.110907
  C      -7.372514     -4.149881      7.141695
  C      -7.739059     -2.820574      6.577578
  O      -8.053023     -1.900493      7.340399
  C      -7.660037     -2.589939      5.075502
  C      -7.314274     -1.167868      4.725395
  C      -8.247934     -0.274398      4.189213
  C      -7.815962      1.010024      3.858431
  N      -6.566029      1.442762      4.037480
  C      -5.655954      0.592572      4.572770
  C      -6.005967     -0.729485      4.921021
  C      -7.031435     -4.185479      8.504374
  H     -10.798423      1.178019      5.867668
  H     -10.115065     -0.261832      6.692787
  H     -11.232662      0.833193      7.550450
  H      -8.149349     -0.004610      7.516235
  H      -5.963925     -0.371371      8.080293
  H      -3.812528      0.488781      9.026171
  H      -5.674276      6.811956      8.764853
  H      -7.207061      5.909962      8.699821
  H      -7.923654      5.118147      6.526660
  H      -7.334707      3.860630      4.444844
  H      -3.691425      5.563840      7.335173
  H      -7.703174      3.532066      8.504761
  H      -2.183406     -3.679156      8.933245
  H      -3.866308     -3.064374      9.058275
  H      -3.565424     -4.778031      8.682011
  H      -1.289203     -3.922125      6.920035
  H       0.288880     -3.339334      5.321838
  H       0.849702     -3.164021      2.897733
  H      -2.709110     -2.858013     -0.149222
  H      -4.474793     -3.160631     -0.276745
  H      -6.110182     -1.484118      0.498837
  H      -6.539583      0.753744      1.533410
  H      -1.875217     -0.789498      1.026278
  H      -3.888475     -3.696565      4.291045
  H      -5.040657     -6.673263     13.038676
  H      -3.934342     -5.330814     12.737163
  H      -5.683938     -5.013462     12.950180
  H      -6.714484     -4.656036     11.051873
  H      -6.013946     -7.430749      8.809274
  H      -6.671403     -7.422145      6.395785
  H      -8.635589     -2.878759      4.651401
  H      -6.921393     -3.270386      4.634616
  H      -9.286205     -0.565506      4.030867
  H      -8.519248      1.733345      3.433226
  H      -5.260593     -1.428478      5.300421
  H      -7.121897     -3.253105      9.069496
  N      -4.308191      3.832983      2.274926
  H      -4.928220      4.048105      1.487321
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169029285674
  N      -3.107964      3.990407      5.034032
  Mo     -3.779260      2.724614      3.533956
  N      -4.386379      1.090506      4.698820
  C      -3.440432      0.301800      5.474515
  C      -2.292026      1.162606      5.969650
  N      -1.652170      1.870178      4.848468
  C      -0.909340      3.075800      5.246095
  C      -1.895234      4.070730      5.821556
  C      -0.833331      0.968557      4.010158
  C      -1.018534      1.398231      2.568469
  N      -2.435528      1.628523      2.371662
  H      -1.476282      5.091295      5.785250
  H      -2.107462      3.854320      6.883541
  H      -0.438746      3.483580      4.340453
  H      -0.109885      2.838911      5.970742
  H      -0.626497      0.638473      1.877326
  H      -0.475360      2.332737      2.357113
  H      -1.207397     -0.056622      4.129614
  H       0.221313      0.986192      4.335468
  H      -3.934170     -0.141385      6.353724
  H      -3.060409     -0.544949      4.871188
  H      -2.682668      1.902205      6.678269
  H      -1.555297      0.536047      6.505651
  C     -10.438423      0.812969      6.779162
  C      -9.313245      1.699131      7.269396
  O      -9.424595      2.927047      7.308229
  N      -8.192386      1.015993      7.679054
  C      -7.013733      1.538121      8.227291
  C      -5.924362      0.662567      8.392810
  C      -4.723400      1.121762      8.923696
  C      -4.603212      2.456471      9.294436
  F      -3.395415      2.888959      9.737897
  C      -5.666099      3.355856      9.153198
  C      -5.518587      4.806416      9.510515
  O      -4.916016      5.171219     10.505141
  C      -6.118287      5.831222      8.521592
  C      -5.836835      5.403790      7.107819
  C      -6.865717      4.998861      6.244080
  C      -6.548586      4.285379      5.089512
  N      -5.286315      3.981466      4.795036
  C      -4.277063      4.483090      5.543494
  C      -4.507697      5.218164      6.712698
  C      -6.871038      2.877501      8.616418
  C      -3.190206     -3.703990      8.506604
  C      -3.266596     -3.412936      7.026505
  O      -4.299297     -3.024216      6.478091
  N      -2.094686     -3.640709      6.339554
  C      -1.847596     -3.510640      4.960005
  C      -0.510052     -3.360969      4.552295
  C      -0.190377     -3.261601      3.204438
  C      -1.210182     -3.292052      2.260538
  F      -0.842749     -3.204175      0.953928
  C      -2.554861     -3.441826      2.620514
  C      -3.715050     -3.534404      1.664032
  O      -4.722202     -4.142575      1.993133
  C      -3.685480     -2.751232      0.343937
  C      -3.954311     -1.312826      0.713605
  C      -5.279667     -0.852286      0.820315
  C      -5.519961      0.384962      1.407103
  N      -4.531132      1.140199      1.893813
  C      -3.240536      0.746893      1.725547
  C      -2.913054     -0.476867      1.111101
  C      -2.853902     -3.558708      3.990373
  C      -4.915937     -5.702125     12.538975
  C      -5.063235     -5.901783     11.047551
  O      -4.261777     -6.561846     10.387416
  N      -6.166727     -5.294136     10.484807
  C      -6.507145     -5.324611      9.115705
  C      -6.345560     -6.491560      8.347494
  C      -6.703746     -6.489936      7.003640
  C      -7.202490     -5.328877      6.425654
  F      -7.564839     -5.386321      5.120308
  C      -7.358762     -4.140648      7.154265
  C      -7.742625     -2.817644      6.593019
  O      -8.060819     -1.904108      7.358241
  C      -7.672221     -2.585021      5.089126
  C      -7.324652     -1.163562      4.736035
  C      -8.255852     -0.266705      4.200417
  C      -7.816554      1.012981      3.856095
  N      -6.564117      1.440594      4.030350
  C      -5.658556      0.588689      4.569713
  C      -6.013422     -0.730681      4.922608
  C      -7.016873     -4.176551      8.517455
  H     -10.808905      1.206515      5.823693
  H     -10.145795     -0.237373      6.660992
  H     -11.265200      0.873147      7.502274
  H      -8.191272      0.003527      7.512056
  H      -6.022658     -0.381959      8.091918
  H      -3.869069      0.455038      9.045881
  H      -5.663814      6.799323      8.772061
  H      -7.202593      5.911014      8.697254
  H      -7.911435      5.129896      6.519403
  H      -7.317858      3.877648      4.435791
  H      -3.683213      5.537973      7.350430
  H      -7.718273      3.544595      8.490641
  H      -2.173446     -3.620319      8.912597
  H      -3.858635     -3.016461      9.038100
  H      -3.546637     -4.729366      8.693239
  H      -1.288390     -3.897793      6.903072
  H       0.286756     -3.333239      5.298779
  H       0.843575     -3.168739      2.872351
  H      -2.720258     -2.857119     -0.162334
  H      -4.487193     -3.153016     -0.286594
  H      -6.113299     -1.471428      0.490743
  H      -6.533463      0.764474      1.532512
  H      -1.877646     -0.802918      1.029373
  H      -3.892870     -3.692695      4.278687
  H      -4.990307     -6.683001     13.029896
  H      -3.911343     -5.309374     12.746825
  H      -5.667851     -5.030453     12.972109
  H      -6.697440     -4.656777     11.071511
  H      -5.947373     -7.393792      8.805648
  H      -6.611710     -7.389953      6.395559
  H      -8.650956     -2.873244      4.669425
  H      -6.936061     -3.266328      4.643864
  H      -9.296276     -0.553479      4.046351
  H      -8.515774      1.736792      3.424697
  H      -5.270150     -1.431190      5.302464
  H      -7.122146     -3.251588      9.086719
  N      -4.284345      3.828415      2.285182
  H      -4.897694      4.047491      1.496302
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.168957490683
  N      -3.111021      3.990699      5.030596
  Mo     -3.784199      2.725025      3.530431
  N      -4.383068      1.088448      4.699046
  C      -3.432989      0.301821      5.472041
  C      -2.283996      1.165478      5.963491
  N      -1.648475      1.874916      4.840334
  C      -0.907990      3.082650      5.235865
  C      -1.895886      4.074333      5.814685
  C      -0.830355      0.975518      3.999749
  C      -1.020835      1.405781      2.558585
  N      -2.439246      1.632656      2.364921
  H      -1.479966      5.096632      5.777452
  H      -2.104247      3.856359      6.877319
  H      -0.441470      3.492467      4.328647
  H      -0.105438      2.848120      5.958147
  H      -0.628683      0.647843      1.865751
  H      -0.480251      2.342055      2.346676
  H      -1.202171     -0.050799      4.119915
  H       0.225487      0.995446      4.322058
  H      -3.922930     -0.142537      6.352768
  H      -3.053153     -0.544195      4.867752
  H      -2.674016      1.904233      6.673310
  H      -1.543944      0.540207      6.497803
  C     -10.419522      0.831642      6.737949
  C      -9.295347      1.711297      7.237826
  O      -9.400337      2.941506      7.271650
  N      -8.183976      1.018928      7.665749
  C      -7.010136      1.534888      8.227282
  C      -5.927652      0.652942      8.409821
  C      -4.730872      1.107849      8.952396
  C      -4.608446      2.444239      9.318530
  F      -3.404415      2.871834      9.774754
  C      -5.665159      3.348967      9.162287
  C      -5.514819      4.800228      9.515518
  O      -4.916581      5.166876     10.512175
  C      -6.117235      5.822959      8.525991
  C      -5.838246      5.394600      7.111889
  C      -6.868766      4.985757      6.250925
  C      -6.552832      4.274282      5.094966
  N      -5.290428      3.975446      4.796660
  C      -4.279876      4.479669      5.543076
  C      -4.509414      5.212883      6.713568
  C      -6.865476      2.875325      8.612882
  C      -3.191519     -3.732727      8.504367
  C      -3.267180     -3.439373      7.023438
  O      -4.300529     -3.057163      6.472689
  N      -2.092999     -3.646287      6.338540
  C      -1.844967     -3.506977      4.958666
  C      -0.508587     -3.337223      4.551450
  C      -0.188593     -3.225009      3.203109
  C      -1.207150     -3.264084      2.258506
  F      -0.840292     -3.160582      0.951124
  C      -2.550361     -3.434991      2.618261
  C      -3.708837     -3.535117      1.660803
  O      -4.706801     -4.159422      1.983068
  C      -3.683913     -2.750599      0.341786
  C      -3.956180     -1.313295      0.713037
  C      -5.282665     -0.856085      0.823974
  C      -5.524303      0.380543      1.411897
  N      -4.535608      1.138410      1.895243
  C      -3.244088      0.748265      1.722606
  C      -2.915629     -0.475056      1.107690
  C      -2.849627     -3.563592      3.988111
  C      -4.908396     -5.693639     12.540748
  C      -5.067609     -5.903521     11.053633
  O      -4.280385     -6.580687     10.396625
  N      -6.167704     -5.288223     10.492469
  C      -6.516873     -5.323627      9.126412
  C      -6.365473     -6.494664      8.361498
  C      -6.727612     -6.494584      7.018771
  C      -7.220778     -5.331708      6.438834
  F      -7.588011     -5.391057      5.135144
  C      -7.368480     -4.140185      7.164623
  C      -7.745716     -2.815769      6.600660
  O      -8.077293     -1.906588      7.360748
  C      -7.672196     -2.586131      5.096856
  C      -7.323030     -1.165396      4.742670
  C      -8.254621     -0.267635      4.209745
  C      -7.814861      1.011585      3.865132
  N      -6.561972      1.438198      4.037191
  C      -5.655603      0.585827      4.574112
  C      -6.010898     -0.733867      4.926692
  C      -7.022956     -4.174191      8.526692
  H     -10.771347      1.219964      5.774921
  H     -10.135264     -0.222850      6.631882
  H     -11.255068      0.906635      7.447514
  H      -8.186923      0.004716      7.503353
  H      -6.027362     -0.393078      8.112489
  H      -3.881406      0.436032      9.087832
  H      -5.663686      6.792162      8.774353
  H      -7.201466      5.901422      8.703182
  H      -7.914385      5.113200      6.529146
  H      -7.323093      3.864472      4.442653
  H      -3.683770      5.535159      7.349473
  H      -7.707465      3.547106      8.473982
  H      -2.177294     -3.641388      8.913391
  H      -3.866075     -3.052117      9.035595
  H      -3.540119     -4.761259      8.688950
  H      -1.286448     -3.894150      6.903508
  H       0.287001     -3.302509      5.298573
  H       0.844680     -3.114994      2.871384
  H      -2.718603     -2.852856     -0.165199
  H      -4.484819     -3.154400     -0.288695
  H      -6.115975     -1.477197      0.496847
  H      -6.538507      0.757681      1.540491
  H      -1.879331     -0.798712      1.023068
  H      -3.887595     -3.714158      4.276149
  H      -4.991234     -6.667934     13.039725
  H      -3.897923     -5.312274     12.739330
  H      -5.649396     -5.009616     12.971761
  H      -6.686988     -4.640760     11.076608
  H      -5.970582     -7.398264      8.820938
  H      -6.642403     -7.397211      6.413080
  H      -8.650407     -2.873850      4.675908
  H      -6.935858     -3.268301      4.654291
  H      -9.295897     -0.553133      4.059077
  H      -8.514493      1.736451      3.436968
  H      -5.267503     -1.435675      5.303811
  H      -7.120391     -3.246035      9.093337
  N      -4.294607      3.829479      2.282705
  H      -4.912217      4.048368      1.497734
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169038258975
  N      -3.107870      3.989602      5.032641
  Mo     -3.777347      2.722058      3.533402
  N      -4.385161      1.088839      4.699618
  C      -3.439598      0.301693      5.477360
  C      -2.291326      1.163677      5.970852
  N      -1.651836      1.869881      4.848500
  C      -0.909146      3.075962      5.245170
  C      -1.895398      4.070767      5.820372
  C      -0.832441      0.967083      4.011879
  C      -1.016472      1.395268      2.569641
  N      -2.433315      1.625563      2.371543
  H      -1.476748      5.091432      5.783625
  H      -2.107507      3.854639      6.882438
  H      -0.438921      3.483396      4.339181
  H      -0.109587      2.839609      5.969801
  H      -0.623918      0.634775      1.879589
  H      -0.473005      2.329556      2.357863
  H      -1.206791     -0.057970      4.132119
  H       0.221942      0.984971      4.338017
  H      -3.933621     -0.139379      6.357478
  H      -3.059483     -0.546294      4.875980
  H      -2.682026      1.904215      6.678452
  H      -1.554191      0.538303      6.507572
  C     -10.438287      0.817043      6.779690
  C      -9.310592      1.704753      7.262421
  O      -9.421612      2.932442      7.300857
  N      -8.190725      1.020821      7.674685
  C      -7.013282      1.543289      8.223970
  C      -5.924645      0.667432      8.394192
  C      -4.725214      1.127275      8.927353
  C      -4.606090      2.462780      9.295974
  F      -3.400037      2.895547      9.743032
  C      -5.668457      3.362110      9.150604
  C      -5.521935      4.812958      9.506696
  O      -4.919808      5.178931     10.501009
  C      -6.120070      5.836161      8.515533
  C      -5.837820      5.405731      7.102816
  C      -6.866271      4.999306      6.239317
  C      -6.548500      4.284348      5.085776
  N      -5.286095      3.980296      4.792037
  C      -4.277299      4.482889      5.540548
  C      -4.508519      5.219373      6.708798
  C      -6.871613      2.883363      8.610951
  C      -3.202846     -3.727610      8.505617
  C      -3.274486     -3.431560      7.025658
  O      -4.305418     -3.039625      6.474314
  N      -2.099750     -3.648462      6.342295
  C      -1.849411     -3.510227      4.963414
  C      -0.512158     -3.343879      4.558984
  C      -0.189864     -3.233653      3.211666
  C      -1.206902     -3.271626      2.265344
  F      -0.837287     -3.171581      0.959178
  C      -2.551027     -3.439129      2.622232
  C      -3.707907     -3.539343      1.662730
  O      -4.709581     -4.158026      1.986814
  C      -3.680404     -2.754559      0.343632
  C      -3.951003     -1.316800      0.714705
  C      -5.276823     -0.857723      0.823023
  C      -5.517815      0.379430      1.409832
  N      -4.529242      1.135984      1.895211
  C      -3.238366      0.743485      1.726178
  C      -2.910286     -0.480047      1.111708
  C      -2.852662     -3.565453      3.991257
  C      -4.892660     -5.707462     12.526871
  C      -5.053867     -5.911378     11.038330
  O      -4.260186     -6.577011     10.373313
  N      -6.158292     -5.297623     10.482661
  C      -6.508862     -5.327466      9.116155
  C      -6.357459     -6.495263      8.346162
  C      -6.722023     -6.490861      7.003784
  C      -7.217813     -5.326861      6.429210
  F      -7.586218     -5.381268      5.125223
  C      -7.365295     -4.138465      7.159876
  C      -7.744889     -2.813374      6.600567
  O      -8.062560     -1.900974      7.366004
  C      -7.677025     -2.581572      5.096485
  C      -7.327216     -1.161215      4.741699
  C      -8.257390     -0.263300      4.206263
  C      -7.815774      1.014702      3.858690
  N      -6.562465      1.440342      4.031161
  C      -5.657951      0.587830      4.571340
  C      -6.014825     -0.730717      4.925759
  C      -7.016777     -4.176607      8.521475
  H     -10.813244      1.207559      5.824185
  H     -10.146690     -0.234119      6.663531
  H     -11.261764      0.879536      7.506882
  H      -8.190136      0.007429      7.510773
  H      -6.022470     -0.378050      8.095650
  H      -3.871543      0.460114      9.053805
  H      -5.665399      6.804521      8.764465
  H      -7.204439      5.916766      8.690050
  H      -7.912080      5.130859      6.514033
  H      -7.317364      3.876167      4.431979
  H      -3.684386      5.539949      7.346555
  H      -7.718479      3.550397      8.481985
  H      -2.187911     -3.642574      8.916134
  H      -3.874990     -3.043730      9.036573
  H      -3.557573     -4.754746      8.687734
  H      -1.294686     -3.902457      6.907787
  H       0.282245     -3.310165      5.307466
  H       0.844032     -3.126232      2.881975
  H      -2.714847     -2.858285     -0.162585
  H      -4.481295     -3.157086     -0.287575
  H      -6.110170     -1.477674      0.494165
  H      -6.531616      0.757944      1.536229
  H      -1.874591     -0.805180      1.029391
  H      -3.891222     -3.714290      4.277116
  H      -4.968848     -6.685117     13.021688
  H      -3.884199     -5.321703     12.723979
  H      -5.636686     -5.029043     12.964203
  H      -6.680239     -4.655342     11.071854
  H      -5.960981     -7.399920      8.801528
  H      -6.636560     -7.390798      6.394062
  H      -8.657108     -2.868260      4.678637
  H      -6.942822     -3.264609      4.650465
  H      -9.298687     -0.548116      4.054655
  H      -8.514022      1.739287      3.427396
  H      -5.272518     -1.432570      5.305014
  H      -7.113863     -3.250714      9.091871
  N      -4.280511      3.824822      2.282410
  H      -4.891803      4.039059      1.490733
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.168901107508
  N      -3.111311      3.987118      5.039954
  Mo     -3.783392      2.726032      3.536213
  N      -4.387822      1.089535      4.701387
  C      -3.442048      0.297763      5.473230
  C      -2.292498      1.156107      5.969568
  N      -1.654097      1.867253      4.849786
  C      -0.912131      3.073151      5.249266
  C      -1.898178      4.067009      5.826750
  C      -0.835943      0.968076      4.008436
  C      -1.022277      1.400961      2.567646
  N      -2.439354      1.631516      2.371783
  H      -1.480286      5.087902      5.792177
  H      -2.109527      3.848716      6.888563
  H      -0.442578      3.482724      4.343981
  H      -0.111878      2.835580      5.972874
  H      -0.630699      0.642969      1.874194
  H      -0.479327      2.336165      2.358095
  H      -1.210206     -0.057255      4.125932
  H       0.218963      0.984854      4.333112
  H      -3.935641     -0.147725      6.351193
  H      -3.063504     -0.547702      4.867011
  H      -2.681772      1.892847      6.681602
  H      -1.555029      0.527572      6.501972
  C     -10.422253      0.816267      6.749518
  C      -9.301408      1.698130      7.251979
  O      -9.408681      2.926831      7.282716
  N      -8.185074      1.012630      7.673106
  C      -7.009327      1.532465      8.230208
  C      -5.921484      0.655181      8.403694
  C      -4.722935      1.113181      8.942306
  C      -4.603484      2.448629      9.312241
  F      -3.397320      2.880332      9.761991
  C      -5.665125      3.349544      9.163593
  C      -5.518639      4.801072      9.519188
  O      -4.918129      5.167935     10.514845
  C      -6.122752      5.823987      8.530318
  C      -5.841106      5.397580      7.116026
  C      -6.869679      4.993566      6.251529
  C      -6.552130      4.282257      5.095675
  N      -5.289612      3.979748      4.800116
  C      -4.280504      4.479627      5.550176
  C      -4.511997      5.212479      6.720903
  C      -6.867830      2.871998      8.620112
  C      -3.177625     -3.693546      8.491790
  C      -3.257684     -3.403283      7.013254
  O      -4.295617     -3.032425      6.467460
  N      -2.084532     -3.631445      6.324113
  C      -1.841594     -3.510116      4.944889
  C      -0.505001     -3.372539      4.534549
  C      -0.188964     -3.285685      3.186961
  C      -1.211656     -3.313139      2.245884
  F      -0.847746     -3.240025      0.939700
  C      -2.555755     -3.448338      2.608377
  C      -3.718999     -3.536963      1.654533
  O      -4.726503     -4.144595      1.985414
  C      -3.693628     -2.746004      0.338491
  C      -3.961426     -1.308483      0.713761
  C      -5.286434     -0.847667      0.823659
  C      -5.525450      0.388663      1.412867
  N      -4.535555      1.143157      1.898928
  C      -3.245558      0.749949      1.727263
  C      -2.919596     -0.473148      1.110899
  C      -2.851066     -3.556029      3.978137
  C      -4.945454     -5.687097     12.561258
  C      -5.074001     -5.886013     11.066396
  O      -4.267039     -6.547884     10.416491
  N      -6.170554     -5.279380     10.491696
  C      -6.499708     -5.312524      9.120132
  C      -6.323621     -6.476472      8.352813
  C      -6.674698     -6.477837      7.007118
  C      -7.181480     -5.323017      6.426653
  F      -7.537307     -5.383550      5.119945
  C      -7.352014     -4.137817      7.154365
  C      -7.747414     -2.820663      6.591240
  O      -8.072460     -1.907742      7.356596
  C      -7.672944     -2.586590      5.087674
  C      -7.325117     -1.164767      4.737033
  C      -8.257603     -0.267479      4.204523
  C      -7.819792      1.013227      3.864084
  N      -6.567076      1.440736      4.037055
  C      -5.659987      0.588237      4.573024
  C      -6.013913     -0.731786      4.923521
  C      -7.016044     -4.170097      8.518730
  H     -10.773844      1.202619      5.785959
  H     -10.134854     -0.236228      6.645126
  H     -11.259311      0.889451      7.455886
  H      -8.184728      0.000636      7.507559
  H      -6.018608     -0.389414      8.102274
  H      -3.869826      0.445162      9.070223
  H      -5.671048      6.793741      8.780057
  H      -7.207317      5.900534      8.706473
  H      -7.915459      5.123429      6.527201
  H      -7.321673      3.875012      4.441461
  H      -3.687734      5.531545      7.359511
  H      -7.713731      3.540508      8.488145
  H      -2.160375     -3.603929      8.896024
  H      -3.850427     -3.009448      9.024035
  H      -3.527924     -4.720773      8.678683
  H      -1.275084     -3.888716      6.885282
  H       0.294341     -3.347268      5.278827
  H       0.844290     -3.205616      2.853028
  H      -2.730175     -2.850408     -0.171501
  H      -4.497363     -3.144948     -0.291363
  H      -6.120936     -1.465812      0.494126
  H      -6.538650      0.768039      1.540546
  H      -1.884260     -0.798346      1.026153
  H      -3.888997     -3.679664      4.268889
  H      -5.028037     -6.669907     13.051407
  H      -3.942845     -5.293821     12.782223
  H      -5.701149     -5.015423     12.985692
  H      -6.706999     -4.641753     11.072964
  H      -5.920632     -7.374500      8.813301
  H      -6.570913     -7.375792      6.399842
  H      -8.650691     -2.873406      4.665253
  H      -6.935513     -3.267136      4.644009
  H      -9.298275     -0.554165      4.051896
  H      -8.520248      1.737945      3.436397
  H      -5.269407     -1.432675      5.300250
  H      -7.133930     -3.247820      9.087447
  N      -4.288108      3.831699      2.288872
  H      -4.903831      4.051391      1.502578
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169056154063
  N      -3.109321      3.991392      5.032908
  Mo     -3.778553      2.724301      3.533323
  N      -4.384263      1.090180      4.699913
  C      -3.438058      0.303105      5.476784
  C      -2.289823      1.165607      5.969789
  N      -1.651798      1.872993      4.847146
  C      -0.909672      3.079608      5.243714
  C      -1.896335      4.073474      5.819839
  C      -0.832528      0.970880      4.009746
  C      -1.017414      1.399298      2.567660
  N      -2.434495      1.628947      2.370182
  H      -1.478672      5.094609      5.783097
  H      -2.107479      3.856873      6.882046
  H      -0.440466      3.487687      4.337447
  H      -0.109349      2.843582      5.967665
  H      -0.624894      0.639174      1.877204
  H      -0.474415      2.333928      2.355824
  H      -1.206720     -0.054232      4.130013
  H       0.222003      0.988979      4.335478
  H      -3.931516     -0.138365      6.357012
  H      -3.058125     -0.544790      4.875021
  H      -2.680372      1.905353      6.678247
  H      -1.551548      0.540433      6.505432
  C     -10.432764      0.815857      6.772133
  C      -9.307951      1.702545      7.260513
  O      -9.417914      2.931078      7.293655
  N      -8.188807      1.018842      7.676085
  C      -7.011889      1.541469      8.226710
  C      -5.923274      0.665713      8.397920
  C      -4.723978      1.125697      8.931579
  C      -4.604882      2.461387      9.299613
  F      -3.398705      2.894469      9.746384
  C      -5.667186      3.360746      9.153166
  C      -5.520749      4.812010      9.508039
  O      -4.919416      5.178986     10.502542
  C      -6.121673      5.834349      8.517441
  C      -5.839543      5.404914      7.104399
  C      -6.867979      4.998469      6.240905
  C      -6.550080      4.284420      5.086959
  N      -5.287588      3.981256      4.792734
  C      -4.278817      4.483899      5.541351
  C      -4.510205      5.219597      6.709956
  C      -6.870330      2.881665      8.613406
  C      -3.200921     -3.723929      8.498522
  C      -3.272860     -3.429188      7.018861
  O      -4.305194     -3.042670      6.467536
  N      -2.097284     -3.646248      6.335499
  C      -1.847536     -3.510491      4.956694
  C      -0.510253     -3.349409      4.551939
  C      -0.188493     -3.243877      3.204700
  C      -1.206200     -3.279599      2.258771
  F      -0.837173     -3.184773      0.952760
  C      -2.550467     -3.440744      2.615959
  C      -3.708079     -3.538862      1.656861
  O      -4.710696     -4.156471      1.981488
  C      -3.681544     -2.750611      0.339723
  C      -3.952179     -1.313515      0.713308
  C      -5.278094     -0.855034      0.823198
  C      -5.519171      0.381548      1.411160
  N      -4.530505      1.138286      1.896164
  C      -3.239639      0.746473      1.725555
  C      -2.911555     -0.476535      1.110060
  C      -2.851499     -3.563892      3.984930
  C      -4.908861     -5.710284     12.539605
  C      -5.063550     -5.913671     11.049787
  O      -4.271413     -6.584441     10.389566
  N      -6.162592     -5.296330     10.488866
  C      -6.508747     -5.326746      9.121404
  C      -6.355855     -6.494794      8.352899
  C      -6.717959     -6.491448      7.009998
  C      -7.212673     -5.328161      6.433334
  F      -7.579968     -5.384275      5.129342
  C      -7.361253     -4.139267      7.162399
  C      -7.742077     -2.815332      6.601687
  O      -8.061089     -1.902574      7.366423
  C      -7.672130     -2.583257      5.097854
  C      -7.323775     -1.162499      4.743440
  C      -8.255330     -0.265542      4.208784
  C      -7.815589      1.013151      3.861834
  N      -6.562535      1.439976      4.033292
  C      -5.656653      0.588283      4.572377
  C      -6.011819     -0.730580      4.926937
  C      -7.015111     -4.176317      8.524446
  H     -10.800645      1.204370      5.813863
  H     -10.141675     -0.235858      6.660282
  H     -11.260676      0.881762      7.493107
  H      -8.187910      0.005548      7.512739
  H      -6.020899     -0.379685      8.099415
  H      -3.870363      0.458618      9.058408
  H      -5.668651      6.803558      8.766182
  H      -7.206142      5.912898      8.692604
  H      -7.913822      5.129064      6.515994
  H      -7.318990      3.876102      4.433208
  H      -3.686034      5.540292      7.347725
  H      -7.717005      3.548738      8.483548
  H      -2.186465     -3.635780      8.909063
  H      -3.875475     -3.041567      9.028751
  H      -3.552785     -4.751600      8.681133
  H      -1.291577     -3.900619      6.900667
  H       0.284771     -3.317534      5.300112
  H       0.845518     -3.142344      2.874809
  H      -2.716451     -2.853488     -0.167569
  H      -4.482923     -3.151888     -0.291613
  H      -6.111494     -1.474975      0.494405
  H      -6.533029      0.759510      1.538569
  H      -1.875691     -0.800730      1.026145
  H      -3.890016     -3.707859      4.271141
  H      -4.994168     -6.687932     13.034391
  H      -3.898685     -5.329840     12.742461
  H      -5.650654     -5.027634     12.972730
  H      -6.684145     -4.651677     11.075420
  H      -5.960806     -7.399146      8.810032
  H      -6.631634     -7.391825      6.401562
  H      -8.651229     -2.870613      4.678777
  H      -6.936739     -3.265335      4.652996
  H      -9.296381     -0.551492      4.057761
  H      -8.515004      1.737079      3.431216
  H      -5.268273     -1.431678      5.305142
  H      -7.114000     -3.250544      9.093829
  N      -4.282457      3.827037      2.282345
  H      -4.894420      4.039510      1.490682
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169061303222
  N      -3.109106      3.989121      5.034090
  Mo     -3.776428      2.721668      3.534213
  N      -4.384151      1.087739      4.700142
  C      -3.439056      0.300899      5.478619
  C      -2.290993      1.163357      5.971810
  N      -1.652225      1.870280      4.849335
  C      -0.910039      3.076763      5.246381
  C      -1.896785      4.070996      5.821905
  C      -0.832232      0.967685      4.013031
  C      -1.015248      1.395853      2.570693
  N      -2.431948      1.626154      2.371653
  H      -1.478813      5.091949      5.785434
  H      -2.108657      3.854517      6.883976
  H      -0.440181      3.484680      4.340428
  H      -0.110289      2.840424      5.970800
  H      -0.622220      0.635357      1.880957
  H      -0.471622      2.330135      2.359298
  H      -1.206920     -0.057228      4.133016
  H       0.221924      0.985472      4.340009
  H      -3.933595     -0.139326      6.358864
  H      -3.058993     -0.547740      4.878013
  H      -2.681837      1.903378      6.679781
  H      -1.553101      0.538383      6.507939
  C     -10.436442      0.818662      6.777277
  C      -9.310318      1.706337      7.261720
  O      -9.420830      2.934216      7.295763
  N      -8.191211      1.022881      7.677941
  C      -7.014699      1.546013      8.228639
  C      -5.926228      0.670273      8.401956
  C      -4.727502      1.130818      8.936299
  C      -4.608831      2.467108      9.302717
  F      -3.403170      2.900709      9.750266
  C      -5.671034      3.366378      9.154172
  C      -5.524880      4.818187      9.507026
  O      -4.923558      5.186703     10.501070
  C      -6.123991      5.838786      8.513630
  C      -5.840806      5.406098      7.101617
  C      -6.868630      4.998483      6.237806
  C      -6.549879      4.283056      5.084796
  N      -5.287172      3.979551      4.791626
  C      -4.278997      4.482449      5.540902
  C      -4.511242      5.219326      6.708746
  C      -6.873574      2.886769      8.613748
  C      -3.205235     -3.737889      8.493091
  C      -3.274664     -3.437058      7.013983
  O      -4.306461     -3.052518      6.461404
  N      -2.097639     -3.649791      6.332305
  C      -1.846315     -3.511073      4.954011
  C      -0.509165     -3.343350      4.551078
  C      -0.186078     -3.233953      3.204287
  C      -1.202412     -3.272909      2.257152
  F      -0.832189     -3.173889      0.951583
  C      -2.546476     -3.440935      2.612604
  C      -3.702575     -3.541385      1.651972
  O      -4.701855     -4.165757      1.972489
  C      -3.676764     -2.751301      0.336011
  C      -3.948480     -1.314912      0.711501
  C      -5.274617     -0.857202      0.822056
  C      -5.516232      0.378840      1.411042
  N      -4.527917      1.135741      1.896594
  C      -3.236940      0.744256      1.726042
  C      -2.908363     -0.478022      1.109405
  C      -2.848777     -3.567646      3.981017
  C      -4.895928     -5.708528     12.534198
  C      -5.056385     -5.912826     11.045132
  O      -4.267313     -6.585390     10.382313
  N      -6.157145     -5.294249     10.488176
  C      -6.508710     -5.325219      9.122262
  C      -6.359598     -6.493481      8.353184
  C      -6.725728     -6.489895      7.011402
  C      -7.220526     -5.326136      6.436303
  F      -7.590194     -5.381093      5.132855
  C      -7.365553     -4.137186      7.165997
  C      -7.744505     -2.812457      6.605900
  O      -8.061174     -1.899047      7.371087
  C      -7.676895     -2.581771      5.101591
  C      -7.326437     -1.161910      4.745297
  C      -8.256991     -0.264147      4.210227
  C      -7.815455      1.013470      3.861441
  N      -6.561886      1.438967      4.032429
  C      -5.656977      0.586703      4.572313
  C      -6.013666     -0.731645      4.927594
  C      -7.015827     -4.174565      8.527061
  H     -10.808113      1.206634      5.820187
  H     -10.145137     -0.232767      6.664676
  H     -11.261909      0.883927      7.501115
  H      -8.190178      0.009371      7.515717
  H      -6.023683     -0.375653      8.104818
  H      -3.874007      0.463681      9.064971
  H      -5.670577      6.808264      8.760782
  H      -7.208538      5.918493      8.687508
  H      -7.914658      5.129873      6.511835
  H      -7.318394      3.874277      4.430725
  H      -3.687524      5.540516      7.346899
  H      -7.720098      3.553923      8.482008
  H      -2.191735     -3.649394      8.906638
  H      -3.882284     -3.058964      9.024534
  H      -3.555574     -4.767399      8.670792
  H      -1.292417     -3.903541      6.898263
  H       0.284683     -3.308799      5.300240
  H       0.847928     -3.126733      2.875715
  H      -2.711337     -2.852637     -0.171032
  H      -4.477524     -3.152477     -0.296222
  H      -6.107733     -1.477167      0.492612
  H      -6.530256      0.756315      1.538662
  H      -1.872373     -0.801663      1.025263
  H      -3.887063     -3.716911      4.265844
  H      -4.981509     -6.685443     13.030219
  H      -3.884422     -5.330659     12.732521
  H      -5.634668     -5.023561     12.969827
  H      -6.675549     -4.648049     11.076267
  H      -5.963798     -7.397878      8.808825
  H      -6.641824     -7.390181      6.402470
  H      -8.657385     -2.867976      4.684245
  H      -6.943238     -3.265688      4.656108
  H      -9.298611     -0.548766      4.060147
  H      -8.513956      1.737912      3.430258
  H      -5.270948     -1.433580      5.306017
  H      -7.111482     -3.248469      9.096689
  N      -4.277837      3.824321      2.282138
  H      -4.887608      4.033862      1.488197
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169073345249
  N      -3.109546      3.990214      5.033181
  Mo     -3.773968      2.720223      3.534732
  N      -4.382622      1.086828      4.700499
  C      -3.438050      0.301863      5.481609
  C      -2.290527      1.165913      5.973334
  N      -1.652432      1.872027      4.849702
  C      -0.910431      3.079062      5.246119
  C      -1.897474      4.073256      5.821199
  C      -0.831379      0.968490      4.015129
  C      -1.013075      1.394841      2.572092
  N      -2.429618      1.625078      2.371797
  H      -1.479869      5.094344      5.784067
  H      -2.109203      3.857395      6.883438
  H      -0.440793      3.486626      4.339904
  H      -0.110619      2.843092      5.970545
  H      -0.619563      0.633273      1.883807
  H      -0.469094      2.328799      2.359871
  H      -1.206034     -0.056405      4.135973
  H       0.222427      0.986931      4.343273
  H      -3.933242     -0.135928      6.362787
  H      -3.057690     -0.548271      4.883382
  H      -2.681860      1.906572      6.680312
  H      -1.551832      0.542429      6.510063
  C     -10.436905      0.814921      6.787791
  C      -9.311007      1.705834      7.267179
  O      -9.423010      2.933681      7.297640
  N      -8.190045      1.025276      7.682790
  C      -7.013481      1.551378      8.230674
  C      -5.923402      0.677625      8.403563
  C      -4.724691      1.140549      8.935923
  C      -4.607672      2.477327      9.300859
  F      -3.402119      2.913270      9.746591
  C      -5.671368      3.374789      9.152396
  C      -5.526569      4.827317      9.502890
  O      -4.926774      5.197995     10.497077
  C      -6.126469      5.845527      8.507642
  C      -5.842453      5.410291      7.096599
  C      -6.869828      5.000629      6.233119
  C      -6.550372      4.283342      5.081422
  N      -5.287486      3.979705      4.789182
  C      -4.279866      4.484067      5.538333
  C      -4.512623      5.223025      6.704803
  C      -6.873832      2.892858      8.613779
  C      -3.215307     -3.753675      8.483221
  C      -3.280874     -3.448972      7.005121
  O      -4.311652     -3.063123      6.451046
  N      -2.101269     -3.655680      6.326210
  C      -1.846812     -3.510938      4.948978
  C      -0.509713     -3.332736      4.550105
  C      -0.183591     -3.217531      3.204428
  C      -1.197007     -3.261329      2.254538
  F      -0.823797     -3.156838      0.950161
  C      -2.540988     -3.439226      2.605954
  C      -3.693877     -3.544589      1.641953
  O      -4.690361     -4.175264      1.958782
  C      -3.669832     -2.750106      0.328657
  C      -3.943482     -1.315082      0.708021
  C      -5.270225     -0.859577      0.820878
  C      -5.513139      0.375437      1.411564
  N      -4.525543      1.133441      1.896958
  C      -3.234196      0.743490      1.725333
  C      -2.904316     -0.477315      1.106539
  C      -2.846246     -3.571596      3.973172
  C      -4.893916     -5.718293     12.536173
  C      -5.059347     -5.923424     11.047818
  O      -4.276028     -6.601460     10.384004
  N      -6.157634     -5.298781     10.492761
  C      -6.512665     -5.328830      9.127757
  C      -6.370820     -6.498095      8.358812
  C      -6.739582     -6.493088      7.017734
  C      -7.229798     -5.327035      6.443155
  F      -7.602031     -5.380424      5.140355
  C      -7.368099     -4.137341      7.172848
  C      -7.742807     -2.811240      6.613084
  O      -8.054784     -1.896488      7.378575
  C      -7.676388     -2.581411      5.108697
  C      -7.325524     -1.162186      4.750310
  C      -8.256046     -0.265001      4.214198
  C      -7.814092      1.011662      3.862312
  N      -6.560343      1.437115      4.031987
  C      -5.655563      0.585577      4.573199
  C      -6.012349     -0.732130      4.930713
  C      -7.015811     -4.175959      8.533173
  H     -10.814887      1.202082      5.832784
  H     -10.142904     -0.235546      6.673522
  H     -11.258957      0.877178      7.515863
  H      -8.187411      0.011536      7.522323
  H      -6.019875     -0.368708      8.107738
  H      -3.870070      0.474887      9.064285
  H      -5.674137      6.815947      8.753124
  H      -7.211201      5.924416      8.680954
  H      -7.916013      5.132214      6.506512
  H      -7.318526      3.873341      4.427600
  H      -3.689203      5.545387      7.342815
  H      -7.721425      3.558692      8.482050
  H      -2.203414     -3.663232      8.899896
  H      -3.896299     -3.078461      9.014345
  H      -3.563022     -4.784436      8.657053
  H      -1.297024     -3.908974      6.893396
  H       0.281755     -3.294503      5.301495
  H       0.850576     -3.102056      2.878884
  H      -2.704281     -2.848570     -0.178765
  H      -4.469968     -3.150765     -0.304696
  H      -6.102746     -1.480219      0.491139
  H      -6.527617      0.751326      1.540382
  H      -1.867871     -0.798996      1.020660
  H      -3.884312     -3.728962      4.254820
  H      -4.987870     -6.693515     13.033959
  H      -3.878445     -5.349851     12.731890
  H      -5.625167     -5.025815     12.972158
  H      -6.670409     -4.648681     11.081337
  H      -5.978422     -7.404350      8.813951
  H      -6.661172     -7.393975      6.408936
  H      -8.657285     -2.867630      4.692399
  H      -6.943500     -3.266296      4.663412
  H      -9.297889     -0.549508      4.065268
  H      -8.512306      1.735343      3.429349
  H      -5.269525     -1.433983      5.309086
  H      -7.106182     -3.249308      9.102678
  N      -4.273606      3.821433      2.280271
  H      -4.879954      4.023718      1.481751
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169092284899
  N      -3.110304      3.991758      5.032423
  Mo     -3.768533      2.718373      3.535488
  N      -4.377140      1.084957      4.701453
  C      -3.433261      0.303874      5.487162
  C      -2.287001      1.171417      5.975966
  N      -1.650996      1.876635      4.850075
  C      -0.910028      3.085181      5.245278
  C      -1.898380      4.078053      5.820279
  C      -0.828033      0.971701      4.018364
  C      -1.007336      1.394871      2.574237
  N      -2.423700      1.624744      2.371649
  H      -1.482627      5.099901      5.781898
  H      -2.109057      3.862883      6.882900
  H      -0.441593      3.492777      4.338443
  H      -0.109603      2.850322      5.969283
  H      -0.612869      0.631473      1.888588
  H      -0.462775      2.328276      2.360639
  H      -1.202625     -0.053121      4.140681
  H       0.225066      0.991332      4.348571
  H      -3.929475     -0.129406      6.370050
  H      -3.052222     -0.548939      4.893400
  H      -2.679282      1.912756      6.681610
  H      -1.546113      0.550921      6.513137
  C     -10.439786      0.811149      6.802841
  C      -9.315014      1.706899      7.274715
  O      -9.428922      2.934929      7.297355
  N      -8.191686      1.030588      7.691413
  C      -7.015348      1.561371      8.234963
  C      -5.922899      0.690730      8.407985
  C      -4.724275      1.157499      8.937060
  C      -4.609795      2.495303      9.298662
  F      -3.404672      2.935007      9.741833
  C      -5.675663      3.389878      9.149489
  C      -5.533158      4.843665      9.495355
  O      -4.933460      5.218526     10.487837
  C      -6.133582      5.856940      8.495814
  C      -5.847036      5.416138      7.087041
  C      -6.872826      5.003526      6.223271
  C      -6.551181      4.283212      5.074138
  N      -5.287813      3.979263      4.784505
  C      -4.281768      4.485814      5.534344
  C      -4.516470      5.227817      6.698246
  C      -6.877963      2.904119      8.613992
  C      -3.236829     -3.793073      8.456667
  C      -3.293749     -3.476963      6.980672
  O      -4.324061     -3.096449      6.421865
  N      -2.106988     -3.665885      6.308884
  C      -1.846201     -3.508831      4.934020
  C      -0.509739     -3.309666      4.543952
  C      -0.177621     -3.184796      3.200659
  C      -1.184959     -3.239081      2.244839
  F      -0.806301     -3.125649      0.942955
  C      -2.528317     -3.435294      2.587650
  C      -3.674550     -3.549788      1.616469
  O      -4.663284     -4.197750      1.922811
  C      -3.654371     -2.744063      0.309852
  C      -3.932170     -1.312319      0.698480
  C      -5.260166     -0.861876      0.817626
  C      -5.505758      0.370278      1.413351
  N      -4.519489      1.130207      1.898750
  C      -3.227455      0.744002      1.723284
  C      -2.895070     -0.472654      1.098060
  C      -2.839311     -3.578267      3.952211
  C      -4.889038     -5.736364     12.545906
  C      -5.066981     -5.946707     11.059835
  O      -4.299583     -6.641801     10.395065
  N      -6.156530     -5.304748     10.507527
  C      -6.520154     -5.334256      9.144938
  C      -6.396700     -6.506905      8.377972
  C      -6.772820     -6.500323      7.038925
  C      -7.251673     -5.329546      6.463965
  F      -7.632238     -5.381553      5.163571
  C      -7.372585     -4.136815      7.191777
  C      -7.738398     -2.808595      6.631146
  O      -8.043026     -1.890958      7.395948
  C      -7.672258     -2.580964      5.126670
  C      -7.320574     -1.163163      4.763680
  C      -8.251895     -0.267045      4.227280
  C      -7.809714      1.007558      3.868349
  N      -6.555310      1.432749      4.033267
  C      -5.649999      0.582773      4.575688
  C      -6.006323     -0.733680      4.937917
  C      -7.013629     -4.176647      8.550246
  H     -10.825107      1.194946      5.849572
  H     -10.142249     -0.238557      6.689010
  H     -11.257874      0.871626      7.535562
  H      -8.186513      0.016285      7.534661
  H      -6.017966     -0.356345      8.114901
  H      -3.868144      0.493942      9.065603
  H      -5.683388      6.829189      8.737676
  H      -7.218688      5.934568      8.667237
  H      -7.919450      5.135954      6.494550
  H      -7.318027      3.872206      4.419666
  H      -3.694116      5.552093      7.336604
  H      -7.727077      3.567784      8.481866
  H      -2.229578     -3.695254      8.882431
  H      -3.929783     -3.129702      8.987202
  H      -3.575116     -4.828495      8.619567
  H      -1.303972     -3.917023      6.879159
  H       0.276826     -3.263701      5.300189
  H       0.856581     -3.054064      2.881714
  H      -2.688495     -2.836263     -0.198500
  H      -4.453149     -3.142995     -0.326240
  H      -6.091567     -1.483815      0.487381
  H      -6.521155      0.742430      1.545692
  H      -1.857620     -0.789320      1.006905
  H      -3.876511     -3.751134      4.227213
  H      -5.005872     -6.705547     13.050426
  H      -3.863267     -5.393077     12.734214
  H      -5.600028     -5.022916     12.981219
  H      -6.653432     -4.642361     11.095812
  H      -6.012992     -7.417226      8.833180
  H      -6.709062     -7.403842      6.432187
  H      -8.653442     -2.866855      4.711605
  H      -6.940572     -3.267796      4.683084
  H      -9.294471     -0.551108      4.082962
  H      -8.508067      1.729748      3.433291
  H      -5.262530     -1.435561      5.314163
  H      -7.091026     -3.247972      9.118262
  N      -4.264460      3.817176      2.276367
  H      -4.864503      4.003955      1.469418
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169097908327
  N      -3.109994      3.988230      5.034510
  Mo     -3.766714      2.715609      3.536518
  N      -4.374554      1.081598      4.703849
  C      -3.431035      0.301330      5.490880
  C      -2.284621      1.169262      5.978880
  N      -1.649250      1.874220      4.852474
  C      -0.908946      3.083463      5.247024
  C      -1.897835      4.076237      5.821748
  C      -0.826288      0.969064      4.021051
  C      -1.005002      1.391470      2.576343
  N      -2.421156      1.621836      2.373082
  H      -1.482936      5.098389      5.782515
  H      -2.107728      3.861665      6.884705
  H      -0.441065      3.490902      4.339831
  H      -0.108152      2.849362      5.970897
  H      -0.610673      0.627179      1.891458
  H      -0.459765      2.324460      2.362294
  H      -1.201097     -0.055655      4.143695
  H       0.226760      0.988582      4.351512
  H      -3.927828     -0.130270      6.374362
  H      -3.050020     -0.552623      4.898591
  H      -2.676692      1.910634      6.684595
  H      -1.543260      0.549140      6.515814
  C     -10.438667      0.813183      6.802890
  C      -9.313408      1.708621      7.273700
  O      -9.425952      2.936640      7.293751
  N      -8.191216      1.031858      7.693212
  C      -7.015065      1.562593      8.237065
  C      -5.922665      0.691901      8.411567
  C      -4.724348      1.158925      8.941400
  C      -4.610204      2.497074      9.302183
  F      -3.405307      2.937066      9.745875
  C      -5.676005      3.391686      9.151296
  C      -5.533503      4.846231      9.494411
  O      -4.934429      5.223305     10.486563
  C      -6.136356      5.857001      8.493717
  C      -5.848704      5.414854      7.085517
  C      -6.873761      5.001028      6.221420
  C      -6.550976      4.279598      5.073222
  N      -5.287354      3.975562      4.784665
  C      -4.281838      4.482793      5.535132
  C      -4.517830      5.226059      6.698156
  C      -6.877971      2.905596      8.615250
  C      -3.243792     -3.805790      8.441286
  C      -3.299348     -3.488150      6.966066
  O      -4.332250     -3.116404      6.405397
  N      -2.108262     -3.662490      6.297345
  C      -1.845908     -3.501431      4.923505
  C      -0.510809     -3.287866      4.536999
  C      -0.176779     -3.158760      3.194678
  C      -1.181251     -3.222825      2.236504
  F      -0.801071     -3.105212      0.935499
  C      -2.523352     -3.432048      2.575961
  C      -3.666278     -3.554490      1.601688
  O      -4.649238     -4.213270      1.903432
  C      -3.650874     -2.741574      0.299375
  C      -3.929882     -1.311662      0.693913
  C      -5.258072     -0.863017      0.817448
  C      -5.503718      0.367506      1.416635
  N      -4.517303      1.127074      1.902461
  C      -3.225334      0.742279      1.723709
  C      -2.893116     -0.471871      1.093720
  C      -2.836071     -3.579996      3.939357
  C      -4.890838     -5.731989     12.553547
  C      -5.071753     -5.947914     11.068403
  O      -4.312932     -6.655122     10.407577
  N      -6.156511     -5.299382     10.514482
  C      -6.523489     -5.331778      9.153163
  C      -6.403783     -6.505503      8.387718
  C      -6.782003     -6.500029      7.049206
  C      -7.259189     -5.329565      6.473203
  F      -7.639830     -5.381379      5.172792
  C      -7.376938     -4.136174      7.199656
  C      -7.740687     -2.808518      6.636984
  O      -8.046156     -1.889260      7.400526
  C      -7.672001     -2.583377      5.132223
  C      -7.318318     -1.166596      4.767194
  C      -8.249921     -0.270365      4.231540
  C      -7.807634      1.003712      3.871767
  N      -6.553003      1.428579      4.035630
  C      -5.647283      0.578887      4.577923
  C      -6.003598     -0.737756      4.939912
  C      -7.016427     -4.174668      8.557558
  H     -10.820416      1.192581      5.846607
  H     -10.143426     -0.237720      6.695181
  H     -11.258452      0.879679      7.532660
  H      -8.186419      0.017451      7.537758
  H      -6.017604     -0.355429      8.118982
  H      -3.868360      0.495276      9.071096
  H      -5.688304      6.830655      8.734088
  H      -7.221760      5.932456      8.664653
  H      -7.920654      5.133202      6.491893
  H      -7.317480      3.867770      4.418470
  H      -3.696042      5.551016      7.337001
  H      -7.726917      3.569419      8.481720
  H      -2.238037     -3.701597      8.869748
  H      -3.943246     -3.147973      8.970483
  H      -3.575914     -4.843560      8.602126
  H      -1.304319     -3.906652      6.868647
  H       0.273362     -3.233945      5.295150
  H       0.856825     -3.017214      2.878476
  H      -2.685647     -2.830466     -0.211012
  H      -4.449935     -3.139255     -0.337128
  H      -6.089586     -1.484739      0.487039
  H      -6.519182      0.738437      1.551446
  H      -1.855441     -0.786278      0.998602
  H      -3.872056     -3.763820      4.211820
  H      -5.020388     -6.696937     13.063489
  H      -3.860642     -5.400984     12.739635
  H      -5.592190     -5.007185     12.985405
  H      -6.646653     -4.629938     11.100577
  H      -6.020528     -7.415269      8.843340
  H      -6.720338     -7.404086      6.443655
  H      -8.653384     -2.867925      4.716474
  H      -6.940643     -3.272132      4.690873
  H      -9.292933     -0.553844      4.089238
  H      -8.506227      1.726072      3.437475
  H      -5.259500     -1.440390      5.314249
  H      -7.091395     -3.245228      9.124379
  N      -4.260535      3.814194      2.275657
  H      -4.860110      3.996074      1.467423
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169106095901
  N      -3.111892      3.987565      5.037113
  Mo     -3.767030      2.714479      3.539483
  N      -4.375895      1.080494      4.705440
  C      -3.433236      0.300756      5.493716
  C      -2.287667      1.169329      5.982221
  N      -1.651784      1.874039      4.856048
  C      -0.911339      3.083133      5.250787
  C      -1.900117      4.076212      5.824642
  C      -0.828114      0.968428      4.025767
  C      -1.005214      1.389982      2.580943
  N      -2.421125      1.620784      2.376953
  H      -1.485168      5.098206      5.784675
  H      -2.110359      3.862578      6.887653
  H      -0.442638      3.490081      4.343887
  H      -0.111180      2.848981      5.975238
  H      -0.610772      0.624683      1.897302
  H      -0.459304      2.322331      2.366525
  H      -1.203172     -0.055963      4.148550
  H       0.224588      0.987864      4.357162
  H      -3.930997     -0.130020      6.377062
  H      -3.051613     -0.553656      4.902399
  H      -2.680437      1.910881      6.687352
  H      -1.546529      0.549643      6.519757
  C     -10.432936      0.812345      6.798186
  C      -9.309150      1.708761      7.270641
  O      -9.422931      2.936626      7.290370
  N      -8.186980      1.033195      7.692429
  C      -7.012120      1.565477      8.237747
  C      -5.918816      0.696185      8.414380
  C      -4.722099      1.164901      8.946426
  C      -4.610152      2.503509      9.306551
  F      -3.406460      2.945209      9.751889
  C      -5.676735      3.396848      9.153170
  C      -5.536356      4.852047      9.494953
  O      -4.938619      5.231011     10.487224
  C      -6.139663      5.860985      8.492521
  C      -5.851396      5.416751      7.085063
  C      -6.875983      5.001765      6.220995
  C      -6.552677      4.278642      5.073931
  N      -5.288949      3.974118      4.786526
  C      -4.283870      4.482519      5.536770
  C      -4.520378      5.227321      6.698550
  C      -6.877348      2.908846      8.615745
  C      -3.241908     -3.816045      8.429854
  C      -3.297418     -3.495958      6.954957
  O      -4.331484     -3.129947      6.393677
  N      -2.105077     -3.665839      6.286915
  C      -1.842156     -3.502715      4.913364
  C      -0.507126     -3.287278      4.528162
  C      -0.172346     -3.157607      3.186088
  C      -1.176088     -3.222177      2.226918
  F      -0.795089     -3.104658      0.926205
  C      -2.518221     -3.432235      2.565140
  C      -3.660636     -3.554022      1.590001
  O      -4.641971     -4.216661      1.888794
  C      -3.646613     -2.736941      0.290339
  C      -3.927175     -1.308660      0.688944
  C      -5.255778     -0.861716      0.814294
  C      -5.502517      0.367280      1.416278
  N      -4.516724      1.126431      1.904013
  C      -3.224488      0.742916      1.724445
  C      -2.891273     -0.468736      1.090415
  C      -2.831524     -3.581585      3.928275
  C      -4.891288     -5.729054     12.559108
  C      -5.075443     -5.947901     11.074931
  O      -4.320421     -6.659822     10.414526
  N      -6.158923     -5.296681     10.521393
  C      -6.527764     -5.330506      9.160736
  C      -6.412891     -6.506235      8.397441
  C      -6.792564     -6.502175      7.059406
  C      -7.266258     -5.331172      6.481623
  F      -7.648490     -5.384276      5.181779
  C      -7.379661     -4.135998      7.206030
  C      -7.740422     -2.808425      6.641492
  O      -8.044118     -1.887853      7.403669
  C      -7.671145     -2.585265      5.136492
  C      -7.318329     -1.168728      4.769632
  C      -8.250583     -0.273013      4.234036
  C      -7.809136      1.001290      3.873592
  N      -6.554567      1.426826      4.036939
  C      -5.648335      0.577410      4.578803
  C      -6.003702     -0.739275      4.941094
  C      -7.017926     -4.173020      8.563616
  H     -10.814227      1.192358      5.841544
  H     -10.136110     -0.238256      6.689983
  H     -11.253764      0.877330      7.527590
  H      -8.180740      0.018663      7.537038
  H      -6.011827     -0.351414      8.121863
  H      -3.865577      0.502289      9.078441
  H      -5.692451      6.835377      8.731559
  H      -7.225134      5.935899      8.663006
  H      -7.922992      5.134329      6.490664
  H      -7.318854      3.865808      4.419498
  H      -3.698852      5.553157      7.337263
  H      -7.726873      3.571615      8.480584
  H      -2.236958     -3.709569      8.859344
  H      -3.943818     -3.161424      8.959815
  H      -3.571049     -4.855016      8.588388
  H      -1.300617     -3.908609      6.858446
  H       0.276415     -3.232874      5.287099
  H       0.861438     -3.015691      2.870853
  H      -2.681449     -2.823406     -0.220552
  H      -4.445412     -3.133814     -0.346987
  H      -6.086765     -1.483441      0.482652
  H      -6.518287      0.737055      1.551872
  H      -1.853284     -0.781333      0.993232
  H      -3.867532     -3.765699      4.199688
  H      -5.026429     -6.691687     13.071760
  H      -3.858691     -5.404280     12.742800
  H      -5.587566     -4.998558     12.990045
  H      -6.645901     -4.624297     11.106794
  H      -6.032140     -7.416394      8.854327
  H      -6.734897     -7.407817      6.455659
  H      -8.652155     -2.871150      4.720682
  H      -6.939102     -3.274256      4.696722
  H      -9.293554     -0.557013      4.092406
  H      -8.508418      1.723207      3.439461
  H      -5.259012     -1.441650      5.314969
  H      -7.089596     -3.242286      9.128885
  N      -4.260056      3.812494      2.277796
  H      -4.858460      3.991689      1.467629
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169113020397
  N      -3.110343      3.983894      5.039942
  Mo     -3.766904      2.712366      3.541647
  N      -4.374336      1.077653      4.707577
  C      -3.431042      0.297736      5.494972
  C      -2.285135      1.166037      5.983602
  N      -1.649349      1.871174      4.857708
  C      -0.909089      3.080232      5.252327
  C      -1.897914      4.073402      5.826383
  C      -0.826066      0.966309      4.026626
  C      -1.004640      1.387792      2.581833
  N      -2.420811      1.618783      2.379487
  H      -1.483320      5.095582      5.785431
  H      -2.107392      3.860290      6.889680
  H      -0.440483      3.487214      4.345314
  H      -0.108664      2.846266      5.976696
  H      -0.611252      0.621927      1.898277
  H      -0.458501      2.319836      2.366426
  H      -1.200447     -0.058320      4.149670
  H       0.227077      0.986178      4.356977
  H      -3.928482     -0.133531      6.378333
  H      -3.049434     -0.556260      4.903177
  H      -2.677748      1.907341      6.689081
  H      -1.544013      0.545887      6.521003
  C     -10.435551      0.818701      6.788369
  C      -9.312881      1.711249      7.268958
  O      -9.424267      2.939507      7.289167
  N      -8.193189      1.033273      7.692597
  C      -7.018103      1.563059      8.239688
  C      -5.926548      0.692109      8.416174
  C      -4.729460      1.158618      8.949009
  C      -4.615231      2.496704      9.309722
  F      -3.410996      2.936118      9.755426
  C      -5.680009      3.391760      9.156442
  C      -5.537308      4.846489      9.498733
  O      -4.936306      5.224136     10.489363
  C      -6.137881      5.856821      8.496179
  C      -5.849576      5.412931      7.088565
  C      -6.874149      4.998680      6.224249
  C      -6.551004      4.275041      5.077523
  N      -5.287384      3.969741      4.790658
  C      -4.282113      4.478337      5.540460
  C      -4.518549      5.223311      6.702011
  C      -6.881230      2.905776      8.618787
  C      -3.236814     -3.818730      8.421603
  C      -3.295144     -3.497250      6.946360
  O      -4.332085     -3.140830      6.384824
  N      -2.101894     -3.658447      6.278108
  C      -1.840118     -3.495517      4.904330
  C      -0.505739     -3.276513      4.518677
  C      -0.171557     -3.147040      3.176341
  C      -1.175215     -3.215553      2.217354
  F      -0.794938     -3.098431      0.916251
  C      -2.516696     -3.428836      2.556139
  C      -3.659188     -3.552103      1.581310
  O      -4.637393     -4.220104      1.877790
  C      -3.646767     -2.733289      0.282622
  C      -3.927457     -1.305758      0.683232
  C      -5.256041     -0.859557      0.811150
  C      -5.502478      0.367951      1.416354
  N      -4.516431      1.125399      1.906063
  C      -3.224215      0.742854      1.724272
  C      -2.891345     -0.466193      1.085139
  C      -2.829414     -3.578032      3.919433
  C      -4.895107     -5.715908     12.568468
  C      -5.079585     -5.939843     11.084791
  O      -4.325207     -6.654934     10.426417
  N      -6.161901     -5.288583     10.528904
  C      -6.530486     -5.325884      9.168270
  C      -6.416135     -6.503740      8.408057
  C      -6.795421     -6.502976      7.069907
  C      -7.267858     -5.333131      6.488818
  F      -7.649249     -5.389149      5.188888
  C      -7.381113     -4.136075      7.210175
  C      -7.740823     -2.809882      6.642021
  O      -8.045258     -1.887325      7.401644
  C      -7.667852     -2.589903      5.136731
  C      -7.315349     -1.173551      4.769339
  C      -8.248096     -0.277916      4.234443
  C      -7.807612      0.997207      3.875757
  N      -6.553384      1.423459      4.039845
  C      -5.646492      0.573941      4.580564
  C      -6.001062     -0.743536      4.941273
  C      -7.020214     -4.169762      8.568035
  H     -10.807078      1.199716      5.828934
  H     -10.141435     -0.232557      6.682653
  H     -11.261958      0.887111      7.510782
  H      -8.188527      0.018963      7.535801
  H      -6.021052     -0.354959      8.122689
  H      -3.874199      0.494810      9.080998
  H      -5.689139      6.830258      8.735871
  H      -7.223185      5.933637      8.666196
  H      -7.921163      5.131354      6.493735
  H      -7.317299      3.861971      4.423407
  H      -3.696901      5.549341      7.340523
  H      -7.729511      3.569751      8.483989
  H      -2.231585     -3.710427      8.850513
  H      -3.939484     -3.166218      8.953056
  H      -3.563999     -4.858878      8.579470
  H      -1.295537     -3.895876      6.849691
  H       0.277663     -3.218792      5.277479
  H       0.861878     -3.002643      2.860864
  H      -2.681761     -2.819013     -0.228819
  H      -4.445759     -3.130031     -0.354625
  H      -6.087290     -1.480886      0.479335
  H      -6.518211      0.737284      1.553590
  H      -1.853289     -0.777731      0.985039
  H      -3.864974     -3.764784      4.191119
  H      -5.033753     -6.676329     13.084771
  H      -3.861479     -5.393789     12.751073
  H      -5.589010     -4.981400     12.996673
  H      -6.647993     -4.613712     11.112193
  H      -6.036288     -7.413077      8.867553
  H      -6.738360     -7.410414      6.468678
  H      -8.647716     -2.877038      4.719091
  H      -6.934079     -3.279083      4.700087
  H      -9.290790     -0.562508      4.092262
  H      -8.507556      1.719160      3.442591
  H      -5.256162     -1.446126      5.314548
  H      -7.092211     -3.237686      9.131075
  N      -4.261611      3.810930      2.280819
  H      -4.862927      3.992169      1.473321
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169120776400
  N      -3.109769      3.981011      5.043314
  Mo     -3.766475      2.709862      3.544705
  N      -4.374788      1.075278      4.710113
  C      -3.431924      0.295351      5.498171
  C      -2.286074      1.163386      5.987610
  N      -1.648987      1.868067      4.862326
  C      -0.908718      3.076944      5.257101
  C      -1.897550      4.070871      5.830004
  C      -0.825526      0.963210      4.031556
  C      -1.003676      1.384241      2.586494
  N      -2.419720      1.615891      2.384100
  H      -1.482639      5.092873      5.788293
  H      -2.107499      3.858738      6.893394
  H      -0.439146      3.483388      4.350340
  H      -0.108926      2.843024      5.982206
  H      -0.610722      0.617465      1.903755
  H      -0.456834      2.315709      2.370493
  H      -1.199764     -0.061453      4.154717
  H       0.227581      0.983108      4.362037
  H      -3.930067     -0.135601      6.381337
  H      -3.050053     -0.558819      4.906741
  H      -2.679072      1.905064      6.692525
  H      -1.545871      0.543022      6.525970
  C     -10.435930      0.818717      6.786645
  C      -9.312895      1.712238      7.267115
  O      -9.425143      2.940259      7.289171
  N      -8.194004      1.034180      7.692896
  C      -7.019505      1.564031      8.241450
  C      -5.928380      0.692815      8.420001
  C      -4.731879      1.159505      8.954112
  C      -4.617824      2.497872      9.314210
  F      -3.414118      2.937168      9.761429
  C      -5.682259      3.393128      9.159111
  C      -5.539528      4.848106      9.500448
  O      -4.939817      5.226468     10.491627
  C      -6.138949      5.857782      8.496554
  C      -5.849894      5.412466      7.089508
  C      -6.873992      4.997658      6.224899
  C      -6.550338      4.272750      5.079097
  N      -5.286634      3.966466      4.793603
  C      -4.281716      4.475648      5.543351
  C      -4.518690      5.221992      6.703942
  C      -6.882822      2.907073      8.620007
  C      -3.238528     -3.820788      8.409600
  C      -3.296735     -3.503078      6.933678
  O      -4.335257     -3.153731      6.370279
  N      -2.101576     -3.656987      6.267188
  C      -1.838837     -3.494090      4.893641
  C      -0.504421     -3.273020      4.509257
  C      -0.169131     -3.143859      3.167176
  C      -1.171716     -3.214378      2.207182
  F      -0.790472     -3.098044      0.906282
  C      -2.513206     -3.428928      2.544755
  C      -3.654717     -3.552683      1.568807
  O      -4.631466     -4.223862      1.862875
  C      -3.643546     -2.729598      0.272860
  C      -3.925234     -1.303610      0.677922
  C      -5.254015     -0.858624      0.807874
  C      -5.500875      0.367147      1.416539
  N      -4.515060      1.123443      1.908389
  C      -3.222682      0.741924      1.725620
  C      -2.889503     -0.464546      1.081864
  C      -2.827053     -3.578229      3.907726
  C      -4.893627     -5.704400     12.573861
  C      -5.080493     -5.933978     11.091424
  O      -4.328175     -6.653072     10.435027
  N      -6.162219     -5.282453     10.534367
  C      -6.531889     -5.322350      9.174032
  C      -6.418514     -6.501584      8.415571
  C      -6.798149     -6.502756      7.077377
  C      -7.270080     -5.333583      6.494575
  F      -7.651068     -5.391001      5.194476
  C      -7.383108     -4.135509      7.214346
  C      -7.742412     -2.810178      6.644177
  O      -8.047283     -1.886804      7.402305
  C      -7.667926     -2.592593      5.138443
  C      -7.315566     -1.176480      4.770092
  C      -8.248282     -0.280782      4.235224
  C      -7.807742      0.994451      3.876644
  N      -6.553637      1.420944      4.041211
  C      -5.646807      0.571396      4.582081
  C      -6.001334     -0.746365      4.942069
  C      -7.021663     -4.167053      8.572205
  H     -10.805519      1.198329      5.825371
  H     -10.142334     -0.233058      6.683439
  H     -11.263632      0.888671      7.507564
  H      -8.189371      0.019604      7.536468
  H      -6.022654     -0.354548      8.126977
  H      -3.876759      0.495637      9.087785
  H      -5.689952      6.831247      8.735764
  H      -7.224319      5.935220      8.665825
  H      -7.921150      5.130910      6.493497
  H      -7.316253      3.859206      4.425031
  H      -3.697354      5.548565      7.342512
  H      -7.730861      3.571240      8.483750
  H      -2.233655     -3.710042      8.838525
  H      -3.942401     -3.168176      8.939170
  H      -3.564907     -4.860714      8.569813
  H      -1.294464     -3.889056      6.840049
  H       0.278117     -3.213657      5.268896
  H       0.864418     -2.998495      2.852735
  H      -2.678445     -2.813156     -0.238889
  H      -4.442253     -3.125232     -0.365413
  H      -6.085082     -1.479512      0.474765
  H      -6.516755      0.735750      1.554873
  H      -1.851318     -0.774861      0.979621
  H      -3.862586     -3.766270      4.178437
  H      -5.036353     -6.661793     13.094448
  H      -3.858381     -5.386487     12.754158
  H      -5.583709     -4.964686     12.999299
  H      -6.646668     -4.605102     11.116164
  H      -6.038900     -7.410358      8.876382
  H      -6.741539     -7.411136      6.477436
  H      -8.647082     -2.881072      4.719897
  H      -6.932950     -3.282056      4.704075
  H      -9.290901     -0.565481      4.092606
  H      -8.507751      1.716380      3.443524
  H      -5.256708     -1.449165      5.315338
  H      -7.093441     -3.234111      9.133995
  N      -4.261067      3.808520      2.283928
  H      -4.863407      3.990862      1.477659
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169126318140
  N      -3.108936      3.975350      5.049223
  Mo     -3.764465      2.703412      3.550864
  N      -4.375669      1.069694      4.714572
  C      -3.434438      0.290038      5.504960
  C      -2.289142      1.157832      5.995968
  N      -1.649547      1.861456      4.871646
  C      -0.909049      3.069935      5.267117
  C      -1.897811      4.065441      5.837416
  C      -0.825036      0.956066      4.042426
  C      -1.000958      1.375887      2.596753
  N      -2.416540      1.608967      2.393127
  H      -1.482047      5.086955      5.794761
  H      -2.109456      3.855070      6.900773
  H      -0.437259      3.475251      4.361074
  H      -0.110907      2.835688      5.993859
  H      -0.608373      0.607219      1.915991
  H      -0.452565      2.306131      2.379915
  H      -1.199203     -0.068548      4.165685
  H       0.227561      0.976073      4.374228
  H      -3.934541     -0.139595      6.387692
  H      -3.051878     -0.564782      4.914873
  H      -2.683244      1.900309      6.699457
  H      -1.550563      0.537491      6.536285
  C     -10.437605      0.818923      6.789389
  C      -9.315656      1.713632      7.271655
  O      -9.428975      2.941626      7.293765
  N      -8.196607      1.036916      7.698022
  C      -7.022470      1.568161      8.246349
  C      -5.930644      0.697978      8.425704
  C      -4.734484      1.166168      8.959504
  C      -4.621373      2.504961      9.318411
  F      -3.417909      2.945576      9.765239
  C      -5.686508      3.399276      9.162281
  C      -5.544212      4.854980      9.500796
  O      -4.947585      5.235489     10.493085
  C      -6.141925      5.862615      8.493722
  C      -5.851136      5.413595      7.088248
  C      -6.874162      4.996769      6.223256
  C      -6.549352      4.268344      5.079939
  N      -5.285364      3.960165      4.797510
  C      -4.281355      4.471305      5.547079
  C      -4.519489      5.221326      6.705119
  C      -6.886762      2.911682      8.623672
  C      -3.246131     -3.832944      8.386609
  C      -3.302318     -3.517268      6.910167
  O      -4.342683     -3.178313      6.343162
  N      -2.103321     -3.657780      6.247738
  C      -1.837504     -3.492206      4.875027
  C      -0.503135     -3.262657      4.494773
  C      -0.164384     -3.129861      3.153735
  C      -1.163527     -3.205350      2.190659
  F      -0.779218     -3.085580      0.890687
  C      -2.504817     -3.427802      2.524127
  C      -3.642685     -3.555226      1.544368
  O      -4.616411     -4.232848      1.833492
  C      -3.633882     -2.724028      0.253564
  C      -3.918132     -1.301170      0.667470
  C      -5.247479     -0.859054      0.800790
  C      -5.495882      0.363224      1.415993
  N      -4.511032      1.117887      1.912077
  C      -3.218159      0.738656      1.728119
  C      -2.883599     -0.462913      1.076118
  C      -2.822256     -3.580620      3.885961
  C      -4.884155     -5.687841     12.579758
  C      -5.077111     -5.924079     11.098808
  O      -4.331012     -6.650848     10.444127
  N      -6.159337     -5.271824     10.542820
  C      -6.534320     -5.316053      9.184161
  C      -6.425099     -6.497675      8.428542
  C      -6.808287     -6.502044      7.091292
  C      -7.279539     -5.333656      6.506636
  F      -7.662523     -5.393401      5.207148
  C      -7.389033     -4.133440      7.223683
  C      -7.745739     -2.808479      6.650632
  O      -8.048649     -1.883014      7.406571
  C      -7.670839     -2.595520      5.143936
  C      -7.317854     -1.180361      4.772701
  C      -8.249538     -0.284371      4.236495
  C      -7.807678      0.990240      3.876906
  N      -6.553457      1.416201      4.042275
  C      -5.647728      0.566326      4.584567
  C      -6.003327     -0.751028      4.944643
  C      -7.024195     -4.161739      8.580747
  H     -10.804598      1.197980      5.826729
  H     -10.143341     -0.232843      6.687713
  H     -11.267326      0.888739      7.508014
  H      -8.190941      0.022624      7.541207
  H      -6.024218     -0.349707      8.133579
  H      -3.878628      0.503317      9.093952
  H      -5.692715      6.836436      8.731401
  H      -7.227555      5.940965      8.661426
  H      -7.921646      5.131430      6.489857
  H      -7.314495      3.853178      4.426108
  H      -3.698899      5.549395      7.343784
  H      -7.735371      3.575109      8.486680
  H      -2.242045     -3.720597      8.817193
  H      -3.951858     -3.180427      8.914151
  H      -3.572549     -4.872722      8.547539
  H      -1.295801     -3.880795      6.823308
  H       0.276641     -3.199363      5.256909
  H       0.869289     -2.977949      2.842543
  H      -2.668397     -2.802753     -0.258397
  H      -4.431603     -3.117719     -0.387102
  H      -6.077758     -1.479343      0.464653
  H      -6.512197      0.729961      1.556064
  H      -1.845094     -0.770856      0.970800
  H      -3.857541     -3.774955      4.153453
  H      -5.035188     -6.640946     13.106335
  H      -3.845375     -5.379440     12.755816
  H      -5.565783     -4.938514     13.002514
  H      -6.639523     -4.590273     11.123432
  H      -6.045381     -7.405518      8.890610
  H      -6.754287     -7.412005      6.493394
  H      -8.649301     -2.886105      4.725037
  H      -6.934752     -3.286127      4.713072
  H      -9.292246     -0.568436      4.093208
  H      -8.506816      1.712196      3.442484
  H      -5.259777     -1.454529      5.318521
  H      -7.092828     -3.226955      9.140300
  N      -4.258507      3.801274      2.289292
  H      -4.860862      3.983079      1.482901
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169130816638
  N      -3.108571      3.973285      5.051923
  Mo     -3.764864      2.700508      3.554203
  N      -4.375712      1.067107      4.717900
  C      -3.434304      0.287576      5.508327
  C      -2.289015      1.155413      5.999740
  N      -1.648945      1.859033      4.875569
  C      -0.908625      3.067639      5.271083
  C      -1.897619      4.063531      5.840559
  C      -0.824261      0.953947      4.046270
  C      -1.000700      1.373427      2.600385
  N      -2.416474      1.606483      2.397135
  H      -1.481683      5.085054      5.797593
  H      -2.109770      3.853583      6.903935
  H      -0.436427      3.472749      4.365090
  H      -0.110757      2.833519      5.998234
  H      -0.608513      0.604284      1.919964
  H      -0.452136      2.303533      2.382871
  H      -1.197723     -0.071026      4.169705
  H       0.228433      0.974618      4.377820
  H      -3.934495     -0.142317      6.390921
  H      -3.051491     -0.566927      4.918075
  H      -2.683539      1.898019      6.702863
  H      -1.550665      0.535079      6.540697
  C     -10.437623      0.818947      6.788967
  C      -9.316351      1.714307      7.272057
  O      -9.430559      2.942251      7.294711
  N      -8.197083      1.038125      7.698512
  C      -7.023324      1.569792      8.247256
  C      -5.931402      0.699843      8.427119
  C      -4.735517      1.168200      8.961263
  C      -4.622827      2.506918      9.320258
  F      -3.419695      2.947705      9.767757
  C      -5.688104      3.400990      9.163705
  C      -5.546010      4.856664      9.502143
  O      -4.950820      5.237229     10.495223
  C      -6.142137      5.864180      8.493988
  C      -5.851006      5.413709      7.089157
  C      -6.873985      4.995569      6.224587
  C      -6.549176      4.265535      5.082360
  N      -5.285107      3.956896      4.800748
  C      -4.281098      4.469479      5.549487
  C      -4.519206      5.221203      6.706452
  C      -6.887996      2.913319      8.624451
  C      -3.244418     -3.831375      8.379010
  C      -3.302630     -3.521437      6.901942
  O      -4.345201     -3.188740      6.334836
  N      -2.102799     -3.656921      6.239648
  C      -1.837130     -3.492825      4.866862
  C      -0.502725     -3.262726      4.487029
  C      -0.163352     -3.129849      3.146240
  C      -1.161995     -3.205869      2.182823
  F      -0.777501     -3.085531      0.882942
  C      -2.503188     -3.429117      2.515764
  C      -3.640285     -3.556099      1.535112
  O      -4.612802     -4.236360      1.821515
  C      -3.631139     -2.721797      0.246023
  C      -3.916304     -1.300014      0.663402
  C      -5.245885     -0.859193      0.798053
  C      -5.494987      0.361281      1.416557
  N      -4.510557      1.115162      1.914502
  C      -3.217423      0.737352      1.729676
  C      -2.882151     -0.462050      1.074095
  C      -2.821444     -3.582208      3.877355
  C      -4.885313     -5.677904     12.582901
  C      -5.079383     -5.919586     11.103252
  O      -4.331822     -6.645913     10.449647
  N      -6.162071     -5.269440     10.546035
  C      -6.536365     -5.315044      9.187129
  C      -6.424748     -6.496447      8.431970
  C      -6.806705     -6.501486      7.094202
  C      -7.279176     -5.333918      6.508786
  F      -7.660704     -5.394206      5.208834
  C      -7.391085     -4.133931      7.225390
  C      -7.748381     -2.809262      6.651639
  O      -8.050630     -1.883042      7.407230
  C      -7.672484     -2.596939      5.144832
  C      -7.318953     -1.181914      4.773990
  C      -8.249776     -0.285544      4.237105
  C      -7.806984      0.988769      3.877988
  N      -6.552745      1.414166      4.044371
  C      -5.647851      0.564004      4.587566
  C      -6.004322     -0.753117      4.947321
  C      -7.027334     -4.161558      8.582820
  H     -10.802806      1.196980      5.825128
  H     -10.143300     -0.233000      6.688968
  H     -11.268644      0.889456      7.505969
  H      -8.190967      0.023808      7.541656
  H      -6.024780     -0.347784      8.135127
  H      -3.879464      0.505652      9.096005
  H      -5.692059      6.837706      8.731277
  H      -7.227850      5.943640      8.661133
  H      -7.921554      5.130592      6.490899
  H      -7.314292      3.849268      4.428995
  H      -3.698614      5.550403      7.344659
  H      -7.736690      3.576578      8.487045
  H      -2.239560     -3.719082      8.807291
  H      -3.948369     -3.175718      8.905372
  H      -3.572543     -4.869468      8.544421
  H      -1.294279     -3.874073      6.815748
  H       0.276696     -3.198917      5.249452
  H       0.870318     -2.977071      2.835526
  H      -2.665138     -2.798809     -0.265278
  H      -4.428066     -3.114402     -0.396276
  H      -6.075818     -1.479326      0.460689
  H      -6.511513      0.726990      1.557798
  H      -1.843509     -0.769177      0.967677
  H      -3.856675     -3.777084      4.144498
  H      -5.037513     -6.628333     13.113295
  H      -3.846108     -5.370468     12.757037
  H      -5.565556     -4.925981     13.002859
  H      -6.642630     -4.587278     11.125547
  H      -6.044024     -7.403571      8.894722
  H      -6.750543     -7.411207      6.496459
  H      -8.650147     -2.888067      4.724793
  H      -6.935472     -3.287607      4.715545
  H      -9.292464     -0.569116      4.092698
  H      -8.505248      1.710918      3.442601
  H      -5.261439     -1.457339      5.321136
  H      -7.097859     -3.226956      9.142032
  N      -4.261263      3.797707      2.292883
  H      -4.865516      3.980964      1.488126
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169135969069
  N      -3.107669      3.971227      5.053229
  Mo     -3.764407      2.697812      3.555971
  N      -4.375018      1.064315      4.719291
  C      -3.433565      0.284578      5.509439
  C      -2.288237      1.152264      6.001245
  N      -1.648001      1.856358      4.877315
  C      -0.907859      3.064939      5.273385
  C      -1.897108      4.060791      5.842651
  C      -0.823187      0.951937      4.047603
  C      -0.999652      1.372129      2.601909
  N      -2.415563      1.605035      2.398601
  H      -1.480854      5.082251      5.800391
  H      -2.110032      3.850337      6.905807
  H      -0.435472      3.470339      4.367547
  H      -0.110177      2.830613      6.000732
  H      -0.607373      0.603357      1.921214
  H      -0.451102      2.302361      2.384839
  H      -1.196327     -0.073227      4.170434
  H       0.229507      0.972822      4.379089
  H      -3.933806     -0.145746      6.391827
  H      -3.050718     -0.569579      4.918770
  H      -2.683065      1.894652      6.704407
  H      -1.549914      0.531833      6.542303
  C     -10.440956      0.821015      6.790564
  C      -9.319971      1.716557      7.273332
  O      -9.434903      2.944326      7.296814
  N      -8.200384      1.040380      7.699410
  C      -7.026864      1.571794      8.248492
  C      -5.935497      0.701358      8.429136
  C      -4.739620      1.169175      8.963330
  C      -4.626476      2.507919      9.321770
  F      -3.423440      2.948331      9.769548
  C      -5.691175      3.402398      9.164465
  C      -5.548359      4.858003      9.502449
  O      -4.954509      5.238375     10.496278
  C      -6.141940      5.865567      8.492872
  C      -5.850331      5.413574      7.088721
  C      -6.873195      4.994989      6.224365
  C      -6.548375      4.263771      5.083058
  N      -5.284302      3.954479      4.802146
  C      -4.280355      4.467609      5.550391
  C      -4.518454      5.220387      6.706573
  C      -6.891034      2.915343      8.625004
  C      -3.246883     -3.833254      8.371543
  C      -3.304770     -3.523538      6.894019
  O      -4.348226     -3.196068      6.325459
  N      -2.103670     -3.653743      6.233226
  C      -1.836706     -3.489731      4.860600
  C      -0.501882     -3.259142      4.482384
  C      -0.160625     -3.126310      3.142169
  C      -1.157910     -3.203296      2.177539
  F      -0.771778     -3.083259      0.878280
  C      -2.499354     -3.427636      2.508742
  C      -3.634909     -3.556427      1.526435
  O      -4.606268     -4.238927      1.811091
  C      -3.626379     -2.719886      0.238602
  C      -3.912939     -1.299173      0.658859
  C      -5.242933     -0.859976      0.794601
  C      -5.493089      0.358933      1.415808
  N      -4.509270      1.112733      1.914987
  C      -3.215813      0.736475      1.729425
  C      -2.879432     -0.461244      1.071407
  C      -2.819660     -3.580222      3.869795
  C      -4.883057     -5.675633     12.586322
  C      -5.077829     -5.917551     11.106335
  O      -4.331868     -6.645174     10.452697
  N      -6.160329     -5.267154     10.549417
  C      -6.535846     -5.313479      9.190911
  C      -6.425258     -6.495433      8.436638
  C      -6.808835     -6.501335      7.099414
  C      -7.281774     -5.333989      6.513670
  F      -7.665757     -5.395589      5.214604
  C      -7.392472     -4.133336      7.229323
  C      -7.750330     -2.808878      6.655270
  O      -8.051024     -1.881992      7.410782
  C      -7.674880     -2.596914      5.148454
  C      -7.320326     -1.182285      4.776975
  C      -8.250120     -0.285689      4.238796
  C      -7.805839      0.987607      3.878042
  N      -6.551276      1.411962      4.044313
  C      -5.647407      0.561789      4.589146
  C      -6.005254     -0.754474      4.950391
  C      -7.027211     -4.160134      8.586238
  H     -10.806350      1.198620      5.826733
  H     -10.146464     -0.230909      6.690768
  H     -11.271991      0.891525      7.507643
  H      -8.194238      0.025956      7.542946
  H      -6.029462     -0.346327      8.137803
  H      -3.883949      0.506298      9.098501
  H      -5.690520      6.838482      8.729796
  H      -7.227640      5.946865      8.659166
  H      -7.920766      5.130929      6.490288
  H      -7.313387      3.847430      4.429678
  H      -3.697913      5.550093      7.344513
  H      -7.739224      3.578966      8.486926
  H      -2.242100     -3.722653      8.800411
  H      -3.949670     -3.176144      8.897682
  H      -3.577072     -4.870773      8.537267
  H      -1.295046     -3.867342      6.810777
  H       0.276573     -3.195156      5.245733
  H       0.873383     -2.972906      2.832843
  H      -2.660184     -2.794807     -0.272503
  H      -4.422701     -3.112033     -0.404762
  H      -6.072324     -1.480346      0.456255
  H      -6.509970      0.723241      1.558376
  H      -1.840558     -0.767628      0.964606
  H      -3.855057     -3.775875      4.135810
  H      -5.039229     -6.625394     13.117542
  H      -3.842520     -5.371753     12.760761
  H      -5.560405     -4.920819     13.005519
  H      -6.639470     -4.583962     11.128664
  H      -6.044445     -7.402554      8.899812
  H      -6.753830     -7.411701      6.502426
  H      -8.652431     -2.887942      4.728419
  H      -6.938012     -3.288031      4.719809
  H      -9.293040     -0.568369      4.094349
  H      -8.503011      1.709817      3.440985
  H      -5.263073     -1.459249      5.324552
  H      -7.097102     -3.225172      9.144790
  N      -4.262780      3.794627      2.295196
  H      -4.867979      3.978799      1.491466
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169138990163
  N      -3.107320      3.968352      5.055708
  Mo     -3.764037      2.694253      3.558514
  N      -4.375847      1.061105      4.721908
  C      -3.435410      0.280645      5.512610
  C      -2.290066      1.147534      6.005691
  N      -1.648616      1.851557      4.882492
  C      -0.908574      3.059861      5.279488
  C      -1.898120      4.056193      5.847429
  C      -0.823662      0.947442      4.052782
  C      -0.998218      1.369180      2.607237
  N      -2.413823      1.602485      2.401971
  H      -1.480762      5.077237      5.806822
  H      -2.113308      3.845073      6.910012
  H      -0.435181      3.465172      4.374138
  H      -0.111819      2.825275      6.007764
  H      -0.605037      0.601156      1.926180
  H      -0.449253      2.299536      2.392037
  H      -1.197448     -0.077599      4.174126
  H       0.228759      0.967434      4.385124
  H      -3.936638     -0.149789      6.394486
  H      -3.052452     -0.573515      4.921868
  H      -2.685335      1.890001      6.708576
  H      -1.552618      0.526720      6.547412
  C     -10.444164      0.822037      6.795534
  C      -9.324059      1.717705      7.278349
  O      -9.439289      2.945659      7.300688
  N      -8.202825      1.042471      7.702055
  C      -7.029279      1.574844      8.250199
  C      -5.936956      0.705311      8.430572
  C      -4.740922      1.174243      8.963724
  C      -4.628730      2.513308      9.321544
  F      -3.425720      2.955212      9.768330
  C      -5.694308      3.406795      9.164332
  C      -5.552469      4.862767      9.501556
  O      -4.960719      5.243909     10.496362
  C      -6.144003      5.869461      8.489732
  C      -5.851210      5.415379      7.086573
  C      -6.873508      4.996286      6.221997
  C      -6.548066      4.263302      5.082113
  N      -5.283901      3.952685      4.802785
  C      -4.280396      4.466031      5.551103
  C      -4.519169      5.220633      6.706005
  C      -6.894234      2.918741      8.625776
  C      -3.248925     -3.833510      8.363875
  C      -3.306339     -3.526775      6.885583
  O      -4.351085     -3.207612      6.314879
  N      -2.103430     -3.651059      6.226892
  C      -1.835099     -3.489165      4.854453
  C      -0.499780     -3.259484      4.477750
  C      -0.156718     -3.127617      3.138084
  C      -1.152937     -3.205065      2.172341
  F      -0.765660     -3.085373      0.873618
  C      -2.494617     -3.429249      2.502012
  C      -3.628759     -3.558543      1.518008
  O      -4.598517     -4.244552      1.799299
  C      -3.619724     -2.719026      0.231947
  C      -3.907863     -1.299533      0.655523
  C      -5.238265     -0.861752      0.791111
  C      -5.489809      0.355525      1.415005
  N      -4.506925      1.109147      1.916226
  C      -3.213181      0.734276      1.730942
  C      -2.875301     -0.461988      1.071155
  C      -2.816905     -3.580715      3.862507
  C      -4.872417     -5.671940     12.582899
  C      -5.071258     -5.915165     11.103592
  O      -4.327420     -6.643574     10.448457
  N      -6.155172     -5.264846     10.549215
  C      -6.534569     -5.311618      9.191910
  C      -6.425519     -6.493629      8.437347
  C      -6.812917     -6.499645      7.101284
  C      -7.287946     -5.332390      6.516903
  F      -7.675837     -5.394184      5.219023
  C      -7.396798     -4.131594      7.232744
  C      -7.755852     -2.807141      6.659463
  O      -8.057060     -1.880970      7.415249
  C      -7.681824     -2.594778      5.152762
  C      -7.324782     -1.180923      4.780430
  C      -8.252648     -0.283764      4.239906
  C      -7.805681      0.987866      3.876815
  N      -6.550542      1.410245      4.043434
  C      -5.648601      0.559856      4.591194
  C      -6.009046     -0.755061      4.954552
  C      -7.028222     -4.158351      8.588625
  H     -10.809577      1.198415      5.831644
  H     -10.149470     -0.229722      6.696528
  H     -11.275288      0.893212      7.512019
  H      -8.196221      0.028094      7.546140
  H      -6.030401     -0.342616      8.139814
  H      -3.884661      0.512119      9.098514
  H      -5.691808      6.842195      8.725833
  H      -7.229784      5.952105      8.654801
  H      -7.921153      5.133728      6.486862
  H      -7.312623      3.847078      4.428205
  H      -3.699059      5.550736      7.344141
  H      -7.743064      3.581698      8.487821
  H      -2.244130     -3.725005      8.793134
  H      -3.949805     -3.173302      8.888504
  H      -3.582402     -4.869671      8.531834
  H      -1.294562     -3.859707      6.806349
  H       0.277906     -3.195537      5.241913
  H       0.877651     -2.974493      2.830080
  H      -2.652876     -2.791656     -0.278264
  H      -4.414930     -3.110144     -0.413404
  H      -6.066847     -1.482114      0.450801
  H      -6.507064      0.718504      1.558159
  H      -1.836218     -0.767909      0.965135
  H      -3.852513     -3.775948      4.127730
  H      -5.030815     -6.620249     13.116035
  H      -3.830463     -5.371493     12.754524
  H      -5.546194     -4.914009     13.002461
  H      -6.631662     -4.580326     11.129076
  H      -6.042874     -7.400645      8.899391
  H      -6.759239     -7.410162      6.504149
  H      -8.660094     -2.884171      4.733360
  H      -6.946203     -3.287045      4.723787
  H      -9.296012     -0.564727      4.095389
  H      -8.500992      1.710490      3.437409
  H      -5.268203     -1.460831      5.329830
  H      -7.096802     -3.223213      9.147298
  N      -4.263035      3.790619      2.298015
  H      -4.868740      3.976470      1.495244
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169141789693
  N      -3.108367      3.966830      5.056561
  Mo     -3.764831      2.691833      3.560167
  N      -4.376338      1.058685      4.723410
  C      -3.436365      0.278033      5.514267
  C      -2.291195      1.145008      6.007559
  N      -1.650041      1.849470      4.884467
  C      -0.910114      3.057789      5.281746
  C      -1.899756      4.054098      5.849236
  C      -0.824919      0.945619      4.054743
  C      -0.998414      1.368434      2.609475
  N      -2.413944      1.601544      2.403262
  H      -1.482029      5.075046      5.809374
  H      -2.115881      3.842659      6.911547
  H      -0.436490      3.463100      4.376555
  H      -0.113625      2.823315      6.010307
  H      -0.604500      0.601086      1.928091
  H      -0.449469      2.299082      2.395503
  H      -1.199155     -0.079349      4.175199
  H       0.227393      0.965070      4.387584
  H      -3.937871     -0.152340      6.395971
  H      -3.053395     -0.576147      4.923620
  H      -2.686632      1.887196      6.710608
  H      -1.553535      0.524263      6.549091
  C     -10.443245      0.823296      6.796086
  C      -9.323089      1.719546      7.276937
  O      -9.438540      2.947392      7.298587
  N      -8.201627      1.044627      7.701089
  C      -7.028744      1.577406      8.249949
  C      -5.936522      0.708182      8.431847
  C      -4.741101      1.177506      8.965889
  C      -4.629467      2.516813      9.322960
  F      -3.427069      2.959235      9.770707
  C      -5.694953      3.409945      9.164302
  C      -5.553871      4.866132      9.501182
  O      -4.962926      5.247786     10.496196
  C      -6.144674      5.872224      8.488259
  C      -5.852017      5.416556      7.085602
  C      -6.874514      4.996121      6.221743
  C      -6.549197      4.261640      5.082809
  N      -5.285042      3.950946      4.803717
  C      -4.281372      4.465439      5.551156
  C      -4.520023      5.221484      6.705093
  C      -6.894299      2.921470      8.625010
  C      -3.248568     -3.835552      8.358907
  C      -3.306011     -3.530145      6.880336
  O      -4.351662     -3.216041      6.308683
  N      -2.102060     -3.650329      6.222691
  C      -1.832909     -3.488646      4.850352
  C      -0.497554     -3.257154      4.474716
  C      -0.153445     -3.124715      3.135270
  C      -1.148814     -3.203335      2.168613
  F      -0.760853     -3.082321      0.870109
  C      -2.490431     -3.429353      2.497241
  C      -3.623496     -3.559816      1.512084
  O      -4.592092     -4.248250      1.791590
  C      -3.614961     -2.718295      0.227367
  C      -3.904708     -1.299759      0.652985
  C      -5.235638     -0.863697      0.789158
  C      -5.488647      0.352398      1.414850
  N      -4.506598      1.106472      1.917066
  C      -3.212476      0.733344      1.731087
  C      -2.873075     -0.461626      1.069797
  C      -2.813789     -3.581492      3.857521
  C      -4.869966     -5.673739     12.583137
  C      -5.070242     -5.915788     11.103801
  O      -4.328245     -6.645049     10.447650
  N      -6.154327     -5.264477     10.551009
  C      -6.535346     -5.310705      9.194224
  C      -6.428113     -6.492717      8.439479
  C      -6.817559     -6.498445      7.104075
  C      -7.292766     -5.331013      6.520422
  F      -7.682764     -5.392514      5.223220
  C      -7.399354     -4.130067      7.236289
  C      -7.757734     -2.805358      6.663292
  O      -8.056553     -1.878302      7.419403
  C      -7.685847     -2.593535      5.156472
  C      -7.327054     -1.180511      4.782721
  C      -8.253871     -0.283048      4.240916
  C      -7.805593      0.987753      3.876620
  N      -6.550075      1.408924      4.043394
  C      -5.649211      0.558192      4.592347
  C      -6.010959     -0.755927      4.956801
  C      -7.028965     -4.157102      8.591606
  H     -10.810115      1.198489      5.832243
  H     -10.148344     -0.228513      6.697729
  H     -11.273561      0.895117      7.513669
  H      -8.194948      0.030123      7.546331
  H      -6.029605     -0.339910      8.141622
  H      -3.885069      0.515426      9.102098
  H      -5.692053      6.845012      8.723474
  H      -7.230417      5.955465      8.653167
  H      -7.922120      5.133636      6.486736
  H      -7.313867      3.844252      4.429530
  H      -3.699739      5.552603      7.342672
  H      -7.742984      3.584206      8.485948
  H      -2.243511     -3.728837      8.788077
  H      -3.948037     -3.173421      8.883226
  H      -3.584194     -4.870881      8.527788
  H      -1.293123     -3.855964      6.803009
  H       0.279447     -3.192224      5.239508
  H       0.881042     -2.970302      2.828172
  H      -2.647863     -2.789094     -0.282703
  H      -4.409571     -3.109206     -0.418839
  H      -6.063474     -1.484589      0.447991
  H      -6.506351      0.713848      1.558810
  H      -1.833617     -0.766223      0.963332
  H      -3.849415     -3.777580      4.122105
  H      -5.031715     -6.621618     13.116221
  H      -3.826845     -5.376943     12.754293
  H      -5.540878     -4.913580     13.003286
  H      -6.629222     -4.579337     11.131568
  H      -6.045138     -7.399822      8.900796
  H      -6.765310     -7.408923      6.506967
  H      -8.665469     -2.881169      4.738798
  H      -6.952136     -3.287128      4.726324
  H      -9.297493     -0.563046      4.096637
  H      -8.499958      1.710600      3.436135
  H      -5.270811     -1.462134      5.332703
  H      -7.096102     -3.221935      9.150327
  N      -4.265230      3.787453      2.299714
  H      -4.870996      3.972990      1.496745
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169144969033
  N      -3.109463      3.965016      5.056802
  Mo     -3.766509      2.689299      3.561375
  N      -4.377233      1.056203      4.725397
  C      -3.437613      0.275277      5.516386
  C      -2.292147      1.142117      6.009408
  N      -1.651458      1.846690      4.886208
  C      -0.911590      3.055090      5.283116
  C      -1.901166      4.051663      5.850076
  C      -0.826775      0.943092      4.056015
  C      -0.999369      1.367661      2.611082
  N      -2.414801      1.600566      2.403980
  H      -1.482835      5.072434      5.810728
  H      -2.118053      3.840150      6.912217
  H      -0.437925      3.460095      4.377824
  H      -0.115116      2.821186      6.011895
  H      -0.604598      0.601389      1.928938
  H      -0.450498      2.298805      2.398822
  H      -1.201940     -0.081711      4.175285
  H       0.225575      0.961262      4.389021
  H      -3.939225     -0.154693      6.398249
  H      -3.055041     -0.579273      4.926005
  H      -2.687276      1.884248      6.712704
  H      -1.554365      0.521289      6.550734
  C     -10.440779      0.823879      6.796095
  C      -9.319996      1.720468      7.274900
  O      -9.435167      2.948255      7.296058
  N      -8.198512      1.045558      7.699277
  C      -7.026121      1.578408      8.249104
  C      -5.934099      0.709283      8.432423
  C      -4.739289      1.178750      8.967758
  C      -4.628055      2.518161      9.324592
  F      -3.426166      2.960741      9.773512
  C      -5.693290      3.411227      9.164533
  C      -5.552732      4.867627      9.501290
  O      -4.963349      5.249564     10.497121
  C      -6.143785      5.873522      8.488237
  C      -5.851917      5.417505      7.085520
  C      -6.874987      4.996413      6.222568
  C      -6.550284      4.260676      5.084250
  N      -5.286350      3.949450      4.804933
  C      -4.282104      4.464710      5.551126
  C      -4.520188      5.222157      6.704320
  C      -6.892075      2.922594      8.624152
  C      -3.249237     -3.831886      8.356049
  C      -3.306709     -3.528819      6.876865
  O      -4.353488     -3.221178      6.303765
  N      -2.101456     -3.643912      6.220632
  C      -1.831312     -3.483856      4.848363
  C      -0.495918     -3.250675      4.473717
  C      -0.150675     -3.119605      3.134425
  C      -1.145011     -3.201124      2.166873
  F      -0.756076     -3.081473      0.868590
  C      -2.486585     -3.428658      2.494570
  C      -3.618455     -3.561600      1.508385
  O      -4.585507     -4.252757      1.786714
  C      -3.610979     -2.718785      0.224686
  C      -3.902415     -1.300986      0.651485
  C      -5.233889     -0.866717      0.788309
  C      -5.488353      0.348448      1.415274
  N      -4.507143      1.103171      1.918189
  C      -3.212660      0.731947      1.731310
  C      -2.871751     -0.461917      1.068840
  C      -2.811095     -3.579536      3.854710
  C      -4.867142     -5.674234     12.581237
  C      -5.069540     -5.915802     11.102346
  O      -4.328328     -6.644829     10.444763
  N      -6.154468     -5.264225     10.551309
  C      -6.537324     -5.310413      9.195116
  C      -6.431754     -6.492631      8.440385
  C      -6.823240     -6.498458      7.105592
  C      -7.298508     -5.330988      6.522265
  F      -7.690479     -5.392504      5.225698
  C      -7.403089     -4.129774      7.238001
  C      -7.760642     -2.804949      6.664929
  O      -8.058086     -1.877386      7.421062
  C      -7.690143     -2.593339      5.158139
  C      -7.329372     -1.180980      4.783677
  C      -8.255029     -0.283327      4.240150
  C      -7.805618      0.986984      3.875502
  N      -6.549978      1.407318      4.043470
  C      -5.650196      0.556332      4.593821
  C      -6.013201     -0.757329      4.958791
  C      -7.031120     -4.156782      8.592907
  H     -10.808937      1.197854      5.832143
  H     -10.146147     -0.228129      6.698611
  H     -11.270205      0.896917      7.514676
  H      -8.192410      0.030770      7.545832
  H      -6.026797     -0.338904      8.142274
  H      -3.883568      0.516542      9.105346
  H      -5.691018      6.846370      8.723049
  H      -7.229454      5.956841      8.653646
  H      -7.922419      5.133899      6.488186
  H      -7.315326      3.842438      4.431911
  H      -3.699494      5.553911      7.341103
  H      -7.740592      3.585345      8.484160
  H      -2.243862     -3.727119      8.784964
  H      -3.946909     -3.167268      8.879711
  H      -3.587572     -4.866151      8.526518
  H      -1.292422     -3.845353      6.802032
  H       0.280262     -3.183294      5.239102
  H       0.883966     -2.964334      2.828200
  H      -2.643753     -2.787998     -0.285434
  H      -4.405109     -3.110055     -0.421930
  H      -6.060991     -1.488377      0.446751
  H      -6.506511      0.708369      1.559951
  H      -1.831903     -0.764917      0.961699
  H      -3.846707     -3.776495      4.118785
  H      -5.030857     -6.621490     13.114599
  H      -3.823215     -5.380196     12.750938
  H      -5.535736     -4.912401     13.002265
  H      -6.628075     -4.578619     11.132491
  H      -6.048365     -7.399700      8.901191
  H      -6.772367     -7.409119      6.508769
  H      -8.671238     -2.878419      4.742061
  H      -6.958707     -3.288314      4.726397
  H      -9.298713     -0.562722      4.095114
  H      -8.499109      1.709998      3.433956
  H      -5.273822     -1.463775      5.335647
  H      -7.097015     -3.221460      9.151515
  N      -4.268431      3.784333      2.301140
  H      -4.874724      3.970633      1.498661
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169147474747
  N      -3.111062      3.962479      5.057003
  Mo     -3.768974      2.686400      3.562542
  N      -4.378699      1.053250      4.727377
  C      -3.439769      0.271730      5.518553
  C      -2.293778      1.137973      6.011350
  N      -1.653536      1.842690      4.888251
  C      -0.913721      3.051067      5.284783
  C      -1.903143      4.048070      5.851043
  C      -0.829577      0.939603      4.057065
  C      -1.000609      1.367452      2.612896
  N      -2.415837      1.600155      2.404473
  H      -1.483934      5.068512      5.812436
  H      -2.121115      3.836510      6.912927
  H      -0.439794      3.455684      4.379499
  H      -0.117359      2.817877      6.013920
  H      -0.604443      0.603138      1.929357
  H      -0.451906      2.299368      2.403710
  H      -1.206377     -0.084851      4.173986
  H       0.222732      0.955334      4.390490
  H      -3.941704     -0.157563      6.400566
  H      -3.057937     -0.583374      4.928518
  H      -2.688287      1.879998      6.715151
  H      -1.556103      0.516749      6.552272
  C     -10.438962      0.824262      6.796519
  C      -9.317955      1.721448      7.274110
  O      -9.433231      2.949151      7.294721
  N      -8.196312      1.046909      7.698842
  C      -7.024498      1.580044      8.249897
  C      -5.932616      0.711084      8.434873
  C      -4.738346      1.180957      8.971369
  C      -4.627402      2.520666      9.327499
  F      -3.425923      2.963552      9.777430
  C      -5.692507      3.413639      9.165917
  C      -5.552657      4.870336      9.502480
  O      -4.963160      5.252625     10.498149
  C      -6.142445      5.876102      8.488524
  C      -5.851715      5.418926      7.085818
  C      -6.875499      4.997877      6.223727
  C      -6.551739      4.260565      5.086060
  N      -5.288187      3.948069      4.806497
  C      -4.283173      4.463587      5.551291
  C      -4.520433      5.222476      6.703789
  C      -6.890840      2.924521      8.624738
  C      -3.250018     -3.828872      8.351094
  C      -3.307338     -3.530986      6.870992
  O      -4.355576     -3.231172      6.295886
  N      -2.100347     -3.639017      6.216786
  C      -1.828750     -3.480528      4.844575
  C      -0.493244     -3.245430      4.471286
  C      -0.146583     -3.115486      3.132089
  C      -1.139570     -3.199782      2.163265
  F      -0.749384     -3.081268      0.865110
  C      -2.481144     -3.428916      2.489728
  C      -3.611558     -3.563504      1.502196
  O      -4.576588     -4.258462      1.777986
  C      -3.604780     -2.718641      0.220191
  C      -3.898661     -1.301992      0.648780
  C      -5.230873     -0.870194      0.786175
  C      -5.487494      0.343726      1.414702
  N      -4.507609      1.099414      1.918796
  C      -3.212628      0.730791      1.731123
  C      -2.869526     -0.461613      1.067162
  C      -2.807108     -3.578918      3.849738
  C      -4.865695     -5.675211     12.581882
  C      -5.068746     -5.914621     11.102828
  O      -4.328397     -6.643502     10.444406
  N      -6.154015     -5.262565     10.552876
  C      -6.537992     -5.308640      9.196974
  C      -6.434253     -6.491270      8.442429
  C      -6.827363     -6.497266      7.108036
  C      -7.302442     -5.329747      6.524735
  F      -7.695999     -5.391190      5.228627
  C      -7.405305     -4.128321      7.240323
  C      -7.762706     -2.803795      6.667167
  O      -8.057635     -1.875436      7.423571
  C      -7.695743     -2.592946      5.160080
  C      -7.332590     -1.181411      4.784408
  C      -8.256787     -0.283430      4.238807
  C      -7.805989      0.986398      3.873753
  N      -6.550223      1.405778      4.043273
  C      -5.651776      0.554286      4.595019
  C      -6.016333     -0.758879      4.960617
  C      -7.031514     -4.154962      8.594832
  H     -10.808541      1.197785      5.832825
  H     -10.143905     -0.227699      6.699069
  H     -11.267567      0.897439      7.516038
  H      -8.190780      0.031835      7.546772
  H      -6.024905     -0.337354      8.145063
  H      -3.882870      0.518637      9.110494
  H      -5.688554      6.848624      8.722643
  H      -7.227902      5.960880      8.654333
  H      -7.922651      5.136057      6.489860
  H      -7.317293      3.841968      4.434779
  H      -3.699216      5.554624      7.339615
  H      -7.739330      3.587228      8.483876
  H      -2.244385     -3.726101      8.779137
  H      -3.945277     -3.160455      8.873172
  H      -3.591856     -4.861150      8.524848
  H      -1.291178     -3.835321      6.799738
  H       0.281871     -3.175388      5.237575
  H       0.888263     -2.959181      2.827000
  H      -2.637106     -2.785703     -0.289499
  H      -4.397927     -3.110246     -0.427434
  H      -6.056861     -1.492894      0.443871
  H      -6.506300      0.701640      1.559808
  H      -1.829137     -0.762281      0.959220
  H      -3.842727     -3.776845      4.113064
  H      -5.034116     -6.622213     13.114397
  H      -3.820476     -5.385989     12.752286
  H      -5.531054     -4.910967     13.003371
  H      -6.626809     -4.576846     11.134537
  H      -6.050971     -7.398489      8.903069
  H      -6.777900     -7.408255      6.511638
  H      -8.679424     -2.874569      4.747392
  H      -6.968030     -3.289976      4.725268
  H      -9.300540     -0.562154      4.092705
  H      -8.498503      1.709636      3.431065
  H      -5.277926     -1.465467      5.339113
  H      -7.096313     -3.219444      9.153240
  N      -4.272571      3.781092      2.302991
  H      -4.879309      3.969253      1.501317
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169149778993
  N      -3.111717      3.961477      5.055963
  Mo     -3.770703      2.685243      3.562220
  N      -4.378709      1.052187      4.728161
  C      -3.439658      0.270806      5.519390
  C      -2.293128      1.136955      6.011216
  N      -1.653771      1.841567      4.887624
  C      -0.914021      3.050174      5.283292
  C      -1.903361      4.047291      5.849479
  C      -0.830416      0.938750      4.055602
  C      -1.001615      1.368105      2.611828
  N      -2.416953      1.600352      2.403521
  H      -1.484240      5.067776      5.810448
  H      -2.121023      3.836105      6.911500
  H      -0.440449      3.454517      4.377702
  H      -0.117279      2.817617      6.012248
  H      -0.605008      0.604827      1.927383
  H      -0.453358      2.300553      2.403739
  H      -1.207771     -0.085663      4.171577
  H       0.221999      0.953466      4.388885
  H      -3.941336     -0.157852      6.401882
  H      -3.058371     -0.584698      4.929664
  H      -2.686953      1.879047      6.715364
  H      -1.555112      0.515672      6.551685
  C     -10.438086      0.824818      6.796506
  C      -9.316484      1.721554      7.274033
  O      -9.431045      2.949433      7.294345
  N      -8.195302      1.046447      7.698637
  C      -7.023195      1.578939      8.249636
  C      -5.931727      0.709507      8.434018
  C      -4.737084      1.178713      8.970209
  C      -4.625356      2.518107      9.326881
  F      -3.423528      2.960159      9.776594
  C      -5.690103      3.411600      9.165986
  C      -5.549437      4.868045      9.502915
  O      -4.960016      5.249758     10.498819
  C      -6.140033      5.874514      8.490194
  C      -5.850594      5.418239      7.087008
  C      -6.875132      4.997314      6.225697
  C      -6.552350      4.259979      5.087770
  N      -5.289082      3.947231      4.807364
  C      -4.283353      4.462916      5.551132
  C      -4.519623      5.221968      6.703724
  C      -6.888719      2.923169      8.624870
  C      -3.251269     -3.823231      8.352700
  C      -3.308507     -3.526715      6.872285
  O      -4.357278     -3.230485      6.296352
  N      -2.100843     -3.632267      6.218862
  C      -1.828834     -3.475421      4.846606
  C      -0.493412     -3.239267      4.473715
  C      -0.146243     -3.110820      3.134556
  C      -1.138532     -3.197770      2.165371
  F      -0.747860     -3.080768      0.867212
  C      -2.479998     -3.427929      2.491438
  C      -3.609568     -3.564753      1.503366
  O      -4.574184     -4.260300      1.779450
  C      -3.603084     -2.720271      0.221080
  C      -3.897864     -1.303615      0.649033
  C      -5.230384     -0.872948      0.786858
  C      -5.487898      0.340785      1.415317
  N      -4.508532      1.097346      1.919087
  C      -3.213302      0.730022      1.730797
  C      -2.869327     -0.462125      1.066768
  C      -2.806565     -3.576299      3.851411
  C      -4.864922     -5.675399     12.579832
  C      -5.068744     -5.914089     11.100884
  O      -4.327769     -6.641631     10.441421
  N      -6.154859     -5.262543     10.551800
  C      -6.539601     -5.308832      9.196046
  C      -6.436643     -6.491745      8.441745
  C      -6.830200     -6.498007      7.107441
  C      -7.304918     -5.330390      6.523908
  F      -7.698929     -5.392089      5.227926
  C      -7.407042     -4.128670      7.239246
  C      -7.763952     -2.804066      6.665886
  O      -8.058434     -1.875633      7.422089
  C      -7.697638     -2.593074      5.158808
  C      -7.333436     -1.181625      4.783687
  C      -8.256722     -0.283323      4.236999
  C      -7.805247      0.986401      3.872353
  N      -6.549534      1.405367      4.043160
  C      -5.651859      0.553518      4.595623
  C      -6.017212     -0.759517      4.961134
  C      -7.032735     -4.155085      8.593720
  H     -10.807629      1.198924      5.833031
  H     -10.143466     -0.227199      6.698647
  H     -11.266447      0.898035      7.516308
  H      -8.190555      0.031369      7.546580
  H      -6.024599     -0.338734      8.143924
  H      -3.881858      0.516051      9.108666
  H      -5.685920      6.846846      8.724629
  H      -7.225393      5.959219      8.657031
  H      -7.922112      5.135211      6.492739
  H      -7.318539      3.841123      4.437324
  H      -3.697862      5.554208      7.338832
  H      -7.736941      3.586247      8.484579
  H      -2.245226     -3.721973      8.780439
  H      -3.945174     -3.153071      8.874387
  H      -3.595244     -4.854758      8.527332
  H      -1.291489     -3.826515      6.802383
  H       0.281171     -3.166992      5.240311
  H       0.888546     -2.953536      2.829806
  H      -2.635210     -2.787115     -0.288305
  H      -4.395804     -3.112658     -0.426581
  H      -6.055964     -1.496530      0.445137
  H      -6.507006      0.697767      1.560669
  H      -1.828680     -0.761701      0.958366
  H      -3.842067     -3.775270      4.114472
  H      -5.033833     -6.622451     13.111880
  H      -3.819512     -5.387232     12.749970
  H      -5.529648     -4.910904     13.001983
  H      -6.627945     -4.577356     11.133928
  H      -6.053687     -7.399072      8.902572
  H      -6.781302     -7.409264      6.511278
  H      -8.682004     -2.873173      4.746989
  H      -6.971327     -3.290735      4.722891
  H      -9.300352     -0.561818      4.089643
  H      -8.497139      1.709766      3.428905
  H      -5.279313     -1.466241      5.340307
  H      -7.096750     -3.219282      9.151876
  N      -4.276031      3.779652      2.303080
  H      -4.883497      3.968922      1.502283
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169151401550
  N      -3.112610      3.959983      5.054926
  Mo     -3.772531      2.683833      3.561660
  N      -4.378524      1.050767      4.728580
  C      -3.439545      0.269734      5.520246
  C      -2.292414      1.135783      6.010933
  N      -1.653984      1.840261      4.886808
  C      -0.914330      3.049129      5.281590
  C      -1.903619      4.046471      5.847563
  C      -0.831147      0.937833      4.053945
  C      -1.002369      1.368821      2.610606
  N      -2.417818      1.600629      2.402393
  H      -1.484845      5.067060      5.807586
  H      -2.120687      3.836017      6.909865
  H      -0.440994      3.453153      4.375718
  H      -0.117264      2.817140      6.010423
  H      -0.605329      0.606539      1.925304
  H      -0.454537      2.301753      2.403624
  H      -1.209093     -0.086524      4.168765
  H       0.221267      0.951468      4.387358
  H      -3.941238     -0.157853      6.403285
  H      -3.058825     -0.586422      4.931120
  H      -2.685442      1.877993      6.715428
  H      -1.554038      0.514408      6.550892
  C     -10.437753      0.826530      6.796794
  C      -9.316031      1.722374      7.275970
  O      -9.429992      2.950349      7.296265
  N      -8.195510      1.046672      7.700905
  C      -7.023015      1.578568      8.251678
  C      -5.931803      0.708624      8.435481
  C      -4.736729      1.177296      8.971181
  C      -4.624185      2.516602      9.327870
  F      -3.421881      2.957994      9.776961
  C      -5.688713      3.410647      9.167497
  C      -5.547003      4.866979      9.503956
  O      -4.956730      5.248569     10.499450
  C      -6.137793      5.873727      8.491636
  C      -5.849592      5.417394      7.088253
  C      -6.874827      4.996738      6.227695
  C      -6.553142      4.259176      5.089577
  N      -5.290188      3.945948      4.808312
  C      -4.283762      4.461614      5.551178
  C      -4.518935      5.220738      6.703938
  C      -6.887768      2.922659      8.626932
  C      -3.254700     -3.820895      8.350610
  C      -3.310639     -3.525387      6.869922
  O      -4.359508     -3.232468      6.292352
  N      -2.101785     -3.627567      6.218211
  C      -1.828542     -3.471360      4.846097
  C      -0.493166     -3.232869      4.474552
  C      -0.144706     -3.105082      3.135704
  C      -1.135634     -3.194776      2.165516
  F      -0.743610     -3.078671      0.867667
  C      -2.477084     -3.427069      2.490219
  C      -3.605341     -3.566108      1.500987
  O      -4.568649     -4.263758      1.775853
  C      -3.599550     -2.720926      0.219107
  C      -3.895902     -1.304893      0.647877
  C      -5.228891     -0.876037      0.786681
  C      -5.487652      0.337191      1.415549
  N      -4.509037      1.094971      1.918953
  C      -3.213412      0.729370      1.729984
  C      -2.868296     -0.462176      1.065378
  C      -2.804934     -3.575029      3.849873
  C      -4.865946     -5.674865     12.580491
  C      -5.069430     -5.912572     11.101346
  O      -4.327138     -6.638183     10.441051
  N      -6.156344     -5.262065     10.552754
  C      -6.541206     -5.308732      9.196966
  C      -6.438657     -6.491935      8.443222
  C      -6.832100     -6.498729      7.108903
  C      -7.306279     -5.331102      6.524832
  F      -7.700315     -5.393417      5.228902
  C      -7.407983     -4.128993      7.239593
  C      -7.764488     -2.804328      6.665920
  O      -8.057851     -1.875510      7.421965
  C      -7.699198     -2.593407      5.158746
  C      -7.334229     -1.182022      4.783877
  C      -8.256701     -0.283390      4.236278
  C      -7.804507      0.986052      3.871525
  N      -6.548766      1.404560      4.043066
  C      -5.651773      0.552391      4.596168
  C      -6.017857     -0.760355      4.961981
  C      -7.033695     -4.155010      8.594118
  H     -10.806648      1.202540      5.833948
  H     -10.143237     -0.225293      6.697331
  H     -11.266343      0.898482      7.516381
  H      -8.191125      0.031746      7.548170
  H      -6.025306     -0.339535      8.145413
  H      -3.881565      0.514389      9.108973
  H      -5.683043      6.845784      8.725885
  H      -7.223018      5.959054      8.659248
  H      -7.921623      5.134950      6.495357
  H      -7.320084      3.840463      4.439894
  H      -3.696654      5.553011      7.338335
  H      -7.735810      3.586111      8.487047
  H      -2.248828     -3.720362      8.778939
  H      -3.948260     -3.149716      8.871359
  H      -3.600204     -4.851868      8.525623
  H      -1.292697     -3.819424      6.802762
  H       0.280314     -3.158331      5.242046
  H       0.890091     -2.945918      2.831984
  H      -2.631435     -2.786561     -0.289899
  H      -4.391578     -3.113929     -0.429018
  H      -6.053876     -1.500655      0.445375
  H      -6.507192      0.692811      1.561319
  H      -1.827282     -0.760273      0.956213
  H      -3.840321     -3.775949      4.111855
  H      -5.035984     -6.622172     13.111684
  H      -3.820367     -5.387947     12.751363
  H      -5.530251     -4.910128     13.002908
  H      -6.630570     -4.577976     11.135234
  H      -6.056363     -7.399293      8.904622
  H      -6.783537     -7.410289      6.513107
  H      -8.684071     -2.872654      4.747896
  H      -6.974065     -3.291626      4.722113
  H      -9.300322     -0.561561      4.088167
  H      -8.495823      1.709537      3.427372
  H      -5.280277     -1.467284      5.341479
  H      -7.097170     -3.218954      9.151834
  N      -4.279784      3.777980      2.302953
  H      -4.887812      3.967991      1.502763
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169153644406
  N      -3.113974      3.958298      5.052866
  Mo     -3.775700      2.682694      3.559984
  N      -4.379032      1.049905      4.728425
  C      -3.440365      0.269090      5.520605
  C      -2.292302      1.134596      6.009926
  N      -1.654937      1.838615      4.885149
  C      -0.915140      3.047630      5.278724
  C      -1.904124      4.045481      5.844253
  C      -0.833070      0.936535      4.051130
  C      -1.004098      1.369982      2.608502
  N      -2.419632      1.601388      2.400267
  H      -1.485702      5.066101      5.802917
  H      -2.120440      3.836147      6.906916
  H      -0.441937      3.451040      4.372525
  H      -0.117819      2.816196      6.007481
  H      -0.606529      0.609160      1.921883
  H      -0.456767      2.303526      2.403222
  H      -1.212164     -0.087601      4.164222
  H       0.219281      0.948343      4.384790
  H      -3.942229     -0.157143      6.404196
  H      -3.060473     -0.587833      4.932159
  H      -2.684002      1.877099      6.714898
  H      -1.553721      0.512836      6.549135
  C     -10.437414      0.827831      6.796929
  C      -9.315657      1.722943      7.277759
  O      -9.429269      2.951029      7.298294
  N      -8.195782      1.046628      7.703071
  C      -7.022624      1.577836      8.253146
  C      -5.931781      0.707141      8.435772
  C      -4.736010      1.174937      8.970535
  C      -4.622304      2.514032      9.327492
  F      -3.419357      2.954390      9.775697
  C      -5.686482      3.408856      9.168263
  C      -5.543229      4.864824      9.504840
  O      -4.951410      5.245662     10.499715
  C      -6.134272      5.872533      8.493639
  C      -5.847792      5.416630      7.089863
  C      -6.874097      4.997093      6.230222
  C      -6.554164      4.259635      5.091540
  N      -5.291772      3.945471      4.808920
  C      -4.284270      4.460453      5.550756
  C      -4.517610      5.219227      6.704078
  C      -6.886249      2.921662      8.628574
  C      -3.252784     -3.815196      8.354039
  C      -3.309384     -3.521284      6.873060
  O      -4.358954     -3.231409      6.295162
  N      -2.100253     -3.621657      6.221534
  C      -1.827253     -3.467062      4.849141
  C      -0.492112     -3.227566      4.477600
  C      -0.143487     -3.101134      3.138723
  C      -1.134028     -3.193157      2.168509
  F      -0.741925     -3.078225      0.870568
  C      -2.475249     -3.426629      2.493126
  C      -3.602976     -3.567709      1.503638
  O      -4.565986     -4.265661      1.778809
  C      -3.597003     -2.723555      0.220781
  C      -3.894633     -1.307455      0.648439
  C      -5.228043     -0.880110      0.787279
  C      -5.488086      0.333158      1.415377
  N      -4.510313      1.092510      1.917957
  C      -3.214270      0.728483      1.728919
  C      -2.867949     -0.463191      1.065084
  C      -2.803329     -3.573257      3.852804
  C      -4.868392     -5.677474     12.579029
  C      -5.069930     -5.911728     11.098953
  O      -4.325450     -6.633840     10.437527
  N      -6.158237     -5.263084     10.551109
  C      -6.542376     -5.309063      9.194900
  C      -6.439136     -6.491916      8.440837
  C      -6.831557     -6.498337      7.106204
  C      -7.305892     -5.330506      6.522442
  F      -7.699258     -5.392641      5.226255
  C      -7.408435     -4.128686      7.237567
  C      -7.765551     -2.803840      6.664615
  O      -8.057887     -1.875280      7.421245
  C      -7.702566     -2.592062      5.157372
  C      -7.336481     -1.180745      4.783217
  C      -8.257713     -0.281417      4.234647
  C      -7.804241      0.987456      3.869579
  N      -6.548308      1.404940      4.041964
  C      -5.652459      0.552175      4.596092
  C      -6.019835     -0.760014      4.962322
  C      -7.034563     -4.155117      8.592262
  H     -10.806124      1.206306      5.834950
  H     -10.142722     -0.223759      6.695174
  H     -11.265975      0.897646      7.516761
  H      -8.191551      0.031856      7.549319
  H      -6.026258     -0.340858      8.145636
  H      -3.880970      0.511630      9.107177
  H      -5.678492      6.844037      8.728033
  H      -7.219275      5.958758      8.662339
  H      -7.920561      5.135989      6.498833
  H      -7.322224      3.841840      4.442672
  H      -3.694561      5.550955      7.337640
  H      -7.734047      3.585579      8.489613
  H      -2.246483     -3.715951      8.781481
  H      -3.944741     -3.142153      8.874692
  H      -3.600149     -4.845229      8.530297
  H      -1.290781     -3.811779      6.806291
  H       0.280997     -3.151164      5.245286
  H       0.891103     -2.940836      2.835020
  H      -2.628460     -2.788964     -0.287419
  H      -4.388226     -3.117723     -0.427590
  H      -6.052371     -1.506083      0.446903
  H      -6.508049      0.687515      1.561109
  H      -1.826645     -0.760262      0.956042
  H      -3.838492     -3.775357      4.114618
  H      -5.039432     -6.626198     13.107478
  H      -3.822964     -5.391341     12.752505
  H      -5.533296     -4.913733     13.002163
  H      -6.635226     -4.581882     11.134603
  H      -6.057154     -7.399455      8.902288
  H      -6.782240     -7.409559      6.509865
  H      -8.688374     -2.870044      4.748069
  H      -6.979066     -3.290897      4.719049
  H      -9.301437     -0.558808      4.085806
  H      -8.494560      1.711298      3.424474
  H      -5.282846     -1.467376      5.342304
  H      -7.098274     -3.219306      9.150316
  N      -4.285676      3.776477      2.302109
  H      -4.894576      3.968396      1.503100
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169154563506
  N      -3.115436      3.956474      5.052557
  Mo     -3.777578      2.680937      3.559769
  N      -4.378744      1.048011      4.729090
  C      -3.440449      0.267743      5.522222
  C      -2.291956      1.133270      6.010672
  N      -1.655365      1.837224      4.885536
  C      -0.915930      3.046624      5.278425
  C      -1.905135      4.044776      5.843193
  C      -0.833737      0.935724      4.050974
  C      -1.004099      1.370926      2.608768
  N      -2.419691      1.601838      2.399925
  H      -1.487186      5.065550      5.800661
  H      -2.121001      3.836423      6.906150
  H      -0.442669      3.449631      4.372068
  H      -0.118596      2.815811      6.007411
  H      -0.605839      0.611067      1.921542
  H      -0.457052      2.304890      2.404842
  H      -1.213500     -0.088313      4.162668
  H       0.218520      0.946510      4.385113
  H      -3.942773     -0.157210      6.406163
  H      -3.060862     -0.589945      4.934711
  H      -2.683042      1.875900      6.715855
  H      -1.553074      0.511438      6.549496
  C     -10.437984      0.830844      6.797877
  C      -9.316090      1.725383      7.279380
  O      -9.429118      2.953507      7.299612
  N      -8.196898      1.048582      7.705772
  C      -7.023432      1.579470      8.255514
  C      -5.932819      0.708384      8.438145
  C      -4.736800      1.175891      8.972590
  C      -4.622616      2.515106      9.329108
  F      -3.419430      2.955185      9.776880
  C      -5.686564      3.410267      9.169826
  C      -5.542581      4.866307      9.505569
  O      -4.949546      5.247481     10.499634
  C      -6.133497      5.873621      8.493863
  C      -5.847814      5.416462      7.090304
  C      -6.874693      4.996362      6.231578
  C      -6.555578      4.258094      5.093173
  N      -5.293412      3.943652      4.809910
  C      -4.285412      4.458982      5.550907
  C      -4.517833      5.218393      6.704013
  C      -6.886610      2.923318      8.630537
  C      -3.258836     -3.817479      8.347194
  C      -3.312937     -3.525057      6.865906
  O      -4.362259     -3.239558      6.285372
  N      -2.101866     -3.621198      6.217255
  C      -1.826523     -3.466430      4.845332
  C      -0.491234     -3.223901      4.476394
  C      -0.140278     -3.096630      3.138141
  C      -1.128837     -3.190648      2.166017
  F      -0.734671     -3.074633      0.868739
  C      -2.470141     -3.426990      2.488084
  C      -3.595941     -3.569512      1.496518
  O      -4.557257     -4.270871      1.768580
  C      -3.590298     -2.722728      0.215385
  C      -3.890347     -1.307995      0.645724
  C      -5.224491     -0.883364      0.785892
  C      -5.486384      0.328828      1.415347
  N      -4.509750      1.089660      1.917917
  C      -3.213091      0.728091      1.728078
  C      -2.865036     -0.462357      1.062884
  C      -2.800472     -3.574829      3.847084
  C      -4.867023     -5.677926     12.580764
  C      -5.069190     -5.910947     11.100561
  O      -4.324704     -6.631969     10.437901
  N      -6.158295     -5.262615     10.554111
  C      -6.543466     -5.308398      9.198174
  C      -6.441573     -6.491418      8.444290
  C      -6.834754     -6.497773      7.109939
  C      -7.308616     -5.329635      6.526434
  F      -7.702658     -5.391687      5.230444
  C      -7.409834     -4.127620      7.241348
  C      -7.766334     -2.802608      6.668386
  O      -8.056886     -1.873407      7.425001
  C      -7.704678     -2.591456      5.161041
  C      -7.337577     -1.180767      4.785629
  C      -8.257979     -0.281369      4.235745
  C      -7.803409      0.986593      3.868927
  N      -6.547232      1.403262      4.041285
  C      -5.652196      0.550544      4.596918
  C      -6.020556     -0.760910      4.964513
  C      -7.035189     -4.154150      8.595780
  H     -10.806625      1.210386      5.836339
  H     -10.143461     -0.220690      6.695112
  H     -11.266476      0.899823      7.517841
  H      -8.192667      0.033831      7.551771
  H      -6.027774     -0.339619      8.148238
  H      -3.881866      0.512412      9.109244
  H      -5.677054      6.845038      8.727388
  H      -7.218370      5.960597      8.662900
  H      -7.921021      5.135539      6.500647
  H      -7.324313      3.840035      4.445075
  H      -3.694361      5.550610      7.336855
  H      -7.734196      3.587522      8.491441
  H      -2.253318     -3.718057      8.776281
  H      -3.951525     -3.143791      8.865959
  H      -3.607070     -4.847061      8.523987
  H      -1.293046     -3.808584      6.803852
  H       0.280152     -3.145753      5.245688
  H       0.894528     -2.934013      2.836439
  H      -2.621235     -2.785718     -0.292148
  H      -4.380384     -3.116833     -0.434390
  H      -6.047865     -1.510540      0.445399
  H      -6.506969      0.681099      1.561991
  H      -1.823241     -0.757406      0.952737
  H      -3.835691     -3.779095      4.106881
  H      -5.040926     -6.626464     13.108661
  H      -3.820785     -5.394995     12.754455
  H      -5.529868     -4.912523     13.004205
  H      -6.635556     -4.582299     11.138364
  H      -6.060033     -7.399179      8.905659
  H      -6.786421     -7.409004      6.513570
  H      -8.691003     -2.869078      4.752762
  H      -6.982089     -3.291150      4.722664
  H      -9.301932     -0.558052      4.087251
  H      -8.492908      1.710389      3.422448
  H      -5.284013     -1.468559      5.345047
  H      -7.097749     -3.218236      9.153765
  N      -4.289872      3.774080      2.302174
  H      -4.899170      3.965779      1.503386
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169157054150
  N      -3.116899      3.955179      5.051549
  Mo     -3.779892      2.679954      3.558684
  N      -4.379234      1.047144      4.729013
  C      -3.441304      0.266976      5.522552
  C      -2.292420      1.132256      6.010580
  N      -1.656296      1.836114      4.885268
  C      -0.917043      3.045756      5.277588
  C      -1.906300      4.044276      5.841575
  C      -0.835023      0.935024      4.050274
  C      -1.004804      1.371717      2.608484
  N      -2.420432      1.602296      2.399131
  H      -1.488594      5.065086      5.798017
  H      -2.121887      3.836819      6.904752
  H      -0.443626      3.448276      4.371117
  H      -0.119832      2.815409      6.006858
  H      -0.606082      0.612677      1.920659
  H      -0.457941      2.305990      2.405690
  H      -1.215458     -0.088860      4.160882
  H       0.217201      0.944903      4.384607
  H      -3.944009     -0.157325      6.406545
  H      -3.061992     -0.591104      4.935464
  H      -2.682908      1.874970      6.715993
  H      -1.553508      0.510138      6.549020
  C     -10.437071      0.831940      6.799578
  C      -9.314987      1.726321      7.280750
  O      -9.427658      2.954417      7.300863
  N      -8.196081      1.049342      7.707841
  C      -7.022329      1.580275      8.257045
  C      -5.931626      0.709176      8.439598
  C      -4.735417      1.176859      8.973539
  C      -4.621163      2.516321      9.329481
  F      -3.417823      2.956638      9.776631
  C      -5.685156      3.411426      9.170266
  C      -5.540982      4.867667      9.505450
  O      -4.947089      5.249238     10.498869
  C      -6.132587      5.874605      8.493618
  C      -5.847652      5.416763      7.090082
  C      -6.875141      4.996458      6.232169
  C      -6.556868      4.257664      5.093859
  N      -5.294958      3.942884      4.809930
  C      -4.286463      4.458278      5.550216
  C      -4.517901      5.218243      6.703171
  C      -6.885490      2.924270      8.631681
  C      -3.259090     -3.816601      8.346592
  C      -3.312893     -3.525628      6.865004
  O      -4.362408     -3.242489      6.283615
  N      -2.101238     -3.619840      6.217201
  C      -1.825114     -3.465203      4.845374
  C      -0.489781     -3.221342      4.477392
  C      -0.137787     -3.094028      3.139406
  C      -1.125573     -3.189169      2.166526
  F      -0.730581     -3.072867      0.869588
  C      -2.466857     -3.426881      2.487610
  C      -3.591833     -3.570753      1.495223
  O      -4.552215     -4.273741      1.766204
  C      -3.586417     -2.723499      0.214347
  C      -3.888063     -1.309212      0.645060
  C      -5.222695     -0.886179      0.785446
  C      -5.485809      0.325724      1.414995
  N      -4.509919      1.087645      1.917331
  C      -3.212854      0.727599      1.727290
  C      -2.863622     -0.462462      1.062089
  C      -2.798173     -3.574887      3.846376
  C      -4.867656     -5.681192     12.579773
  C      -5.069521     -5.911935     11.099163
  O      -4.324284     -6.630872     10.435119
  N      -6.159599     -5.264232     10.554014
  C      -6.544918     -5.308856      9.198083
  C      -6.443209     -6.491448      8.443542
  C      -6.836893     -6.497117      7.109416
  C      -7.311033     -5.328702      6.526845
  F      -7.705873     -5.390303      5.231112
  C      -7.411726     -4.126939      7.242282
  C      -7.768088     -2.801589      6.670046
  O      -8.057655     -1.872418      7.427246
  C      -7.707212     -2.590002      5.162777
  C      -7.339262     -1.179767      4.786735
  C      -8.259020     -0.280237      4.236025
  C      -7.803530      0.987012      3.867969
  N      -6.547067      1.402821      4.040254
  C      -5.652705      0.550055      4.596960
  C      -6.021968     -0.760757      4.965517
  C      -7.036718     -4.154237      8.596557
  H     -10.806101      1.211557      5.838203
  H     -10.142753     -0.219641      6.696566
  H     -11.265263      0.900761      7.519892
  H      -8.191704      0.034568      7.553887
  H      -6.026678     -0.338975      8.149974
  H      -3.880442      0.513398      9.110334
  H      -5.675933      6.846124      8.726431
  H      -7.217346      5.961666      8.663159
  H      -7.921269      5.135796      6.501878
  H      -7.326159      3.839653      4.446362
  H      -3.694007      5.550643      7.335368
  H      -7.733144      3.588436      8.492640
  H      -2.253746     -3.716917      8.776048
  H      -3.951862     -3.142253      8.864574
  H      -3.607490     -4.845958      8.524354
  H      -1.292630     -3.805337      6.804521
  H       0.280890     -3.142307      5.247302
  H       0.897147     -2.930660      2.838532
  H      -2.617086     -2.785269     -0.292806
  H      -4.375847     -3.118139     -0.435940
  H      -6.045398     -1.514364      0.445206
  H      -6.506771      0.676737      1.562022
  H      -1.821565     -0.756498      0.951674
  H      -3.833424     -3.779969      4.105379
  H      -5.042792     -6.630301     13.106326
  H      -3.821202     -5.399490     12.754201
  H      -5.529981     -4.915723     13.003921
  H      -6.637880     -4.585584     11.139353
  H      -6.061503     -7.399427      8.904237
  H      -6.788916     -7.407963      6.512504
  H      -8.693820     -2.867266      4.754798
  H      -6.984992     -3.290035      4.724193
  H      -9.303215     -0.556194      4.087968
  H      -8.492332      1.710887      3.420590
  H      -5.285870     -1.468665      5.346362
  H      -7.099134     -3.218717      9.155158
  N      -4.294536      3.772306      2.301456
  H      -4.904548      3.964370      1.503302
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169159015868
  N      -3.118480      3.953880      5.050845
  Mo     -3.782333      2.678497      3.558182
  N      -4.379692      1.046028      4.729833
  C      -3.442069      0.266399      5.524365
  C      -2.292859      1.131705      6.011838
  N      -1.657080      1.835048      4.886193
  C      -0.918175      3.045098      5.277554
  C      -1.907627      4.044170      5.840234
  C      -0.836162      0.934295      4.050977
  C      -1.005179      1.372283      2.609408
  N      -2.420813      1.602519      2.399271
  H      -1.490037      5.064972      5.795253
  H      -2.122985      3.838038      6.903713
  H      -0.444527      3.446795      4.370854
  H      -0.121159      2.815649      6.007345
  H      -0.605925      0.613843      1.921227
  H      -0.458359      2.306793      2.407636
  H      -1.217255     -0.089462      4.160630
  H       0.216109      0.943309      4.385333
  H      -3.945261     -0.156853      6.408603
  H      -3.062894     -0.592380      4.938201
  H      -2.682892      1.874852      6.717073
  H      -1.554042      0.509510      6.550370
  C     -10.435920      0.832708      6.801058
  C      -9.313803      1.727740      7.280740
  O      -9.426339      2.955852      7.299705
  N      -8.195018      1.051125      7.708998
  C      -7.021186      1.582503      8.257703
  C      -5.930429      0.711602      8.440544
  C      -4.734265      1.179543      8.974275
  C      -4.620186      2.519179      9.329622
  F      -3.416930      2.959801      9.776583
  C      -5.684129      3.414089      9.170101
  C      -5.539925      4.870580      9.504806
  O      -4.945998      5.252515     10.498004
  C      -6.131802      5.877071      8.492637
  C      -5.847457      5.418285      7.089239
  C      -6.875627      4.997493      6.232383
  C      -6.558248      4.257503      5.094608
  N      -5.296634      3.941987      4.810246
  C      -4.287625      4.457813      5.549447
  C      -4.517959      5.219213      6.701731
  C      -6.884548      2.926684      8.631920
  C      -3.261932     -3.817102      8.343421
  C      -3.314783     -3.527493      6.861507
  O      -4.364299     -3.247610      6.278691
  N      -2.102076     -3.619486      6.215221
  C      -1.824407     -3.464683      4.843811
  C      -0.488944     -3.218822      4.477605
  C      -0.135291     -3.090612      3.140133
  C      -1.121772     -3.186950      2.165910
  F      -0.725486     -3.069327      0.869540
  C      -2.463005     -3.426898      2.485246
  C      -3.586443     -3.572170      1.491301
  O      -4.545620     -4.277691      1.760124
  C      -3.580779     -2.723505      0.211429
  C      -3.884483     -1.309996      0.643292
  C      -5.219735     -0.889221      0.784301
  C      -5.484451      0.321935      1.414688
  N      -4.509544      1.084899      1.917238
  C      -3.211949      0.727028      1.726741
  C      -2.861149     -0.462005      1.060608
  C      -2.795984     -3.575747      3.843539
  C      -4.865352     -5.685962     12.578546
  C      -5.068819     -5.914482     11.097874
  O      -4.324200     -6.632035     10.431858
  N      -6.160302     -5.266973     10.555208
  C      -6.547133     -5.310137      9.199685
  C      -6.446943     -6.492335      8.444246
  C      -6.841859     -6.496731      7.110490
  C      -7.315647     -5.327563      6.529234
  F      -7.711448     -5.387790      5.233700
  C      -7.414695     -4.126205      7.245520
  C      -7.769599     -2.800165      6.674050
  O      -8.057150     -1.870735      7.431780
  C      -7.709429     -2.588822      5.166819
  C      -7.340731     -1.179288      4.789269
  C      -8.259862     -0.280060      4.237037
  C      -7.803399      0.986257      3.866889
  N      -6.546724      1.401405      4.039203
  C      -5.653080      0.549070      4.597810
  C      -6.023253     -0.760995      4.967921
  C      -7.038640     -4.154752      8.599472
  H     -10.806252      1.211429      5.839680
  H     -10.141364     -0.218933      6.698408
  H     -11.263453      0.901589      7.522264
  H      -8.190377      0.036130      7.555921
  H      -6.025415     -0.336652      8.151203
  H      -3.879344      0.516171      9.111662
  H      -5.674891      6.848652      8.724674
  H      -7.216463      5.964302      8.662469
  H      -7.921497      5.137030      6.502861
  H      -7.328067      3.839187      4.447975
  H      -3.693589      5.552065      7.333013
  H      -7.732251      3.590704      8.492808
  H      -2.257192     -3.716359      8.773859
  H      -3.955595     -3.142782      8.860233
  H      -3.609713     -4.846500      8.522015
  H      -1.293843     -3.802635      6.803779
  H       0.280576     -3.138630      5.248536
  H       0.899844     -2.925788      2.840734
  H      -2.610907     -2.783520     -0.294980
  H      -4.369176     -3.118340     -0.439994
  H      -6.041531     -1.518570      0.444073
  H      -6.505877      0.671282      1.562417
  H      -1.818774     -0.754537      0.949347
  H      -3.831299     -3.782278      4.101170
  H      -5.043225     -6.634915     13.104426
  H      -3.817966     -5.407593     12.752501
  H      -5.525129     -4.918846     13.003653
  H      -6.638419     -4.589550     11.142040
  H      -6.065208     -7.400823      8.903819
  H      -6.795077     -7.407042      6.512795
  H      -8.696177     -2.866207      4.758988
  H      -6.987200     -3.289289      4.728553
  H      -9.304259     -0.555425      4.089362
  H      -8.491400      1.709835      3.417831
  H      -5.287723     -1.469024      5.349618
  H      -7.099842     -3.219588      9.158837
  N      -4.300027      3.769370      2.301045
  H      -4.910660      3.960738      1.503134
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169158812986
  N      -3.119864      3.953322      5.049876
  Mo     -3.784735      2.677933      3.557405
  N      -4.379921      1.045607      4.730323
  C      -3.442069      0.266091      5.524654
  C      -2.292625      1.131307      6.011849
  N      -1.657311      1.834764      4.886141
  C      -0.919008      3.045319      5.276813
  C      -1.908772      4.044512      5.838739
  C      -0.836607      0.934690      4.050332
  C      -1.005754      1.373923      2.609128
  N      -2.421544      1.603479      2.398904
  H      -1.491409      5.065377      5.792904
  H      -2.123887      3.839172      6.902410
  H      -0.445427      3.446622      4.369921
  H      -0.121930      2.816811      6.006849
  H      -0.606055      0.616353      1.920296
  H      -0.459399      2.308873      2.408240
  H      -1.217733     -0.089138      4.159192
  H       0.215856      0.943355      4.384244
  H      -3.945126     -0.157146      6.408944
  H      -3.063083     -0.592690      4.938443
  H      -2.682350      1.874376      6.717324
  H      -1.553768      0.508909      6.550110
  C     -10.434754      0.833222      6.802906
  C      -9.312351      1.728443      7.281411
  O      -9.424488      2.956583      7.299569
  N      -8.193608      1.051935      7.709921
  C      -7.019646      1.583505      8.258202
  C      -5.928765      0.712790      8.440955
  C      -4.732483      1.180973      8.974270
  C      -4.618466      2.520712      9.329298
  F      -3.415121      2.961608      9.775822
  C      -5.682537      3.415432      9.169952
  C      -5.538490      4.872113      9.504452
  O      -4.944368      5.254329     10.497387
  C      -6.130993      5.878295      8.492313
  C      -5.847416      5.419082      7.088858
  C      -6.876219      4.997622      6.232953
  C      -6.559592      4.256991      5.095379
  N      -5.298147      3.941319      4.810463
  C      -4.288673      4.457699      5.548661
  C      -4.518167      5.220070      6.700509
  C      -6.883085      2.927810      8.632225
  C      -3.263115     -3.817225      8.343078
  C      -3.315674     -3.528773      6.860948
  O      -4.365275     -3.250298      6.277516
  N      -2.102517     -3.619611      6.215358
  C      -1.823862     -3.464357      4.844206
  C      -0.488227     -3.217655      4.479104
  C      -0.133517     -3.088878      3.141972
  C      -1.119136     -3.185598      2.166870
  F      -0.721899     -3.067389      0.870878
  C      -2.460426     -3.426558      2.485083
  C      -3.582764     -3.572957      1.490070
  O      -4.541272     -4.279837      1.757897
  C      -3.577152     -2.723664      0.210710
  C      -3.882318     -1.310519      0.642781
  C      -5.218014     -0.891307      0.784154
  C      -5.483932      0.319445      1.414864
  N      -4.509673      1.083212      1.917380
  C      -3.211693      0.727031      1.726352
  C      -2.859741     -0.461435      1.059892
  C      -2.794529     -3.575788      3.843100
  C      -4.864646     -5.688960     12.576995
  C      -5.069093     -5.915830     11.096219
  O      -4.324434     -6.631968     10.428658
  N      -6.161565     -5.268558     10.555107
  C      -6.549363     -5.310966      9.199872
  C      -6.450303     -6.493127      8.444144
  C      -6.846311     -6.497136      7.110747
  C      -7.319755     -5.327629      6.529966
  F      -7.716817     -5.387581      5.234855
  C      -7.417385     -4.126205      7.246440
  C      -7.771153     -2.799787      6.675172
  O      -8.057725     -1.870181      7.433059
  C      -7.710429     -2.588423      5.168024
  C      -7.341321     -1.179097      4.790151
  C      -8.260076     -0.280021      4.237004
  C      -7.803199      0.985995      3.866288
  N      -6.546495      1.400876      4.039027
  C      -5.653239      0.548723      4.598496
  C      -6.023872     -0.761050      4.969164
  C      -7.040528     -4.155188      8.600164
  H     -10.805608      1.210905      5.841365
  H     -10.140447     -0.218530      6.701051
  H     -11.261915      0.902978      7.524405
  H      -8.189204      0.036812      7.557622
  H      -6.023688     -0.335554      8.151804
  H      -3.877514      0.517682      9.111695
  H      -5.674050      6.850014      8.723759
  H      -7.215573      5.965395      8.662701
  H      -7.921889      5.136868      6.504334
  H      -7.329817      3.838111      4.449524
  H      -3.693331      5.553485      7.330919
  H      -7.730923      3.591711      8.493321
  H      -2.258666     -3.715144      8.773968
  H      -3.957704     -3.143228      8.859161
  H      -3.609774     -4.846902      8.522341
  H      -1.294473     -3.801523      6.804658
  H       0.280655     -3.137128      5.250647
  H       0.901806     -2.923476      2.843536
  H      -2.606992     -2.782611     -0.295295
  H      -4.364901     -3.118905     -0.441275
  H      -6.039170     -1.521629      0.444178
  H      -6.505691      0.667665      1.563027
  H      -1.817119     -0.752818      0.947944
  H      -3.829914     -3.783018      4.099896
  H      -5.043793     -6.638029     13.102312
  H      -3.816813     -5.412196     12.750565
  H      -5.523114     -4.921174     13.003057
  H      -6.639519     -4.591805     11.142858
  H      -6.068741     -7.401928      8.903267
  H      -6.800708     -7.407476      6.512980
  H      -8.696919     -2.865834      4.759557
  H      -6.987839     -3.288881      4.730249
  H      -9.304496     -0.555163      4.089067
  H      -8.490809      1.709428      3.416463
  H      -5.288656     -1.469091      5.351348
  H      -7.100827     -3.220059      9.159735
  N      -4.305386      3.767555      2.300531
  H      -4.917032      3.958588      1.503388
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169160524740
  N      -3.121573      3.952525      5.048302
  Mo     -3.787698      2.676560      3.556725
  N      -4.379955      1.044652      4.731455
  C      -3.441716      0.265614      5.525815
  C      -2.292089      1.130966      6.012410
  N      -1.657420      1.834276      4.886461
  C      -0.920009      3.045603      5.275907
  C      -1.910255      4.044966      5.836619
  C      -0.836957      0.934992      4.049937
  C      -1.006259      1.375708      2.609141
  N      -2.422241      1.604314      2.398828
  H      -1.493131      5.065869      5.789629
  H      -2.125214      3.840836      6.900538
  H      -0.446541      3.446226      4.368679
  H      -0.122790      2.818684      6.006314
  H      -0.605874      0.619223      1.919547
  H      -0.460564      2.311247      2.409374
  H      -1.218049     -0.088942      4.157827
  H       0.215736      0.943178      4.383221
  H      -3.944523     -0.157300      6.410419
  H      -3.062966     -0.593381      4.939799
  H      -2.681555      1.874130      6.717953
  H      -1.553190      0.508562      6.550615
  C     -10.432247      0.832741      6.806019
  C      -9.309900      1.729065      7.282466
  O      -9.422231      2.957234      7.298697
  N      -8.190774      1.053498      7.711419
  C      -7.017023      1.586060      8.259167
  C      -5.925659      0.716103      8.442171
  C      -4.729467      1.185212      8.974918
  C      -4.616024      2.525197      9.329106
  F      -3.412768      2.967000      9.775063
  C      -5.680578      3.419256      9.169529
  C      -5.537133      4.876318      9.503149
  O      -4.943843      5.259356     10.496207
  C      -6.129999      5.881712      8.490468
  C      -5.847321      5.421370      7.087205
  C      -6.876846      4.998966      6.232599
  C      -6.561208      4.256816      5.095757
  N      -5.300015      3.940318      4.810583
  C      -4.289985      4.457735      5.547127
  C      -4.518432      5.222078      6.697896
  C      -6.881054      2.930684      8.632497
  C      -3.268206     -3.819716      8.340051
  C      -3.319219     -3.531235      6.857792
  O      -4.368524     -3.254931      6.272800
  N      -2.104942     -3.619500      6.214012
  C      -1.824114     -3.462744      4.843525
  C      -0.488369     -3.212791      4.480858
  C      -0.131609     -3.082358      3.144468
  C      -1.115224     -3.180818      2.167581
  F      -0.715997     -3.060986      0.872346
  C      -2.456475     -3.425196      2.483342
  C      -3.576420     -3.574045      1.486061
  O      -4.532961     -4.284580      1.751234
  C      -3.571076     -2.723304      0.207794
  C      -3.878570     -1.310995      0.640888
  C      -5.214915     -0.894424      0.783429
  C      -5.482720      0.315322      1.415298
  N      -4.509464      1.080162      1.918022
  C      -3.210939      0.726756      1.725843
  C      -2.857231     -0.460369      1.058027
  C      -2.792730     -3.575846      3.840683
  C      -4.863165     -5.695591     12.575909
  C      -5.070280     -5.920691     11.095350
  O      -4.327003     -6.636224     10.425666
  N      -6.163399     -5.272412     10.556622
  C      -6.553034     -5.313467      9.201827
  C      -6.457229     -6.495705      8.445755
  C      -6.854814     -6.498668      7.112767
  C      -7.326393     -5.328083      6.532548
  F      -7.725019     -5.386867      5.237868
  C      -7.420727     -4.126586      7.249363
  C      -7.771745     -2.799314      6.678428
  O      -8.055453     -1.869083      7.436547
  C      -7.711214     -2.588521      5.171154
  C      -7.341716     -1.179487      4.792428
  C      -8.260013     -0.280696      4.237955
  C      -7.802608      0.984831      3.865964
  N      -6.545882      1.399503      4.039044
  C      -5.653140      0.547718      4.599796
  C      -6.024284     -0.761616      4.971544
  C      -7.042400     -4.156563      8.602735
  H     -10.804682      1.209002      5.844567
  H     -10.137306     -0.218912      6.704933
  H     -11.258613      0.902882      7.528463
  H      -8.186311      0.038200      7.560587
  H      -6.020118     -0.332491      8.153693
  H      -3.874177      0.522410      9.112556
  H      -5.672976      6.853626      8.720879
  H      -7.214503      5.968914      8.661398
  H      -7.922235      5.138353      6.504915
  H      -7.331858      3.837159      4.451020
  H      -3.693009      5.556446      7.326962
  H      -7.729287      3.594057      8.493615
  H      -2.264575     -3.715137      8.772583
  H      -3.965283     -3.147477      8.855128
  H      -3.612483     -4.850417      8.518796
  H      -1.297512     -3.799164      6.804714
  H       0.279029     -3.130837      5.253695
  H       0.903882     -2.914344      2.848002
  H      -2.600406     -2.780345     -0.297506
  H      -4.357694     -3.119057     -0.445279
  H      -6.035087     -1.526171      0.443713
  H      -6.504994      0.661658      1.564393
  H      -1.814231     -0.749730      0.944641
  H      -3.828057     -3.785730      4.095676
  H      -5.046618     -6.643823     13.101164
  H      -3.813811     -5.423963     12.748426
  H      -5.517406     -4.924825     13.002960
  H      -6.639685     -4.595560     11.145627
  H      -6.077019     -7.405431      8.904334
  H      -6.811831     -7.409084      6.514906
  H      -8.697619     -2.866029      4.762500
  H      -6.988498     -3.289229      4.733839
  H      -9.304436     -0.555663      4.089655
  H      -8.489792      1.707877      3.414900
  H      -5.289405     -1.469572      5.354425
  H      -7.100214     -3.221407      9.162505
  N      -4.312494      3.763896      2.299796
  H      -4.925011      3.952983      1.502910
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169162416169
  N      -3.123311      3.952870      5.046785
  Mo     -3.790802      2.675913      3.556464
  N      -4.379888      1.044355      4.733214
  C      -3.440715      0.265906      5.527217
  C      -2.290992      1.131652      6.013176
  N      -1.657041      1.834945      4.887019
  C      -0.920817      3.047188      5.275138
  C      -1.911770      4.046499      5.834734
  C      -0.836723      0.936658      4.049595
  C      -1.006928      1.378605      2.609090
  N      -2.423200      1.605818      2.399077
  H      -1.494987      5.067561      5.786948
  H      -2.126679      3.843264      6.898859
  H      -0.447673      3.447325      4.367503
  H      -0.123232      2.822155      6.005816
  H      -0.605745      0.623318      1.918625
  H      -0.462318      2.314999      2.410220
  H      -1.217267     -0.087609      4.156772
  H       0.216297      0.944821      4.382049
  H      -3.942787     -0.157151      6.412229
  H      -3.062047     -0.593052      4.941039
  H      -2.680420      1.874867      6.718759
  H      -1.551917      0.509402      6.551512
  C     -10.430270      0.832735      6.807767
  C      -9.308067      1.729991      7.282780
  O      -9.420826      2.958139      7.297397
  N      -8.188487      1.055355      7.711855
  C      -7.015171      1.588840      8.259535
  C      -5.923405      0.719564      8.443048
  C      -4.727525      1.189456      8.975786
  C      -4.614756      2.529567      9.329448
  F      -3.411811      2.972082      9.775533
  C      -5.679757      3.423061      9.169358
  C      -5.537019      4.880285      9.502517
  O      -4.944478      5.263763     10.495829
  C      -6.129280      5.885299      8.489191
  C      -5.847540      5.423954      7.086111
  C      -6.877720      5.000537      6.232744
  C      -6.563014      4.256921      5.096622
  N      -5.302011      3.939808      4.811167
  C      -4.291384      4.458493      5.545961
  C      -4.518978      5.224546      6.695803
  C      -6.879866      2.933672      8.632348
  C      -3.271884     -3.823257      8.337259
  C      -3.321519     -3.534695      6.855004
  O      -4.370320     -3.258549      6.268941
  N      -2.106517     -3.622606      6.212524
  C      -1.823968     -3.464509      4.842614
  C      -0.487998     -3.213126      4.481909
  C      -0.129758     -3.081183      3.146113
  C      -1.111958     -3.179610      2.167884
  F      -0.711162     -3.058492      0.873222
  C      -2.453342     -3.425602      2.481678
  C      -3.571462     -3.575206      1.482573
  O      -4.527142     -4.287758      1.745607
  C      -3.565971     -2.722690      0.205631
  C      -3.875389     -1.311264      0.640131
  C      -5.212315     -0.897048      0.783641
  C      -5.481909      0.311750      1.416540
  N      -4.509614      1.077678      1.919391
  C      -3.210546      0.726886      1.726178
  C      -2.855189     -0.459246      1.057408
  C      -2.791184     -3.577733      3.838428
  C      -4.861084     -5.700463     12.574351
  C      -5.070410     -5.923530     11.093763
  O      -4.328169     -6.638261     10.422076
  N      -6.164694     -5.275036     10.557484
  C      -6.556385     -5.315489      9.203271
  C      -6.463640     -6.498011      8.447283
  C      -6.862797     -6.500588      7.114783
  C      -7.332635     -5.329190      6.534748
  F      -7.732576     -5.387356      5.240496
  C      -7.423772     -4.127336      7.251469
  C      -7.771946     -2.799248      6.680520
  O      -8.053029     -1.868240      7.438527
  C      -7.711309     -2.589048      5.173161
  C      -7.341637     -1.180050      4.794299
  C      -8.259514     -0.281540      4.238537
  C      -7.801896      0.983833      3.866235
  N      -6.545333      1.398632      4.040116
  C      -5.652949      0.547163      4.601911
  C      -6.024365     -0.761987      4.974268
  C      -7.044187     -4.157822      8.604496
  H     -10.803901      1.208147      5.846532
  H     -10.134624     -0.218718      6.707079
  H     -11.256001      0.902930      7.530928
  H      -8.183989      0.039927      7.562256
  H      -6.017326     -0.329184      8.155110
  H      -3.871934      0.527124      9.113694
  H      -5.671698      6.857095      8.718884
  H      -7.213687      5.973294      8.660526
  H      -7.922883      5.140079      6.505876
  H      -7.334109      3.836268      4.453040
  H      -3.692988      5.560067      7.323519
  H      -7.728419      3.596578      8.493217
  H      -2.269150     -3.715588      8.770945
  H      -3.971607     -3.153238      8.851388
  H      -3.613203     -4.854971      8.515517
  H      -1.299579     -3.801651      6.804228
  H       0.278407     -3.131135      5.255752
  H       0.905906     -2.911783      2.851144
  H      -2.594779     -2.778107     -0.298858
  H      -4.351499     -3.118508     -0.448675
  H      -6.031571     -1.530048      0.444019
  H      -6.504673      0.656364      1.566344
  H      -1.811794     -0.746739      0.942865
  H      -3.826541     -3.789085      4.092005
  H      -5.047557     -6.648471     13.099074
  H      -3.810664     -5.432729     12.746100
  H      -5.512183     -4.927758     13.002832
  H      -6.639574     -4.598084     11.147547
  H      -6.084644     -7.408346      8.905633
  H      -6.822125     -7.411301      6.517133
  H      -8.697492     -2.866643      4.764245
  H      -6.988511     -3.289922      4.736331
  H      -9.303773     -0.556651      4.089267
  H      -8.488829      1.706553      3.414251
  H      -5.289684     -1.469815      5.357866
  H      -7.099404     -3.222349      9.164055
  N      -4.319757      3.760976      2.299411
  H      -4.933252      3.948047      1.502780
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169163518276
  N      -3.124302      3.952190      5.046000
  Mo     -3.792727      2.674687      3.556649
  N      -4.379504      1.043220      4.734699
  C      -3.439890      0.264779      5.528043
  C      -2.290155      1.130494      6.013887
  N      -1.656689      1.834130      4.887933
  C      -0.921428      3.046949      5.275505
  C      -1.912923      4.046162      5.834247
  C      -0.836390      0.936841      4.049621
  C      -1.007020      1.380157      2.609561
  N      -2.423461      1.606361      2.399715
  H      -1.496345      5.067274      5.786510
  H      -2.128338      3.843224      6.898320
  H      -0.448301      3.446919      4.367805
  H      -0.123732      2.823161      6.006471
  H      -0.605094      0.626047      1.918268
  H      -0.463281      2.317237      2.411815
  H      -1.216588     -0.087620      4.155834
  H       0.216726      0.944777      4.381750
  H      -3.941511     -0.158688      6.413118
  H      -3.061353     -0.593887      4.941349
  H      -2.679580      1.873414      6.719798
  H      -1.551065      0.508168      6.552061
  C     -10.429246      0.832954      6.809662
  C      -9.307160      1.730988      7.283632
  O      -9.420500      2.959103      7.297233
  N      -8.187019      1.057157      7.712494
  C      -7.014085      1.591543      8.260056
  C      -5.921905      0.722889      8.444184
  C      -4.726346      1.193611      8.976946
  C      -4.614273      2.533912      9.330049
  F      -3.411658      2.977202      9.776225
  C      -5.679734      3.426849      9.169254
  C      -5.537695      4.884231      9.501617
  O      -4.946390      5.268432     10.495413
  C      -6.129327      5.888599      8.487296
  C      -5.848025      5.425882      7.084661
  C      -6.878383      5.001578      6.231990
  C      -6.564045      4.256517      5.096746
  N      -5.303124      3.938677      4.811660
  C      -4.292237      4.458421      5.545239
  C      -4.519614      5.225911      6.694155
  C      -6.879418      2.936599      8.632144
  C      -3.275616     -3.828935      8.332408
  C      -3.323895     -3.539108      6.850308
  O      -4.372415     -3.264388      6.263047
  N      -2.107956     -3.624409      6.209321
  C      -1.823817     -3.464385      4.839921
  C      -0.487923     -3.209669      4.481255
  C      -0.128237     -3.075638      3.146017
  C      -1.108848     -3.175407      2.166444
  F      -0.706616     -3.052299      0.872321
  C      -2.450122     -3.424806      2.478217
  C      -3.566370     -3.575977      1.477291
  O      -4.520281     -4.291785      1.737721
  C      -3.561384     -2.721403      0.201663
  C      -3.872412     -1.311019      0.638202
  C      -5.209792     -0.898826      0.782969
  C      -5.480798      0.308761      1.417520
  N      -4.509254      1.075312      1.920881
  C      -3.209816      0.726712      1.726460
  C      -2.853203     -0.458133      1.056074
  C      -2.789446     -3.578929      3.834321
  C      -4.860364     -5.703769     12.575538
  C      -5.071755     -5.926736     11.095270
  O      -4.331549     -6.642902     10.422894
  N      -6.165447     -5.276444     10.560033
  C      -6.558417     -5.316510      9.206103
  C      -6.468867     -6.499456      8.450490
  C      -6.868885     -6.501662      7.118197
  C      -7.336641     -5.329450      6.538007
  F      -7.737584     -5.387124      5.244036
  C      -7.424930     -4.127266      7.254460
  C      -7.771444     -2.798824      6.683421
  O      -8.050156     -1.867035      7.441312
  C      -7.711866     -2.589413      5.175776
  C      -7.341654     -1.180657      4.796379
  C      -8.259063     -0.282088      4.239825
  C      -7.801011      0.982933      3.866843
  N      -6.544411      1.397486      4.040966
  C      -5.652475      0.546027      4.603509
  C      -6.024283     -0.762817      4.976464
  C      -7.044267     -4.158015      8.607210
  H     -10.803507      1.207801      5.848487
  H     -10.133122     -0.218383      6.709417
  H     -11.254582      0.903248      7.533207
  H      -8.182350      0.041638      7.563710
  H      -6.015331     -0.326048      8.156863
  H      -3.870426      0.531748      9.115127
  H      -5.671301      6.860379      8.716189
  H      -7.213689      5.977373      8.658748
  H      -7.923476      5.141648      6.505153
  H      -7.335309      3.835156      4.453827
  H      -3.693419      5.562436      7.321037
  H      -7.728244      3.599072      8.492502
  H      -2.273691     -3.718432      8.767498
  H      -3.978188     -3.161489      8.846049
  H      -3.614096     -4.861889      8.509242
  H      -1.301388     -3.802269      6.801977
  H       0.277266     -3.126717      5.256183
  H       0.907415     -2.903429      2.852548
  H      -2.589842     -2.775154     -0.302353
  H      -4.346068     -3.117177     -0.453683
  H      -6.028348     -1.532641      0.443154
  H      -6.503969      0.651725      1.568341
  H      -1.809473     -0.743981      0.940497
  H      -3.824626     -3.792952      4.086422
  H      -5.051798     -6.650415     13.100909
  H      -3.808412     -5.441677     12.746649
  H      -5.507093     -4.927428     13.003966
  H      -6.638050     -4.598077     11.150294
  H      -6.091651     -7.410518      8.909042
  H      -6.830426     -7.412726      6.520906
  H      -8.698491     -2.866557      4.767648
  H      -6.989826     -3.291001      4.738868
  H      -9.303341     -0.557026      4.090309
  H      -8.487653      1.705550      3.414234
  H      -5.289766     -1.470695      5.360409
  H      -7.097247     -3.222288      9.166481
  N      -4.324454      3.758080      2.299469
  H      -4.938515      3.943290      1.502936
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169165543004
  N      -3.125574      3.952373      5.044744
  Mo     -3.795006      2.673883      3.556678
  N      -4.379266      1.042449      4.736204
  C      -3.439036      0.264165      5.528951
  C      -2.289331      1.130165      6.014527
  N      -1.656530      1.834142      4.888654
  C      -0.922301      3.047580      5.275597
  C      -1.914419      4.046596      5.833489
  C      -0.836223      0.937885      4.049481
  C      -1.007430      1.382452      2.609799
  N      -2.424086      1.607287      2.400147
  H      -1.498102      5.067843      5.786038
  H      -2.130504      3.843682      6.897447
  H      -0.449274      3.447447      4.367781
  H      -0.124429      2.825104      6.006836
  H      -0.604601      0.629577      1.917666
  H      -0.464790      2.320391      2.413106
  H      -1.216036     -0.086819      4.154838
  H       0.216983      0.945735      4.381393
  H      -3.940051     -0.159775      6.414168
  H      -3.060459     -0.594221      4.941783
  H      -2.678826      1.872872      6.720677
  H      -1.550041      0.507950      6.552673
  C     -10.427742      0.832666      6.811454
  C      -9.306065      1.731619      7.284708
  O      -9.420497      2.959623      7.297843
  N      -8.185157      1.058787      7.713303
  C      -7.012741      1.594320      8.260836
  C      -5.919995      0.726485      8.445735
  C      -4.724883      1.198364      8.978498
  C      -4.613806      2.538957      9.330856
  F      -3.411672      2.983342      9.777167
  C      -5.679856      3.431100      9.169166
  C      -5.538778      4.888652      9.500684
  O      -4.948522      5.273648     10.494842
  C      -6.129629      5.892387      8.485195
  C      -5.848822      5.428231      7.083023
  C      -6.879364      5.003037      6.231086
  C      -6.565371      4.256495      5.096772
  N      -5.304546      3.938056      4.811986
  C      -4.293321      4.458992      5.544258
  C      -4.520521      5.227760      6.692334
  C      -6.879031      2.939666      8.632009
  C      -3.278416     -3.834679      8.328052
  C      -3.325225     -3.543553      6.846137
  O      -4.373190     -3.269000      6.257807
  N      -2.108521     -3.627692      6.206482
  C      -1.823005     -3.466119      4.837518
  C      -0.487138     -3.208943      4.480662
  C      -0.126162     -3.073283      3.145918
  C      -1.105537     -3.173659      2.165230
  F      -0.702084     -3.048863      0.871616
  C      -2.446810     -3.425398      2.475212
  C      -3.561678     -3.577128      1.472831
  O      -4.514448     -4.295235      1.730924
  C      -3.556829     -2.720491      0.198456
  C      -3.869507     -1.311137      0.637069
  C      -5.207421     -0.900965      0.782749
  C      -5.479944      0.305547      1.418655
  N      -4.509290      1.073019      1.922363
  C      -3.209412      0.726594      1.726984
  C      -2.851394     -0.457252      1.055529
  C      -2.787349     -3.581452      3.830724
  C      -4.860262     -5.708161     12.576222
  C      -5.073045     -5.930375     11.096015
  O      -4.334703     -6.647788     10.422979
  N      -6.166230     -5.278384     10.561892
  C      -6.560241     -5.317746      9.208200
  C      -6.473493     -6.500823      8.452594
  C      -6.874245     -6.502372      7.120528
  C      -7.340225     -5.329295      6.540668
  F      -7.741865     -5.386204      5.246866
  C      -7.425906     -4.126983      7.257172
  C      -7.770964     -2.797999      6.686463
  O      -8.047191     -1.865599      7.444534
  C      -7.713230     -2.588887      5.178646
  C      -7.342167     -1.180536      4.798666
  C      -8.258918     -0.281903      4.241076
  C      -7.800230      0.982614      3.867250
  N      -6.543539      1.396713      4.041648
  C      -5.652177      0.545241      4.605227
  C      -6.024617     -0.763147      4.978981
  C      -7.044406     -4.158387      8.609655
  H     -10.802734      1.207534      5.850569
  H     -10.130829     -0.218465      6.711013
  H     -11.252669      0.902255      7.535562
  H      -8.179813      0.043227      7.564978
  H      -6.012718     -0.322703      8.159101
  H      -3.868529      0.537160      9.117160
  H      -5.670923      6.864044      8.713304
  H      -7.213900      5.982221      8.656790
  H      -7.924415      5.143648      6.504182
  H      -7.336861      3.834384      4.454610
  H      -3.694161      5.565440      7.318389
  H      -7.728217      3.601526      8.491645
  H      -2.277300     -3.721607      8.764475
  H      -3.983595     -3.169593      8.841137
  H      -3.614397     -4.868706      8.503527
  H      -1.302468     -3.805092      6.799842
  H       0.276997     -3.125519      5.256563
  H       0.909516     -2.899158      2.853721
  H      -2.584876     -2.772626     -0.304947
  H      -4.340612     -3.116123     -0.458040
  H      -6.025204     -1.535651      0.442675
  H      -6.503583      0.646717      1.570402
  H      -1.807262     -0.741460      0.939346
  H      -3.822457     -3.797352      4.081500
  H      -5.056314     -6.653897     13.101568
  H      -3.807032     -5.451313     12.747303
  H      -5.503254     -4.928800     13.004733
  H      -6.637061     -4.599076     11.152521
  H      -6.097767     -7.412535      8.910997
  H      -6.837639     -7.413486      6.523210
  H      -8.700692     -2.865148      4.771978
  H      -6.992581     -3.291444      4.741031
  H      -9.303250     -0.556560      4.091420
  H      -8.486376      1.705181      3.413767
  H      -5.290392     -1.471123      5.363364
  H      -7.095378     -3.222609      9.168986
  N      -4.329453      3.755623      2.299273
  H      -4.944027      3.939023      1.502685
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169166399488
  N      -3.126839      3.951594      5.044183
  Mo     -3.797374      2.672255      3.557221
  N      -4.378987      1.040731      4.738246
  C      -3.438462      0.262405      5.530527
  C      -2.288754      1.128525      6.016057
  N      -1.656549      1.832953      4.890403
  C      -0.923336      3.046949      5.276945
  C      -1.916100      4.045867      5.833758
  C      -0.836242      0.937831      4.050320
  C      -1.007635      1.384003      2.611088
  N      -2.424472      1.607499      2.401357
  H      -1.499961      5.067205      5.786770
  H      -2.133202      3.842873      6.897498
  H      -0.450167      3.446686      4.369142
  H      -0.125518      2.825640      6.008646
  H      -0.603819      0.632449      1.918077
  H      -0.465993      2.322787      2.415726
  H      -1.215933     -0.087043      4.154492
  H       0.216992      0.945347      4.382224
  H      -3.939184     -0.161937      6.415737
  H      -3.059829     -0.595741      4.942968
  H      -2.678276      1.870949      6.722531
  H      -1.549365      0.506283      6.554095
  C     -10.427104      0.833421      6.813107
  C      -9.305674      1.733130      7.285672
  O      -9.420933      2.961038      7.298558
  N      -8.184192      1.061101      7.714146
  C      -7.012129      1.597612      8.261561
  C      -5.918971      0.730433      8.447369
  C      -4.724306      1.203272      8.980278
  C      -4.614093      2.544154      9.331885
  F      -3.412449      2.989452      9.778490
  C      -5.680532      3.435624      9.169146
  C      -5.540311      4.893389      9.499760
  O      -4.951278      5.279272     10.494331
  C      -6.130370      5.896355      8.482905
  C      -5.849868      5.430411      7.081326
  C      -6.880505      5.004124      6.230108
  C      -6.566651      4.255754      5.096979
  N      -5.305904      3.936603      4.812772
  C      -4.294404      4.458857      5.543761
  C      -4.521603      5.229217      6.690781
  C      -6.879236      2.943245      8.631799
  C      -3.280349     -3.841959      8.321276
  C      -3.326028     -3.549624      6.839532
  O      -4.373765     -3.276580      6.250094
  N      -2.108339     -3.630874      6.201375
  C      -1.821431     -3.467434      4.832867
  C      -0.485708     -3.206821      4.478095
  C      -0.123194     -3.069031      3.143923
  C      -1.101115     -3.170625      2.161909
  F      -0.696393     -3.043544      0.868892
  C      -2.442219     -3.425781      2.469845
  C      -3.555486     -3.578521      1.465820
  O      -4.506682     -4.299626      1.721100
  C      -3.551035     -2.719047      0.193210
  C      -3.865732     -1.311096      0.634760
  C      -5.204274     -0.903316      0.781506
  C      -5.478522      0.301712      1.419466
  N      -4.508964      1.069956      1.924113
  C      -3.208603      0.726010      1.727701
  C      -2.848934     -0.456303      1.054434
  C      -2.784218     -3.584094      3.824688
  C      -4.859613     -5.710947     12.577944
  C      -5.074108     -5.933168     11.097931
  O      -4.338247     -6.652752     10.424537
  N      -6.166437     -5.278969     10.564754
  C      -6.561871     -5.317923      9.211493
  C      -6.478070     -6.501262      8.456018
  C      -6.880018     -6.502337      7.124344
  C      -7.344463     -5.328511      6.544879
  F      -7.747357     -5.384987      5.251436
  C      -7.427371     -4.125950      7.261267
  C      -7.771305     -2.796578      6.690802
  O      -8.044967     -1.863493      7.449071
  C      -7.715864     -2.587832      5.182867
  C      -7.343303     -1.180281      4.801746
  C      -8.259005     -0.281556      4.242570
  C      -7.799170      0.982127      3.867450
  N      -6.542280      1.395323      4.042309
  C      -5.651853      0.543768      4.607412
  C      -6.025447     -0.763865      4.982364
  C      -7.044680     -4.157810      8.613357
  H     -10.802279      1.207939      5.852112
  H     -10.129930     -0.217652      6.713055
  H     -11.251848      0.902897      7.537356
  H      -8.178245      0.045409      7.566352
  H      -6.011132     -0.318958      8.161330
  H      -3.867677      0.542587      9.119743
  H      -5.670882      6.867887      8.710077
  H      -7.214547      5.987297      8.654532
  H      -7.925558      5.145284      6.502935
  H      -7.338336      3.832740      4.455616
  H      -3.695227      5.568215      7.316105
  H      -7.728677      3.604627      8.490641
  H      -2.280115     -3.726316      8.758932
  H      -3.988051     -3.179258      8.833962
  H      -3.613792     -4.876944      8.495511
  H      -1.302636     -3.807360      6.795579
  H       0.277113     -3.122383      5.255177
  H       0.912474     -2.892320      2.853243
  H      -2.578646     -2.768978     -0.309604
  H      -4.333830     -3.114345     -0.464664
  H      -6.021139     -1.538790      0.440714
  H      -6.502693      0.640781      1.572260
  H      -1.804355     -0.738590      0.937549
  H      -3.819176     -3.802526      4.073891
  H      -5.061433     -6.655165     13.103933
  H      -3.804831     -5.460543     12.748721
  H      -5.497929     -4.927464     13.005951
  H      -6.635111     -4.598308     11.155529
  H      -6.103595     -7.413540      8.914213
  H      -6.845537     -7.413549      6.527086
  H      -8.704486     -2.862761      4.778113
  H      -6.997105     -3.291751      4.744374
  H      -9.303494     -0.555585      4.092918
  H      -8.484384      1.704730      3.412619
  H      -5.291819     -1.472131      5.367453
  H      -7.093680     -3.221959      9.172738
  N      -4.334537      3.752450      2.299683
  H      -4.949826      3.934535      1.503338
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169166652780
  N      -3.128619      3.951070      5.043249
  Mo     -3.800430      2.670690      3.557449
  N      -4.378777      1.039043      4.740136
  C      -3.437864      0.260854      5.532036
  C      -2.288142      1.127247      6.017325
  N      -1.656795      1.832217      4.891752
  C      -0.924704      3.046912      5.277752
  C      -1.918179      4.045691      5.833429
  C      -0.836457      0.938390      4.050704
  C      -1.008112      1.386364      2.612001
  N      -2.425215      1.608181      2.402207
  H      -1.502295      5.067155      5.786595
  H      -2.136115      3.842778      6.897015
  H      -0.451479      3.446444      4.369887
  H      -0.126914      2.826888      6.009922
  H      -0.603189      0.636301      1.918035
  H      -0.467643      2.326107      2.418051
  H      -1.216017     -0.086677      4.153550
  H       0.216878      0.945618      4.382457
  H      -3.938259     -0.163749      6.417303
  H      -3.059180     -0.597124      4.944259
  H      -2.677638      1.869362      6.724167
  H      -1.548475      0.505038      6.555109
  C     -10.425956      0.833773      6.815710
  C      -9.305045      1.734403      7.287725
  O      -9.421256      2.962235      7.300388
  N      -8.182952      1.063327      7.716159
  C      -7.011130      1.600912      8.263148
  C      -5.917445      0.734509      8.449490
  C      -4.723028      1.208453      8.981964
  C      -4.613630      2.549673      9.332641
  F      -3.412274      2.996060      9.778913
  C      -5.680554      3.440340      9.169276
  C      -5.541187      4.898465      9.498767
  O      -4.953035      5.285452     10.493419
  C      -6.131015      5.900434      8.480623
  C      -5.851044      5.432629      7.079581
  C      -6.881986      5.005010      6.229405
  C      -6.568421      4.254803      5.097421
  N      -5.307787      3.935128      4.813522
  C      -4.295897      4.458852      5.543001
  C      -4.522866      5.230987      6.688875
  C      -6.879044      2.946897      8.632387
  C      -3.283220     -3.849472      8.314204
  C      -3.327304     -3.556038      6.832594
  O      -4.374573     -3.284199      6.241796
  N      -2.108463     -3.634745      6.196265
  C      -1.819695     -3.469402      4.828342
  C      -0.483960     -3.205576      4.476087
  C      -0.119413     -3.065683      3.142660
  C      -1.095580     -3.168213      2.158947
  F      -0.689133     -3.038838      0.866725
  C      -2.436623     -3.426486      2.464373
  C      -3.548043     -3.580054      1.458394
  O      -4.497674     -4.304262      1.710539
  C      -3.543800     -2.717582      0.187741
  C      -3.861151     -1.311124      0.632143
  C      -5.200506     -0.906295      0.779922
  C      -5.476950      0.297184      1.419909
  N      -4.508793      1.066584      1.925451
  C      -3.207790      0.725623      1.728039
  C      -2.845967     -0.454975      1.052963
  C      -2.780585     -3.587103      3.818461
  C      -4.859472     -5.714575     12.579741
  C      -5.075657     -5.936579     11.099923
  O      -4.342285     -6.658200     10.426056
  N      -6.167079     -5.280015     10.567723
  C      -6.563955     -5.318262      9.214907
  C      -6.482933     -6.501709      8.459284
  C      -6.886128     -6.501987      7.128003
  C      -7.349158     -5.327334      6.549171
  F      -7.753325     -5.383135      5.256061
  C      -7.429393     -4.124676      7.265688
  C      -7.772031     -2.794765      6.695686
  O      -8.042743     -1.861117      7.454387
  C      -7.719162     -2.586184      5.187735
  C      -7.344842     -1.179570      4.805163
  C      -8.259274     -0.280907      4.243802
  C      -7.797989      0.981704      3.866841
  N      -6.540873      1.393839      4.042334
  C      -5.651599      0.542369      4.609532
  C      -6.026668     -0.764299      4.986154
  C      -7.045462     -4.157290      8.617396
  H     -10.801435      1.207865      5.854625
  H     -10.128269     -0.217221      6.715918
  H     -11.250605      0.902853      7.540125
  H      -8.176224      0.047514      7.568917
  H      -6.009081     -0.315136      8.164112
  H      -3.866029      0.548394      9.122008
  H      -5.670879      6.871959      8.706611
  H      -7.215071      5.992191      8.652526
  H      -7.926984      5.146400      6.502313
  H      -7.340397      3.830689      4.457114
  H      -3.696378      5.571500      7.313250
  H      -7.728843      3.607706      8.490793
  H      -2.283774     -3.732173      8.753425
  H      -3.992973     -3.188460      8.826312
  H      -3.615064     -4.885215      8.487266
  H      -1.303438     -3.810323      6.791521
  H       0.277296     -3.120214      5.254611
  H       0.916386     -2.886660      2.853897
  H      -2.570853     -2.764878     -0.314269
  H      -4.325343     -3.112689     -0.471747
  H      -6.016200     -1.542930      0.438484
  H      -6.501803      0.633765      1.573749
  H      -1.800835     -0.734893      0.935221
  H      -3.815525     -3.807836      4.065694
  H      -5.067326     -6.657127     13.106385
  H      -3.803132     -5.470854     12.750179
  H      -5.492910     -4.926810     13.007157
  H      -6.633797     -4.598305     11.158834
  H      -6.109536     -7.414621      8.917014
  H      -6.853791     -7.413125      6.530578
  H      -8.709072     -2.859620      4.785056
  H      -7.002486     -3.291539      4.748091
  H      -9.303929     -0.554208      4.094021
  H      -8.481992      1.704220      3.410075
  H      -5.293856     -1.472810      5.372318
  H      -7.092577     -3.221494      9.177043
  N      -4.340802      3.749248      2.299877
  H      -4.956935      3.930224      1.503925
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169168912772
  N      -3.131405      3.948860      5.042770
  Mo     -3.805062      2.666785      3.558751
  N      -4.378155      1.035094      4.744131
  C      -3.436934      0.257387      5.536097
  C      -2.287163      1.124278      6.020822
  N      -1.657163      1.829832      4.895181
  C      -0.926770      3.045674      5.280165
  C      -1.921408      4.044379      5.833787
  C      -0.836783      0.937851      4.052778
  C      -1.008510      1.388633      2.614816
  N      -2.425998      1.607987      2.404666
  H      -1.505913      5.066013      5.786742
  H      -2.140573      3.842018      6.897222
  H      -0.453357      3.444642      4.372157
  H      -0.129135      2.827716      6.013189
  H      -0.601866      0.640734      1.919534
  H      -0.469656      2.329740      2.423061
  H      -1.216331     -0.087454      4.153476
  H       0.216693      0.944453      4.384315
  H      -3.937167     -0.166921      6.421635
  H      -3.058248     -0.600793      4.948588
  H      -2.676583      1.866104      6.728070
  H      -1.547055      0.502228      6.558297
  C     -10.424403      0.835106      6.819531
  C      -9.304270      1.737244      7.290531
  O      -9.421619      2.964991      7.302143
  N      -8.181582      1.067674      7.719693
  C      -7.010175      1.606944      8.266075
  C      -5.915722      0.741764      8.453511
  C      -4.721734      1.217398      8.985439
  C      -4.613584      2.559167      9.334473
  F      -3.412698      3.007219      9.780373
  C      -5.681203      3.448603      9.169886
  C      -5.543144      4.907438      9.497212
  O      -4.956532      5.296495     10.491910
  C      -6.132479      5.907401      8.476607
  C      -5.853080      5.436072      7.076643
  C      -6.884410      5.006011      6.228203
  C      -6.571182      4.252344      5.098405
  N      -5.310694      3.931542      4.815350
  C      -4.298338      4.457820      5.542345
  C      -4.525030      5.233514      6.685907
  C      -6.879343      2.953521      8.633678
  C      -3.288600     -3.863230      8.299359
  C      -3.330057     -3.567943      6.817978
  O      -4.376867     -3.299896      6.224642
  N      -2.108957     -3.639932      6.185134
  C      -1.816824     -3.470871      4.818360
  C      -0.481248     -3.200176      4.470784
  C      -0.112995     -3.056218      3.138795
  C      -1.085668     -3.161503      2.151871
  F      -0.676061     -3.027860      0.861114
  C      -2.426337     -3.426624      2.452634
  C      -3.533929     -3.582802      1.442828
  O      -4.479909     -4.313705      1.688957
  C      -3.530643     -2.714576      0.176087
  C      -3.852762     -1.311007      0.626083
  C      -5.193450     -0.911511      0.776157
  C      -5.473653      0.288893      1.420365
  N      -4.507911      1.059900      1.927976
  C      -3.205891      0.724219      1.728662
  C      -2.840379     -0.452760      1.049363
  C      -2.774007     -3.591326      3.805308
  C      -4.857640     -5.718883     12.583472
  C      -5.077692     -5.941299     11.104220
  O      -4.349236     -6.667056     10.429540
  N      -6.167445     -5.280348     10.573787
  C      -6.567746     -5.318014      9.222085
  C      -6.492014     -6.501977      8.466614
  C      -6.898339     -6.501414      7.136323
  C      -7.359126     -5.325576      6.558289
  F      -7.766381     -5.380735      5.266105
  C      -7.434105     -4.122402      7.274567
  C      -7.774003     -2.791641      6.704928
  O      -8.039334     -1.856735      7.464081
  C      -7.725141     -2.583856      5.196942
  C      -7.347548     -1.178942      4.811657
  C      -8.259550     -0.280388      4.246131
  C      -7.795496      0.980247      3.865915
  N      -6.537979      1.390404      4.042710
  C      -5.650937      0.539094      4.613765
  C      -6.028828     -0.765793      4.993477
  C      -7.047284     -4.155805      8.625405
  H     -10.799945      1.207630      5.857834
  H     -10.126137     -0.215835      6.721137
  H     -11.249215      0.904403      7.543695
  H      -8.173845      0.051604      7.573891
  H      -6.006548     -0.308283      8.169275
  H      -3.864198      0.558311      9.126668
  H      -5.671458      6.879048      8.700338
  H      -7.216399      6.000353      8.648660
  H      -7.929317      5.147846      6.501166
  H      -7.343529      3.826289      4.459841
  H      -3.698429      5.576633      7.308699
  H      -7.729704      3.613444      8.491344
  H      -2.290629     -3.743628      8.741204
  H      -4.001468     -3.204956      8.810665
  H      -3.618073     -4.899988      8.470455
  H      -1.304942     -3.813084      6.782491
  H       0.277022     -3.112386      5.251959
  H       0.922906     -2.872037      2.853668
  H      -2.556795     -2.756818     -0.324697
  H      -4.310018     -3.109235     -0.486254
  H      -6.007123     -1.549991      0.433356
  H      -6.499634      0.621211      1.576038
  H      -1.794365     -0.728413      0.929576
  H      -3.808708     -3.817233      4.048880
  H      -5.076548     -6.657821     13.112212
  H      -3.798383     -5.487513     12.752519
  H      -5.481522     -4.922804     13.009611
  H      -6.630101     -4.596272     11.165345
  H      -6.120214     -7.415835      8.923650
  H      -6.870271     -7.412747      6.539018
  H      -8.717080     -2.854681      4.797503
  H      -7.011931     -3.291716      4.755715
  H      -9.304481     -0.552278      4.095812
  H      -8.477216      1.702585      3.405536
  H      -5.297599     -1.474852      5.381662
  H      -7.090665     -3.219810      9.185079
  N      -4.350548      3.742639      2.301036
  H      -4.968041      3.921935      1.505753
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169171247460
  N      -3.137198      3.944349      5.042262
  Mo     -3.814391      2.659098      3.561483
  N      -4.376731      1.027369      4.752232
  C      -3.434814      0.250754      5.544280
  C      -2.284940      1.118616      6.027727
  N      -1.657744      1.825455      4.901938
  C      -0.930873      3.043679      5.284861
  C      -1.927874      4.042164      5.834442
  C      -0.837164      0.937308      4.056787
  C      -1.009258      1.393722      2.620385
  N      -2.427535      1.607998      2.409621
  H      -1.513302      5.064164      5.786471
  H      -2.149025      3.841288      6.897739
  H      -0.457165      3.441536      4.376547
  H      -0.133501      2.829923      6.019527
  H      -0.599133      0.650266      1.922444
  H      -0.473788      2.337597      2.433030
  H      -1.216434     -0.088547      4.153155
  H       0.216661      0.942847      4.387696
  H      -3.934640     -0.172813      6.430446
  H      -3.056272     -0.607868      4.957353
  H      -2.674154      1.859772      6.735884
  H      -1.543834      0.496872      6.564369
  C     -10.422359      0.838306      6.827287
  C      -9.303912      1.743263      7.296889
  O      -9.423313      2.970908      7.306197
  N      -8.180275      1.076542      7.727715
  C      -7.009594      1.618909      8.272851
  C      -5.913791      0.755915      8.462058
  C      -4.720414      1.234504      8.992675
  C      -4.614307      2.577260      9.338580
  F      -3.414085      3.028255      9.783399
  C      -5.683136      3.464576      9.171947
  C      -5.547092      4.924817      9.494673
  O      -4.963191      5.318018     10.489214
  C      -6.135550      5.920649      8.469235
  C      -5.857248      5.442302      7.071436
  C      -6.889389      5.007398      6.226474
  C      -6.576917      4.247166      5.100841
  N      -5.316700      3.924245      4.819313
  C      -4.303450      4.455375      5.541508
  C      -4.529491      5.238016      6.680507
  C      -6.880831      2.966575      8.637400
  C      -3.300664     -3.891581      8.267730
  C      -3.336213     -3.592597      6.786847
  O      -4.381682     -3.331358      6.188079
  N      -2.110551     -3.652313      6.161402
  C      -1.811107     -3.475890      4.797143
  C      -0.475633     -3.192605      4.459353
  C      -0.099685     -3.040312      3.130425
  C      -1.065104     -3.149771      2.136772
  F      -0.648770     -3.007486      0.849094
  C      -2.405179     -3.427575      2.427785
  C      -3.504792     -3.587984      1.409953
  O      -4.443305     -4.332341      1.643341
  C      -3.503547     -2.707592      0.151787
  C      -3.835414     -1.310207      0.613591
  C      -5.178748     -0.921696      0.768377
  C      -5.466678      0.272368      1.421092
  N      -4.505876      1.046712      1.932775
  C      -3.201773      0.721795      1.729825
  C      -2.828722     -0.447762      1.042018
  C      -2.760640     -3.600676      3.777468
  C      -4.854010     -5.725282     12.592213
  C      -5.081610     -5.949044     11.114258
  O      -4.362759     -6.683025     10.438363
  N      -6.167944     -5.279712     10.586876
  C      -6.574916     -5.316631      9.237353
  C      -6.509030     -6.501633      8.482380
  C      -6.921241     -6.499613      7.153919
  C      -7.377924     -5.321686      6.577042
  F      -7.791035     -5.375769      5.286641
  C      -7.443227     -4.117533      7.292702
  C      -7.777978     -2.785303      6.723513
  O      -8.032857     -1.847907      7.483279
  C      -7.736647     -2.579369      5.215439
  C      -7.352683     -1.177678      4.824941
  C      -8.259750     -0.279509      4.250739
  C      -7.790134      0.977086      3.863827
  N      -6.531899      1.383440      4.043349
  C      -5.649426      0.532697      4.622453
  C      -6.032978     -0.768544      5.008679
  C      -7.050840     -4.152239      8.641905
  H     -10.797497      1.207556      5.864152
  H     -10.122890     -0.212573      6.731946
  H     -11.247962      0.908301      7.550450
  H      -8.170787      0.059981      7.584770
  H      -6.003330     -0.294857      8.180056
  H      -3.861880      0.577173      9.135738
  H      -5.673034      6.892658      8.688341
  H      -7.219239      6.015743      8.641497
  H      -7.934077      5.150062      6.499727
  H      -7.349976      3.817466      4.465613
  H      -3.702580      5.586192      7.300063
  H      -7.732188      3.624942      8.493916
  H      -2.305268     -3.769503      8.714949
  H      -4.018428     -3.237280      8.777349
  H      -3.627568     -4.929813      8.434936
  H      -1.309000     -3.821068      6.763224
  H       0.276547     -3.100980      5.245998
  H       0.936516     -2.846457      2.852918
  H      -2.527941     -2.739254     -0.346461
  H      -4.278458     -3.101017     -0.516521
  H      -5.988266     -1.563943      0.422786
  H      -6.494931      0.596073      1.580270
  H      -1.780965     -0.714680      0.917886
  H      -3.795003     -3.836103      4.013396
  H      -5.094252     -6.656382     13.125641
  H      -3.789506     -5.517854     12.758393
  H      -5.458939     -4.913097     13.015406
  H      -6.622692     -4.590930     11.179080
  H      -6.140091     -7.417186      8.938287
  H      -6.901057     -7.411368      6.556998
  H      -8.732340     -2.845127      4.822003
  H      -7.030104     -3.292045      4.771299
  H      -9.305147     -0.548689      4.098880
  H      -8.467303      1.698846      3.395981
  H      -5.304948     -1.478504      5.401380
  H      -7.087219     -3.215784      9.201376
  N      -4.369831      3.729803      2.303650
  H      -4.990128      3.906450      1.509993
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169176220264
  N      -3.142988      3.939686      5.043076
  Mo     -3.823017      2.651151      3.565198
  N      -4.374887      1.019422      4.760982
  C      -3.432320      0.244201      5.553429
  C      -2.282581      1.113385      6.035429
  N      -1.658300      1.821552      4.909304
  C      -0.934899      3.042149      5.290389
  C      -1.934327      4.040152      5.836239
  C      -0.837138      0.937005      4.061874
  C      -1.009816      1.398096      2.626820
  N      -2.428894      1.607106      2.415601
  H      -1.520852      5.062579      5.787135
  H      -2.157141      3.840778      6.899465
  H      -0.460981      3.439028      4.381794
  H      -0.137820      2.832271      6.026580
  H      -0.596328      0.658616      1.926706
  H      -0.477787      2.344597      2.443125
  H      -1.215739     -0.089470      4.154518
  H       0.217035      0.942180      4.392082
  H      -3.931773     -0.178255      6.440392
  H      -3.053852     -0.615068      4.967475
  H      -2.671788      1.853865      6.744383
  H      -1.540159      0.492280      6.571139
  C     -10.420975      0.841382      6.834624
  C      -9.304668      1.749229      7.303673
  O      -9.426166      2.976778      7.310520
  N      -8.180372      1.085477      7.736903
  C      -7.010484      1.631031      8.280796
  C      -5.913280      0.770294      8.471712
  C      -4.720447      1.251893      9.000802
  C      -4.616393      2.595655      9.343437
  F      -3.416744      3.049676      9.786934
  C      -5.686487      3.480810      9.174865
  C      -5.552343      4.942612      9.492380
  O      -4.970803      5.340441     10.486311
  C      -6.140154      5.933670      8.461739
  C      -5.862273      5.447930      7.066367
  C      -6.894869      5.007924      6.224598
  C      -6.582635      4.241282      5.103198
  N      -5.322518      3.916539      4.823585
  C      -4.308723      4.452465      5.541546
  C      -4.534643      5.242094      6.675769
  C      -6.883825      2.979828      8.642248
  C      -3.312370     -3.923969      8.232388
  C      -3.341384     -3.619512      6.752430
  O      -4.384888     -3.362339      6.148451
  N      -2.111378     -3.668334      6.134443
  C      -1.804635     -3.483457      4.772963
  C      -0.469355     -3.187891      4.444990
  C      -0.086036     -3.026323      3.119286
  C      -1.044308     -3.138791      2.119006
  F      -0.621532     -2.986927      0.834518
  C      -2.383619     -3.429095      2.400264
  C      -3.475335     -3.592723      1.374525
  O      -4.406175     -4.350396      1.594853
  C      -3.476594     -2.699443      0.125748
  C      -3.818054     -1.308665      0.600191
  C      -5.163881     -0.931062      0.759725
  C      -5.459392      0.256347      1.421323
  N      -4.503522      1.033611      1.937548
  C      -3.197399      0.719122      1.731412
  C      -2.816933     -0.442596      1.034580
  C      -2.746632     -3.611390      3.746811
  C      -4.851325     -5.728385     12.603504
  C      -5.086184     -5.955393     11.127129
  O      -4.377609     -6.699355     10.451452
  N      -6.167666     -5.276726     10.601226
  C      -6.581113     -5.313698      9.253939
  C      -6.524230     -6.499814      8.499698
  C      -6.942240     -6.496696      7.173055
  C      -7.395507     -5.317128      6.596934
  F      -7.814461     -5.370661      5.308388
  C      -7.451921     -4.111929      7.311725
  C      -7.782080     -2.778490      6.742781
  O      -8.026792     -1.838740      7.503045
  C      -7.748525     -2.574412      5.234696
  C      -7.357822     -1.176029      4.838946
  C      -8.259526     -0.278443      4.255236
  C      -7.783964      0.973813      3.861369
  N      -6.525030      1.376195      4.043992
  C      -5.647525      0.526219      4.631783
  C      -6.037201     -0.771027      5.025106
  C      -7.054046     -4.147548      8.659311
  H     -10.794474      1.206584      5.869327
  H     -10.120296     -0.209498      6.743400
  H     -11.248363      0.912740      7.555594
  H      -8.169003      0.068455      7.596915
  H      -6.001511     -0.281241      8.192076
  H      -3.860821      0.596420      9.145584
  H      -5.676748      6.906361      8.675888
  H      -7.223736      6.030326      8.633711
  H      -7.939432      5.151244      6.497849
  H      -7.356084      3.807959      4.470944
  H      -3.707700      5.595365      7.292386
  H      -7.736243      3.636578      8.497690
  H      -2.319317     -3.802358      8.685120
  H      -4.033463     -3.272677      8.741109
  H      -3.639012     -4.963098      8.394609
  H      -1.312614     -3.834903      6.740482
  H       0.276853     -3.093394      5.236998
  H       0.950344     -2.822879      2.849398
  H      -2.499435     -2.720105     -0.370155
  H      -4.247202     -3.091085     -0.548580
  H      -5.969311     -1.576675      0.410856
  H      -6.489822      0.571675      1.583615
  H      -1.767564     -0.700873      0.906052
  H      -3.780580     -3.856183      3.974993
  H      -5.112463     -6.650330     13.143064
  H      -3.782184     -5.544352     12.766649
  H      -5.437105     -4.900006     13.022357
  H      -6.614025     -4.582302     11.193193
  H      -6.157556     -7.416756      8.954650
  H      -6.929365     -7.408939      6.576706
  H      -8.748104     -2.834555      4.847449
  H      -7.049165     -3.292010      4.787195
  H      -9.305317     -0.544826      4.101272
  H      -8.456252      1.694832      3.385507
  H      -5.312696     -1.481760      5.423030
  H      -7.084002     -3.210531      9.218294
  N      -4.386531      3.717456      2.306988
  H      -5.009247      3.892279      1.514848
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169175550091
  N      -3.146081      3.939900      5.045184
  Mo     -3.825784      2.649640      3.567601
  N      -4.374293      1.018237      4.764551
  C      -3.431222      0.244731      5.557839
  C      -2.282082      1.115632      6.037945
  N      -1.659756      1.824060      4.910409
  C      -0.936931      3.045554      5.290697
  C      -1.936826      4.042846      5.836732
  C      -0.837510      0.939635      4.063686
  C      -1.011895      1.398780      2.628394
  N      -2.431448      1.605127      2.418298
  H      -1.524340      5.065572      5.785553
  H      -2.157993      3.844647      6.900534
  H      -0.463842      3.442114      4.381565
  H      -0.139511      2.836000      6.026548
  H      -0.597851      0.658994      1.928980
  H      -0.481449      2.345812      2.442935
  H      -1.214517     -0.087312      4.157638
  H       0.216942      0.947164      4.392815
  H      -3.930191     -0.176028      6.445901
  H      -3.052766     -0.615452      4.973597
  H      -2.671456      1.856014      6.746887
  H      -1.537794      0.495961      6.572554
  C     -10.419356      0.839562      6.838002
  C      -9.305484      1.749037      7.309443
  O      -9.428297      2.976585      7.315109
  N      -8.181536      1.087042      7.745408
  C      -7.011817      1.634222      8.287998
  C      -5.913560      0.774669      8.478233
  C      -4.720405      1.257761      9.005113
  C      -4.617135      2.601946      9.346165
  F      -3.417034      3.057501      9.787274
  C      -5.688221      3.486071      9.178443
  C      -5.554142      4.948906      9.492544
  O      -4.970886      5.349508     10.484189
  C      -6.144408      5.936844      8.460499
  C      -5.865718      5.448713      7.065936
  C      -6.898185      5.006361      6.225070
  C      -6.585450      4.238894      5.104284
  N      -5.325135      3.915022      4.824934
  C      -4.311409      4.452132      5.542861
  C      -4.537925      5.243697      6.675567
  C      -6.886076      2.983592      8.648407
  C      -3.306826     -3.939402      8.219831
  C      -3.333727     -3.629429      6.741200
  O      -4.375448     -3.363363      6.138345
  N      -2.103998     -3.682868      6.122980
  C      -1.797046     -3.493588      4.762240
  C      -0.461842     -3.196656      4.434784
  C      -0.079130     -3.030497      3.109606
  C      -1.037500     -3.140090      2.109090
  F      -0.615190     -2.983384      0.824986
  C      -2.376385     -3.432468      2.389817
  C      -3.467880     -3.594473      1.363742
  O      -4.397450     -4.354501      1.582182
  C      -3.470877     -2.697267      0.118226
  C      -3.814868     -1.308171      0.595962
  C      -5.161343     -0.932979      0.755895
  C      -5.459101      0.252920      1.419321
  N      -4.504691      1.030507      1.937302
  C      -3.197767      0.717704      1.732238
  C      -2.814824     -0.441870      1.033222
  C      -2.739128     -3.618779      3.736007
  C      -4.862008     -5.724695     12.613043
  C      -5.095167     -5.957190     11.137346
  O      -4.389584     -6.708437     10.466470
  N      -6.170320     -5.272804     10.605748
  C      -6.582927     -5.311423      9.258488
  C      -6.524436     -6.497653      8.504185
  C      -6.942048     -6.494441      7.177355
  C      -7.396201     -5.315357      6.600426
  F      -7.815330     -5.369730      5.312041
  C      -7.453788     -4.109955      7.315130
  C      -7.784161     -2.776288      6.746619
  O      -8.026825     -1.836989      7.507884
  C      -7.754400     -2.570994      5.238796
  C      -7.360330     -1.173192      4.842637
  C      -8.259074     -0.276105      4.253415
  C      -7.780751      0.974492      3.857528
  N      -6.521761      1.375303      4.042930
  C      -5.646994      0.525917      4.635274
  C      -6.039898     -0.769384      5.031927
  C      -7.056307     -4.145667      8.662980
  H     -10.788994      1.201025      5.869922
  H     -10.117595     -0.211321      6.751048
  H     -11.250342      0.912741      7.554778
  H      -8.168882      0.069991      7.606597
  H      -6.001074     -0.277331      8.199853
  H      -3.859733      0.603468      9.149204
  H      -5.683107      6.910984      8.672242
  H      -7.228251      6.031202      8.631946
  H      -7.942734      5.148732      6.498770
  H      -7.358525      3.804495      4.472331
  H      -3.711309      5.598435      7.291766
  H      -7.739400      3.639369      8.504616
  H      -2.312562     -3.829007      8.672941
  H      -4.021736     -3.283591      8.731352
  H      -3.642624     -4.976179      8.378737
  H      -1.306122     -3.856784      6.728064
  H       0.284577     -3.104274      5.226860
  H       0.957018     -2.825307      2.840118
  H      -2.493666     -2.714160     -0.377723
  H      -4.240750     -3.088205     -0.557372
  H      -5.965715     -1.579080      0.405483
  H      -6.490139      0.566975      1.580653
  H      -1.765143     -0.698466      0.903976
  H      -3.772957     -3.864990      3.963227
  H      -5.126460     -6.643026     13.156963
  H      -3.792460     -5.542387     12.776273
  H      -5.445686     -4.892350     13.027115
  H      -6.614657     -4.574876     11.195090
  H      -6.156795     -7.414338      8.959132
  H      -6.928427     -7.406759      6.580991
  H      -8.756126     -2.826824      4.854332
  H      -7.059280     -3.290003      4.786776
  H      -9.304617     -0.541559      4.096268
  H      -8.450690      1.695028      3.377690
  H      -5.317439     -1.479588      5.433751
  H      -7.087111     -3.208452      9.221642
  N      -4.386219      3.717242      2.308624
  H      -5.009050      3.895906      1.517418
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169181021686
  N      -3.150796      3.933689      5.044187
  Mo     -3.833721      2.640241      3.570737
  N      -4.372448      1.009745      4.773317
  C      -3.429225      0.237175      5.567264
  C      -2.279474      1.108437      6.045827
  N      -1.659576      1.817212      4.918043
  C      -0.940037      3.040948      5.295613
  C      -1.942155      4.038851      5.836867
  C      -0.837951      0.936155      4.068324
  C      -1.011840      1.401695      2.634606
  N      -2.431944      1.604246      2.423131
  H      -1.530233      5.061762      5.784437
  H      -2.165487      3.842967      6.900664
  H      -0.466291      3.435885      4.386116
  H      -0.142943      2.836121      6.033313
  H      -0.594400      0.666564      1.932347
  H      -0.484009      2.351160      2.454488
  H      -1.215613     -0.090980      4.157497
  H       0.216719      0.941236      4.397191
  H      -3.928092     -0.182250      6.456084
  H      -3.051425     -0.623946      4.983796
  H      -2.668165      1.848759      6.755342
  H      -1.534791      0.488802      6.580151
  C     -10.417261      0.844249      6.843644
  C      -9.303790      1.756223      7.311344
  O      -9.427651      2.983665      7.312905
  N      -8.179124      1.096643      7.749326
  C      -7.010583      1.646753      8.291588
  C      -5.911485      0.789117      8.485178
  C      -4.719481      1.274952      9.012229
  C      -4.618262      2.620125      9.350004
  F      -3.419424      3.078305      9.791612
  C      -5.690225      3.502396      9.178697
  C      -5.558284      4.966175      9.488992
  O      -4.978845      5.370075     10.481505
  C      -6.145822      5.950804      8.452098
  C      -5.868559      5.455956      7.059749
  C      -6.901914      5.009053      6.222598
  C      -6.590441      4.234140      5.106665
  N      -5.330478      3.907278      4.828930
  C      -4.315971      4.449396      5.541049
  C      -4.541309      5.248422      6.668872
  C      -6.886853      2.997092      8.648658
  C      -3.327092     -3.956498      8.191446
  C      -3.347129     -3.646132      6.712590
  O      -4.387588     -3.391053      6.102387
  N      -2.112360     -3.685765      6.103378
  C      -1.796816     -3.491591      4.745222
  C      -0.461785     -3.182514      4.428591
  C      -0.070252     -3.010685      3.106671
  C      -1.020098     -3.126525      2.098812
  F      -0.589875     -2.964116      0.818066
  C      -2.358419     -3.430910      2.368793
  C      -3.440460     -3.598910      1.333706
  O      -4.361762     -4.372234      1.539144
  C      -3.445242     -2.691370      0.095675
  C      -3.798347     -1.308384      0.584199
  C      -5.146990     -0.944181      0.749410
  C      -5.451725      0.235113      1.421487
  N      -4.501820      1.016034      1.942819
  C      -3.193441      0.714382      1.733035
  C      -2.803929     -0.437825      1.025484
  C      -2.729979     -3.623386      3.711597
  C      -4.849099     -5.738136     12.615390
  C      -5.092290     -5.967519     11.140760
  O      -4.396119     -6.723073     10.465106
  N      -6.167045     -5.276616     10.616523
  C      -6.588108     -5.312764      9.271853
  C      -6.542202     -6.499661      8.517691
  C      -6.967101     -6.494120      7.193219
  C      -7.416175     -5.312152      6.618474
  F      -7.842327     -5.363987      5.332293
  C      -7.461319     -4.106083      7.332954
  C      -7.785328     -2.770565      6.765251
  O      -8.016115     -1.828338      7.526686
  C      -7.763450     -2.568113      5.257028
  C      -7.364158     -1.173538      4.855388
  C      -8.258288     -0.276889      4.258301
  C      -7.774926      0.969848      3.856289
  N      -6.515390      1.367448      4.044250
  C      -5.645036      0.518616      4.644123
  C      -6.042865     -0.773240      5.046409
  C      -7.056836     -4.143987      8.678642
  H     -10.788733      1.203063      5.875282
  H     -10.114469     -0.206518      6.758905
  H     -11.247229      0.918176      7.561535
  H      -8.165627      0.079050      7.614116
  H      -5.997747     -0.263602      8.209377
  H      -3.858248      0.622060      9.159167
  H      -5.682319      6.924783      8.659831
  H      -7.229398      6.048493      8.623570
  H      -7.946165      5.153050      6.496584
  H      -7.364477      3.795928      4.478440
  H      -3.713931      5.607919      7.281262
  H      -7.740762      3.651536      8.502436
  H      -2.335664     -3.843394      8.650013
  H      -4.046599     -3.302854      8.699480
  H      -3.661355     -4.993978      8.348286
  H      -1.317293     -3.851526      6.714389
  H       0.277657     -3.085078      5.226586
  H       0.966169     -2.796346      2.845543
  H      -2.466307     -2.698893     -0.397291
  H      -4.210549     -3.081390     -0.585636
  H      -5.947410     -1.594187      0.397124
  H      -6.484719      0.540257      1.587542
  H      -1.752816     -0.685919      0.891576
  H      -3.763259     -3.879038      3.930851
  H      -5.133801     -6.649195     13.161574
  H      -3.775207     -5.580824     12.775280
  H      -5.412331     -4.891951     13.029879
  H      -6.602961     -4.575626     11.208544
  H      -6.178282     -7.418614      8.970894
  H      -6.962840     -7.406641      6.597055
  H      -8.768435     -2.819888      4.878519
  H      -7.074377     -3.291572      4.803275
  H      -9.304262     -0.539837      4.099882
  H      -8.440774      1.689628      3.369714
  H      -5.323213     -1.484312      5.452374
  H      -7.078397     -3.206456      9.237271
  N      -4.406098      3.701108      2.311739
  H      -5.031711      3.875890      1.521876
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169182338678
  N      -3.148191      3.936519      5.039851
  Mo     -3.831346      2.645998      3.565213
  N      -4.374230      1.015902      4.766860
  C      -3.430788      0.242336      5.559634
  C      -2.280245      1.112295      6.038422
  N      -1.659001      1.819700      4.910739
  C      -0.937874      3.042404      5.287682
  C      -1.938315      4.041057      5.830503
  C      -0.838846      0.937027      4.061207
  C      -1.012824      1.401602      2.627233
  N      -2.432406      1.607462      2.416181
  H      -1.526091      5.063776      5.777583
  H      -2.159758      3.845501      6.894769
  H      -0.464737      3.437360      4.377855
  H      -0.139930      2.836911      6.024296
  H      -0.597220      0.665285      1.925045
  H      -0.483154      2.349924      2.446386
  H      -1.217211     -0.089728      4.151834
  H       0.215766      0.941128      4.390167
  H      -3.929217     -0.178321      6.448103
  H      -3.053318     -0.618080      4.974764
  H      -2.668055      1.853313      6.747688
  H      -1.536707      0.491771      6.573355
  C     -10.415618      0.841850      6.840378
  C      -9.299556      1.751866      7.306080
  O      -9.421755      2.979276      7.308386
  N      -8.174832      1.090185      7.741520
  C      -7.005729      1.638208      8.284446
  C      -5.907667      0.778909      8.476995
  C      -4.715440      1.262603      9.005474
  C      -4.612750      2.607028      9.345632
  F      -3.413737      3.062890      9.788530
  C      -5.683822      3.490988      9.175355
  C      -5.550127      4.953225      9.490032
  O      -4.968401      5.352871     10.483174
  C      -6.137908      5.942523      8.457872
  C      -5.862583      5.453411      7.063295
  C      -6.896939      5.011006      6.225081
  C      -6.587563      4.240134      5.105960
  N      -5.328193      3.913287      4.825376
  C      -4.312631      4.451923      5.538670
  C      -4.535909      5.246029      6.670315
  C      -6.880439      2.987633      8.643504
  C      -3.323903     -3.928347      8.222218
  C      -3.348070     -3.623994      6.742087
  O      -4.390381     -3.371092      6.134115
  N      -2.115713     -3.667955      6.128739
  C      -1.804114     -3.480387      4.768546
  C      -0.469120     -3.177309      4.446519
  C      -0.081269     -3.012889      3.122455
  C      -1.034612     -3.129895      2.118223
  F      -0.607468     -2.975277      0.835466
  C      -2.373540     -3.427731      2.393592
  C      -3.459291     -3.596789      1.362490
  O      -4.384701     -4.363036      1.576171
  C      -3.462063     -2.698951      0.116821
  C      -3.809251     -1.311076      0.595448
  C      -5.156631     -0.940693      0.757846
  C      -5.457301      0.243390      1.423051
  N      -4.504433      1.023827      1.939866
  C      -3.196989      0.716864      1.730910
  C      -2.811664     -0.441194      1.030619
  C      -2.741080     -3.613249      3.738199
  C      -4.851070     -5.743998     12.603375
  C      -5.089674     -5.967127     11.127045
  O      -4.385516     -6.712889     10.448743
  N      -6.169778     -5.283714     10.604532
  C      -6.586430     -5.318364      9.258073
  C      -6.536918     -6.504525      8.503452
  C      -6.957652     -6.499277      7.177694
  C      -7.406736     -5.317501      6.602615
  F      -7.828606     -5.368689      5.315010
  C      -7.455712     -4.112115      7.317776
  C      -7.781674     -2.777140      6.749867
  O      -8.019518     -1.836057      7.510569
  C      -7.752899     -2.573695      5.241272
  C      -7.359434     -1.176335      4.844212
  C      -8.258259     -0.278767      4.255776
  C      -7.780162      0.971719      3.859504
  N      -6.521189      1.372745      4.044747
  C      -5.646531      0.522975      4.637157
  C      -6.038766     -0.772540      5.032717
  C      -7.055108     -4.149920      8.664571
  H     -10.789810      1.203887      5.874150
  H     -10.113998     -0.209043      6.752495
  H     -11.242717      0.915224      7.561493
  H      -8.162973      0.072930      7.604149
  H      -5.994830     -0.273208      8.199603
  H      -3.855162      0.608176      9.151151
  H      -5.673886      6.915457      8.669443
  H      -7.221263      6.040457      8.630899
  H      -7.940818      5.155628      6.500300
  H      -7.362468      3.805062      4.476651
  H      -3.707305      5.601628      7.283319
  H      -7.733521      3.643239      8.497804
  H      -2.332035     -3.808926      8.677840
  H      -4.045073     -3.275331      8.728853
  H      -3.653424     -4.966566      8.383321
  H      -1.318605     -3.830891      6.737985
  H       0.273338     -3.079612      5.241616
  H       0.955059     -2.803504      2.857042
  H      -2.483731     -2.714558     -0.377129
  H      -4.229611     -3.091333     -0.560550
  H      -5.959273     -1.589908      0.409170
  H      -6.489067      0.552849      1.588135
  H      -1.761363     -0.694216      0.899312
  H      -3.774442     -3.864417      3.962015
  H      -5.122910     -6.663221     13.142453
  H      -3.779762     -5.572683     12.766171
  H      -5.426796     -4.909237     13.023613
  H      -6.611508     -4.587632     11.198065
  H      -6.173589     -7.423226      8.957557
  H      -6.949769     -7.411647      6.581308
  H      -8.754488     -2.830596      4.857244
  H      -7.057188     -3.293286      4.791307
  H      -9.304070     -0.543934      4.099820
  H      -8.450409      1.692206      3.379975
  H      -5.315596     -1.483354      5.432921
  H      -7.079444     -3.212820      9.223660
  N      -4.402977      3.707555      2.306955
  H      -5.028884      3.882038      1.517329
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169183167680
  N      -3.155419      3.933874      5.040943
  Mo     -3.840392      2.640395      3.569138
  N      -4.373973      1.010554      4.775676
  C      -3.429734      0.238330      5.568619
  C      -2.279567      1.109663      6.046332
  N      -1.660709      1.818103      4.918639
  C      -0.943313      3.043111      5.293691
  C      -1.946301      4.041271      5.832588
  C      -0.839888      0.938970      4.067001
  C      -1.014127      1.407950      2.634284
  N      -2.434283      1.609065      2.422343
  H      -1.535406      5.064464      5.778665
  H      -2.169408      3.847329      6.896797
  H      -0.469841      3.437237      4.383720
  H      -0.145642      2.841879      6.031875
  H      -0.595110      0.675555      1.930077
  H      -0.487661      2.358744      2.457310
  H      -1.217348     -0.088388      4.154181
  H       0.214891      0.942751      4.395728
  H      -3.927605     -0.181980      6.457631
  H      -3.051915     -0.622291      4.984109
  H      -2.667657      1.850172      6.756071
  H      -1.535121      0.489839      6.580977
  C     -10.415738      0.844661      6.849539
  C      -9.300986      1.757682      7.312408
  O      -9.424320      2.984926      7.308768
  N      -8.176003      1.099082      7.752023
  C      -7.008404      1.650893      8.294457
  C      -5.909489      0.793883      8.492000
  C      -4.718617      1.281241      9.020194
  C      -4.618280      2.627149      9.355209
  F      -3.420698      3.086460      9.798321
  C      -5.690282      3.508875      9.179829
  C      -5.558918      4.972516      9.488736
  O      -4.979929      5.376927     10.481558
  C      -6.144698      5.956986      8.450636
  C      -5.869532      5.460270      7.058779
  C      -6.904068      5.013438      6.223206
  C      -6.594916      4.236519      5.108282
  N      -5.335577      3.907918      4.829524
  C      -4.319676      4.450941      5.538882
  C      -4.542937      5.250839      6.666501
  C      -6.885467      3.001842      8.648249
  C      -3.313136     -3.960102      8.188366
  C      -3.333944     -3.647523      6.709802
  O      -4.374302     -3.387661      6.101318
  N      -2.100627     -3.691630      6.098572
  C      -1.786031     -3.497460      4.739992
  C      -0.450636     -3.191733      4.422388
  C      -0.060124     -3.019904      3.099976
  C      -1.011471     -3.132345      2.093357
  F      -0.582327     -2.970993      0.812080
  C      -2.350449     -3.433511      2.364437
  C      -3.433358     -3.599405      1.329846
  O      -4.352495     -4.375912      1.532556
  C      -3.439370     -2.689023      0.093314
  C      -3.794490     -1.307762      0.584974
  C      -5.143954     -0.947528      0.752115
  C      -5.451322      0.230229      1.425449
  N      -4.502846      1.013663      1.945726
  C      -3.193693      0.716448      1.733532
  C      -2.802007     -0.434776      1.025519
  C      -2.720765     -3.626334      3.707119
  C      -4.856658     -5.744447     12.615178
  C      -5.100852     -5.969705     11.139986
  O      -4.404740     -6.722954     10.461765
  N      -6.177702     -5.279884     10.619005
  C      -6.598655     -5.314733      9.274031
  C      -6.557401     -6.502129      8.520887
  C      -6.981182     -6.496410      7.196124
  C      -7.425375     -5.313151      6.620642
  F      -7.850335     -5.363891      5.334040
  C      -7.466674     -4.106710      7.334423
  C      -7.787996     -2.771067      6.765583
  O      -8.020258     -1.827667      7.525405
  C      -7.761969     -2.570320      5.256717
  C      -7.363761     -1.175545      4.855739
  C      -8.258324     -0.278698      4.259524
  C      -7.775842      0.968442      3.858009
  N      -6.516592      1.366893      4.046276
  C      -5.645908      0.518029      4.646043
  C      -6.042540     -0.774451      5.046894
  C      -7.063181     -4.144791      8.680267
  H     -10.788238      1.201565      5.880721
  H     -10.113664     -0.206618      6.767705
  H     -11.244120      0.921486      7.568759
  H      -8.162763      0.081147      7.619293
  H      -5.995151     -0.259393      8.218686
  H      -3.857715      0.628589      9.169828
  H      -5.679510      6.930425      8.657453
  H      -7.227971      6.057337      8.622893
  H      -7.947916      5.159487      6.497799
  H      -7.370133      3.798393      4.481429
  H      -3.714216      5.610909      7.276738
  H      -7.739208      3.655742      8.498866
  H      -2.320695     -3.851638      8.645105
  H      -4.028881     -3.303863      8.698238
  H      -3.652055     -4.995988      8.343861
  H      -1.305017     -3.858814      6.708603
  H       0.289963     -3.097376      5.219582
  H       0.976582     -2.808292      2.837777
  H      -2.460203     -2.694983     -0.399333
  H      -4.203737     -3.078904     -0.589090
  H      -5.942861     -1.599710      0.400401
  H      -6.484907      0.531739      1.593937
  H      -1.750357     -0.679973      0.890298
  H      -3.754305     -3.879691      3.927691
  H      -5.145624     -6.655911     13.158660
  H      -3.782285     -5.592738     12.776398
  H      -5.416451     -4.897292     13.031972
  H      -6.612380     -4.578820     11.212006
  H      -6.197663     -7.422006      8.975268
  H      -6.979283     -7.409485      6.600827
  H      -8.765347     -2.824310      4.875260
  H      -7.069942     -3.293575      4.806989
  H      -9.304312     -0.542028      4.101621
  H      -8.442285      1.688026      3.371872
  H      -5.321963     -1.485818      5.451376
  H      -7.081879     -3.207029      9.238419
  N      -4.420295      3.696874      2.310440
  H      -5.048741      3.868523      1.522161
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169146782917
  N      -3.165634      3.943153      5.047206
  Mo     -3.846836      2.644487      3.576800
  N      -4.366955      1.014147      4.787447
  C      -3.418683      0.247669      5.580565
  C      -2.272096      1.125632      6.054111
  N      -1.659952      1.836472      4.923893
  C      -0.948284      3.065643      5.296696
  C      -1.955614      4.059401      5.835353
  C      -0.834998      0.961052      4.072320
  C      -1.014547      1.426979      2.639688
  N      -2.436181      1.618290      2.430304
  H      -1.550135      5.084450      5.777435
  H      -2.174947      3.867466      6.900742
  H      -0.477650      3.460656      4.385747
  H      -0.149091      2.868783      6.034328
  H      -0.591798      0.696396      1.935974
  H      -0.494571      2.380871      2.460558
  H      -1.205881     -0.068408      4.161420
  H       0.220351      0.972207      4.398636
  H      -3.913285     -0.171778      6.471881
  H      -3.038617     -0.613102      4.998010
  H      -2.662406      1.864772      6.764068
  H      -1.522203      0.510729      6.586514
  C     -10.405522      0.845180      6.830974
  C      -9.297342      1.761164      7.302978
  O      -9.423220      2.988142      7.295489
  N      -8.174491      1.106048      7.752548
  C      -7.011139      1.661724      8.299857
  C      -5.910144      0.808292      8.502112
  C      -4.722432      1.300083      9.033267
  C      -4.627518      2.646787      9.366591
  F      -3.432499      3.110687      9.812233
  C      -5.701978      3.524959      9.187229
  C      -5.574667      4.990096      9.491307
  O      -4.995621      5.399793     10.481858
  C      -6.162346      5.968538      8.448945
  C      -5.884274      5.466556      7.059358
  C      -6.917319      5.013087      6.225291
  C      -6.605712      4.233649      5.112848
  N      -5.345189      3.908573      4.835150
  C      -4.330682      4.456706      5.543661
  C      -4.556966      5.259914      6.668284
  C      -6.893944      3.013424      8.652985
  C      -3.371647     -4.071023      8.126622
  C      -3.368068     -3.721952      6.656446
  O      -4.395290     -3.424724      6.043523
  N      -2.129706     -3.777307      6.056732
  C      -1.799546     -3.556972      4.705896
  C      -0.460329     -3.249073      4.406568
  C      -0.057939     -3.051459      3.091313
  C      -1.000262     -3.141512      2.074023
  F      -0.559588     -2.955323      0.799920
  C      -2.341788     -3.446729      2.327131
  C      -3.414558     -3.596807      1.279965
  O      -4.332442     -4.380428      1.461287
  C      -3.414173     -2.665245      0.059837
  C      -3.777281     -1.292725      0.570207
  C      -5.128853     -0.941934      0.739938
  C      -5.443715      0.228313      1.422884
  N      -4.500153      1.013807      1.948418
  C      -3.188711      0.724759      1.737092
  C      -2.789515     -0.419567      1.021925
  C      -2.724715     -3.663577      3.662344
  C      -4.851561     -5.719428     12.652301
  C      -5.096597     -5.960416     11.179796
  O      -4.411350     -6.733566     10.512577
  N      -6.160294     -5.258930     10.647686
  C      -6.580972     -5.300783      9.303293
  C      -6.541185     -6.491094      8.554498
  C      -6.965182     -6.489244      7.229707
  C      -7.409087     -5.307994      6.649195
  F      -7.836550     -5.363853      5.363799
  C      -7.449699     -4.098920      7.359005
  C      -7.774449     -2.764787      6.788200
  O      -8.006192     -1.820871      7.547477
  C      -7.756755     -2.566042      5.278886
  C      -7.357063     -1.171875      4.874400
  C      -8.248792     -0.278723      4.267825
  C      -7.764372      0.965548      3.859446
  N      -6.505654      1.364317      4.050561
  C      -5.637644      0.519438      4.659354
  C      -6.036768     -0.769442      5.069099
  C      -7.044737     -4.132862      8.704609
  H     -10.766041      1.195578      5.855463
  H     -10.101308     -0.206164      6.758760
  H     -11.243672      0.925989      7.538606
  H      -8.157531      0.088318      7.620978
  H      -5.991337     -0.245889      8.230263
  H      -3.859458      0.650767      9.185692
  H      -5.701198      6.944674      8.651668
  H      -7.246328      6.065392      8.618752
  H      -7.961553      5.156693      6.499737
  H      -7.379394      3.791824      4.486512
  H      -3.729431      5.624814      7.277262
  H      -7.749365      3.664363      8.499979
  H      -2.381259     -4.006538      8.595076
  H      -4.071002     -3.405481      8.646317
  H      -3.744720     -5.098789      8.253745
  H      -1.343361     -3.972778      6.670293
  H       0.273408     -3.172833      5.211899
  H       0.981419     -2.836327      2.842585
  H      -2.431496     -2.659561     -0.425862
  H      -4.172181     -3.046129     -0.634673
  H      -5.923843     -1.595123      0.381278
  H      -6.479238      0.523581      1.591080
  H      -1.736654     -0.658109      0.884115
  H      -3.760657     -3.919316      3.867916
  H      -5.149965     -6.620274     13.208049
  H      -3.775617     -5.575683     12.811915
  H      -5.402457     -4.860986     13.057441
  H      -6.586509     -4.546274     11.233297
  H      -6.181831     -7.409598      9.012082
  H      -6.964215     -7.404813      6.637963
  H      -8.763146     -2.816807      4.902950
  H      -7.069908     -3.290996      4.823559
  H      -9.294001     -0.542883      4.106105
  H      -8.428596      1.681796      3.365347
  H      -5.317800     -1.477422      5.481417
  H      -7.062947     -3.192975      9.259092
  N      -4.426349      3.700288      2.316758
  H      -5.057154      3.876484      1.531110
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169187482318
  N      -3.159964      3.933971      5.039060
  Mo     -3.844622      2.634466      3.571231
  N      -4.364680      1.006357      4.784826
  C      -3.416986      0.238980      5.577852
  C      -2.268438      1.115530      6.049633
  N      -1.656338      1.824657      4.918378
  C      -0.943331      3.053593      5.289116
  C      -1.949353      4.049388      5.826662
  C      -0.833511      0.948003      4.066138
  C      -1.013301      1.414559      2.633551
  N      -2.434941      1.607135      2.424730
  H      -1.542520      5.073887      5.767563
  H      -2.168792      3.858944      6.892324
  H      -0.472584      3.446892      4.377455
  H      -0.143962      2.857239      6.026758
  H      -0.591540      0.683804      1.929428
  H      -0.492496      2.368023      2.454471
  H      -1.206161     -0.080903      4.155291
  H       0.222169      0.957170      4.391659
  H      -3.911541     -0.178957      6.469888
  H      -3.038844     -0.622933      4.995752
  H      -2.656948      1.855860      6.759373
  H      -1.519213      0.499791      6.582091
  C     -10.420316      0.846791      6.862273
  C      -9.306686      1.761522      7.323908
  O      -9.431362      2.988660      7.318064
  N      -8.180986      1.104996      7.764226
  C      -7.012580      1.659078      8.302547
  C      -5.911802      0.803728      8.497379
  C      -4.719694      1.293276      9.020725
  C      -4.619984      2.639787      9.353431
  F      -3.421179      3.101307      9.791169
  C      -5.693730      3.520123      9.180516
  C      -5.561509      4.985103      9.483553
  O      -4.980659      5.393579     10.473539
  C      -6.149747      5.965041      8.442782
  C      -5.874333      5.463718      7.052473
  C      -6.908976      5.010867      6.220060
  C      -6.599656      4.229522      5.108312
  N      -5.339939      3.902078      4.829912
  C      -4.323959      4.450262      5.535950
  C      -4.547787      5.255566      6.659589
  C      -6.890283      3.010726      8.654356
  C      -3.344210     -4.016258      8.146339
  C      -3.350821     -3.684393      6.672298
  O      -4.385100     -3.414382      6.058455
  N      -2.112616     -3.721661      6.070966
  C      -1.788335     -3.507740      4.717717
  C      -0.455036     -3.179091      4.414248
  C      -0.057064     -2.986892      3.096897
  C      -0.998483     -3.102980      2.081487
  F      -0.562883     -2.918819      0.805369
  C      -2.334260     -3.429203      2.338622
  C      -3.404765     -3.603741      1.293086
  O      -4.316843     -4.391582      1.484877
  C      -3.415236     -2.680996      0.066457
  C      -3.778797     -1.306477      0.570613
  C      -5.130225     -0.956248      0.742808
  C      -5.444074      0.215384      1.423878
  N      -4.499689      1.001650      1.946799
  C      -3.188689      0.713078      1.732934
  C      -2.790581     -0.431592      1.017789
  C      -2.712587     -3.640237      3.676200
  C      -4.867439     -5.750488     12.640609
  C      -5.116333     -5.986376     11.167946
  O      -4.435235     -6.760096     10.497298
  N      -6.178157     -5.278777     10.639828
  C      -6.601322     -5.314818      9.295949
  C      -6.569922     -6.503801      8.544581
  C      -6.994949     -6.496416      7.220104
  C      -7.431557     -5.311088      6.642528
  F      -7.860057     -5.361420      5.357241
  C      -7.463816     -4.103228      7.354780
  C      -7.781146     -2.766350      6.786108
  O      -8.005499     -1.821796      7.546736
  C      -7.763029     -2.566076      5.276988
  C      -7.359451     -1.173162      4.872577
  C      -8.249213     -0.277837      4.266386
  C      -7.762121      0.965316      3.858025
  N      -6.502480      1.361032      4.048971
  C      -5.636276      0.514053      4.657526
  C      -6.038097     -0.774081      5.066831
  C      -7.058052     -4.142497      8.700124
  H     -10.789834      1.198137      5.890461
  H     -10.117970     -0.204821      6.786689
  H     -11.251416      0.928086      7.578112
  H      -8.166733      0.087089      7.632985
  H      -5.996932     -0.250302      8.226236
  H      -3.857101      0.642225      9.167783
  H      -5.686892      6.940352      8.645564
  H      -7.233298      6.063295      8.614593
  H      -7.952667      5.155408      6.495949
  H      -7.374669      3.787162      4.484038
  H      -3.719030      5.620150      7.267087
  H      -7.745481      3.663284      8.507217
  H      -2.353862     -3.928076      8.611502
  H      -4.054485     -3.357647      8.660262
  H      -3.698052     -5.049133      8.286189
  H      -1.321742     -3.895585      6.685159
  H       0.277865     -3.082408      5.218198
  H       0.978150     -2.755863      2.845216
  H      -2.435037     -2.675425     -0.424237
  H      -4.175741     -3.068799     -0.621467
  H      -5.925644     -1.611157      0.388259
  H      -6.479374      0.509993      1.594723
  H      -1.737862     -0.670438      0.878974
  H      -3.743897     -3.911785      3.885442
  H      -5.171644     -6.650524     13.194558
  H      -3.790309     -5.614978     12.799146
  H      -5.411768     -4.889079     13.048557
  H      -6.599638     -4.565498     11.227933
  H      -6.216096     -7.425608      8.999892
  H      -7.000415     -7.410604      6.626369
  H      -8.770298     -2.813570      4.901450
  H      -7.078473     -3.292902      4.821276
  H      -9.295086     -0.539535      4.105071
  H      -8.424787      1.683138      3.364199
  H      -5.320505     -1.484173      5.477584
  H      -7.069749     -3.203641      9.256647
  N      -4.426526      3.688178      2.310689
  H      -5.058379      3.863131      1.525693
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169054047288
  N      -3.172864      3.935961      5.034658
  Mo     -3.865146      2.633560      3.573995
  N      -4.379590      1.008512      4.795030
  C      -3.431174      0.240999      5.587410
  C      -2.279904      1.116113      6.056299
  N      -1.669079      1.822201      4.923489
  C      -0.956236      3.052227      5.288542
  C      -1.961437      4.051217      5.822042
  C      -0.850773      0.945418      4.068169
  C      -1.031012      1.416618      2.636443
  N      -2.452887      1.610108      2.427776
  H      -1.553251      5.075193      5.761004
  H      -2.182203      3.863722      6.887987
  H      -0.485745      3.442137      4.375202
  H      -0.156020      2.860389      6.026708
  H      -0.609587      0.688041      1.929758
  H      -0.509874      2.370520      2.460449
  H      -1.226809     -0.082618      4.155064
  H       0.205613      0.949475      4.392353
  H      -3.924839     -0.176381      6.480252
  H      -3.054735     -0.621532      5.004921
  H      -2.665695      1.858360      6.765640
  H      -1.531993      0.499234      6.589774
  C     -10.329183      0.802153      6.820060
  C      -9.233672      1.734381      7.290886
  O      -9.381503      2.958928      7.294585
  N      -8.097226      1.095368      7.730039
  C      -6.941627      1.666341      8.278539
  C      -5.828093      0.828347      8.475406
  C      -4.647338      1.334608      9.008382
  C      -4.571375      2.680924      9.347979
  F      -3.382798      3.159858      9.794231
  C      -5.658343      3.544311      9.173012
  C      -5.550546      5.009739      9.482271
  O      -4.977965      5.423093     10.475116
  C      -6.146872      5.985357      8.441712
  C      -5.877979      5.480787      7.051623
  C      -6.916344      5.025133      6.225643
  C      -6.612229      4.237768      5.116843
  N      -5.354177      3.906214      4.836142
  C      -4.335069      4.457930      5.533538
  C      -4.553308      5.269521      6.653948
  C      -6.843586      3.017907      8.637841
  C      -3.333696     -3.960177      8.179069
  C      -3.350316     -3.650213      6.699959
  O      -4.390583     -3.401916      6.086153
  N      -2.113421     -3.681279      6.095232
  C      -1.793536     -3.480635      4.738619
  C      -0.461370     -3.153431      4.429573
  C      -0.065135     -2.975801      3.109509
  C      -1.008360     -3.103057      2.097187
  F      -0.574783     -2.933878      0.818394
  C      -2.344096     -3.425283      2.359868
  C      -3.417393     -3.605320      1.317724
  O      -4.322639     -4.400607      1.509283
  C      -3.430204     -2.688318      0.086086
  C      -3.795713     -1.312425      0.584850
  C      -5.147559     -0.966222      0.761595
  C      -5.462102      0.205466      1.442280
  N      -4.517944      0.995087      1.960897
  C      -3.207424      0.711936      1.739723
  C      -2.809139     -0.431911      1.023629
  C      -2.719745     -3.624888      3.699975
  C      -4.897425     -5.802369     12.624441
  C      -5.140798     -6.019721     11.147918
  O      -4.451373     -6.777727     10.468451
  N      -6.209961     -5.317036     10.627567
  C      -6.628228     -5.342192      9.281673
  C      -6.594539     -6.526364      8.522993
  C      -7.013953     -6.511001      7.196900
  C      -7.446646     -5.321544      6.625592
  F      -7.867276     -5.362754      5.337270
  C      -7.480741     -4.118127      7.344995
  C      -7.794285     -2.778350      6.781368
  O      -8.019602     -1.836213      7.544688
  C      -7.768631     -2.573246      5.273055
  C      -7.368618     -1.178745      4.873237
  C      -8.259662     -0.284415      4.267671
  C      -7.774924      0.960374      3.861658
  N      -6.516725      1.358921      4.055857
  C      -5.649699      0.513230      4.665672
  C      -6.048409     -0.777111      5.070300
  C      -7.081732     -4.165612      8.692025
  H     -10.706694      1.157874      5.852743
  H     -10.006255     -0.242425      6.732409
  H     -11.160269      0.858211      7.538053
  H      -8.064201      0.078645      7.591895
  H      -5.894608     -0.225128      8.197700
  H      -3.775443      0.696647      9.157591
  H      -5.685144      6.962119      8.640460
  H      -7.229597      6.081820      8.619834
  H      -7.958854      5.171722      6.504856
  H      -7.390372      3.792310      4.498830
  H      -3.721648      5.636882      7.255766
  H      -7.708006      3.657541      8.488117
  H      -2.341952     -3.854168      8.638539
  H      -4.048858     -3.300895      8.686308
  H      -3.676861     -4.994466      8.335399
  H      -1.319161     -3.838512      6.709563
  H       0.272613     -3.047365      5.231464
  H       0.969760     -2.748127      2.853767
  H      -2.450339     -2.684388     -0.405380
  H      -4.190515     -3.080843     -0.599319
  H      -5.942183     -1.625414      0.413228
  H      -6.497581      0.495465      1.619671
  H      -1.756206     -0.666717      0.880445
  H      -3.750536     -3.894540      3.914514
  H      -5.210714     -6.707467     13.165246
  H      -3.820584     -5.676646     12.790697
  H      -5.439131     -4.942860     13.040241
  H      -6.637753     -4.613101     11.221978
  H      -6.243802     -7.451263      8.974203
  H      -7.017457     -7.421325      6.597509
  H      -8.772383     -2.825139      4.891510
  H      -7.077683     -3.296666      4.822037
  H      -9.304687     -0.548540      4.104842
  H      -8.437925      1.676989      3.366679
  H      -5.328943     -1.488052      5.477113
  H      -7.095790     -3.230498      9.254955
  N      -4.462197      3.677957      2.313571
  H      -5.098073      3.844275      1.530249
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169144930671
  N      -3.164776      3.935957      5.030992
  Mo     -3.854337      2.637998      3.566108
  N      -4.366432      1.008959      4.782562
  C      -3.416794      0.240634      5.572711
  C      -2.266502      1.115773      6.043898
  N      -1.656679      1.825550      4.913112
  C      -0.946133      3.055760      5.281210
  C      -1.953069      4.051339      5.817910
  C      -0.837454      0.952510      4.054994
  C      -1.018249      1.428219      2.624809
  N      -2.440245      1.621006      2.416341
  H      -1.547062      5.076363      5.759746
  H      -2.172743      3.860467      6.883520
  H      -0.476563      3.449332      4.368933
  H      -0.145185      2.863772      6.018601
  H      -0.595791      0.702661      1.915550
  H      -0.498171      2.383367      2.452322
  H      -1.212021     -0.076364      4.138805
  H       0.218880      0.956685      4.379439
  H      -3.909652     -0.180277      6.464367
  H      -3.039141     -0.619525      4.987551
  H      -2.652986      1.855736      6.755244
  H      -1.518012      0.498284      6.575944
  C     -10.407479      0.846821      6.857558
  C      -9.292529      1.761794      7.316784
  O      -9.414157      2.989076      7.303310
  N      -8.169734      1.104806      7.764950
  C      -7.003577      1.659066      8.308080
  C      -5.906670      0.801833      8.515485
  C      -4.716755      1.291242      9.043860
  C      -4.615346      2.639296      9.369749
  F      -3.418824      3.099602      9.813994
  C      -5.685784      3.521389      9.185205
  C      -5.552755      4.986145      9.487014
  O      -4.979007      5.393786     10.481661
  C      -6.140374      5.968278      8.447510
  C      -5.871139      5.468417      7.055853
  C      -6.909102      5.016588      6.227346
  C      -6.604674      4.234082      5.115277
  N      -5.346361      3.904822      4.832666
  C      -4.327752      4.454485      5.532192
  C      -4.546412      5.259864      6.657011
  C      -6.879811      3.012101      8.653124
  C      -3.345690     -3.977082      8.162415
  C      -3.354964     -3.664321      6.683749
  O      -4.391409     -3.405176      6.067844
  N      -2.117142     -3.706726      6.081632
  C      -1.792124     -3.504843      4.726156
  C      -0.455898     -3.191292      4.421043
  C      -0.055015     -3.014263      3.102177
  C      -0.997537     -3.127254      2.087617
  F      -0.558634     -2.961067      0.810244
  C      -2.337941     -3.433664      2.346493
  C      -3.411930     -3.597354      1.302053
  O      -4.319830     -4.391811      1.484407
  C      -3.414171     -2.677272      0.072000
  C      -3.779839     -1.301242      0.570764
  C      -5.132085     -0.955512      0.745812
  C      -5.447979      0.214832      1.428140
  N      -4.504570      1.004208      1.948591
  C      -3.193825      0.722944      1.726964
  C      -2.794273     -0.419890      1.010046
  C      -2.717798     -3.635024      3.684960
  C      -4.876796     -5.765906     12.636203
  C      -5.120238     -5.987484     11.160356
  O      -4.428918     -6.745253     10.482622
  N      -6.192296     -5.290288     10.638739
  C      -6.610198     -5.322130      9.292717
  C      -6.578476     -6.510904      8.541398
  C      -6.998331     -6.503533      7.215419
  C      -7.429463     -5.316916      6.636988
  F      -7.849761     -5.365163      5.348806
  C      -7.461182     -4.108968      7.348903
  C      -7.773648     -2.772366      6.777103
  O      -7.994636     -1.824479      7.534406
  C      -7.748530     -2.576741      5.267216
  C      -7.350993     -1.183664      4.860952
  C      -8.244848     -0.290125      4.258447
  C      -7.763365      0.956250      3.853481
  N      -6.505555      1.357311      4.045882
  C      -5.635755      0.511708      4.652027
  C      -6.030896     -0.780184      5.054182
  C      -7.062063     -4.148536      8.696134
  H     -10.777196      1.198649      5.885715
  H     -10.106536     -0.205304      6.783410
  H     -11.236982      0.929602      7.574721
  H      -8.158120      0.085857      7.639776
  H      -5.993231     -0.253229      8.249643
  H      -3.857545      0.638038      9.200567
  H      -5.674072      6.941897      8.651029
  H      -7.222947      6.070365      8.623610
  H      -7.951718      5.162074      6.506821
  H      -7.382545      3.790668      4.495476
  H      -3.714734      5.624924      7.260200
  H      -7.732051      3.666331      8.496735
  H      -2.353917     -3.883238      8.624622
  H      -4.054655     -3.310084      8.668846
  H      -3.701369     -5.007690      8.315541
  H      -1.325743     -3.872993      6.697337
  H       0.277694     -3.096346      5.224692
  H       0.982925     -2.797824      2.849220
  H      -2.431565     -2.675423     -0.413975
  H      -4.171427     -3.066659     -0.618511
  H      -5.925962     -1.614889      0.396066
  H      -6.483697      0.503589      1.605874
  H      -1.741126     -0.653408      0.867064
  H      -3.751976     -3.893474      3.896708
  H      -5.184965     -6.671857     13.178563
  H      -3.800544     -5.634584     12.801900
  H      -5.422677     -4.908610     13.051192
  H      -6.620911     -4.584569     11.230356
  H      -6.229388     -7.433504      8.998508
  H      -7.003056     -7.417782      6.622014
  H      -8.751812     -2.832383      4.887074
  H      -7.055888     -3.301614      4.821110
  H      -9.290179     -0.555222      4.099237
  H      -8.429382      1.672792      3.362478
  H      -5.309432     -1.490016      5.459241
  H      -7.074647     -3.209960      9.253304
  N      -4.454337      3.684540      2.309289
  H      -5.091213      3.851995      1.527137
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169022122546
  N      -3.159990      3.930906      5.038042
  Mo     -3.843497      2.630021      3.570655
  N      -4.356815      1.003668      4.788614
  C      -3.406645      0.236371      5.578071
  C      -2.258508      1.114615      6.047430
  N      -1.650443      1.826251      4.915491
  C      -0.940590      3.057188      5.285324
  C      -1.948542      4.050702      5.822963
  C      -0.825657      0.952252      4.062539
  C      -1.009174      1.417762      2.630574
  N      -2.431486      1.605046      2.423919
  H      -1.544503      5.076051      5.761599
  H      -2.165382      3.861524      6.889396
  H      -0.471283      3.451190      4.373332
  H      -0.140326      2.863123      6.022549
  H      -0.585650      0.688502      1.926056
  H      -0.492169      2.373053      2.450617
  H      -1.194333     -0.077884      4.152615
  H       0.230410      0.965414      4.386310
  H      -3.898328     -0.181953      6.471534
  H      -3.029583     -0.625175      4.994791
  H      -2.646680      1.853588      6.758741
  H      -1.506448      0.500103      6.577083
  C     -10.451657      0.876421      6.835056
  C      -9.331722      1.780157      7.302632
  O      -9.444029      3.008380      7.294232
  N      -8.214370      1.113285      7.748493
  C      -7.043354      1.657312      8.291285
  C      -5.949716      0.793246      8.488471
  C      -4.755418      1.273249      9.015721
  C      -4.646383      2.618659      9.350020
  F      -3.445426      3.070440      9.791963
  C      -5.713245      3.507448      9.175737
  C      -5.571167      4.970723      9.482880
  O      -4.981789      5.372514     10.470615
  C      -6.149421      5.957353      8.443090
  C      -5.873312      5.457826      7.052226
  C      -6.908130      5.006152      6.219161
  C      -6.599477      4.224531      5.107517
  N      -5.339754      3.897548      4.828504
  C      -4.323183      4.445815      5.534887
  C      -4.546689      5.250069      6.659179
  C      -6.911960      3.007469      8.645501
  C      -3.354029     -4.028575      8.129943
  C      -3.350015     -3.691339      6.657414
  O      -4.378940     -3.411366      6.039622
  N      -2.110189     -3.736134      6.060960
  C      -1.780876     -3.516810      4.709861
  C      -0.447311     -3.184961      4.411316
  C      -0.046762     -2.986559      3.095656
  C      -0.985222     -3.100530      2.077415
  F      -0.546638     -2.911116      0.803001
  C      -2.320805     -3.431527      2.329803
  C      -3.386485     -3.610296      1.280372
  O      -4.303682     -4.391383      1.476707
  C      -3.400466     -2.682025      0.058152
  C      -3.766253     -1.309814      0.566895
  C      -5.118635     -0.963312      0.739426
  C      -5.435969      0.206751      1.421195
  N      -4.493741      0.994582      1.945139
  C      -3.181360      0.709491      1.732150
  C      -2.779666     -0.433720      1.016381
  C      -2.702220     -3.646744      3.665583
  C      -4.835189     -5.759407     12.640971
  C      -5.097786     -5.997122     11.171057
  O      -4.429120     -6.779067     10.497174
  N      -6.156107     -5.279860     10.649206
  C      -6.590573     -5.313357      9.308976
  C      -6.572988     -6.501817      8.556404
  C      -7.008456     -6.490261      7.235297
  C      -7.442333     -5.301752      6.661781
  F      -7.881929     -5.348637      5.380225
  C      -7.461271     -4.094363      7.375520
  C      -7.774368     -2.754263      6.811606
  O      -7.987709     -1.810191      7.576137
  C      -7.770982     -2.550638      5.302474
  C      -7.363199     -1.158443      4.898836
  C      -8.252619     -0.256134      4.302154
  C      -7.761802      0.985277      3.892821
  N      -6.497783      1.372265      4.072915
  C      -5.631451      0.517980      4.670764
  C      -6.038162     -0.767361      5.083264
  C      -7.044907     -4.137856      8.717507
  H     -10.809704      1.228750      5.859407
  H     -10.159867     -0.178479      6.764791
  H     -11.287566      0.969331      7.544000
  H      -8.208653      0.095597      7.616304
  H      -6.041907     -0.260154      8.216625
  H      -3.898131      0.615520      9.164286
  H      -5.681811      6.929617      8.649437
  H      -7.232925      6.061420      8.611724
  H      -7.951685      5.150889      6.495503
  H      -7.374685      3.782271      4.483212
  H      -3.717625      5.613893      7.266717
  H      -7.762216      3.666299      8.497640
  H      -2.364900     -3.957033      8.599385
  H      -4.056523     -3.361819      8.643363
  H      -3.723338     -5.056480      8.264291
  H      -1.322506     -3.917301      6.677180
  H       0.283418     -3.090150      5.217329
  H       0.988491     -2.751923      2.847383
  H      -2.420635     -2.672710     -0.433213
  H      -4.160630     -3.068699     -0.630829
  H      -5.912313     -1.619283      0.382940
  H      -6.472033      0.499233      1.590631
  H      -1.726388     -0.670327      0.877106
  H      -3.733582     -3.920987      3.871025
  H      -5.136082     -6.657554     13.199639
  H      -3.756233     -5.625544     12.789372
  H      -5.373458     -4.896000     13.052261
  H      -6.565534     -4.561084     11.239501
  H      -6.221216     -7.426233      9.008091
  H      -7.023902     -7.404023      6.640899
  H      -8.783611     -2.790732      4.936239
  H      -7.095285     -3.279819      4.836585
  H      -9.301391     -0.511009      4.148821
  H      -8.424781      1.708379      3.407082
  H      -5.321659     -1.481615      5.488261
  H      -7.045560     -3.199333      9.274441
  N      -4.424230      3.683577      2.309279
  H      -5.058413      3.862171      1.526765
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.168980915771
  N      -3.168968      3.941265      5.038786
  Mo     -3.853395      2.637234      3.573906
  N      -4.362072      1.008954      4.791895
  C      -3.411040      0.245897      5.584699
  C      -2.264870      1.127257      6.053128
  N      -1.657852      1.837356      4.919502
  C      -0.948808      3.069408      5.287419
  C      -1.957737      4.062394      5.824244
  C      -0.833469      0.963358      4.066389
  C      -1.017391      1.428676      2.634081
  N      -2.440141      1.614275      2.427464
  H      -1.554506      5.088110      5.762626
  H      -2.175153      3.873074      6.890522
  H      -0.480249      3.462656      4.374706
  H      -0.148197      2.876976      6.024718
  H      -0.593334      0.699623      1.929728
  H      -0.501205      2.384364      2.453853
  H      -1.202589     -0.066546      4.156635
  H       0.222868      0.976560      4.389505
  H      -3.902974     -0.172562      6.477968
  H      -3.030689     -0.615641      5.003269
  H      -2.654657      1.867069      6.762717
  H      -1.512014      0.515009      6.584322
  C     -10.378780      0.798346      6.922825
  C      -9.273431      1.728787      7.372184
  O      -9.412629      2.954371      7.359094
  N      -8.136593      1.088897      7.807804
  C      -6.970538      1.661080      8.332001
  C      -5.855661      0.822235      8.519720
  C      -4.665548      1.331390      9.028752
  C      -4.582168      2.680744      9.354597
  F      -3.385808      3.161564      9.778322
  C      -5.670181      3.544760      9.188588
  C      -5.556539      5.012848      9.484910
  O      -4.967764      5.433406     10.465030
  C      -6.156090      5.980873      8.439347
  C      -5.882660      5.471971      7.051242
  C      -6.918069      5.012542      6.223201
  C      -6.609102      4.228197      5.113345
  N      -5.349040      3.903244      4.833236
  C      -4.332805      4.456235      5.535729
  C      -4.556590      5.265364      6.656604
  C      -6.864321      3.015989      8.676562
  C      -3.412080     -4.096238      8.097403
  C      -3.397912     -3.739134      6.629416
  O      -4.423947     -3.460726      6.006060
  N      -2.152075     -3.764670      6.043491
  C      -1.813478     -3.526702      4.697690
  C      -0.480418     -3.180025      4.413475
  C      -0.070489     -2.964717      3.103204
  C      -0.999512     -3.077165      2.075839
  F      -0.552706     -2.870363      0.807061
  C      -2.333712     -3.423171      2.313936
  C      -3.389975     -3.601266      1.254848
  O      -4.301687     -4.391907      1.436391
  C      -3.401686     -2.663746      0.040271
  C      -3.771701     -1.296509      0.559286
  C      -5.124634     -0.954506      0.736323
  C      -5.443266      0.211621      1.424703
  N      -4.502061      1.000145      1.949822
  C      -3.189672      0.718604      1.734012
  C      -2.787017     -0.420952      1.012950
  C      -2.724644     -3.654091      3.644510
  C      -4.929322     -5.704227     12.680351
  C      -5.156577     -5.957373     11.207049
  O      -4.464446     -6.736743     10.554304
  N      -6.211755     -5.257305     10.656035
  C      -6.615243     -5.306599      9.307071
  C      -6.562278     -6.499797      8.563483
  C      -6.967312     -6.503562      7.232734
  C      -7.404929     -5.325437      6.640977
  F      -7.813799     -5.387566      5.349871
  C      -7.459107     -4.113832      7.345890
  C      -7.778799     -2.782092      6.766503
  O      -8.025543     -1.837672      7.520295
  C      -7.741037     -2.586672      5.257477
  C      -7.342870     -1.191308      4.854776
  C      -8.230031     -0.306018      4.230006
  C      -7.746714      0.939561      3.824114
  N      -6.493020      1.345330      4.032580
  C      -5.629175      0.507869      4.657316
  C      -6.027960     -0.780699      5.068369
  C      -7.073714     -4.142190      8.697351
  H     -10.754505      1.136005      5.948660
  H     -10.065880     -0.250717      6.856289
  H     -11.208950      0.878203      7.640084
  H      -8.110007      0.070782      7.682048
  H      -5.928137     -0.234535      8.254599
  H      -3.792032      0.693748      9.170088
  H      -5.698787      6.960565      8.633288
  H      -7.239576      6.073131      8.614693
  H      -7.961510      5.155458      6.500745
  H      -7.384646      3.781561      4.492657
  H      -3.727566      5.634953      7.260701
  H      -7.730611      3.655239      8.536211
  H      -2.427425     -4.024625      8.576548
  H      -4.123512     -3.440928      8.613539
  H      -3.776025     -5.128328      8.215692
  H      -1.368176     -3.946839      6.664106
  H       0.242627     -3.086663      5.226619
  H       0.964863     -2.718920      2.865928
  H      -2.420347     -2.648106     -0.447953
  H      -4.158933     -3.046577     -0.654098
  H      -5.917401     -1.610501      0.377896
  H      -6.479877      0.500812      1.597396
  H      -1.733408     -0.654298      0.870623
  H      -3.755131     -3.938998      3.838359
  H      -5.236077     -6.599450     13.240539
  H      -3.855102     -5.560515     12.851575
  H      -5.483650     -4.841261     13.070846
  H      -6.643608     -4.539430     11.231189
  H      -6.207105     -7.415743      9.029484
  H      -6.956295     -7.421477      6.644696
  H      -8.740588     -2.843945      4.867735
  H      -7.043776     -3.308763      4.813769
  H      -9.271037     -0.576808      4.053112
  H      -8.407431      1.650165      3.317382
  H      -5.311101     -1.483225      5.493087
  H      -7.102026     -3.200268      9.247944
  N      -4.437876      3.688772      2.312333
  H      -5.073209      3.864940      1.530148
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.168915333898
  N      -3.170728      3.943037      5.032181
  Mo     -3.861234      2.643179      3.569611
  N      -4.362707      1.012499      4.788283
  C      -3.408635      0.247715      5.576504
  C      -2.259040      1.126555      6.042652
  N      -1.655937      1.837354      4.908690
  C      -0.947895      3.069877      5.274072
  C      -1.956356      4.062207      5.814641
  C      -0.837416      0.966504      4.047235
  C      -1.025400      1.441554      2.617494
  N      -2.448955      1.630086      2.414612
  H      -1.553949      5.088683      5.755187
  H      -2.171363      3.870334      6.881097
  H      -0.482670      3.464967      4.360150
  H      -0.143781      2.880384      6.008712
  H      -0.603582      0.717095      1.906615
  H      -0.508709      2.398249      2.442840
  H      -1.208354     -0.063803      4.132549
  H       0.220268      0.974148      4.367420
  H      -3.897419     -0.174000      6.470040
  H      -3.030295     -0.611809      4.991127
  H      -2.644827      1.866053      6.754915
  H      -1.506487      0.511707      6.572061
  C     -10.393005      0.843832      6.840071
  C      -9.285019      1.761047      7.312041
  O      -9.421671      2.986755      7.330164
  N      -8.152863      1.106448      7.739920
  C      -6.987776      1.660246      8.286235
  C      -5.885213      0.806541      8.476776
  C      -4.696374      1.294406      9.008972
  C      -4.600383      2.638421      9.352240
  F      -3.403695      3.099230      9.795429
  C      -5.675512      3.517578      9.181863
  C      -5.545057      4.980816      9.490610
  O      -4.978370      5.385534     10.490477
  C      -6.142488      5.964693      8.458735
  C      -5.875863      5.470141      7.064679
  C      -6.914806      5.016016      6.238760
  C      -6.611104      4.235092      5.125344
  N      -5.352971      3.907948      4.839847
  C      -4.334180      4.459235      5.536745
  C      -4.551810      5.264511      6.662141
  C      -6.869649      3.009052      8.649269
  C      -3.312620     -4.017890      8.153042
  C      -3.331265     -3.690439      6.677767
  O      -4.371118     -3.418136      6.072854
  N      -2.097548     -3.731598      6.066809
  C      -1.780390     -3.515915      4.711295
  C      -0.448274     -3.188571      4.403115
  C      -0.054630     -2.997409      3.084036
  C      -1.000451     -3.110639      2.072652
  F      -0.569132     -2.928292      0.794921
  C      -2.337314     -3.429736      2.334657
  C      -3.416256     -3.585522      1.293923
  O      -4.306107     -4.404044      1.458476
  C      -3.417877     -2.664659      0.064340
  C      -3.787332     -1.290316      0.564772
  C      -5.140006     -0.949440      0.745865
  C      -5.456614      0.217745      1.433592
  N      -4.513448      1.008393      1.952654
  C      -3.203264      0.731783      1.725126
  C      -2.803131     -0.406956      1.002505
  C      -2.709271     -3.646710      3.672896
  C      -4.938226     -5.772060     12.680704
  C      -5.167369     -5.994632     11.202743
  O      -4.473486     -6.757567     10.533762
  N      -6.230313     -5.292486     10.668673
  C      -6.634115     -5.323810      9.318463
  C      -6.595760     -6.512742      8.567519
  C      -7.000431     -6.504697      7.236790
  C      -7.423349     -5.317540      6.653427
  F      -7.828250     -5.364845      5.360355
  C      -7.461799     -4.109532      7.364909
  C      -7.770816     -2.773612      6.789293
  O      -7.995276     -1.824718      7.544023
  C      -7.737669     -2.581342      5.279072
  C      -7.341230     -1.189075      4.868242
  C      -8.234375     -0.301745      4.255347
  C      -7.753868      0.942441      3.842677
  N      -6.498459      1.348284      4.039890
  C      -5.629575      0.509524      4.656703
  C      -6.022617     -0.781643      5.063586
  C      -7.077529     -4.149398      8.716644
  H     -10.773831      1.213097      5.879034
  H     -10.080977     -0.202987      6.740145
  H     -11.218237      0.901196      7.564490
  H      -8.131964      0.090731      7.593009
  H      -5.967140     -0.244728      8.196112
  H      -3.833285      0.643576      9.153817
  H      -5.680119      6.939693      8.664385
  H      -7.224995      6.060257      8.639230
  H      -7.957056      5.158378      6.521189
  H      -7.389364      3.790623      4.506952
  H      -3.719334      5.630413      7.263681
  H      -7.724808      3.661736      8.502449
  H      -2.315050     -3.944181      8.607360
  H      -4.006822     -3.345400      8.673115
  H      -3.682862     -5.044399      8.299145
  H      -1.302445     -3.904534      6.675843
  H       0.287852     -3.093162      5.204499
  H       0.979868     -2.768392      2.828604
  H      -2.434192     -2.659225     -0.419683
  H      -4.172719     -3.055097     -0.628199
  H      -5.933167     -1.611035      0.398696
  H      -6.492529      0.502137      1.617636
  H      -1.750012     -0.636646      0.854401
  H      -3.740396     -3.915509      3.886767
  H      -5.250936     -6.677849     13.220681
  H      -3.863682     -5.640015     12.856620
  H      -5.488522     -4.914610     13.089979
  H      -6.661190     -4.583732     11.254615
  H      -6.253106     -7.435813      9.028488
  H      -6.999861     -7.419017      6.643505
  H      -8.738383     -2.840257      4.894900
  H      -7.041468     -3.306393      4.839135
  H      -9.278205     -0.570648      4.092555
  H      -8.418602      1.653190      3.341739
  H      -5.300618     -1.488138      5.473683
  H      -7.095834     -3.210743      9.273801
  N      -4.466764      3.688761      2.314658
  H      -5.108294      3.857326      1.536811
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169097694840
  N      -3.172243      3.943886      5.012149
  Mo     -3.855793      2.633297      3.554911
  N      -4.358599      1.011287      4.784172
  C      -3.405683      0.248797      5.575577
  C      -2.258080      1.131101      6.040664
  N      -1.653294      1.839719      4.906063
  C      -0.949306      3.075772      5.268312
  C      -1.961453      4.069611      5.798740
  C      -0.828628      0.966870      4.052826
  C      -1.013386      1.432505      2.620132
  N      -2.436720      1.614654      2.412190
  H      -1.560186      5.096129      5.734404
  H      -2.180536      3.884032      6.865401
  H      -0.480780      3.466413      4.354275
  H      -0.148235      2.891312      6.007431
  H      -0.587078      0.704971      1.915266
  H      -0.499444      2.389750      2.440930
  H      -1.196458     -0.063889      4.142917
  H       0.227892      0.980260      4.376336
  H      -3.895513     -0.168195      6.470832
  H      -3.027015     -0.613643      4.994496
  H      -2.646778      1.872190      6.749579
  H      -1.505402      0.519535      6.573471
  C     -10.396465      0.816647      6.912617
  C      -9.290059      1.748926      7.357402
  O      -9.426699      2.974583      7.335000
  N      -8.156403      1.109253      7.802872
  C      -6.991342      1.681073      8.329962
  C      -5.884236      0.836946      8.537037
  C      -4.694760      1.343483      9.049841
  C      -4.604109      2.695800      9.360712
  F      -3.408439      3.172635      9.790042
  C      -5.684562      3.565312      9.175699
  C      -5.562604      5.034880      9.458658
  O      -4.985974      5.460037     10.444162
  C      -6.159123      5.998396      8.406977
  C      -5.886592      5.482174      7.021698
  C      -6.922197      5.017001      6.197409
  C      -6.613394      4.226944      5.091771
  N      -5.353394      3.902130      4.811839
  C      -4.337512      4.461304      5.508202
  C      -4.560666      5.275191      6.626091
  C      -6.878086      3.039060      8.659278
  C      -3.365359     -4.009828      8.148730
  C      -3.361035     -3.683643      6.673314
  O      -4.391181     -3.414058      6.051707
  N      -2.119016     -3.726473      6.080230
  C      -1.785481     -3.514349      4.728546
  C      -0.450500     -3.185678      4.434353
  C      -0.042232     -2.999402      3.119088
  C      -0.976100     -3.119083      2.097277
  F      -0.529412     -2.944618      0.823676
  C      -2.314962     -3.440817      2.345436
  C      -3.379611     -3.614459      1.293104
  O      -4.285607     -4.411742      1.473186
  C      -3.385314     -2.689848      0.066862
  C      -3.758905     -1.316748      0.568333
  C      -5.113014     -0.978051      0.742203
  C      -5.435518      0.191578      1.422757
  N      -4.496949      0.986410      1.943501
  C      -3.184579      0.710900      1.724730
  C      -2.778267     -0.430538      1.009210
  C      -2.702272     -3.650342      3.680572
  C      -4.889769     -5.848016     12.622199
  C      -5.143583     -6.060220     11.146722
  O      -4.472659     -6.832293     10.464687
  N      -6.200690     -5.335881     10.630929
  C      -6.625072     -5.350239      9.286920
  C      -6.610706     -6.531586      8.523150
  C      -7.035659     -6.504848      7.198961
  C      -7.456101     -5.307655      6.634616
  F      -7.882983     -5.338109      5.348133
  C      -7.471576     -4.106972      7.359308
  C      -7.774579     -2.761299      6.803437
  O      -7.979298     -1.819352      7.572520
  C      -7.764489     -2.551286      5.295604
  C      -7.359707     -1.158405      4.894342
  C      -8.252080     -0.256444      4.301687
  C      -7.763942      0.985751      3.891642
  N      -6.500428      1.374529      4.070418
  C      -5.631585      0.521303      4.666927
  C      -6.034521     -0.766132      5.075875
  C      -7.065859     -4.165284      8.704020
  H     -10.774773      1.153464      5.938870
  H     -10.083963     -0.232768      6.847898
  H     -11.224011      0.897651      7.632256
  H      -8.133887      0.089616      7.686836
  H      -5.962503     -0.221741      8.283297
  H      -3.827635      0.700653      9.205925
  H      -5.699983      6.978091      8.597029
  H      -7.242374      6.094334      8.582116
  H      -7.965636      5.160522      6.474871
  H      -7.388907      3.775137      4.474918
  H      -3.731114      5.649427      7.226577
  H      -7.738009      3.683272      8.503131
  H      -2.375558     -3.935494      8.618534
  H      -4.067791     -3.337638      8.657065
  H      -3.737220     -5.036165      8.290072
  H      -1.332230     -3.898988      6.700021
  H       0.276182     -3.085701      5.243641
  H       0.995001     -2.770438      2.874358
  H      -2.402084     -2.680949     -0.417669
  H      -4.139398     -3.081116     -0.626086
  H      -5.903276     -1.641220      0.391435
  H      -6.472920      0.475945      1.597297
  H      -1.723947     -0.658343      0.866026
  H      -3.735087     -3.921603      3.883615
  H      -5.208475     -6.750956     13.163312
  H      -3.810751     -5.732924     12.782452
  H      -5.420385     -4.983866     13.042659
  H      -6.612062     -4.624575     11.228099
  H      -6.270108     -7.462917      8.968817
  H      -7.053287     -7.412495      6.595768
  H      -8.774356     -2.794813      4.924975
  H      -7.083583     -3.278019      4.834568
  H      -9.300962     -0.512799      4.151481
  H      -8.427729      1.707572      3.405394
  H      -5.315105     -1.482279      5.472802
  H      -7.065661     -3.232461      9.270945
  N      -4.455130      3.671819      2.290657
  H      -5.094238      3.837033      1.509756
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.168867872279
  N      -3.161444      3.924753      5.058020
  Mo     -3.852149      2.632459      3.586723
  N      -4.358121      0.999572      4.799769
  C      -3.406870      0.230311      5.585757
  C      -2.257391      1.106188      6.055638
  N      -1.652114      1.820559      4.924436
  C      -0.941397      3.049776      5.295782
  C      -1.947716      4.040843      5.839873
  C      -0.832080      0.950688      4.063636
  C      -1.018105      1.426691      2.635192
  N      -2.440462      1.616336      2.431817
  H      -1.543926      5.066446      5.782381
  H      -2.161918      3.846801      6.905974
  H      -0.474781      3.447229      4.383944
  H      -0.138769      2.854185      6.030116
  H      -0.596161      0.702566      1.924478
  H      -0.500856      2.382984      2.461635
  H      -1.203116     -0.078967      4.147931
  H       0.224906      0.958755      4.384674
  H      -3.897413     -0.192682      6.477695
  H      -3.029807     -0.628622      4.998092
  H      -2.643211      1.843253      6.770271
  H      -1.504863      0.489205      6.581816
  C     -10.440322      0.889511      6.795376
  C      -9.321325      1.784678      7.281573
  O      -9.430688      3.013027      7.287402
  N      -8.206923      1.109872      7.723313
  C      -7.038092      1.645037      8.279359
  C      -5.947946      0.776109      8.474059
  C      -4.755768      1.247304      9.013952
  C      -4.645277      2.588881      9.363051
  F      -3.446542      3.032636      9.818732
  C      -5.708912      3.482148      9.191788
  C      -5.565524      4.941279      9.516716
  O      -4.972295      5.330409     10.507333
  C      -6.134194      5.940765      8.483968
  C      -5.863318      5.449113      7.089398
  C      -6.901994      5.007168      6.255939
  C      -6.599470      4.229922      5.139693
  N      -5.341896      3.898243      4.856269
  C      -4.321377      4.439753      5.561924
  C      -4.538534      5.238534      6.691333
  C      -6.905417      2.990931      8.648443
  C      -3.370071     -4.074934      8.079461
  C      -3.362935     -3.721562      6.610446
  O      -4.391115     -3.438062      5.992740
  N      -2.122000     -3.758305      6.016177
  C      -1.790509     -3.522906      4.668053
  C      -0.457582     -3.183856      4.375434
  C      -0.054985     -2.972793      3.062135
  C      -0.991207     -3.080361      2.041205
  F      -0.550329     -2.880608      0.769137
  C      -2.326234     -3.418151      2.287829
  C      -3.387682     -3.596773      1.234130
  O      -4.309751     -4.371554      1.431852
  C      -3.411814     -2.650000      0.026284
  C      -3.777093     -1.285655      0.555934
  C      -5.129612     -0.945060      0.740205
  C      -5.446507      0.217910      1.433913
  N      -4.503437      1.004112      1.958610
  C      -3.191036      0.724552      1.736319
  C      -2.790237     -0.411823      1.009137
  C      -2.709539     -3.645703      3.620821
  C      -4.875083     -5.654196     12.706391
  C      -5.116773     -5.914980     11.236757
  O      -4.426233     -6.692384     10.579961
  N      -6.180833     -5.222468     10.693656
  C      -6.595948     -5.280174      9.348200
  C      -6.553837     -6.479075      8.613649
  C      -6.969215     -6.492008      7.286214
  C      -7.407268     -5.316892      6.688931
  F      -7.826004     -5.387828      5.401496
  C      -7.450385     -4.099487      7.384601
  C      -7.767908     -2.770574      6.796845
  O      -7.999831     -1.816979      7.544353
  C      -7.738277     -2.587429      5.285305
  C      -7.340572     -1.195461      4.873093
  C      -8.229190     -0.309114      4.251706
  C      -7.744730      0.933558      3.838532
  N      -6.489472      1.337884      4.041268
  C      -5.625321      0.499963      4.665071
  C      -6.023632     -0.787611      5.077488
  C      -7.055048     -4.118924      8.733304
  H     -10.793042      1.257307      5.823461
  H     -10.149905     -0.164735      6.711026
  H     -11.279271      0.973378      7.501795
  H      -8.202424      0.093815      7.577440
  H      -6.041315     -0.273980      8.190145
  H      -3.901503      0.585453      9.161437
  H      -5.658446      6.907582      8.697531
  H      -7.216627      6.052939      8.654106
  H      -7.944336      5.155656      6.535140
  H      -7.378107      3.795370      4.514337
  H      -3.706180      5.596751      7.297736
  H      -7.753040      3.653582      8.502165
  H      -2.381179     -4.014991      8.550293
  H      -4.068390     -3.409327      8.599657
  H      -3.746834     -5.101552      8.202186
  H      -1.335049     -3.943781      6.632063
  H       0.271301     -3.094621      5.183664
  H       0.980423     -2.734385      2.817700
  H      -2.434946     -2.632679     -0.470695
  H      -4.175160     -3.028546     -0.663712
  H      -5.923424     -1.599707      0.381569
  H      -6.482508      0.505428      1.612672
  H      -1.736995     -0.644602      0.862046
  H      -3.740182     -3.925494      3.822028
  H      -5.168668     -6.550063     13.272633
  H      -3.800213     -5.501959     12.866037
  H      -5.431575     -4.794492     13.100468
  H      -6.607593     -4.501276     11.268788
  H      -6.198714     -7.392615      9.084249
  H      -6.964609     -7.414468      6.705198
  H      -8.739864     -2.846767      4.901925
  H      -7.042765     -3.313252      4.844027
  H      -9.272183     -0.577300      4.082380
  H      -8.406232      1.643885      3.332261
  H      -5.306175     -1.490257      5.501258
  H      -7.074327     -3.172612      9.276347
  N      -4.440344      3.690109      2.332610
  H      -5.079675      3.872439      1.555089
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169210533165
  N      -3.171762      3.941629      5.030798
  Mo     -3.858814      2.637482      3.568705
  N      -4.357251      1.009548      4.791989
  C      -3.402484      0.246469      5.580280
  C      -2.255085      1.128403      6.045315
  N      -1.653405      1.840139      4.910686
  C      -0.947969      3.074595      5.275398
  C      -1.958561      4.065473      5.813315
  C      -0.830792      0.969723      4.052897
  C      -1.019381      1.439327      2.622256
  N      -2.443065      1.622060      2.418717
  H      -1.558168      5.092349      5.751120
  H      -2.173426      3.875904      6.880130
  H      -0.482506      3.468773      4.361408
  H      -0.144682      2.886777      6.011179
  H      -0.594894      0.713878      1.914291
  H      -0.505966      2.397027      2.444413
  H      -1.198325     -0.061133      4.141272
  H       0.226522      0.982635      4.373362
  H      -3.890554     -0.173698      6.474962
  H      -3.023583     -0.613989      4.996358
  H      -2.642805      1.867318      6.757052
  H      -1.500317      0.516172      6.574124
  C     -10.395522      0.837284      6.861814
  C      -9.286427      1.756828      7.325268
  O      -9.416023      2.983397      7.318251
  N      -8.158744      1.105135      7.767954
  C      -6.993466      1.664242      8.307808
  C      -5.889871      0.813195      8.505634
  C      -4.700040      1.308131      9.029020
  C      -4.605526      2.655625      9.359367
  F      -3.408938      3.122268      9.797336
  C      -5.682554      3.531619      9.183990
  C      -5.555884      4.997356      9.484807
  O      -4.975905      5.409304     10.473943
  C      -6.149466      5.974258      8.444039
  C      -5.879794      5.470592      7.053585
  C      -6.917487      5.013022      6.227536
  C      -6.611964      4.228755      5.116895
  N      -5.352928      3.902994      4.833353
  C      -4.334813      4.456468      5.531848
  C      -4.554881      5.264400      6.654464
  C      -6.876562      3.016795      8.657386
  C      -3.367613     -4.068839      8.112414
  C      -3.363228     -3.720343      6.642226
  O      -4.393124     -3.439882      6.025432
  N      -2.121962     -3.755104      6.047423
  C      -1.790957     -3.523406      4.698327
  C      -0.458633     -3.182142      4.405605
  C      -0.055071     -2.974424      3.092021
  C      -0.990341     -3.087607      2.070700
  F      -0.549869     -2.888416      0.798513
  C      -2.325143     -3.425864      2.317424
  C      -3.388972     -3.597320      1.264576
  O      -4.291690     -4.399716      1.439373
  C      -3.397751     -2.664717      0.045276
  C      -3.769906     -1.295902      0.558150
  C      -5.123582     -0.958363      0.738162
  C      -5.444309      0.206671      1.427228
  N      -4.504179      0.998122      1.949981
  C      -3.191789      0.722818      1.728013
  C      -2.787290     -0.414869      1.005353
  C      -2.708727     -3.652475      3.650650
  C      -4.917614     -5.758347     12.681598
  C      -5.157618     -5.996588     11.207828
  O      -4.477146     -6.776622     10.544230
  N      -6.212035     -5.284328     10.670579
  C      -6.624293     -5.320936      9.323469
  C      -6.594632     -6.512216      8.575751
  C      -7.007242     -6.505741      7.247377
  C      -7.429936     -5.318957      6.662484
  F      -7.845973     -5.370201      5.373178
  C      -7.460857     -4.108904      7.371307
  C      -7.766883     -2.771610      6.796784
  O      -7.992026     -1.824228      7.553541
  C      -7.741249     -2.576080      5.287111
  C      -7.342539     -1.182810      4.879970
  C      -8.234406     -0.292127      4.269671
  C      -7.751498      0.951993      3.859200
  N      -6.493866      1.352750      4.052980
  C      -5.625735      0.510467      4.665553
  C      -6.023145     -0.778277      5.076151
  C      -7.068141     -4.147258      8.720563
  H     -10.763541      1.186789      5.888709
  H     -10.089348     -0.213324      6.788149
  H     -11.228615      0.916443      7.575504
  H      -8.140270      0.087335      7.637171
  H      -5.970946     -0.241577      8.236259
  H      -3.835296      0.660330      9.177721
  H      -5.687011      6.950505      8.643258
  H      -7.232357      6.071771      8.620611
  H      -7.960148      5.156221      6.507977
  H      -7.389313      3.782356      4.498376
  H      -3.723751      5.633238      7.256094
  H      -7.733955      3.666013      8.508333
  H      -2.377394     -4.006951      8.582101
  H      -4.065949     -3.401407      8.631782
  H      -3.744212     -5.095289      8.238795
  H      -1.334338     -3.936341      6.663638
  H       0.269139     -3.087671      5.214465
  H       0.979745     -2.733635      2.847947
  H      -2.415068     -2.651337     -0.440575
  H      -4.152929     -3.051052     -0.649337
  H      -5.914895     -1.618661      0.384418
  H      -6.481321      0.490799      1.605273
  H      -1.733289     -0.643815      0.859601
  H      -3.739302     -3.932438      3.851996
  H      -5.230349     -6.655739     13.235142
  H      -3.840986     -5.628370     12.847703
  H      -5.460396     -4.893351     13.084005
  H      -6.631531     -4.565258     11.252981
  H      -6.251819     -7.435171      9.037013
  H      -7.013511     -7.421765      6.656487
  H      -8.744738     -2.830790      4.906356
  H      -7.049165     -3.300886      4.839616
  H      -9.279108     -0.557912      4.107463
  H      -8.415610      1.665948      3.361806
  H      -5.303066     -1.485609      5.487472
  H      -7.079182     -3.206966      9.274689
  N      -4.456344      3.683700      2.309609
  H      -5.097671      3.856307      1.531871
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169223288574
  N      -3.179012      3.939518      5.027938
  Mo     -3.867925      2.630668      3.570777
  N      -4.354000      1.004342      4.801256
  C      -3.397744      0.243176      5.589496
  C      -2.250511      1.126965      6.052204
  N      -1.652671      1.839677      4.916961
  C      -0.952424      3.077508      5.278358
  C      -1.966496      4.067583      5.811303
  C      -0.829567      0.973521      4.056368
  C      -1.019334      1.448167      2.627137
  N      -2.443810      1.624855      2.422876
  H      -1.568168      5.095218      5.747428
  H      -2.183068      3.880317      6.878216
  H      -0.487049      3.470437      4.363773
  H      -0.149096      2.895950      6.015840
  H      -0.590948      0.727529      1.916569
  H      -0.510063      2.408878      2.453668
  H      -1.195817     -0.058204      4.140936
  H       0.228151      0.986190      4.376087
  H      -3.884584     -0.176275      6.485275
  H      -3.018853     -0.617701      5.006171
  H      -2.638139      1.865454      6.764553
  H      -1.494293      0.515839      6.580496
  C     -10.396423      0.833822      6.880813
  C      -9.289420      1.759344      7.337596
  O      -9.425047      2.985254      7.329656
  N      -8.157235      1.113474      7.777562
  C      -6.992778      1.678385      8.313485
  C      -5.886215      0.831476      8.511561
  C      -4.697357      1.331108      9.032681
  C      -4.606415      2.679699      9.359425
  F      -3.410886      3.151005      9.795013
  C      -5.686143      3.551985      9.182825
  C      -5.562950      5.018932      9.478900
  O      -4.985355      5.435366     10.467535
  C      -6.154634      5.991376      8.432712
  C      -5.886014      5.480110      7.044946
  C      -6.924299      5.016676      6.223063
  C      -6.619504      4.224681      5.117817
  N      -5.360619      3.897151      4.835705
  C      -4.341986      4.456802      5.528003
  C      -4.561399      5.272156      6.645487
  C      -6.879543      3.032107      8.659616
  C      -3.392494     -4.086978      8.076816
  C      -3.376785     -3.736964      6.606926
  O      -4.402015     -3.454944      5.982575
  N      -2.130756     -3.771192      6.021978
  C      -1.788448     -3.536085      4.676106
  C      -0.453978     -3.193433      4.395787
  C      -0.038779     -2.983882      3.086055
  C      -0.965192     -3.094966      2.056532
  F      -0.512805     -2.896774      0.788366
  C      -2.302495     -3.432397      2.291084
  C      -3.357797     -3.601903      1.229108
  O      -4.256071     -4.411629      1.391163
  C      -3.368584     -2.654858      0.020631
  C      -3.750406     -1.293683      0.547207
  C      -5.106384     -0.969005      0.732920
  C      -5.435155      0.188686      1.430591
  N      -4.500482      0.984725      1.956120
  C      -3.186443      0.722359      1.728958
  C      -2.774399     -0.407076      0.997813
  C      -2.697121     -3.663732      3.620195
  C      -4.918242     -5.777634     12.691291
  C      -5.162425     -6.010247     11.217244
  O      -4.487863     -6.792093     10.550055
  N      -6.214960     -5.291513     10.684496
  C      -6.630009     -5.322937      9.338195
  C      -6.606947     -6.512684      8.587744
  C      -7.021428     -6.501531      7.260017
  C      -7.440031     -5.311734      6.678720
  F      -7.856327     -5.357638      5.389297
  C      -7.464797     -4.103252      7.390236
  C      -7.768283     -2.764453      6.818158
  O      -7.977798     -1.814332      7.576103
  C      -7.747743     -2.570243      5.308389
  C      -7.344815     -1.179723      4.897011
  C      -8.233035     -0.289046      4.281212
  C      -7.745603      0.951248      3.864412
  N      -6.487035      1.348485      4.058771
  C      -5.622398      0.506290      4.676713
  C      -6.024163     -0.779161      5.092524
  C      -7.069797     -4.145914      8.738720
  H     -10.771137      1.180728      5.909265
  H     -10.085712     -0.215470      6.806728
  H     -11.226024      0.909688      7.598778
  H      -8.135102      0.095303      7.649247
  H      -5.964887     -0.224037      8.244959
  H      -3.830735      0.686139      9.182494
  H      -5.690530      6.967841      8.627209
  H      -7.237278      6.091751      8.609313
  H      -7.966739      5.160690      6.503800
  H      -7.397481      3.773437      4.503613
  H      -3.729796      5.646521      7.243044
  H      -7.739030      3.678440      8.510306
  H      -2.404199     -4.036030      8.552181
  H      -4.086665     -3.412826      8.593361
  H      -3.781285     -5.109222      8.199977
  H      -1.348174     -3.953268      6.644319
  H       0.266663     -3.100405      5.211211
  H       0.998262     -2.743508      2.851459
  H      -2.384849     -2.630981     -0.462557
  H      -4.119387     -3.038051     -0.680407
  H      -5.892949     -1.633926      0.377200
  H      -6.474147      0.462205      1.613861
  H      -1.719088     -0.625248      0.846276
  H      -3.729144     -3.945213      3.812324
  H      -5.247979     -6.669655     13.243827
  H      -3.839610     -5.667890     12.857954
  H      -5.445550     -4.903334     13.094380
  H      -6.629071     -4.571371     11.269287
  H      -6.267381     -7.438071      9.046362
  H      -7.032071     -7.416016      6.666932
  H      -8.753484     -2.821880      4.931816
  H      -7.059953     -3.298671      4.860184
  H      -9.278393     -0.552302      4.119096
  H      -8.406199      1.664591      3.361597
  H      -5.306226     -1.488184      5.504958
  H      -7.076783     -3.206957      9.295282
  N      -4.477848      3.668814      2.311218
  H      -5.122993      3.836861      1.535794
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169239556040
  N      -3.185351      3.936292      5.026011
  Mo     -3.876643      2.623764      3.572432
  N      -4.347921      0.997309      4.808279
  C      -3.388429      0.238716      5.594750
  C      -2.241994      1.125543      6.053914
  N      -1.650360      1.840671      4.917338
  C      -0.955076      3.081758      5.275981
  C      -1.972175      4.069239      5.807576
  C      -0.826706      0.979518      4.053057
  C      -1.020835      1.458050      2.625598
  N      -2.446491      1.627380      2.423626
  H      -1.577022      5.097984      5.741856
  H      -2.187585      3.883054      6.874932
  H      -0.491857      3.474877      4.360430
  H      -0.150389      2.905190      6.013274
  H      -0.589467      0.742101      1.912158
  H      -0.516855      2.421982      2.454751
  H      -1.189913     -0.053486      4.135096
  H       0.231865      0.994142      4.370085
  H      -3.872363     -0.180748      6.492162
  H      -3.009446     -0.621994      5.011278
  H      -2.629473      1.862652      6.767858
  H      -1.482367      0.516359      6.579620
  C     -10.385158      0.835476      6.875578
  C      -9.281494      1.763111      7.336061
  O      -9.416324      2.989044      7.319495
  N      -8.152601      1.119461      7.787355
  C      -6.991085      1.687181      8.326749
  C      -5.885975      0.841007      8.535501
  C      -4.699414      1.343144      9.059336
  C      -4.609404      2.693700      9.378107
  F      -3.415902      3.167095      9.817055
  C      -5.687915      3.565331      9.191369
  C      -5.565021      5.034083      9.479142
  O      -4.991693      5.456100     10.467825
  C      -6.156742      6.000898      8.427585
  C      -5.889716      5.482241      7.042251
  C      -6.929231      5.013268      6.225038
  C      -6.625853      4.216134      5.123154
  N      -5.367169      3.888688      4.840270
  C      -4.347429      4.453638      5.527034
  C      -4.565624      5.274297      6.640896
  C      -6.879175      3.042872      8.665772
  C      -3.421257     -4.130761      8.031789
  C      -3.394580     -3.768506      6.565047
  O      -4.415852     -3.485939      5.934372
  N      -2.143556     -3.792104      5.990336
  C      -1.791719     -3.543305      4.649285
  C      -0.458595     -3.184758      4.382761
  C      -0.034738     -2.961003      3.078069
  C      -0.951407     -3.074083      2.040068
  F      -0.491530     -2.860823      0.777027
  C      -2.286637     -3.427938      2.261016
  C      -3.331032     -3.600614      1.189051
  O      -4.220746     -4.422396      1.336606
  C      -3.344255     -2.641393     -0.009519
  C      -3.734968     -1.287877      0.530034
  C      -5.092884     -0.975581      0.722317
  C      -5.428748      0.174107      1.429795
  N      -4.498893      0.973479      1.958541
  C      -3.183149      0.723069      1.726345
  C      -2.764431     -0.397680      0.985717
  C      -2.690076     -3.672959      3.584921
  C      -4.931164     -5.776883     12.718780
  C      -5.176379     -6.013731     11.245560
  O      -4.508775     -6.804611     10.582085
  N      -6.221883     -5.287389     10.709029
  C      -6.636634     -5.320096      9.362940
  C      -6.618240     -6.511336      8.614586
  C      -7.031332     -6.500533      7.286437
  C      -7.444209     -5.310057      6.702465
  F      -7.859669     -5.356793      5.412866
  C      -7.464406     -4.100139      7.411879
  C      -7.762360     -2.761020      6.837514
  O      -7.967823     -1.808668      7.593892
  C      -7.746728     -2.570882      5.327380
  C      -7.341240     -1.182709      4.910761
  C      -8.226286     -0.294218      4.286940
  C      -7.735656      0.942671      3.863588
  N      -6.477035      1.338484      4.060182
  C      -5.615483      0.498546      4.685542
  C      -6.020448     -0.783585      5.107837
  C      -7.071002     -4.142308      8.760875
  H     -10.751026      1.176053      5.898446
  H     -10.074684     -0.214527      6.811119
  H     -11.221104      0.916800      7.585536
  H      -8.129994      0.100422      7.665428
  H      -5.964085     -0.216070      8.274971
  H      -3.833869      0.698741      9.217525
  H      -5.692294      6.978296      8.616494
  H      -7.239224      6.102600      8.604460
  H      -7.971231      5.157163      6.507463
  H      -7.404733      3.761044      4.512891
  H      -3.733276      5.653710      7.234213
  H      -7.737664      3.688703      8.508573
  H      -2.435931     -4.089475      8.514034
  H      -4.115077     -3.457436      8.549795
  H      -3.816776     -5.151599      8.144095
  H      -1.365178     -3.974981      6.617650
  H       0.254118     -3.090070      5.204925
  H       1.001573     -2.707759      2.853932
  H      -2.359272     -2.606793     -0.489694
  H      -4.090715     -3.021972     -0.716614
  H      -5.875237     -1.644221      0.364274
  H      -6.469427      0.437893      1.618081
  H      -1.708005     -0.606652      0.828847
  H      -3.720708     -3.966576      3.766256
  H      -5.276419     -6.660146     13.275929
  H      -3.851228     -5.683437     12.886701
  H      -5.445138     -4.891924     13.115781
  H      -6.629940     -4.561346     11.290833
  H      -6.283007     -7.437351      9.075070
  H      -7.045353     -7.415993      6.694901
  H      -8.754195     -2.821159      4.954441
  H      -7.062007     -3.302047      4.878966
  H      -9.271593     -0.556725      4.123260
  H      -8.393217      1.653927      3.353937
  H      -5.304428     -1.492111      5.524627
  H      -7.074764     -3.202381      9.315830
  N      -4.496299      3.657379      2.313792
  H      -5.145898      3.824404      1.541855
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169265233191
  N      -3.191356      3.940714      5.020013
  Mo     -3.883378      2.622803      3.571191
  N      -4.332296      0.995915      4.813983
  C      -3.365114      0.241890      5.594729
  C      -2.220876      1.135284      6.046731
  N      -1.641455      1.854820      4.906628
  C      -0.953577      3.101144      5.261107
  C      -1.975406      4.082290      5.795639
  C      -0.817018      1.000179      4.036914
  C      -1.022381      1.478922      2.611165
  N      -2.450382      1.636841      2.416801
  H      -1.587291      5.113503      5.727151
  H      -2.184975      3.895893      6.864174
  H      -0.496563      3.496391      4.343423
  H      -0.144824      2.931069      5.995496
  H      -0.588934      0.767363      1.894722
  H      -0.526910      2.446976      2.438937
  H      -1.173078     -0.035216      4.119761
  H       0.243338      1.021511      4.347449
  H      -3.841763     -0.179282      6.495227
  H      -2.985870     -0.617495      5.009354
  H      -2.608235      1.869749      6.763550
  H      -1.453827      0.530733      6.566820
  C     -10.383066      0.833778      6.881866
  C      -9.280975      1.761553      7.345629
  O      -9.416522      2.987457      7.330021
  N      -8.151513      1.118434      7.795702
  C      -6.989686      1.686828      8.333538
  C      -5.883411      0.841537      8.540537
  C      -4.696243      1.344910      9.061817
  C      -4.606777      2.695845      9.379397
  F      -3.412892      3.170507      9.816058
  C      -5.686545      3.566489      9.194622
  C      -5.564367      5.035731      9.480846
  O      -4.986254      5.459394     10.465964
  C      -6.157804      6.000917      8.428721
  C      -5.893876      5.480371      7.043392
  C      -6.934890      5.005013      6.231712
  C      -6.632841      4.205586      5.131108
  N      -5.373962      3.882531      4.844091
  C      -4.353615      4.454054      5.524578
  C      -4.570661      5.277182      6.636861
  C      -6.878469      3.042676      8.672059
  C      -3.437224     -4.210200      7.987102
  C      -3.403262     -3.818514      6.528324
  O      -4.422253     -3.527057      5.898286
  N      -2.149728     -3.828310      5.958925
  C      -1.793906     -3.553694      4.623755
  C      -0.464618     -3.172832      4.369016
  C      -0.037665     -2.925286      3.069529
  C      -0.947172     -3.038547      2.025303
  F      -0.485691     -2.800038      0.767365
  C      -2.277539     -3.416206      2.234561
  C      -3.312091     -3.592674      1.154128
  O      -4.192133     -4.427309      1.287902
  C      -3.326422     -2.624794     -0.037009
  C      -3.725014     -1.277171      0.511214
  C      -5.084344     -0.977051      0.712409
  C      -5.425538      0.165217      1.429264
  N      -4.499115      0.967938      1.958552
  C      -3.182666      0.729605      1.718775
  C      -2.758848     -0.382973      0.968738
  C      -2.684779     -3.682051      3.553134
  C      -4.989979     -5.768063     12.773137
  C      -5.221872     -6.014044     11.299315
  O      -4.556433     -6.817898     10.649310
  N      -6.252737     -5.279523     10.745544
  C      -6.653343     -5.316494      9.395657
  C      -6.631169     -6.510518      8.651699
  C      -7.029994     -6.502748      7.319173
  C      -7.433028     -5.313100      6.726127
  F      -7.836961     -5.364438      5.433222
  C      -7.457005     -4.100369      7.431376
  C      -7.746456     -2.761255      6.851844
  O      -7.958197     -1.808478      7.605807
  C      -7.728849     -2.574109      5.341501
  C      -7.324112     -1.185912      4.923499
  C      -8.208090     -0.299637      4.294419
  C      -7.717260      0.936285      3.868196
  N      -6.459005      1.332270      4.066658
  C      -5.598399      0.494424      4.695971
  C      -6.004086     -0.785591      5.123246
  C      -7.077867     -4.139628      8.784631
  H     -10.746408      1.174033      5.903771
  H     -10.071886     -0.216014      6.818004
  H     -11.221278      0.914969      7.589296
  H      -8.128129      0.099657      7.672782
  H      -5.961172     -0.215971      8.280916
  H      -3.829811      0.701363      9.218943
  H      -5.693364      6.978789      8.615001
  H      -7.239950      6.102471      8.607647
  H      -7.976245      5.144983      6.518467
  H      -7.412526      3.745108      4.525731
  H      -3.737404      5.661821      7.225483
  H      -7.738074      3.687565      8.516809
  H      -2.452802     -4.192823      8.472117
  H      -4.123064     -3.538708      8.517947
  H      -3.847243     -5.227328      8.077566
  H      -1.373224     -4.019329      6.586072
  H       0.242506     -3.078932      5.196053
  H       0.995816     -2.653422      2.854050
  H      -2.339739     -2.581264     -0.513333
  H      -4.068423     -3.003983     -0.749561
  H      -5.863297     -1.649935      0.354906
  H      -6.467322      0.419579      1.624675
  H      -1.701683     -0.583508      0.805108
  H      -3.712109     -3.992423      3.724728
  H      -5.347041     -6.644353     13.333749
  H      -3.910987     -5.680717     12.950973
  H      -5.501208     -4.876275     13.158135
  H      -6.659093     -4.545034     11.318022
  H      -6.303999     -7.436041      9.118949
  H      -7.040953     -7.420527      6.730984
  H      -8.734994     -2.826803      4.966362
  H      -7.041427     -3.304368      4.895825
  H      -9.252752     -0.563207      4.128387
  H      -8.373625      1.645535      3.354283
  H      -5.288686     -1.492691      5.543259
  H      -7.084638     -3.197710      9.336139
  N      -4.513961      3.652489      2.314499
  H      -5.171299      3.820164      1.549132
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169309386495
  N      -3.204191      3.947583      5.008712
  Mo     -3.900581      2.622166      3.568227
  N      -4.322644      0.996773      4.822375
  C      -3.346755      0.248169      5.596831
  C      -2.204344      1.148700      6.039994
  N      -1.638152      1.871140      4.895450
  C      -0.958777      3.123673      5.242369
  C      -1.985113      4.099276      5.777577
  C      -0.814047      1.023402      4.019637
  C      -1.031830      1.503401      2.595998
  N      -2.462133      1.648580      2.409607
  H      -1.604234      5.132886      5.704610
  H      -2.188934      3.914594      6.847586
  H      -0.508621      3.519199      4.321448
  H      -0.145417      2.963165      5.973937
  H      -0.596019      0.797365      1.875549
  H      -0.545900      2.476195      2.423239
  H      -1.162847     -0.014489      4.103130
  H       0.248362      1.050960      4.322926
  H      -3.815097     -0.174891      6.500864
  H      -2.967142     -0.609778      5.009330
  H      -2.591032      1.881366      6.759165
  H      -1.429946      0.549255      6.555145
  C     -10.356651      0.819939      6.887668
  C      -9.260647      1.754029      7.353321
  O      -9.402919      2.979133      7.336352
  N      -8.128730      1.117386      7.806267
  C      -6.969980      1.692308      8.343968
  C      -5.860451      0.851959      8.553884
  C      -4.675162      1.361625      9.073042
  C      -4.590846      2.714023      9.385823
  F      -3.398728      3.194695      9.820452
  C      -5.674071      3.579979      9.198506
  C      -5.556350      5.050635      9.479519
  O      -4.978609      5.479323     10.462700
  C      -6.156248      6.011455      8.426670
  C      -5.898576      5.486963      7.041764
  C      -6.943088      5.004670      6.238616
  C      -6.645421      4.200589      5.140328
  N      -5.387490      3.879605      4.847767
  C      -4.364397      4.458799      5.518292
  C      -4.577129      5.286745      6.627851
  C      -6.864217      3.049680      8.678182
  C      -3.441235     -4.266055      7.955077
  C      -3.403025     -3.854027      6.502143
  O      -4.420893     -3.556727      5.873155
  N      -2.147826     -3.852424      5.936712
  C      -1.789628     -3.558787      4.606042
  C      -0.463496     -3.161885      4.360229
  C      -0.033666     -2.899598      3.064453
  C      -0.937535     -3.014336      2.015607
  F      -0.473537     -2.762382      0.761221
  C      -2.264826     -3.407335      2.216191
  C      -3.291732     -3.588386      1.129269
  O      -4.162606     -4.434249      1.252650
  C      -3.310287     -2.612331     -0.055341
  C      -3.717954     -1.270607      0.500421
  C      -5.079113     -0.985529      0.711500
  C      -5.427545      0.149710      1.435891
  N      -4.505865      0.958646      1.963511
  C      -3.188195      0.735686      1.713877
  C      -2.757692     -0.368577      0.955562
  C      -2.674887     -3.687231      3.530821
  C      -5.057999     -5.782438     12.814916
  C      -5.278333     -6.033484     11.340189
  O      -4.619251     -6.851825     10.702167
  N      -6.292366     -5.286401     10.771689
  C      -6.680010     -5.323633      9.418139
  C      -6.662083     -6.519907      8.677583
  C      -7.048201     -6.512138      7.341318
  C      -7.436113     -5.320851      6.741389
  F      -7.829391     -5.373238      5.445381
  C      -7.457659     -4.106145      7.443631
  C      -7.737319     -2.766370      6.860103
  O      -7.943639     -1.810729      7.612053
  C      -7.712424     -2.580978      5.349795
  C      -7.308917     -1.192568      4.931888
  C      -8.192489     -0.309119      4.297858
  C      -7.702914      0.926570      3.869796
  N      -6.445953      1.324484      4.072222
  C      -5.585911      0.489984      4.706957
  C      -5.990470     -0.789293      5.136381
  C      -7.089555     -4.144952      8.800085
  H     -10.717682      1.156610      5.907375
  H     -10.040349     -0.228513      6.827135
  H     -11.197857      0.898739      7.591732
  H      -8.100227      0.098449      7.685097
  H      -5.934246     -0.206670      8.297758
  H      -3.806297      0.721865      9.232188
  H      -5.692368      6.990545      8.607847
  H      -7.237654      6.112170      8.610656
  H      -7.983109      5.142553      6.531099
  H      -7.427520      3.734361      4.542501
  H      -3.741534      5.677435      7.209093
  H      -7.726453      3.690607      8.521325
  H      -2.456980     -4.268192      8.440505
  H      -4.119001     -3.594207      8.496022
  H      -3.864745     -5.278596      8.029900
  H      -1.372266     -4.048321      6.563525
  H       0.239133     -3.067773      5.191053
  H       0.997923     -2.615775      2.855378
  H      -2.322894     -2.559766     -0.529405
  H      -4.048401     -2.991812     -0.771797
  H      -5.853336     -1.665275      0.356705
  H      -6.470615      0.391750      1.640000
  H      -1.699696     -0.557572      0.783577
  H      -3.699865     -4.009307      3.695454
  H      -5.433748     -6.650186     13.376607
  H      -3.979756     -5.710104     13.003517
  H      -5.559892     -4.881027     13.189589
  H      -6.692984     -4.542721     11.336264
  H      -6.347655     -7.447005      9.150283
  H      -7.061566     -7.431468      6.755595
  H      -8.715802     -2.837088      4.969629
  H      -7.019900     -3.309928      4.909558
  H      -9.236076     -0.575054      4.128963
  H      -8.358588      1.633220      3.351541
  H      -5.274961     -1.494329      5.559356
  H      -7.094583     -3.201726      9.349360
  N      -4.548067      3.643141      2.312988
  H      -5.215628      3.807371      1.555795
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169370622019
  N      -3.220273      3.966063      4.987669
  Mo     -3.919415      2.628663      3.559896
  N      -4.303414      1.006360      4.830683
  C      -3.313797      0.266468      5.595086
  C      -2.175198      1.178788      6.024638
  N      -1.629251      1.904726      4.872796
  C      -0.962913      3.166690      5.208443
  C      -1.996600      4.132941      5.746412
  C      -0.805546      1.065665      3.988927
  C      -1.043172      1.543016      2.567221
  N      -2.476835      1.670161      2.393671
  H      -1.627596      5.170474      5.667737
  H      -2.191038      3.949470      6.818496
  H      -0.523822      3.563258      4.282616
  H      -0.142349      3.020349      5.935070
  H      -0.605338      0.842694      1.842362
  H      -0.570964      2.521834      2.390199
  H      -1.142381      0.023957      4.076367
  H       0.259825      1.104307      4.280926
  H      -3.768833     -0.160266      6.504299
  H      -2.932959     -0.588721      5.003917
  H      -2.561571      1.909104      6.746563
  H      -1.389466      0.588295      6.532973
  C     -10.329155      0.792980      6.915261
  C      -9.239797      1.737306      7.376320
  O      -9.396654      2.960714      7.367493
  N      -8.097952      1.111084      7.818763
  C      -6.940620      1.695482      8.349663
  C      -5.823089      0.863819      8.551475
  C      -4.638168      1.382476      9.062318
  C      -4.561953      2.735479      9.374577
  F      -3.370243      3.225196      9.799503
  C      -5.653098      3.593251      9.194662
  C      -5.543442      5.064807      9.473327
  O      -4.964820      5.498176     10.454009
  C      -6.156005      6.021850      8.423953
  C      -5.906926      5.497251      7.037700
  C      -6.955253      5.005488      6.245417
  C      -6.662045      4.197457      5.148964
  N      -5.404876      3.882041      4.847732
  C      -4.379859      4.471924      5.505158
  C      -4.587925      5.303948      6.612750
  C      -6.843051      3.053494      8.683382
  C      -3.454829     -4.317281      7.925705
  C      -3.408268     -3.889948      6.477533
  O      -4.422818     -3.583363      5.847667
  N      -2.150283     -3.880610      5.918867
  C      -1.787415     -3.570597      4.593154
  C      -0.463132     -3.162879      4.356890
  C      -0.029066     -2.888372      3.064957
  C      -0.927375     -3.001086      2.011255
  F      -0.457955     -2.740422      0.760695
  C      -2.253865     -3.402504      2.202804
  C      -3.274571     -3.584073      1.109811
  O      -4.138308     -4.438689      1.223070
  C      -3.296572     -2.599516     -0.068147
  C      -3.714143     -1.263538      0.494066
  C      -5.076794     -0.995747      0.718358
  C      -5.432161      0.133563      1.448532
  N      -4.515083      0.951940      1.969479
  C      -3.197681      0.747135      1.705413
  C      -2.760766     -0.349827      0.940370
  C      -2.667247     -3.695851      3.513268
  C      -5.172783     -5.824070     12.873157
  C      -5.366526     -6.074288     11.394616
  O      -4.704761     -6.901506     10.771491
  N      -6.358415     -5.313479     10.804660
  C      -6.718793     -5.344294      9.443339
  C      -6.698816     -6.539474      8.700805
  C      -7.058861     -6.525466      7.357280
  C      -7.425459     -5.329745      6.752696
  F      -7.791381     -5.375861      5.448593
  C      -7.451354     -4.116602      7.457172
  C      -7.715449     -2.774376      6.871460
  O      -7.915446     -1.816487      7.622305
  C      -7.676467     -2.589230      5.361431
  C      -7.277655     -1.199316      4.944687
  C      -8.164250     -0.320059      4.308532
  C      -7.680407      0.917295      3.879326
  N      -6.425338      1.319925      4.083607
  C      -5.562354      0.490346      4.721087
  C      -5.961420     -0.789759      5.151845
  C      -7.106247     -4.160791      8.819753
  H     -10.700542      1.130063      5.938863
  H     -10.002077     -0.251731      6.848220
  H     -11.165913      0.859894      7.625734
  H      -8.060330      0.092943      7.693786
  H      -5.890583     -0.195122      8.295469
  H      -3.763415      0.749234      9.215012
  H      -5.694687      7.002853      8.601132
  H      -7.236333      6.118327      8.616740
  H      -7.993588      5.138143      6.545941
  H      -7.446614      3.722575      4.561301
  H      -3.749727      5.702485      7.184774
  H      -7.711472      3.687543      8.533532
  H      -2.471204     -4.347440      8.411533
  H      -4.117700     -3.637002      8.475035
  H      -3.902687     -5.319911      7.986525
  H      -1.377051     -4.082600      6.546629
  H       0.234883     -3.070649      5.191812
  H       1.001699     -2.596980      2.862644
  H      -2.308514     -2.538240     -0.539571
  H      -4.030432     -2.979582     -0.788727
  H      -5.845932     -1.684594      0.370076
  H      -6.476039      0.361382      1.664422
  H      -1.702439     -0.524506      0.756239
  H      -3.691259     -4.025037      3.671005
  H      -5.563606     -6.690073     13.427166
  H      -4.097988     -5.757889     13.082503
  H      -5.676776     -4.919948     13.238459
  H      -6.758826     -4.563398     11.360649
  H      -6.402288     -7.470374      9.177434
  H      -7.068274     -7.443345      6.769353
  H      -8.674106     -2.852829      4.971774
  H      -6.973703     -3.314445      4.930752
  H      -9.206358     -0.590914      4.138600
  H      -8.338426      1.620434      3.359444
  H      -5.243338     -1.490461      5.576992
  H      -7.114172     -3.218622      9.370855
  N      -4.591126      3.636066      2.306524
  H      -5.273598      3.793312      1.561363
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169420056051
  N      -3.234607      3.971573      4.975582
  Mo     -3.937778      2.624978      3.557222
  N      -4.293252      1.006229      4.841701
  C      -3.296027      0.271692      5.600539
  C      -2.160028      1.191320      6.021922
  N      -1.626630      1.919493      4.866141
  C      -0.970410      3.188004      5.193913
  C      -2.009367      4.148884      5.729542
  C      -0.801970      1.087997      3.977249
  C      -1.051075      1.566703      2.557728
  N      -2.486383      1.679606      2.390133
  H      -1.647289      5.188525      5.646486
  H      -2.200341      3.967989      6.802754
  H      -0.536843      3.583720      4.265133
  H      -0.146699      3.052705      5.919249
  H      -0.609550      0.872748      1.828945
  H      -0.589279      2.550587      2.381285
  H      -1.130242      0.043443      4.064673
  H       0.264989      1.133889      4.262849
  H      -3.743603     -0.156804      6.512864
  H      -2.914173     -0.581865      5.007775
  H      -2.546630      1.920029      6.745504
  H      -1.367418      0.606568      6.526319
  C     -10.315065      0.780897      6.936868
  C      -9.230767      1.733392      7.393357
  O      -9.396217      2.955647      7.383054
  N      -8.082855      1.115819      7.832172
  C      -6.926775      1.708799      8.356726
  C      -5.804175      0.883648      8.555841
  C      -4.619727      1.409508      9.060013
  C      -4.549004      2.763683      9.368342
  F      -3.358041      3.260395      9.786885
  C      -5.645210      3.615566      9.190970
  C      -5.540505      5.088252      9.465738
  O      -4.958008      5.526129     10.442131
  C      -6.155763      6.041431      8.414152
  C      -5.912201      5.509795      7.029824
  C      -6.963858      5.011594      6.245918
  C      -6.675115      4.196219      5.153878
  N      -5.419175      3.880123      4.849003
  C      -4.391177      4.477249      5.496372
  C      -4.594775      5.316033      6.599671
  C      -6.834840      3.068326      8.686288
  C      -3.484840     -4.362036      7.889724
  C      -3.425014     -3.921508      6.445848
  O      -4.434410     -3.611535      5.809095
  N      -2.162015     -3.905577      5.898954
  C      -1.788797     -3.584189      4.578741
  C      -0.465696     -3.165193      4.356911
  C      -0.022708     -2.878238      3.070613
  C      -0.911182     -2.990099      2.008562
  F      -0.432936     -2.717713      0.763832
  C      -2.236281     -3.402810      2.185927
  C      -3.246799     -3.583823      1.083489
  O      -4.101806     -4.449042      1.181515
  C      -3.268948     -2.589147     -0.086070
  C      -3.696831     -1.260787      0.485777
  C      -5.061529     -1.010042      0.717468
  C      -5.426832      0.111227      1.454694
  N      -4.516924      0.937308      1.975730
  C      -3.197668      0.749823      1.703986
  C      -2.751377     -0.338432      0.931954
  C      -2.658331     -3.708983      3.490558
  C      -5.214410     -5.857869     12.899228
  C      -5.403628     -6.106156     11.419724
  O      -4.753145     -6.945705     10.801627
  N      -6.380626     -5.330365     10.823949
  C      -6.735628     -5.355890      9.461306
  C      -6.723909     -6.550021      8.716669
  C      -7.078879     -6.530324      7.371883
  C      -7.432895     -5.330548      6.768076
  F      -7.792872     -5.371401      5.462211
  C      -7.450856     -4.118488      7.474435
  C      -7.703049     -2.773681      6.889225
  O      -7.886407     -1.812246      7.640304
  C      -7.664411     -2.589845      5.379249
  C      -7.265165     -1.201223      4.960480
  C      -8.150423     -0.324022      4.319132
  C      -7.665887      0.911285      3.885020
  N      -6.411085      1.313372      4.091692
  C      -5.549617      0.486526      4.735144
  C      -5.949445     -0.791628      5.169484
  C      -7.110121     -4.167915      8.838045
  H     -10.689938      1.113359      5.960115
  H      -9.981702     -0.261947      6.871898
  H     -11.150959      0.844419      7.648528
  H      -8.039070      0.097400      7.709051
  H      -5.867753     -0.176120      8.303076
  H      -3.741207      0.781032      9.210442
  H      -5.692292      7.022457      8.585624
  H      -7.235195      6.140434      8.610662
  H      -8.000914      5.144850      6.550464
  H      -7.462249      3.716164      4.573904
  H      -3.754472      5.720313      7.164498
  H      -7.707367      3.697341      8.539258
  H      -2.504444     -4.413194      8.380181
  H      -4.139147     -3.676697      8.443019
  H      -3.950807     -5.357027      7.937071
  H      -1.393785     -4.110698      6.531805
  H       0.224103     -3.073165      5.198644
  H       1.007402     -2.577422      2.879262
  H      -2.279072     -2.518347     -0.552360
  H      -3.997004     -2.967733     -0.813357
  H      -5.824148     -1.706338      0.369637
  H      -6.472375      0.325071      1.676696
  H      -1.692168     -0.499577      0.740832
  H      -3.681337     -4.046696      3.637315
  H      -5.621468     -6.717588     13.451352
  H      -4.139987     -5.808154     13.114644
  H      -5.706617     -4.945981     13.261236
  H      -6.771417     -4.573470     11.377504
  H      -6.437351     -7.484344      9.192666
  H      -7.093654     -7.446816      6.781990
  H      -8.661721     -2.854616      4.989713
  H      -6.960585     -3.315506      4.950491
  H      -9.192227     -0.595431      4.148299
  H      -8.322252      1.612321      3.360346
  H      -5.231850     -1.491176      5.597741
  H      -7.111944     -3.226615      9.390703
  N      -4.625952      3.621299      2.303817
  H      -5.318720      3.773797      1.567302
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169434923767
  N      -3.252061      3.986482      4.949105
  Mo     -3.954546      2.624417      3.545173
  N      -4.264057      1.012912      4.854150
  C      -3.254535      0.284921      5.601183
  C      -2.124071      1.217809      6.008630
  N      -1.613469      1.949739      4.845109
  C      -0.974721      3.229294      5.162091
  C      -2.025137      4.177985      5.698089
  C      -0.787219      1.128508      3.948547
  C      -1.059330      1.599459      2.530022
  N      -2.497809      1.690385      2.375296
  H      -1.676209      5.222037      5.613444
  H      -2.210475      3.994978      6.772044
  H      -0.550664      3.626153      4.229345
  H      -0.146287      3.110455      5.885033
  H      -0.615039      0.910273      1.798200
  H      -0.613990      2.589530      2.345834
  H      -1.097901      0.078935      4.041939
  H       0.282493      1.191069      4.221006
  H      -3.688574     -0.148999      6.517985
  H      -2.870945     -0.564456      5.003532
  H      -2.512075      1.943504      6.734627
  H      -1.318554      0.644792      6.506013
  C     -10.310034      0.780525      6.954633
  C      -9.229344      1.740065      7.405965
  O      -9.399900      2.961720      7.389758
  N      -8.076287      1.130136      7.841747
  C      -6.920597      1.731068      8.358249
  C      -5.793768      0.912295      8.557625
  C      -4.609920      1.446018      9.055159
  C      -4.544373      2.802031      9.356592
  F      -3.354563      3.306246      9.769358
  C      -5.645390      3.647293      9.179371
  C      -5.549347      5.120847      9.449872
  O      -4.962528      5.565484     10.420554
  C      -6.165686      6.067366      8.392970
  C      -5.927316      5.525402      7.011828
  C      -6.981096      5.017723      6.237263
  C      -6.694098      4.195032      5.150176
  N      -5.438253      3.882667      4.839459
  C      -4.410907      4.488044      5.475814
  C      -4.611685      5.332064      6.576157
  C      -6.833880      3.092370      8.680581
  C      -3.504218     -4.384376      7.882464
  C      -3.430868     -3.942344      6.439093
  O      -4.436234     -3.641611      5.791270
  N      -2.162612     -3.919301      5.904582
  C      -1.781399     -3.601330      4.585914
  C      -0.459826     -3.174458      4.371467
  C      -0.012782     -2.881429      3.088137
  C      -0.895267     -2.996599      2.021405
  F      -0.410201     -2.718940      0.780500
  C      -2.218931     -3.418626      2.190935
  C      -3.225202     -3.599522      1.084196
  O      -4.075843     -4.469465      1.175027
  C      -3.248715     -2.600126     -0.080755
  C      -3.687502     -1.276910      0.494565
  C      -5.053197     -1.042804      0.737566
  C      -5.425689      0.075871      1.474840
  N      -4.521308      0.915050      1.985981
  C      -3.204295      0.744367      1.701725
  C      -2.750878     -0.341188      0.929307
  C      -2.644301     -3.731987      3.493194
  C      -5.251480     -5.969712     12.900244
  C      -5.445010     -6.199116     11.418054
  O      -4.820152     -7.053572     10.794833
  N      -6.399708     -5.390903     10.828478
  C      -6.757803     -5.391834      9.466737
  C      -6.769867     -6.575918      8.705358
  C      -7.131787     -6.531010      7.363000
  C      -7.466327     -5.317079      6.777188
  F      -7.826992     -5.333073      5.470888
  C      -7.455637     -4.114407      7.498434
  C      -7.673846     -2.758579      6.925588
  O      -7.804289     -1.794317      7.684339
  C      -7.647225     -2.570381      5.416223
  C      -7.241026     -1.186341      4.991421
  C      -8.124548     -0.305657      4.351121
  C      -7.635681      0.924523      3.907079
  N      -6.377731      1.318311      4.109878
  C      -5.518011      0.490491      4.754963
  C      -5.921780     -0.784992      5.191329
  C      -7.110216     -4.188544      8.859948
  H     -10.687238      1.107525      5.976984
  H      -9.972150     -0.261017      6.893367
  H     -11.145438      0.842675      7.666841
  H      -8.028313      0.111304      7.723543
  H      -5.854024     -0.148846      8.310736
  H      -3.727884      0.822588      9.205228
  H      -5.698096      7.047799      8.556779
  H      -7.243941      6.170576      8.593180
  H      -8.017345      5.149752      6.544988
  H      -7.483316      3.706615      4.579863
  H      -3.770160      5.743531      7.133778
  H      -7.710301      3.716306      8.534389
  H      -2.526593     -4.468083      8.374260
  H      -4.136293     -3.679791      8.437917
  H      -4.005626     -5.362913      7.921879
  H      -1.398572     -4.119606      6.543870
  H       0.224396     -3.077769      5.217247
  H       1.015731     -2.571763      2.902944
  H      -2.257403     -2.522090     -0.542406
  H      -3.971417     -2.980479     -0.812628
  H      -5.810194     -1.749134      0.397724
  H      -6.472079      0.275900      1.705589
  H      -1.691783     -0.487194      0.727001
  H      -3.665390     -4.076901      3.635321
  H      -5.662586     -6.833903     13.442154
  H      -4.176204     -5.930405     13.114089
  H      -5.736376     -5.058841     13.274669
  H      -6.768211     -4.628333     11.389381
  H      -6.497108     -7.521741      9.166909
  H      -7.164665     -7.437854      6.759341
  H      -8.648347     -2.830812      5.034286
  H      -6.949449     -3.299991      4.985017
  H      -9.168818     -0.571675      4.187102
  H      -8.289319      1.627002      3.381251
  H      -5.204958     -1.485982      5.618348
  H      -7.089403     -3.254175      9.424127
  N      -4.664895      3.603295      2.289931
  H      -5.376589      3.746864      1.569927
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169587714117
  N      -3.268203      3.989356      4.939464
  Mo     -3.976063      2.618647      3.544318
  N      -4.256778      1.009706      4.863584
  C      -3.239829      0.287053      5.604921
  C      -2.112357      1.226756      6.005411
  N      -1.613955      1.961794      4.839085
  C      -0.984839      3.247084      5.149258
  C      -2.039637      4.190704      5.683276
  C      -0.786882      1.149278      3.936816
  C      -1.070235      1.623809      2.521541
  N      -2.509865      1.699704      2.372719
  H      -1.696872      5.236388      5.594104
  H      -2.221511      4.010722      6.758339
  H      -0.566394      3.643145      4.213727
  H      -0.153457      3.138315      5.870528
  H      -0.621945      0.942672      1.784735
  H      -0.635763      2.619148      2.340078
  H      -1.088887      0.097076      4.028465
  H       0.284053      1.218966      4.202892
  H      -3.666818     -0.149004      6.524077
  H      -2.854723     -0.560150      5.005379
  H      -2.500638      1.950058      6.733764
  H      -1.300242      0.658906      6.498041
  C     -10.286410      0.767245      6.978918
  C      -9.208759      1.732712      7.424584
  O      -9.387126      2.953207      7.410570
  N      -8.050730      1.129616      7.856472
  C      -6.896573      1.737720      8.368211
  C      -5.764892      0.924893      8.564508
  C      -4.582143      1.465085      9.057279
  C      -4.522291      2.821951      9.356112
  F      -3.333351      3.332671      9.763236
  C      -5.627757      3.661947      9.180683
  C      -5.535097      5.137183      9.444757
  O      -4.952864      5.587099     10.415780
  C      -6.162746      6.078771      8.389399
  C      -5.931988      5.533234      7.008538
  C      -6.989816      5.018309      6.244119
  C      -6.708259      4.189339      5.160533
  N      -5.453878      3.877362      4.844605
  C      -4.422834      4.490982      5.469492
  C      -4.618545      5.342230      6.564961
  C      -6.815719      3.100149      8.687983
  C      -3.536671     -4.435726      7.844336
  C      -3.453302     -3.978082      6.406143
  O      -4.454350     -3.669550      5.755370
  N      -2.180887     -3.943917      5.882019
  C      -1.789908     -3.607882      4.570266
  C      -0.469980     -3.167638      4.373002
  C      -0.012225     -2.859997      3.096728
  C      -0.882620     -2.973961      2.019978
  F      -0.388048     -2.681437      0.786221
  C      -2.203504     -3.410190      2.172286
  C      -3.195369     -3.594628      1.053541
  O      -4.038820     -4.472924      1.130912
  C      -3.218991     -2.585834     -0.103389
  C      -3.668935     -1.270774      0.481540
  C      -5.036494     -1.054718      0.730907
  C      -5.419916      0.054087      1.476962
  N      -4.523950      0.900648      1.990145
  C      -3.204656      0.748346      1.699424
  C      -2.740991     -0.327170      0.918981
  C      -2.640195     -3.736850      3.467427
  C      -5.300674     -5.973004     12.931602
  C      -5.489195     -6.211052     11.450024
  O      -4.869415     -7.075376     10.835390
  N      -6.428906     -5.393777     10.849028
  C      -6.776988     -5.396489      9.485151
  C      -6.788999     -6.581898      8.725711
  C      -7.141005     -6.537575      7.380802
  C      -7.465957     -5.323275      6.790308
  F      -7.820116     -5.341280      5.482301
  C      -7.454921     -4.119177      7.509824
  C      -7.662323     -2.762550      6.934701
  O      -7.802437     -1.798341      7.692143
  C      -7.635982     -2.576456      5.425243
  C      -7.230899     -1.192605      4.999788
  C      -8.111178     -0.315942      4.349027
  C      -7.620849      0.912416      3.901262
  N      -6.364373      1.307156      4.111193
  C      -5.507956      0.483459      4.766120
  C      -5.913457     -0.789512      5.207004
  C      -7.120254     -4.192923      8.873862
  H     -10.667091      1.089823      6.001121
  H      -9.944319     -0.273050      6.919669
  H     -11.120509      0.827968      7.692788
  H      -7.996881      0.111000      7.738544
  H      -5.820986     -0.137080      8.319561
  H      -3.696474      0.846290      9.205219
  H      -5.697445      7.061230      8.547433
  H      -7.239977      6.178984      8.596601
  H      -8.024215      5.148481      6.558749
  H      -7.500324      3.694929      4.599188
  H      -3.774727      5.759905      7.114382
  H      -7.695596      3.719594      8.543376
  H      -2.562186     -4.537613      8.338207
  H      -4.161435     -3.729614      8.406112
  H      -4.051315     -5.407559      7.871030
  H      -1.421274     -4.148762      6.525134
  H       0.204918     -3.073291      5.226449
  H       1.015682     -2.540684      2.924640
  H      -2.225819     -2.497542     -0.559430
  H      -3.935309     -2.964934     -0.842153
  H      -5.786045     -1.768544      0.390240
  H      -6.467895      0.239244      1.713130
  H      -1.681025     -0.459768      0.711586
  H      -3.659382     -4.092749      3.595520
  H      -5.725085     -6.828094     13.477635
  H      -4.226082     -5.945109     13.150816
  H      -5.776285     -5.053626     13.296736
  H      -6.792278     -4.623991     11.403644
  H      -6.523531     -7.527923      9.190810
  H      -7.173881     -7.445418      6.778455
  H      -8.635573     -2.840424      5.041442
  H      -6.935147     -3.304881      4.996254
  H      -9.154037     -0.583924      4.179410
  H      -8.270916      1.611030      3.366091
  H      -5.197759     -1.488964      5.638809
  H      -7.099588     -3.257750      9.436655
  N      -4.701465      3.588275      2.290166
  H      -5.422317      3.728281      1.578412
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.169800759179
  N      -3.286554      3.985164      4.932249
  Mo     -4.002710      2.605236      3.546472
  N      -4.244094      0.997947      4.877247
  C      -3.218467      0.279398      5.609040
  C      -2.094568      1.226798      6.001904
  N      -1.612732      1.967690      4.832753
  C      -0.995066      3.259555      5.136505
  C      -2.055580      4.196118      5.670123
  C      -0.786038      1.167060      3.921056
  C      -1.086211      1.646328      2.510495
  N      -2.527448      1.702621      2.371295
  H      -1.719893      5.243759      5.577543
  H      -2.233055      4.017644      6.746142
  H      -0.583830      3.655955      4.198111
  H      -0.160177      3.161405      5.855354
  H      -0.634081      0.975751      1.766575
  H      -0.665805      2.648113      2.331979
  H      -1.076372      0.111561      4.010262
  H       0.286750      1.246551      4.176808
  H      -3.636601     -0.161364      6.529857
  H      -2.831691     -0.563614      5.004875
  H      -2.482576      1.945725      6.734880
  H      -1.273545      0.664627      6.486215
  C     -10.260291      0.756424      6.998074
  C      -9.187962      1.726129      7.446305
  O      -9.374088      2.945457      7.437166
  N      -8.026002      1.128676      7.874964
  C      -6.873393      1.742375      8.383863
  C      -5.736733      0.935002      8.574742
  C      -4.554745      1.480810      9.062935
  C      -4.500452      2.838114      9.361004
  F      -3.311992      3.355008      9.762089
  C      -5.610290      3.673117      9.189151
  C      -5.520944      5.150336      9.446078
  O      -4.940513      5.606316     10.415249
  C      -6.159312      6.085647      8.390598
  C      -5.937655      5.534636      7.010274
  C      -7.000297      5.012316      6.257546
  C      -6.725061      4.176327      5.177815
  N      -5.472371      3.865134      4.855142
  C      -4.437337      4.486551      5.467169
  C      -4.627099      5.345875      6.557169
  C      -6.798312      3.105301      8.703604
  C      -3.550087     -4.472659      7.822703
  C      -3.464458     -4.007298      6.386916
  O      -4.464739     -3.698857      5.735586
  N      -2.189965     -3.956282      5.869277
  C      -1.794781     -3.604714      4.562519
  C      -0.478896     -3.146401      4.377851
  C      -0.014920     -2.825984      3.106987
  C      -0.875525     -2.944590      2.022799
  F      -0.377608     -2.634623      0.794636
  C      -2.190287     -3.401300      2.162098
  C      -3.168387     -3.594876      1.033341
  O      -4.001211     -4.484458      1.098870
  C      -3.192450     -2.581272     -0.119053
  C      -3.655193     -1.273483      0.471821
  C      -5.024389     -1.076349      0.728319
  C      -5.418429      0.022213      1.483300
  N      -4.530980      0.876793      1.997442
  C      -3.210369      0.743814      1.699933
  C      -2.736499     -0.321712      0.911539
  C      -2.634370     -3.738660      3.452089
  C      -5.341860     -5.963501     12.947518
  C      -5.532619     -6.219100     11.469002
  O      -4.926801     -7.102122     10.866797
  N      -6.450783     -5.388365     10.853740
  C      -6.793767     -5.395843      9.489194
  C      -6.808121     -6.582975      8.732097
  C      -7.157621     -6.539746      7.386534
  C      -7.478673     -5.325893      6.792559
  F      -7.837144     -5.347648      5.485760
  C      -7.464548     -4.119940      7.510103
  C      -7.665231     -2.762079      6.935521
  O      -7.806739     -1.799026      7.694177
  C      -7.642496     -2.574513      5.426341
  C      -7.227304     -1.193094      5.001957
  C      -8.094513     -0.316264      4.332964
  C      -7.592296      0.906038      3.881176
  N      -6.336382      1.293635      4.106388
  C      -5.492728      0.470960      4.778922
  C      -5.910512     -0.796020      5.224806
  C      -7.132433     -4.192782      8.874494
  H     -10.636814      1.074865      6.017310
  H      -9.914758     -0.282984      6.942839
  H     -11.098529      0.816522      7.707237
  H      -7.965792      0.111004      7.754585
  H      -5.788748     -0.127515      8.329616
  H      -3.665113      0.866726      9.207098
  H      -5.695513      7.070039      8.540671
  H      -7.235240      6.184017      8.605116
  H      -8.032322      5.140100      6.580690
  H      -7.520692      3.675543      4.626867
  H      -3.780698      5.770364      7.097187
  H      -7.681455      3.720575      8.561438
  H      -2.576416     -4.586839      8.314462
  H      -4.166774     -3.763575      8.389691
  H      -4.074003     -5.439124      7.845777
  H      -1.431916     -4.160147      6.514590
  H       0.188711     -3.050140      5.236739
  H       1.010686     -2.493910      2.944536
  H      -2.197075     -2.482411     -0.568506
  H      -3.901435     -2.961610     -0.864207
  H      -5.766155     -1.798675      0.388606
  H      -6.467780      0.191672      1.725866
  H      -1.675575     -0.441076      0.699920
  H      -3.649808     -4.108723      3.569439
  H      -5.777425     -6.805211     13.505230
  H      -4.266793     -5.946450     13.166408
  H      -5.804794     -5.032887     13.299747
  H      -6.803720     -4.607577     11.400053
  H      -6.545675     -7.528478      9.199515
  H      -7.193261     -7.448790      6.785762
  H      -8.643275     -2.833421      5.042050
  H      -6.945829     -3.306470      4.995219
  H      -9.136488     -0.579889      4.151752
  H      -8.230182      1.602975      3.329799
  H      -5.202328     -1.497004      5.666510
  H      -7.110220     -3.256563      9.435403
  N      -4.742553      3.567452      2.293972
  H      -5.475826      3.706190      1.594286
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.170228430732
  N      -3.316697      3.976683      4.920142
  Mo     -4.048072      2.584006      3.548886
  N      -4.216314      0.977038      4.896483
  C      -3.175131      0.264736      5.609131
  C      -2.058039      1.225731      5.989389
  N      -1.606971      1.976691      4.815647
  C      -1.008845      3.279577      5.108322
  C      -2.079664      4.202483      5.645798
  C      -0.785378      1.195814      3.884859
  C      -1.118651      1.681910      2.483081
  N      -2.562568      1.706317      2.363673
  H      -1.757282      5.253917      5.549370
  H      -2.246744      4.023940      6.723400
  H      -0.612772      3.678405      4.164792
  H      -0.166326      3.199383      5.820683
  H      -0.663411      1.028696      1.725991
  H      -0.721394      2.693491      2.308029
  H      -1.056116      0.135315      3.971152
  H       0.290954      1.291753      4.119438
  H      -3.576783     -0.187416      6.531226
  H      -2.784700     -0.568530      4.993888
  H      -2.444792      1.936613      6.731157
  H      -1.221527      0.673182      6.458213
  C     -10.220753      0.754261      7.003488
  C      -9.158053      1.721394      7.477234
  O      -9.353255      2.939081      7.489308
  N      -7.993272      1.124430      7.898581
  C      -6.841906      1.738517      8.410110
  C      -5.699564      0.935372      8.587564
  C      -4.517067      1.484515      9.071014
  C      -4.467781      2.840863      9.374781
  F      -3.278542      3.362828      9.767502
  C      -5.582421      3.671464      9.212931
  C      -5.496063      5.150678      9.461834
  O      -4.916984      5.613705     10.428351
  C      -6.153100      6.077466      8.408683
  C      -5.948902      5.522130      7.026860
  C      -7.019396      4.990062      6.292535
  C      -6.754419      4.148008      5.215020
  N      -5.504386      3.842080      4.877091
  C      -4.464549      4.473013      5.469234
  C      -4.644298      5.340175      6.554545
  C      -6.771965      3.099689      8.737167
  C      -3.528853     -4.481718      7.839733
  C      -3.456709     -4.022842      6.400474
  O      -4.463649     -3.732926      5.752246
  N      -2.184457     -3.946863      5.880455
  C      -1.793190     -3.588872      4.573665
  C      -0.480888     -3.117187      4.392412
  C      -0.014690     -2.795237      3.122827
  C      -0.870887     -2.922237      2.035848
  F      -0.376013     -2.601928      0.809146
  C      -2.178712     -3.396376      2.170766
  C      -3.145357     -3.606707      1.035929
  O      -3.969653     -4.504805      1.097882
  C      -3.171040     -2.594004     -0.116832
  C      -3.651566     -1.293363      0.475647
  C      -5.022371     -1.119850      0.742313
  C      -5.428344     -0.031392      1.504541
  N      -4.551214      0.837936      2.011769
  C      -3.231940      0.729197      1.704122
  C      -2.745664     -0.328826      0.912302
  C      -2.626486     -3.733726      3.459631
  C      -5.396319     -5.937511     12.940508
  C      -5.591775     -6.216881     11.466599
  O      -5.002453     -7.122138     10.880181
  N      -6.484510     -5.373624     10.833095
  C      -6.822260     -5.390186      9.468139
  C      -6.835703     -6.579319      8.713907
  C      -7.184825     -6.538803      7.368283
  C      -7.506867     -5.326567      6.770605
  F      -7.876847     -5.354587      5.466902
  C      -7.490207     -4.117955      7.486016
  C      -7.683145     -2.757336      6.915841
  O      -7.836546     -1.800065      7.678705
  C      -7.663555     -2.561870      5.407225
  C      -7.223240     -1.184827      4.991102
  C      -8.063416     -0.299015      4.297640
  C      -7.535963      0.913861      3.848055
  N      -6.279189      1.280821      4.099971
  C      -5.461414      0.451594      4.796191
  C      -5.905855     -0.805560      5.243275
  C      -7.160477     -4.189121      8.850173
  H     -10.579029      1.079331      6.017819
  H      -9.873045     -0.284361      6.945902
  H     -11.072112      0.808301      7.697434
  H      -7.926030      0.109670      7.764347
  H      -5.747667     -0.126266      8.335103
  H      -3.622506      0.875010      9.204654
  H      -5.692430      7.065013      8.547195
  H      -7.226389      6.171887      8.637457
  H      -8.047009      5.110960      6.631763
  H      -7.555727      3.638631      4.679675
  H      -3.793514      5.774918      7.079018
  H      -7.657964      3.711863      8.600361
  H      -2.550770     -4.587110      8.323229
  H      -4.143371     -3.771136      8.407656
  H      -4.045636     -5.450840      7.876800
  H      -1.423068     -4.138893      6.525643
  H       0.184483     -3.017502      5.252573
  H       1.010084     -2.458232      2.962795
  H      -2.173221     -2.482778     -0.558482
  H      -3.870717     -2.979874     -0.867794
  H      -5.754110     -1.855376      0.409415
  H      -6.478558      0.117803      1.757883
  H      -1.683408     -0.431860      0.696415
  H      -3.637693     -4.115777      3.572504
  H      -5.836853     -6.765913     13.513703
  H      -4.320227     -5.925279     13.156258
  H      -5.849519     -4.997037     13.277964
  H      -6.828271     -4.580900     11.368595
  H      -6.571988     -7.522699      9.183972
  H      -7.222210     -7.449698      6.769675
  H      -8.666383     -2.806163      5.018730
  H      -6.977325     -3.301914      4.970937
  H      -9.105336     -0.548044      4.097283
  H      -8.150557      1.615238      3.277121
  H      -5.213579     -1.513815      5.698816
  H      -7.138143     -3.251611      9.408749
  N      -4.813982      3.535855      2.302090
  H      -5.568959      3.669126      1.623841
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.170707647731
  N      -3.347639      3.965566      4.909420
  Mo     -4.094766      2.560423      3.552904
  N      -4.186700      0.954723      4.915251
  C      -3.130018      0.248593      5.607767
  C      -2.020110      1.223048      5.975493
  N      -1.601043      1.984036      4.797771
  C      -1.023116      3.297659      5.079765
  C      -2.104334      4.206089      5.622221
  C      -0.786230      1.223446      3.846873
  C      -1.154280      1.716213      2.455034
  N      -2.600057      1.708241      2.356506
  H      -1.795643      5.261291      5.522539
  H      -2.260411      4.026955      6.701295
  H      -0.642997      3.699241      4.131218
  H      -0.172951      3.235623      5.785043
  H      -0.697162      1.081049      1.684114
  H      -0.780607      2.737187      2.283949
  H      -1.037062      0.158248      3.929734
  H       0.293169      1.336213      4.059043
  H      -3.514604     -0.215541      6.530582
  H      -2.736281     -0.574178      4.980566
  H      -2.405009      1.925576      6.726473
  H      -1.168194      0.680276      6.427942
  C     -10.181013      0.754238      7.003587
  C      -9.128448      1.716261      7.507100
  O      -9.332418      2.931811      7.543318
  N      -7.961432      1.118382      7.920664
  C      -6.811194      1.731307      8.436432
  C      -5.663650      0.931763      8.599213
  C      -4.480385      1.483014      9.078666
  C      -4.435415      2.837910      9.389950
  F      -3.245198      3.364043      9.774716
  C      -5.554388      3.664732      9.239129
  C      -5.470589      5.145706      9.480782
  O      -4.892933      5.615161     10.444927
  C      -6.146713      6.064125      8.430736
  C      -5.960519      5.505165      7.047215
  C      -7.038700      4.963731      6.331496
  C      -6.784058      4.116372      5.255713
  N      -5.536962      3.816291      4.901717
  C      -4.492803      4.456159      5.473886
  C      -4.662435      5.330500      6.554908
  C      -6.745679      3.090089      8.772737
  C      -3.499974     -4.482443      7.866446
  C      -3.445195     -4.033435      6.422529
  O      -4.460213     -3.765207      5.778924
  N      -2.176851     -3.932022      5.897320
  C      -1.791546     -3.570165      4.589155
  C      -0.482596     -3.086941      4.408747
  C      -0.015326     -2.766224      3.139343
  C      -0.868641     -2.902169      2.050903
  F      -0.378424     -2.573775      0.824517
  C      -2.169523     -3.392076      2.183922
  C      -3.125702     -3.620118      1.044409
  O      -3.942512     -4.525493      1.105118
  C      -3.152796     -2.609914     -0.110077
  C      -3.650936     -1.316159      0.482792
  C      -5.022880     -1.165507      0.759371
  C      -5.439940     -0.086663      1.528171
  N      -4.573008      0.797466      2.027525
  C      -3.255957      0.712061      1.709943
  C      -2.757754     -0.339255      0.915803
  C      -2.619922     -3.726717      3.472724
  C      -5.445980     -5.903513     12.925868
  C      -5.648334     -6.207135     11.457360
  O      -5.076014     -7.133870     10.886609
  N      -6.516278     -5.353294     10.805969
  C      -6.849970     -5.380273      9.441047
  C      -6.862071     -6.571806      8.690403
  C      -7.212207     -6.535129      7.345093
  C      -7.536904     -5.325094      6.743311
  F      -7.920416     -5.360482      5.443430
  C      -7.517747     -4.113338      7.455977
  C      -7.703618     -2.750034      6.890499
  O      -7.870979     -1.799187      7.657611
  C      -7.687120     -2.545845      5.382514
  C      -7.219289     -1.173955      4.976279
  C      -8.029570     -0.277895      4.258561
  C      -7.474815      0.924664      3.812998
  N      -6.217819      1.268681      4.093140
  C      -5.428478      0.431777      4.812810
  C      -5.901879     -0.814679      5.259613
  C      -7.189386     -4.181901      8.819587
  H     -10.518280      1.088694      6.013353
  H      -9.832076     -0.283818      6.942011
  H     -11.046649      0.801717      7.680225
  H      -7.887474      0.107090      7.770383
  H      -5.708419     -0.128432      8.337648
  H      -3.581218      0.877627      9.200715
  H      -5.689609      7.054852      8.557879
  H      -7.217068      6.154328      8.674223
  H      -8.061431      5.077233      6.687398
  H      -7.590834      3.598661      4.736023
  H      -3.807474      5.775407      7.063527
  H      -7.634088      3.699810      8.641714
  H      -2.516368     -4.574089      8.339980
  H      -4.113789     -3.771037      8.434459
  H      -4.005417     -5.455950      7.921442
  H      -1.411088     -4.110305      6.541479
  H       0.181955     -2.983628      5.269043
  H       1.008993     -2.426343      2.979813
  H      -2.152707     -2.486804     -0.543969
  H      -3.843142     -3.001817     -0.866391
  H      -5.744560     -1.914091      0.433897
  H      -6.490436      0.042776      1.792435
  H      -1.694331     -0.426628      0.696226
  H      -3.626879     -4.119541      3.582904
  H      -5.888954     -6.718948     13.515217
  H      -4.368533     -5.894419     13.136679
  H      -5.890263     -4.954179     13.249028
  H      -6.851251     -4.549041     11.330404
  H      -6.595672     -7.512452      9.163444
  H      -7.251288     -7.448365      6.749335
  H      -8.691983     -2.773726      4.989346
  H      -7.012662     -3.294599      4.940357
  H      -9.071094     -0.510440      4.038136
  H      -8.064007      1.631345      3.223097
  H      -5.227253     -1.531278      5.729071
  H      -7.167079     -3.242793      9.375289
  N      -4.887103      3.502383      2.312928
  H      -5.663811      3.630303      1.657566
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.170943929090
  N      -3.369563      3.960485      4.898039
  Mo     -4.126799      2.545327      3.553442
  N      -4.164247      0.942637      4.926124
  C      -3.095599      0.242817      5.604147
  C      -1.991504      1.227920      5.960760
  N      -1.596627      1.994422      4.779120
  C      -1.033263      3.315690      5.052363
  C      -2.121496      4.213034      5.599901
  C      -0.787293      1.246802      3.814740
  C      -1.181295      1.740630      2.429833
  N      -2.627891      1.709912      2.347830
  H      -1.823726      5.271051      5.497052
  H      -2.267954      4.033821      6.680270
  H      -0.665910      3.718925      4.099724
  H      -0.176965      3.267045      5.751375
  H      -0.724171      1.116416      1.650184
  H      -0.824541      2.767541      2.258970
  H      -1.023510      0.178534      3.897114
  H       0.293872      1.372491      4.010176
  H      -3.466567     -0.228632      6.528514
  H      -2.699823     -0.572880      4.969353
  H      -2.374684      1.925356      6.717577
  H      -1.128209      0.693426      6.401453
  C     -10.142447      0.743376      7.004656
  C      -9.099829      1.705294      7.527148
  O      -9.313254      2.918552      7.577533
  N      -7.929984      1.110738      7.937219
  C      -6.782323      1.726208      8.455574
  C      -5.630309      0.931334      8.610319
  C      -4.447621      1.486316      9.086715
  C      -4.407750      2.840659      9.401071
  F      -3.217960      3.371994      9.780398
  C      -5.530919      3.662871      9.256258
  C      -5.451231      5.145171      9.491978
  O      -4.873709      5.620602     10.453183
  C      -6.142018      6.056036      8.443925
  C      -5.968477      5.493595      7.059682
  C      -7.051685      4.943945      6.358085
  C      -6.804046      4.093072      5.283470
  N      -5.559262      3.798691      4.917006
  C      -4.512711      4.445884      5.474349
  C      -4.675352      5.325113      6.552520
  C      -6.722236      3.083867      8.796309
  C      -3.462831     -4.472757      7.893807
  C      -3.428197     -4.033580      6.445640
  O      -4.452217     -3.783540      5.809291
  N      -2.165114     -3.913994      5.911704
  C      -1.787963     -3.551524      4.600938
  C      -0.482887     -3.057563      4.418278
  C      -0.017456     -2.738521      3.148005
  C      -0.869829     -2.884434      2.060131
  F      -0.385139     -2.551702      0.832751
  C      -2.164638     -3.387621      2.194474
  C      -3.114268     -3.630464      1.053202
  O      -3.924379     -4.542008      1.114521
  C      -3.144273     -2.623290     -0.103483
  C      -3.654277     -1.333788      0.488648
  C      -5.026276     -1.198671      0.773731
  C      -5.449743     -0.125322      1.546088
  N      -4.589351      0.769548      2.037933
  C      -3.275108      0.699901      1.711915
  C      -2.769697     -0.347425      0.916465
  C      -2.614386     -3.719953      3.484334
  C      -5.504221     -5.900031     12.918883
  C      -5.708045     -6.214465     11.452659
  O      -5.148559     -7.155166     10.891181
  N      -6.555221     -5.350048     10.789355
  C      -6.881757     -5.379990      9.423452
  C      -6.892999     -6.571634      8.672884
  C      -7.238964     -6.534185      7.326691
  C      -7.560823     -5.323795      6.723450
  F      -7.948307     -5.360610      5.424633
  C      -7.540235     -4.111443      7.436734
  C      -7.717838     -2.745384      6.875817
  O      -7.893525     -1.799013      7.646010
  C      -7.699434     -2.534592      5.368588
  C      -7.212612     -1.166608      4.969400
  C      -8.003178     -0.265066      4.235450
  C      -7.431418      0.930210      3.791879
  N      -6.175108      1.260040      4.090149
  C      -5.403740      0.419583      4.825181
  C      -5.895477     -0.820001      5.273064
  C      -7.217284     -4.181434      8.800915
  H     -10.466272      1.082365      6.011253
  H      -9.789618     -0.293315      6.941492
  H     -11.017693      0.784683      7.669299
  H      -7.848757      0.101899      7.777837
  H      -5.671338     -0.128140      8.344295
  H      -3.544660      0.885141      9.202299
  H      -5.688479      7.049471      8.562362
  H      -7.210207      6.142399      8.697930
  H      -8.070668      5.051315      6.726285
  H      -7.614048      3.568309      4.775511
  H      -3.817700      5.778033      7.049200
  H      -7.613252      3.690254      8.668215
  H      -2.472963     -4.553135      8.355282
  H      -4.073767     -3.760526      8.463838
  H      -3.959037     -5.449402      7.965716
  H      -1.394134     -4.080085      6.553007
  H       0.181909     -2.948371      5.277620
  H       1.005303     -2.394001      2.986976
  H      -2.143396     -2.491925     -0.533482
  H      -3.828854     -3.020626     -0.862117
  H      -5.741274     -1.956566      0.455247
  H      -6.499785     -0.008975      1.818915
  H      -1.706019     -0.423796      0.692527
  H      -3.617526     -4.122364      3.594488
  H      -5.951696     -6.707850     13.515058
  H      -4.426413     -5.895700     13.129204
  H      -5.941656     -4.945200     13.234444
  H      -6.883687     -4.538744     11.307420
  H      -6.628484     -7.511980      9.146994
  H      -7.278843     -7.447724      6.730984
  H      -8.704684     -2.751374      4.970211
  H      -7.031913     -3.288881      4.924130
  H      -9.043940     -0.487564      4.001906
  H      -8.004319      1.639306      3.189505
  H      -5.232566     -1.541940      5.752124
  H      -7.194991     -3.242377      9.356598
  N      -4.939086      3.478729      2.318506
  H      -5.730715      3.602084      1.679687
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.171054814221
  N      -3.371545      3.954787      4.904486
  Mo     -4.128811      2.542076      3.556128
  N      -4.147937      0.933672      4.923121
  C      -3.074579      0.233815      5.593351
  C      -1.973291      1.222018      5.950883
  N      -1.587464      1.996264      4.771569
  C      -1.029944      3.319605      5.048548
  C      -2.121604      4.209452      5.603348
  C      -0.779385      1.257663      3.799766
  C      -1.182757      1.756335      2.418836
  N      -2.629621      1.717817      2.342768
  H      -1.829034      5.269287      5.504498
  H      -2.263643      4.024529      6.683317
  H      -0.667972      3.728823      4.096512
  H      -0.171125      3.272413      5.744617
  H      -0.726097      1.138291      1.634134
  H      -0.831714      2.785690      2.251319
  H      -1.009711      0.187899      3.878415
  H       0.302090      1.388454      3.989795
  H      -3.440612     -0.244370      6.515670
  H      -2.678157     -0.577271      4.951941
  H      -2.356738      1.913822      6.712716
  H      -1.105612      0.689321      6.385083
  C     -10.148206      0.762539      6.982873
  C      -9.102332      1.710505      7.523691
  O      -9.306759      2.924872      7.584991
  N      -7.939957      1.103085      7.936065
  C      -6.790237      1.707067      8.464091
  C      -5.642216      0.905628      8.620246
  C      -4.458771      1.454044      9.103746
  C      -4.413865      2.807453      9.422484
  F      -3.223011      3.332422      9.807662
  C      -5.532726      3.635036      9.276045
  C      -5.450197      5.117181      9.513469
  O      -4.873197      5.591062     10.475692
  C      -6.142606      6.028718      8.466587
  C      -5.971480      5.469699      7.080382
  C      -7.054922      4.919393      6.379838
  C      -6.807364      4.073230      5.301356
  N      -5.562170      3.785049      4.929605
  C      -4.516559      4.432700      5.486969
  C      -4.679508      5.307091      6.568786
  C      -6.724904      3.062733      8.810937
  C      -3.526978     -4.512505      7.842586
  C      -3.467555     -4.060379      6.399572
  O      -4.481195     -3.807378      5.749702
  N      -2.197344     -3.929949      5.884981
  C      -1.807651     -3.551998      4.582013
  C      -0.503939     -3.048622      4.414047
  C      -0.029946     -2.718347      3.149294
  C      -0.872728     -2.861970      2.052950
  F      -0.381583     -2.516650      0.831666
  C      -2.164821     -3.374624      2.173587
  C      -3.105326     -3.617287      1.024515
  O      -3.910259     -4.534173      1.075815
  C      -3.134404     -2.605051     -0.127248
  C      -3.649570     -1.321069      0.472102
  C      -5.021785     -1.192904      0.761157
  C      -5.447442     -0.125853      1.540992
  N      -4.589170      0.769893      2.034817
  C      -3.275023      0.706737      1.705345
  C      -2.767918     -0.334645      0.903593
  C      -2.622635     -3.716999      3.457480
  C      -5.528219     -5.820918     12.967561
  C      -5.718114     -6.163038     11.505612
  O      -5.156528     -7.116799     10.968627
  N      -6.552722     -5.306635     10.816639
  C      -6.865574     -5.356528      9.448034
  C      -6.868460     -6.557262      8.711831
  C      -7.204355     -6.536538      7.362540
  C      -7.525587     -5.334296      6.741918
  F      -7.907870     -5.389272      5.442159
  C      -7.513043     -4.112965      7.441287
  C      -7.692953     -2.751281      6.869605
  O      -7.875061     -1.802831      7.635263
  C      -7.675478     -2.545556      5.361244
  C      -7.193683     -1.175072      4.962307
  C      -7.983320     -0.272936      4.227135
  C      -7.411010      0.923859      3.785677
  N      -6.154781      1.252813      4.086640
  C      -5.385621      0.410886      4.822078
  C      -5.878113     -0.827328      5.268524
  C      -7.199097     -4.166648      8.808141
  H     -10.459699      1.112726      5.989451
  H      -9.803782     -0.276542      6.913363
  H     -11.029485      0.805648      7.639505
  H      -7.865441      0.095385      7.768973
  H      -5.686473     -0.153180      8.349632
  H      -3.558671      0.848875      9.221230
  H      -5.690155      7.022647      8.584852
  H      -7.210328      6.113618      8.722951
  H      -8.073115      5.021924      6.751503
  H      -7.617611      3.548120      4.793854
  H      -3.822131      5.761522      7.064471
  H      -7.612375      3.673862      8.681057
  H      -2.545277     -4.599820      8.319479
  H      -4.145621     -3.803243      8.408819
  H      -4.026207     -5.488471      7.897887
  H      -1.433772     -4.099540      6.534236
  H       0.153480     -2.942174      5.279378
  H       0.992401     -2.367313      2.998621
  H      -2.132712     -2.467816     -0.553801
  H      -3.815910     -2.999757     -0.889942
  H      -5.734518     -1.952077      0.440759
  H      -6.497335     -0.015356      1.817671
  H      -1.704247     -0.405959      0.677004
  H      -3.623665     -4.125387      3.556927
  H      -5.980022     -6.617871     13.574832
  H      -4.452162     -5.811187     13.187284
  H      -5.968971     -4.860726     13.261174
  H      -6.884766     -4.485983     11.317652
  H      -6.605698     -7.491021      9.199403
  H      -7.238665     -7.457644      6.777754
  H      -8.678538     -2.768787      4.960776
  H      -7.003720     -3.297715      4.919058
  H      -9.023599     -0.495292      3.991581
  H      -7.982441      1.633533      3.183004
  H      -5.214818     -1.547760      5.747773
  H      -7.184147     -3.221104      9.352895
  N      -4.946752      3.480003      2.327558
  H      -5.742828      3.605263      1.694227
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.171209170819
  N      -3.386525      3.947123      4.893791
  Mo     -4.149597      2.525136      3.555580
  N      -4.129375      0.918570      4.927278
  C      -3.046403      0.225428      5.588169
  C      -1.949919      1.222183      5.938351
  N      -1.581490      2.000178      4.756681
  C      -1.035816      3.329736      5.026752
  C      -2.133084      4.212060      5.584383
  C      -0.777913      1.271823      3.774520
  C      -1.199578      1.773636      2.399004
  N      -2.646575      1.717915      2.333911
  H      -1.848738      5.273792      5.481922
  H      -2.268353      4.028588      6.665434
  H      -0.683893      3.739790      4.071488
  H      -0.172350      3.293945      5.717920
  H      -0.742911      1.165129      1.607023
  H      -0.860738      2.807381      2.234288
  H      -0.998194      0.199931      3.851008
  H       0.304514      1.411450      3.952721
  H      -3.402634     -0.258121      6.511094
  H      -2.647349     -0.580202      4.941835
  H      -2.332635      1.910166      6.704131
  H      -1.074516      0.695682      6.364856
  C     -10.115119      0.747201      6.997124
  C      -9.079154      1.697231      7.552192
  O      -9.293543      2.909240      7.623460
  N      -7.912811      1.095185      7.961268
  C      -6.765664      1.704371      8.489284
  C      -5.612510      0.909094      8.642975
  C      -4.430884      1.464938      9.122641
  C      -4.392424      2.819592      9.437421
  F      -3.203165      3.352374      9.817076
  C      -5.515813      3.641009      9.291248
  C      -5.439863      5.125687      9.517352
  O      -4.863152      5.609675     10.474588
  C      -6.143602      6.025534      8.466782
  C      -5.980263      5.458254      7.082706
  C      -7.065871      4.897865      6.393940
  C      -6.821271      4.046280      5.319267
  N      -5.577056      3.763890      4.939718
  C      -4.531597      4.420652      5.484012
  C      -4.691711      5.301056      6.561306
  C      -6.706931      3.060823      8.834014
  C      -3.487941     -4.515274      7.833665
  C      -3.440930     -4.066385      6.389088
  O      -4.460442     -3.832346      5.742294
  N      -2.174662     -3.912565      5.871212
  C      -1.792173     -3.528077      4.567608
  C      -0.496304     -3.003506      4.401062
  C      -0.024381     -2.668426      3.136833
  C      -0.862576     -2.827373      2.039005
  F      -0.376923     -2.474112      0.817888
  C      -2.145381     -3.361531      2.157779
  C      -3.077228     -3.620494      1.005470
  O      -3.866857     -4.550839      1.052175
  C      -3.117899     -2.605721     -0.143786
  C      -3.644987     -1.329635      0.462782
  C      -5.016361     -1.219205      0.763818
  C      -5.447440     -0.160781      1.552052
  N      -4.595816      0.744488      2.040129
  C      -3.284866      0.698415      1.700478
  C      -2.772013     -0.335088      0.891921
  C      -2.601960     -3.707947      3.441198
  C      -5.614008     -5.823702     12.990940
  C      -5.797703     -6.174817     11.530196
  O      -5.251939     -7.145301     11.006464
  N      -6.604200     -5.305319     10.825162
  C      -6.903354     -5.357419      9.453850
  C      -6.912643     -6.559766      8.720385
  C      -7.239941     -6.538925      7.369078
  C      -7.548089     -5.335443      6.743684
  F      -7.930322     -5.391755      5.443868
  C      -7.527871     -4.112072      7.440899
  C      -7.696368     -2.748121      6.870872
  O      -7.879376     -1.801753      7.638369
  C      -7.683428     -2.539549      5.362668
  C      -7.189249     -1.172515      4.965114
  C      -7.969929     -0.262214      4.229668
  C      -7.386992      0.929806      3.788955
  N      -6.127558      1.244684      4.091355
  C      -5.365823      0.395378      4.827275
  C      -5.870435     -0.837749      5.274140
  C      -7.221846     -4.166091      8.809194
  H     -10.420800      1.102860      6.003652
  H      -9.764027     -0.289261      6.921969
  H     -11.001571      0.780194      7.647415
  H      -7.831072      0.089322      7.788852
  H      -5.651439     -0.150729      8.373451
  H      -3.527038      0.865098      9.239568
  H      -5.695603      7.022717      8.574183
  H      -7.209858      6.107488      8.730092
  H      -8.081597      4.995846      6.773310
  H      -7.632503      3.513597      4.820965
  H      -3.833691      5.764925      7.046892
  H      -7.597581      3.667132      8.704227
  H      -2.502858     -4.587917      8.305527
  H      -4.112679     -3.811249      8.400483
  H      -3.972432     -5.497573      7.897313
  H      -1.407368     -4.067931      6.519768
  H       0.158271     -2.886323      5.267160
  H       0.993214     -2.302707      2.987441
  H      -2.118093     -2.455969     -0.570992
  H      -3.796362     -3.004281     -0.907065
  H      -5.722448     -1.986480      0.448179
  H      -6.496046     -0.064959      1.840040
  H      -1.708834     -0.393651      0.658495
  H      -3.596577     -4.132482      3.538518
  H      -6.090563     -6.603904     13.600957
  H      -4.540038     -5.837620     13.220944
  H      -6.033948     -4.850496     13.271580
  H      -6.927616     -4.475886     11.317540
  H      -6.661894     -7.494376      9.212142
  H      -7.280599     -7.461418      6.786518
  H      -8.688474     -2.754962      4.962816
  H      -7.019148     -3.296925      4.917424
  H      -9.012413     -0.473993      3.994543
  H      -7.950856      1.644863      3.186068
  H      -5.213485     -1.564469      5.752484
  H      -7.203368     -3.219869      9.352513
  N      -4.985813      3.455159      2.332189
  H      -5.790991      3.573184      1.708490
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.171332905456
  N      -3.394811      3.941869      4.892117
  Mo     -4.160915      2.515226      3.558501
  N      -4.120480      0.908283      4.931537
  C      -3.033011      0.218501      5.588026
  C      -1.939424      1.219416      5.936163
  N      -1.578985      2.000225      4.754501
  C      -1.039904      3.332711      5.022551
  C      -2.140546      4.211060      5.580440
  C      -0.777152      1.278372      3.766763
  C      -1.207044      1.783926      2.394621
  N      -2.653847      1.718975      2.333613
  H      -1.859671      5.273649      5.477218
  H      -2.274237      4.027721      6.661703
  H      -0.691913      3.743625      4.066317
  H      -0.175080      3.302473      5.712352
  H      -0.749423      1.181876      1.598319
  H      -0.874582      2.820228      2.233542
  H      -0.992425      0.205264      3.840298
  H       0.305638      1.422201      3.939667
  H      -3.384955     -0.268477      6.510716
  H      -2.631990     -0.583675      4.938904
  H      -2.322415      1.904788      6.704273
  H      -1.060481      0.695694      6.358975
  C     -10.099325      0.737349      7.006113
  C      -9.070845      1.690420      7.569248
  O      -9.293726      2.900455      7.647420
  N      -7.900631      1.093586      7.974856
  C      -6.755331      1.707189      8.502454
  C      -5.598891      0.916326      8.653315
  C      -4.418113      1.476179      9.130160
  C      -4.383580      2.831081      9.444128
  F      -3.195194      3.368420      9.820294
  C      -5.509902      3.648569      9.299619
  C      -5.437826      5.134511      9.519813
  O      -4.862670      5.624183     10.474965
  C      -6.146542      6.027368      8.466316
  C      -5.986254      5.454367      7.084134
  C      -7.072614      4.888289      6.401318
  C      -6.828968      4.032578      5.329831
  N      -5.585093      3.752331      4.947553
  C      -4.539747      4.413966      5.485149
  C      -4.699022      5.298855      6.558905
  C      -6.700632      3.063924      8.846936
  C      -3.481998     -4.526536      7.810977
  C      -3.436376     -4.077948      6.366152
  O      -4.456494     -3.852517      5.717495
  N      -2.170298     -3.913846      5.850666
  C      -1.786756     -3.524618      4.548607
  C      -0.493697     -2.991098      4.387373
  C      -0.019045     -2.651222      3.125445
  C      -0.852484     -2.813382      2.024335
  F      -0.366292     -2.453597      0.805397
  C      -2.131578     -3.356617      2.137717
  C      -3.057415     -3.618494      0.981346
  O      -3.839247     -4.555679      1.020821
  C      -3.103061     -2.597361     -0.162058
  C      -3.637204     -1.328208      0.453121
  C      -5.008313     -1.228948      0.759541
  C      -5.443566     -0.177572      1.554610
  N      -4.596679      0.731945      2.042988
  C      -3.286752      0.696377      1.699452
  C      -2.769645     -0.330399      0.885040
  C      -2.591040     -3.708225      3.418675
  C      -5.655002     -5.818149     13.012251
  C      -5.835899     -6.174676     11.552392
  O      -5.302525     -7.156491     11.036826
  N      -6.625269     -5.297494     10.838069
  C      -6.917974     -5.352204      9.465739
  C      -6.928529     -6.555995      8.734803
  C      -7.251497     -6.536879      7.382566
  C      -7.555225     -5.333985      6.753598
  F      -7.937293     -5.392669      5.453808
  C      -7.533139     -4.108849      7.448396
  C      -7.698564     -2.744958      6.876901
  O      -7.882976     -1.797960      7.643453
  C      -7.687789     -2.538383      5.368362
  C      -7.187232     -1.174160      4.968778
  C      -7.961582     -0.262876      4.227498
  C      -7.372470      0.925101      3.784243
  N      -6.112699      1.234366      4.090582
  C      -5.356208      0.384571      4.832122
  C      -5.867821     -0.844758      5.281964
  C      -7.230709     -4.161175      8.817523
  H     -10.402852      1.095735      6.012870
  H      -9.742250     -0.296821      6.927343
  H     -10.988518      0.762468      7.653029
  H      -7.813246      0.088641      7.798651
  H      -5.634747     -0.143294      8.383506
  H      -3.511902      0.879519      9.245417
  H      -5.700756      7.026215      8.567312
  H      -7.212153      6.108208      8.732593
  H      -8.087251      4.984488      6.783936
  H      -7.640519      3.495513      4.836535
  H      -3.841018      5.767976      7.039392
  H      -7.593435      3.667220      8.718502
  H      -2.496616     -4.594162      8.282897
  H      -4.109663     -3.824897      8.377104
  H      -3.961021     -5.511046      7.877160
  H      -1.403537     -4.063962      6.501145
  H       0.157394     -2.871632      5.255792
  H       0.997066     -2.279503      2.980221
  H      -2.103932     -2.438962     -0.587938
  H      -3.779033     -2.994706     -0.928122
  H      -5.710129     -1.999881      0.443332
  H      -6.491721     -0.090731      1.847466
  H      -1.706617     -0.380887      0.648755
  H      -3.583042     -4.139954      3.511043
  H      -6.148850     -6.586091     13.624059
  H      -4.582760     -5.849514     13.248649
  H      -6.059184     -4.835978     13.284570
  H      -6.943021     -4.462692     11.325072
  H      -6.681886     -7.490068      9.229495
  H      -7.293621     -7.460685      6.802090
  H      -8.693624     -2.750860      4.968953
  H      -7.027318     -3.299405      4.923200
  H      -9.004287     -0.470658      3.990039
  H      -7.930627      1.640124      3.176248
  H      -5.215133     -1.573510      5.763810
  H      -7.211715     -3.214048      9.359183
  N      -5.005596      3.442168      2.337869
  H      -5.814868      3.556535      1.718576
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.171487518375
  N      -3.408741      3.936619      4.886075
  Mo     -4.179998      2.502979      3.559745
  N      -4.107920      0.896463      4.935162
  C      -3.012839      0.212045      5.583698
  C      -1.923842      1.219694      5.927804
  N      -1.576523      2.004636      4.745734
  C      -1.047625      3.341573      5.010113
  C      -2.152867      4.213107      5.569459
  C      -0.777395      1.292511      3.749850
  C      -1.221173      1.801744      2.383047
  N      -2.667431      1.722412      2.329673
  H      -1.878094      5.277147      5.464721
  H      -2.282689      4.029967      6.651226
  H      -0.706551      3.753757      4.052072
  H      -0.180198      3.320005      5.697047
  H      -0.762692      1.208735      1.580530
  H      -0.899033      2.841797      2.225875
  H      -0.983910      0.217461      3.820244
  H       0.305795      1.443926      3.914004
  H      -3.357066     -0.280395      6.506379
  H      -2.609247     -0.584636      4.929766
  H      -2.306952      1.901083      6.699565
  H      -1.039008      0.700760      6.344409
  C     -10.072981      0.721057      7.020261
  C      -9.054549      1.678332      7.593712
  O      -9.289167      2.885464      7.681386
  N      -7.878854      1.088896      7.994163
  C      -6.735975      1.708929      8.520492
  C      -5.574803      0.924427      8.666527
  C      -4.394966      1.489829      9.138492
  C      -4.365785      2.844972      9.451490
  F      -3.178439      3.388667      9.821999
  C      -5.496408      3.656920      9.310467
  C      -5.429223      5.144384      9.523200
  O      -4.854107      5.641178     10.474547
  C      -6.146328      6.028540      8.467681
  C      -5.992371      5.448654      7.087547
  C      -7.080918      4.875250      6.414329
  C      -6.840600      4.014796      5.346056
  N      -5.598021      3.737891      4.957503
  C      -4.551680      4.405786      5.484986
  C      -4.707794      5.295925      6.554831
  C      -6.686837      3.066028      8.864780
  C      -3.478035     -4.542465      7.786805
  C      -3.432898     -4.093827      6.341902
  O      -4.453172     -3.879974      5.690114
  N      -2.166975     -3.914621      5.830808
  C      -1.781609     -3.518327      4.531189
  C      -0.492947     -2.971528      4.377715
  C      -0.014525     -2.624761      3.119052
  C      -0.840843     -2.792120      2.013156
  F      -0.353827     -2.422955      0.797423
  C      -2.114322     -3.348870      2.118760
  C      -3.031466     -3.616029      0.956859
  O      -3.803163     -4.561886      0.988136
  C      -3.082811     -2.588673     -0.180757
  C      -3.626866     -1.327860      0.442929
  C      -4.997808     -1.244036      0.755570
  C      -5.439916     -0.201346      1.557758
  N      -4.600370      0.715174      2.045419
  C      -3.291326      0.694189      1.697103
  C      -2.767198     -0.324347      0.876932
  C      -2.577671     -3.707756      3.396160
  C      -5.719207     -5.814549     13.039646
  C      -5.894255     -6.178203     11.580736
  O      -5.376738     -7.174643     11.076843
  N      -6.658285     -5.290501     10.852695
  C      -6.939667     -5.347947      9.478444
  C      -6.950522     -6.553216      8.750205
  C      -7.265196     -6.535719      7.396207
  C      -7.562054     -5.333337      6.762523
  F      -7.941526     -5.394492      5.462054
  C      -7.538917     -4.106235      7.454797
  C      -7.699680     -2.742189      6.881667
  O      -7.887280     -1.794703      7.647200
  C      -7.690402     -2.537375      5.372671
  C      -7.182129     -1.176292      4.971898
  C      -7.948988     -0.263350      4.224357
  C      -7.352935      0.920263      3.779071
  N      -6.092778      1.222356      4.090325
  C      -5.342293      0.371408      4.837596
  C      -5.862150     -0.853498      5.290458
  C      -7.243673     -4.157029      8.825540
  H     -10.373246      1.082563      6.026995
  H      -9.708000     -0.310069      6.937482
  H     -10.965926      0.736244      7.662306
  H      -7.783724      0.085229      7.812700
  H      -5.606379     -0.134779      8.396339
  H      -3.485379      0.897558      9.250356
  H      -5.703375      7.029487      8.560068
  H      -7.210639      6.107800      8.739600
  H      -8.093337      4.968754      6.803312
  H      -7.653391      3.472100      4.860722
  H      -3.849022      5.771819      7.027140
  H      -7.582810      3.665010      8.738971
  H      -2.492831     -4.602792      8.259950
  H      -4.110775     -3.844769      8.351407
  H      -3.949146     -5.530133      7.855244
  H      -1.401345     -4.057265      6.484384
  H       0.152971     -2.848453      5.249493
  H       0.999190     -2.243981      2.979868
  H      -2.084289     -2.419561     -0.604167
  H      -3.754801     -2.985772     -0.950379
  H      -5.693028     -2.020966      0.439533
  H      -6.487511     -0.127083      1.856516
  H      -1.704319     -0.363573      0.637433
  H      -3.565551     -4.150298      3.481263
  H      -6.233434     -6.567901     13.652753
  H      -4.649766     -5.865452     13.285440
  H      -6.105621     -4.822444     13.301322
  H      -6.968936     -4.448687     11.332219
  H      -6.710168     -7.486768      9.248740
  H      -7.307989     -7.461023      6.818057
  H      -8.696780     -2.746282      4.972813
  H      -7.033990     -3.302512      4.927463
  H      -8.991970     -0.466194      3.984164
  H      -7.904453      1.635632      3.165751
  H      -5.214452     -1.584805      5.776032
  H      -7.225059     -3.208978      9.365506
  N      -5.037564      3.425075      2.343430
  H      -5.853820      3.534400      1.732136
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.171661592184
  N      -3.419981      3.929719      4.883526
  Mo     -4.195703      2.490795      3.562462
  N      -4.100006      0.883812      4.938576
  C      -2.999793      0.203009      5.581730
  C      -1.914220      1.215179      5.924674
  N      -1.575426      2.004057      4.743495
  C      -1.054622      3.344144      5.006101
  C      -2.163591      4.210985      5.564772
  C      -0.777909      1.300630      3.741250
  C      -1.230920      1.815460      2.379141
  N      -2.676454      1.724868      2.329653
  H      -1.892486      5.275897      5.459283
  H      -2.292358      4.028169      6.646721
  H      -0.717549      3.757248      4.047153
  H      -0.186149      3.329223      5.691976
  H      -0.770905      1.231257      1.571107
  H      -0.916596      2.858650      2.227687
  H      -0.978155      0.224082      3.807191
  H       0.305472      1.457165      3.899747
  H      -3.339216     -0.294157      6.503693
  H      -2.593806     -0.589085      4.923949
  H      -2.297934      1.893011      6.699415
  H      -1.025645      0.699134      6.337131
  C     -10.056658      0.710282      7.035593
  C      -9.045868      1.670675      7.616775
  O      -9.290165      2.875202      7.713232
  N      -7.865140      1.087280      8.011208
  C      -6.723603      1.712672      8.535400
  C      -5.558439      0.933459      8.676349
  C      -4.378916      1.503253      9.143140
  C      -4.353648      2.858530      9.455450
  F      -3.166795      3.407273      9.820247
  C      -5.487742      3.666086      9.318331
  C      -5.423881      5.154883      9.524557
  O      -4.849119      5.657442     10.472950
  C      -6.146575      6.032004      8.466698
  C      -5.997196      5.445408      7.088926
  C      -7.087474      4.866353      6.423317
  C      -6.849768      4.000800      5.358793
  N      -5.608175      3.725132      4.966546
  C      -4.560761      4.397978      5.485711
  C      -4.714406      5.293461      6.551361
  C      -6.678460      3.070164      8.879499
  C      -3.488569     -4.563053      7.754565
  C      -3.438073     -4.112479      6.310460
  O      -4.455881     -3.906676      5.652872
  N      -2.170570     -3.920488      5.807573
  C      -1.779672     -3.516617      4.511735
  C      -0.494111     -2.959345      4.368721
  C      -0.009369     -2.605147      3.114428
  C      -0.827120     -2.774720      2.002250
  F      -0.336452     -2.396384      0.790878
  C      -2.096358     -3.342020      2.097570
  C      -3.004324     -3.611002      0.928999
  O      -3.767195     -4.564234      0.950439
  C      -3.059360     -2.576300     -0.201889
  C      -3.612132     -1.323951      0.431037
  C      -4.983171     -1.254316      0.747414
  C      -5.432377     -0.220784      1.556919
  N      -4.600166      0.701091      2.046600
  C      -3.291146      0.693515      1.695884
  C      -2.759774     -0.316370      0.869823
  C      -2.566042     -3.708633      3.370258
  C      -5.760224     -5.804337     13.064294
  C      -5.932834     -6.175092     11.606804
  O      -5.429600     -7.183720     11.112557
  N      -6.676885     -5.279730     10.868080
  C      -6.951422     -5.340772      9.492832
  C      -6.963687     -6.548010      8.768168
  C      -7.273832     -6.533418      7.413288
  C      -7.566297     -5.332257      6.774898
  F      -7.945875     -5.396933      5.474611
  C      -7.541393     -4.102750      7.463637
  C      -7.700189     -2.739362      6.887684
  O      -7.889413     -1.790400      7.651529
  C      -7.694421     -2.537763      5.378014
  C      -7.180608     -1.179606      4.974853
  C      -7.941718     -0.265400      4.222609
  C      -7.339881      0.914299      3.774932
  N      -6.079183      1.210302      4.089590
  C      -5.333433      0.358335      4.841440
  C      -5.860105     -0.862544      5.296795
  C      -7.249567     -4.150694      8.835291
  H     -10.355740      1.075043      6.043033
  H      -9.685162     -0.318163      6.948279
  H     -10.951699      0.716679      7.674863
  H      -7.764036      0.084576      7.825060
  H      -5.586763     -0.125278      8.405888
  H      -3.466599      0.914405      9.251326
  H      -5.705240      7.034328      8.551711
  H      -7.209889      6.111037      8.742623
  H      -8.098285      4.958985      6.816570
  H      -7.663629      3.453909      4.879741
  H      -3.855101      5.774632      7.017242
  H      -7.577062      3.665717      8.756845
  H      -2.505457     -4.617845      8.232654
  H      -4.127920     -3.869570      8.316157
  H      -3.953246     -5.553403      7.821688
  H      -1.408141     -4.057979      6.466053
  H       0.145381     -2.834828      5.245029
  H       1.002764     -2.217088      2.983330
  H      -2.061075     -2.397482     -0.622082
  H      -3.727405     -2.971622     -0.975794
  H      -5.672087     -2.035894      0.429100
  H      -6.479787     -0.158073      1.859411
  H      -1.696810     -0.345432      0.629003
  H      -3.550776     -4.159700      3.446279
  H      -6.292724     -6.543137     13.679499
  H      -4.693463     -5.874023     13.317149
  H      -6.128810     -4.803053     13.316422
  H      -6.980827     -4.431836     11.341192
  H      -6.727559     -7.480526      9.270486
  H      -7.318002     -7.460606      6.838236
  H      -8.701784     -2.744216      4.979411
  H      -7.041960     -3.306646      4.932383
  H      -8.985111     -0.464021      3.980924
  H      -7.885938      1.629816      3.157165
  H      -5.216483     -1.596005      5.785160
  H      -7.230596     -3.201326      9.372849
  N      -5.062870      3.409520      2.349565
  H      -5.883824      3.514453      1.743559
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.171904619341
  N      -3.431821      3.922875      4.880613
  Mo     -4.212475      2.478544      3.564728
  N      -4.093666      0.870880      4.941470
  C      -2.988586      0.193580      5.579493
  C      -1.906457      1.210029      5.922287
  N      -1.575137      2.003103      4.742589
  C      -1.062650      3.346181      5.003905
  C      -2.175456      4.208544      5.560632
  C      -0.778827      1.308801      3.734323
  C      -1.240530      1.829476      2.377082
  N      -2.685028      1.727455      2.330679
  H      -1.907518      5.274189      5.454450
  H      -2.304202      4.026284      6.642690
  H      -0.728642      3.760105      4.044360
  H      -0.193820      3.337970      5.689514
  H      -0.778554      1.254473      1.563605
  H      -0.934168      2.875798      2.231831
  H      -0.972639      0.230727      3.795464
  H       0.304633      1.470570      3.887532
  H      -3.323644     -0.308707      6.500429
  H      -2.579901     -0.593562      4.917763
  H      -2.291106      1.884096      6.699991
  H      -1.014607      0.696486      6.331066
  C     -10.047724      0.703359      7.057587
  C      -9.043207      1.666436      7.644747
  O      -9.297384      2.867982      7.752126
  N      -7.856416      1.088965      8.029635
  C      -6.714805      1.719394      8.549203
  C      -5.545600      0.945183      8.681582
  C      -4.365049      1.518498      9.140476
  C      -4.342395      2.873529      9.453322
  F      -3.154992      3.426602      9.809895
  C      -5.479941      3.677175      9.323644
  C      -5.418008      5.167106      9.523809
  O      -4.842565      5.674767     10.468916
  C      -6.145896      6.037760      8.464070
  C      -6.001240      5.444182      7.088872
  C      -7.093566      4.860121      6.430732
  C      -6.858980      3.989152      5.370179
  N      -5.618537      3.713680      4.974647
  C      -4.569480      4.390653      5.485759
  C      -4.720116      5.291774      6.546983
  C      -6.672232      3.077060      8.893942
  C      -3.503266     -4.589557      7.719695
  C      -3.445104     -4.136219      6.276814
  O      -4.459282     -3.936724      5.612359
  N      -2.175309     -3.932399      5.783964
  C      -1.776837     -3.520586      4.492792
  C      -0.494198     -2.953204      4.362237
  C      -0.001850     -2.590135      3.113305
  C      -0.809822     -2.760359      1.993803
  F      -0.314332     -2.371512      0.787800
  C      -2.074935     -3.337902      2.076943
  C      -2.973279     -3.606562      0.901015
  O      -3.727339     -4.566932      0.911320
  C      -3.031723     -2.563313     -0.222036
  C      -3.593402     -1.320042      0.420733
  C      -4.964876     -1.265001      0.739284
  C      -5.422505     -0.240749      1.555188
  N      -4.598638      0.687035      2.047169
  C      -3.288852      0.692849      1.696047
  C      -2.748764     -0.308497      0.865451
  C      -2.552125     -3.713816      3.343818
  C      -5.793950     -5.796664     13.086576
  C      -5.965765     -6.173198     11.630415
  O      -5.478290     -7.193706     11.144611
  N      -6.689678     -5.269498     10.882476
  C      -6.959224     -5.333102      9.506554
  C      -6.972942     -6.541700      8.784580
  C      -7.280046     -6.529226      7.429215
  C      -7.569726     -5.329093      6.787327
  F      -7.950191     -5.396334      5.487435
  C      -7.543329     -4.097712      7.473298
  C      -7.702408     -2.735057      6.894891
  O      -7.892274     -1.784388      7.657209
  C      -7.701102     -2.536712      5.384475
  C      -7.181570     -1.181776      4.978660
  C      -7.937446     -0.265699      4.223119
  C      -7.329893      0.909860      3.772788
  N      -6.068185      1.198990      4.089583
  C      -5.326488      0.345441      4.844938
  C      -5.860115     -0.871311      5.302625
  C      -7.253010     -4.143517      8.845542
  H     -10.347631      1.071914      6.066540
  H      -9.670041     -0.322344      6.964445
  H     -10.943464      0.700776      7.695870
  H      -7.749953      0.087243      7.837821
  H      -5.571639     -0.112629      8.410127
  H      -3.450012      0.932588      9.241901
  H      -5.705597      7.041151      8.541658
  H      -7.208160      6.117177      8.744021
  H      -8.102803      4.952965      6.827891
  H      -7.674184      3.438855      4.897114
  H      -3.860038      5.777572      7.006536
  H      -7.573552      3.669585      8.777341
  H      -2.523085     -4.638201      8.204460
  H      -4.150761     -3.901359      8.277334
  H      -3.960602     -5.582989      7.784292
  H      -1.417215     -4.065505      6.448406
  H       0.137873     -2.828173      5.243853
  H       1.008689     -2.194644      2.991886
  H      -2.033641     -2.374360     -0.638438
  H      -3.695557     -2.956096     -1.000790
  H      -5.646878     -2.051236      0.417628
  H      -6.469998     -0.189796      1.860095
  H      -1.685489     -0.327230      0.624855
  H      -3.533649     -4.173505      3.408981
  H      -6.344180     -6.520867     13.703529
  H      -4.730086     -5.885714     13.345555
  H      -6.143806     -4.786679     13.330421
  H      -6.986169     -4.415968     11.350158
  H      -6.739746     -7.473368      9.289746
  H      -7.325299     -7.457898      6.856711
  H      -8.709928     -2.740054      4.988034
  H      -7.053509     -3.309729      4.937584
  H      -8.981558     -0.459611      3.980941
  H      -7.870753      1.625819      3.151211
  H      -5.220589     -1.607281      5.793291
  H      -7.233603     -3.193224      9.381348
  N      -5.088062      3.394284      2.354654
  H      -5.913209      3.494460      1.753323
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.172178971107
  N      -3.428372      3.917508      4.884650
  Mo     -4.208200      2.472825      3.568530
  N      -4.089419      0.862887      4.945239
  C      -2.985621      0.184751      5.584805
  C      -1.902944      1.199840      5.931230
  N      -1.568801      1.994133      4.753867
  C      -1.058211      3.337443      5.017297
  C      -2.173708      4.200960      5.569572
  C      -0.773060      1.301730      3.743641
  C      -1.233000      1.827134      2.386692
  N      -2.677546      1.724607      2.336963
  H      -1.903890      5.266268      5.464750
  H      -2.307371      4.018671      6.651057
  H      -0.720738      3.751902      4.059234
  H      -0.191907      3.330307      5.706165
  H      -0.769402      1.255424      1.571785
  H      -0.926599      2.873986      2.246031
  H      -0.968607      0.223717      3.801042
  H       0.310737      1.461257      3.897468
  H      -3.322815     -0.318940      6.504307
  H      -2.575908     -0.601345      4.922751
  H      -2.288145      1.873218      6.709300
  H      -1.012986      0.684010      6.341576
  C     -10.076489      0.722947      7.069971
  C      -9.069117      1.683595      7.656441
  O      -9.323652      2.884366      7.771113
  N      -7.880030      1.104690      8.032353
  C      -6.735331      1.732869      8.547761
  C      -5.566583      0.957145      8.673321
  C      -4.383026      1.528236      9.127457
  C      -4.357187      2.882666      9.442939
  F      -3.167644      3.433904      9.795205
  C      -5.494291      3.687619      9.319579
  C      -5.431277      5.177525      9.518260
  O      -4.857593      5.686820     10.463459
  C      -6.155660      6.044945      8.453856
  C      -6.007550      5.446276      7.081334
  C      -7.097544      4.859541      6.421842
  C      -6.858795      3.984751      5.365530
  N      -5.616562      3.708291      4.975192
  C      -4.570036      4.386714      5.486486
  C      -4.724803      5.291340      6.544306
  C      -6.689165      3.089729      8.894271
  C      -3.481413     -4.599301      7.701520
  C      -3.427790     -4.149741      6.257153
  O      -4.443660     -3.953686      5.593861
  N      -2.158959     -3.943477      5.762486
  C      -1.761446     -3.531965      4.471060
  C      -0.480226     -2.961250      4.341408
  C       0.011376     -2.594399      3.093371
  C      -0.796104     -2.764579      1.973577
  F      -0.302315     -2.372109      0.768101
  C      -2.059657     -3.345503      2.055606
  C      -2.957987     -3.610468      0.878745
  O      -3.706543     -4.574926      0.881721
  C      -3.022718     -2.557966     -0.235450
  C      -3.585837     -1.320345      0.417814
  C      -4.956643     -1.268680      0.739908
  C      -5.413570     -0.247389      1.560040
  N      -4.590034      0.681297      2.051486
  C      -3.282097      0.689067      1.699830
  C      -2.742169     -0.310142      0.866368
  C      -2.535985     -3.726006      3.321440
  C      -5.781364     -5.807922     13.090166
  C      -5.961911     -6.180061     11.633954
  O      -5.485327     -7.203833     11.144194
  N      -6.680965     -5.268960     10.890552
  C      -6.957830     -5.329314      9.515941
  C      -6.979665     -6.536754      8.792434
  C      -7.293353     -6.521452      7.438683
  C      -7.582158     -5.319527      6.799983
  F      -7.968559     -5.383049      5.501715
  C      -7.548372     -4.089181      7.487342
  C      -7.708789     -2.725951      6.910611
  O      -7.890233     -1.774288      7.673689
  C      -7.713618     -2.528666      5.400132
  C      -7.187934     -1.177379      4.989730
  C      -7.942095     -0.257526      4.237229
  C      -7.330102      0.914172      3.783453
  N      -6.065661      1.196357      4.095449
  C      -5.324130      0.339683      4.848790
  C      -5.863040     -0.874377      5.308262
  C      -7.250569     -4.137574      8.858073
  H     -10.380747      1.095750      6.081892
  H      -9.699478     -0.302424      6.970682
  H     -10.969287      0.717756      7.712269
  H      -7.775062      0.103358      7.837320
  H      -5.595485     -0.099884      8.399743
  H      -3.468313      0.941019      9.223522
  H      -5.715057      7.048448      8.528439
  H      -7.218475      6.125920      8.731483
  H      -8.108287      4.953990      6.814833
  H      -7.672353      3.433089      4.891174
  H      -3.866406      5.779155      7.004870
  H      -7.590316      3.683588      8.783337
  H      -2.500002     -4.639184      8.184958
  H      -4.132776     -3.913929      8.257843
  H      -3.930806     -5.596054      7.771244
  H      -1.400336     -4.072247      6.427213
  H       0.151296     -2.835195      5.223292
  H       1.020585     -2.195382      2.972970
  H      -2.026125     -2.363072     -0.652752
  H      -3.687378     -2.946305     -1.015709
  H      -5.638516     -2.054231      0.416350
  H      -6.460450     -0.198300      1.867700
  H      -1.679081     -0.327057      0.625206
  H      -3.516083     -4.189079      3.385477
  H      -6.343620     -6.522859     13.707201
  H      -4.718989     -5.915989     13.347632
  H      -6.113256     -4.792173     13.335366
  H      -6.969857     -4.414269     11.360743
  H      -6.747223     -7.469824      9.295469
  H      -7.344264     -7.449282      6.865417
  H      -8.725467     -2.726649      5.008726
  H      -7.073446     -3.306317      4.951386
  H      -8.988199     -0.445930      3.999375
  H      -7.868778      1.632269      3.162402
  H      -5.226207     -1.613432      5.798205
  H      -7.225351     -3.188224      9.395257
  N      -5.083793      3.388308      2.357851
  H      -5.907195      3.484726      1.753531
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.172519898911
  N      -3.434465      3.911899      4.885399
  Mo     -4.217152      2.464354      3.572218
  N      -4.089819      0.852860      4.948758
  C      -2.985090      0.175553      5.587738
  C      -1.903076      1.191102      5.936967
  N      -1.568968      1.988092      4.762123
  C      -1.062979      3.332519      5.026431
  C      -2.181320      4.195629      5.573410
  C      -0.773850      1.301243      3.748365
  C      -1.235317      1.833697      2.394148
  N      -2.679221      1.726297      2.342501
  H      -1.910823      5.260800      5.468655
  H      -2.319114      4.014417      6.654607
  H      -0.723493      3.747148      4.069198
  H      -0.198751      3.329063      5.718020
  H      -0.769359      1.268984      1.575670
  H      -0.932143      2.882318      2.260497
  H      -0.968337      0.222667      3.800393
  H       0.310239      1.460740      3.901086
  H      -3.322406     -0.330924      6.505938
  H      -2.573584     -0.608120      4.924069
  H      -2.289050      1.862563      6.716405
  H      -1.013583      0.674230      6.347389
  C     -10.076928      0.720431      7.090151
  C      -9.072655      1.685430      7.674992
  O      -9.334125      2.884265      7.794477
  N      -7.878110      1.112326      8.042526
  C      -6.733247      1.745416      8.552078
  C      -5.561137      0.974111      8.670421
  C      -4.376691      1.548847      9.116934
  C      -4.353417      2.903149      9.433045
  F      -3.163724      3.458465      9.778322
  C      -5.493841      3.704267      9.316830
  C      -5.433847      5.194854      9.512286
  O      -4.859431      5.707964     10.454837
  C      -6.158986      6.057428      8.444615
  C      -6.012253      5.451684      7.075305
  C      -7.102706      4.860748      6.420042
  C      -6.864409      3.980102      5.368777
  N      -5.622167      3.701945      4.979713
  C      -4.575265      4.383582      5.485693
  C      -4.729652      5.294086      6.538533
  C      -6.689464      3.102506      8.898489
  C      -3.489428     -4.621030      7.671260
  C      -3.429393     -4.168723      6.228091
  O      -4.442160     -3.977531      5.558787
  N      -2.158357     -3.956598      5.741060
  C      -1.754289     -3.541216      4.453009
  C      -0.474410     -2.965534      4.332436
  C       0.023018     -2.592369      3.088481
  C      -0.777728     -2.761163      1.963528
  F      -0.279424     -2.362856      0.761891
  C      -2.039672     -3.346616      2.036762
  C      -2.932484     -3.607798      0.854788
  O      -3.673719     -4.577687      0.847259
  C      -3.001532     -2.545927     -0.250613
  C      -3.570115     -1.315848      0.412276
  C      -4.941019     -1.274157      0.736121
  C      -5.403276     -0.259402      1.561063
  N      -4.585034      0.672967      2.054154
  C      -3.277142      0.689517      1.702730
  C      -2.731542     -0.303560      0.865769
  C      -2.521285     -3.734506      3.298102
  C      -5.785775     -5.811771     13.100553
  C      -5.970274     -6.182847     11.644602
  O      -5.505801     -7.212645     11.155848
  N      -6.680086     -5.264966     10.900773
  C      -6.960840     -5.324665      9.526847
  C      -6.989286     -6.532254      8.804072
  C      -7.306663     -6.516665      7.451302
  C      -7.593345     -5.314258      6.812658
  F      -7.983007     -5.376627      5.515363
  C      -7.553460     -4.083548      7.498945
  C      -7.714639     -2.720924      6.920691
  O      -7.890672     -1.766752      7.682277
  C      -7.724172     -2.527156      5.409622
  C      -7.194416     -1.179026      4.995086
  C      -7.946461     -0.257526      4.242647
  C      -7.331276      0.911299      3.786573
  N      -6.065673      1.188902      4.097937
  C      -5.325043      0.330606      4.851767
  C      -5.867905     -0.881158      5.311778
  C      -7.251073     -4.131974      8.868978
  H     -10.385685      1.093355      6.103469
  H      -9.695072     -0.302884      6.988003
  H     -10.967792      0.709685      7.734971
  H      -7.769660      0.111256      7.845950
  H      -5.588113     -0.082375      8.396185
  H      -3.459583      0.964382      9.206707
  H      -5.718164      7.061267      8.513484
  H      -7.221412      6.140166      8.723412
  H      -8.113230      4.957115      6.813189
  H      -7.678082      3.425705      4.897723
  H      -3.871252      5.785022      6.995749
  H      -7.593291      3.693389      8.793564
  H      -2.510743     -4.653010      8.161261
  H      -4.150208     -3.942047      8.223745
  H      -3.929982     -5.621837      7.738053
  H      -1.403486     -4.082041      6.410697
  H       0.151774     -2.839763      5.218194
  H       1.031381     -2.189196      2.975310
  H      -2.005694     -2.343161     -0.665988
  H      -3.664141     -2.930663     -1.034376
  H      -5.618474     -2.062183      0.409338
  H      -6.449980     -0.217884      1.870738
  H      -1.668332     -0.313739      0.625188
  H      -3.499605     -4.202426      3.354416
  H      -6.363692     -6.514335     13.717460
  H      -4.726467     -5.940426     13.360787
  H      -6.098267     -4.789208     13.343207
  H      -6.961573     -4.407623     11.370451
  H      -6.758842     -7.465752      9.307319
  H      -7.362080     -7.444845      6.879273
  H      -8.738086     -2.721942      5.022090
  H      -7.089259     -3.308719      4.959850
  H      -8.993463     -0.442607      4.006258
  H      -7.867408      1.630076      3.164183
  H      -5.233446     -1.621952      5.802273
  H      -7.221342     -3.182515      9.405739
  N      -5.097029      3.377537      2.362393
  H      -5.920530      3.468613      1.757388
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.172923253997
  N      -3.444798      3.907836      4.881656
  Mo     -4.232170      2.455624      3.573440
  N      -4.088907      0.843432      4.950838
  C      -2.981257      0.168259      5.586846
  C      -1.900931      1.185914      5.937493
  N      -1.569923      1.986579      4.764963
  C      -1.070982      3.332993      5.029268
  C      -2.192901      4.193787      5.571179
  C      -0.775885      1.307456      3.746327
  C      -1.242816      1.845923      2.396153
  N      -2.685607      1.730122      2.345148
  H      -1.923315      5.259156      5.465864
  H      -2.333539      4.013832      6.652276
  H      -0.730826      3.748006      4.072504
  H      -0.208436      3.335201      5.723037
  H      -0.774575      1.289483      1.573252
  H      -0.945809      2.897002      2.268895
  H      -0.966445      0.227837      3.793307
  H       0.308445      1.469597      3.895495
  H      -3.316363     -0.342178      6.504032
  H      -2.567698     -0.611805      4.920363
  H      -2.287490      1.854546      6.719168
  H      -1.010448      0.669216      6.346367
  C     -10.076780      0.718532      7.119093
  C      -9.075041      1.687576      7.701824
  O      -9.344498      2.883782      7.829962
  N      -7.873534      1.120743      8.056223
  C      -6.727271      1.758912      8.556885
  C      -5.551074      0.992624      8.662378
  C      -4.364400      1.570769      9.097433
  C      -4.343050      2.924418      9.415978
  F      -3.152149      3.483982      9.750081
  C      -5.487450      3.721346      9.312323
  C      -5.429590      5.212472      9.504884
  O      -4.852215      5.729081     10.443553
  C      -6.158271      6.070404      8.436106
  C      -6.015648      5.457819      7.069621
  C      -7.107961      4.862347      6.420923
  C      -6.872374      3.975775      5.374301
  N      -5.630988      3.696130      4.984013
  C      -4.582496      4.381037      5.482614
  C      -4.734190      5.297755      6.530480
  C      -6.685221      3.115782      8.904902
  C      -3.500201     -4.644278      7.645284
  C      -3.432373     -4.190431      6.203118
  O      -4.441317     -4.004935      5.526695
  N      -2.158760     -3.970990      5.725609
  C      -1.746667     -3.551350      4.441686
  C      -0.469071     -2.968478      4.332075
  C       0.035048     -2.587628      3.093054
  C      -0.757128     -2.755958      1.961837
  F      -0.253655     -2.350075      0.764947
  C      -2.016354     -3.348375      2.024466
  C      -2.902106     -3.606638      0.836555
  O      -3.634890     -4.582650      0.818215
  C      -2.975611     -2.536062     -0.260494
  C      -3.551302     -1.313711      0.410341
  C      -4.922590     -1.284245      0.735297
  C      -5.392759     -0.275877      1.563107
  N      -4.581904      0.662660      2.056233
  C      -3.273528      0.689807      1.705792
  C      -2.719505     -0.297208      0.867426
  C      -2.504023     -3.745043      3.280424
  C      -5.798287     -5.824112     13.109300
  C      -5.986713     -6.194255     11.653653
  O      -5.538343     -7.232313     11.167334
  N      -6.681921     -5.266791     10.907991
  C      -6.966316     -5.324268      9.534618
  C      -7.002560     -6.531023      8.811008
  C      -7.323586     -6.512981      7.459234
  C      -7.606898     -5.309082      6.822044
  F      -7.999670     -5.368210      5.525602
  C      -7.559515     -4.078946      7.508660
  C      -7.719874     -2.716266      6.929980
  O      -7.889111     -1.759760      7.690697
  C      -7.734205     -2.524582      5.418402
  C      -7.199538     -1.179739      5.000696
  C      -7.949244     -0.256369      4.248355
  C      -7.330780      0.909163      3.789457
  N      -6.063960      1.181556      4.100250
  C      -5.324340      0.321764      4.854957
  C      -5.871333     -0.887563      5.315581
  C      -7.252563     -4.129488      8.877985
  H     -10.391306      1.092509      6.134534
  H      -9.689926     -0.302451      7.012402
  H     -10.964864      0.701348      7.767470
  H      -7.761428      0.120304      7.855988
  H      -5.576649     -0.062728      8.386064
  H      -3.444370      0.989313      9.176126
  H      -5.717323      7.074625      8.498533
  H      -7.219741      6.154494      8.718331
  H      -8.117417      4.960524      6.816428
  H      -7.687019      3.418488      4.908283
  H      -3.874883      5.791981      6.982385
  H      -7.592305      3.703411      8.810178
  H      -2.525080     -4.666246      8.143338
  H      -4.172231     -3.972624      8.192226
  H      -3.930102     -5.649718      7.709274
  H      -1.408632     -4.091926      6.401401
  H       0.150354     -2.842091      5.222512
  H       1.041828     -2.178306      2.988672
  H      -1.980435     -2.324659     -0.673129
  H      -3.635147     -2.918261     -1.048081
  H      -5.593829     -2.076546      0.406062
  H      -6.439395     -0.243636      1.874390
  H      -1.656091     -0.298913      0.628032
  H      -3.479600     -4.219836      3.327322
  H      -6.392580     -6.513063     13.726094
  H      -4.742692     -5.974553     13.372636
  H      -6.089821     -4.794655     13.349078
  H      -6.953368     -4.405912     11.376947
  H      -6.774970     -7.465793      9.313310
  H      -7.384273     -7.440684      6.887277
  H      -8.750491     -2.714847      5.034979
  H      -7.105433     -3.310157      4.966154
  H      -8.997125     -0.437996      4.013291
  H      -7.864092      1.628352      3.165258
  H      -5.239279     -1.629902      5.807009
  H      -7.217148     -3.180588      9.415382
  N      -5.118272      3.365397      2.364794
  H      -5.943427      3.450148      1.761103
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.173528757698
  N      -3.451626      3.904054      4.879004
  Mo     -4.242177      2.447867      3.575929
  N      -4.084460      0.834450      4.954353
  C      -2.974919      0.159938      5.587793
  C      -1.894381      1.177549      5.940883
  N      -1.564707      1.983025      4.772309
  C      -1.074314      3.331316      5.039014
  C      -2.202069      4.190374      5.573297
  C      -0.773699      1.312734      3.746108
  C      -1.245815      1.860089      2.400226
  N      -2.687826      1.736536      2.348704
  H      -1.932344      5.255858      5.468849
  H      -2.348534      4.011103      6.653845
  H      -0.729900      3.747903      4.084481
  H      -0.215767      3.339603      5.737840
  H      -0.775056      1.313938      1.571726
  H      -0.954936      2.913826      2.281971
  H      -0.962782      0.232400      3.785603
  H       0.311436      1.474616      3.891360
  H      -3.308657     -0.354284      6.503770
  H      -2.560675     -0.617284      4.918314
  H      -2.280137      1.843337      6.725463
  H      -1.004568      0.658341      6.348636
  C     -10.085854      0.726504      7.145807
  C      -9.082964      1.699157      7.721603
  O      -9.356481      2.893882      7.855028
  N      -7.875535      1.136751      8.062832
  C      -6.727369      1.778514      8.554031
  C      -5.547177      1.016964      8.646992
  C      -4.358600      1.599368      9.070951
  C      -4.339760      2.952459      9.392453
  F      -3.148272      3.516814      9.716046
  C      -5.488436      3.744494      9.301724
  C      -5.435530      5.235984      9.492566
  O      -4.856004      5.756956     10.427305
  C      -6.165283      6.087946      8.420221
  C      -6.024336      5.466593      7.057873
  C      -7.116500      4.863878      6.415059
  C      -6.880253      3.969903      5.375243
  N      -5.638190      3.689432      4.986840
  C      -4.590547      4.379691      5.477887
  C      -4.743147      5.304155      6.519055
  C      -6.687306      3.134786      8.903869
  C      -3.502763     -4.669459      7.616151
  C      -3.426250     -4.212409      6.175538
  O      -4.430565     -4.035710      5.489783
  N      -2.149927     -3.986183      5.708114
  C      -1.731221     -3.563749      4.427868
  C      -0.456853     -2.972826      4.326764
  C       0.051166     -2.584308      3.091651
  C      -0.734279     -2.753446      1.955938
  F      -0.227363     -2.341908      0.762472
  C      -1.990709     -3.353191      2.010587
  C      -2.871410     -3.608827      0.818078
  O      -3.592596     -4.592871      0.787420
  C      -2.954007     -2.526820     -0.267459
  C      -3.535973     -1.312637      0.413202
  C      -4.906455     -1.295078      0.744163
  C      -5.381684     -0.291639      1.575159
  N      -4.575814      0.653635      2.063893
  C      -3.269692      0.690696      1.710463
  C      -2.710127     -0.291262      0.869854
  C      -2.481007     -3.759239      3.262067
  C      -5.796784     -5.854864     13.113456
  C      -5.995959     -6.218277     11.657673
  O      -5.571273     -7.265227     11.169453
  N      -6.676329     -5.276460     10.916044
  C      -6.973937     -5.328316      9.545035
  C      -7.030218     -6.533189      8.819544
  C      -7.362407     -6.509350      7.470560
  C      -7.636623     -5.301316      6.837587
  F      -8.036086     -5.352066      5.542956
  C      -7.569502     -4.073152      7.525347
  C      -7.722848     -2.709491      6.947296
  O      -7.874301     -1.749954      7.707676
  C      -7.743643     -2.519656      5.435275
  C      -7.202502     -1.179347      5.011750
  C      -7.951098     -0.253342      4.261876
  C      -7.329732      0.908645      3.799114
  N      -6.061129      1.175612      4.106859
  C      -5.320778      0.313847      4.860466
  C      -5.871278     -0.893683      5.320472
  C      -7.251569     -4.128946      8.892366
  H     -10.406675      1.098856      6.162683
  H      -9.697056     -0.293624      7.037959
  H     -10.970184      0.707925      7.799031
  H      -7.762682      0.136696      7.861516
  H      -5.570910     -0.037713      8.368136
  H      -3.435549      1.021465      9.138350
  H      -5.724422      7.092662      8.475384
  H      -7.226172      6.173691      8.704409
  H      -8.125829      4.963518      6.810717
  H      -7.694064      3.407528      4.913905
  H      -3.884248      5.803184      6.966410
  H      -7.597878      3.718817      8.819789
  H      -2.532578     -4.675094      8.125089
  H      -4.192250     -4.009833      8.156084
  H      -3.915279     -5.682800      7.675156
  H      -1.404498     -4.100625      6.390172
  H       0.157026     -2.844113      5.220754
  H       1.055478     -2.167658      2.994134
  H      -1.960601     -2.305935     -0.679258
  H      -3.611941     -2.905665     -1.058054
  H      -5.572641     -2.091819      0.415372
  H      -6.426813     -0.267792      1.892326
  H      -1.647354     -0.285150      0.628815
  H      -3.453154     -4.241593      3.302130
  H      -6.413635     -6.524675     13.729414
  H      -4.747038     -6.039249     13.377870
  H      -6.055762     -4.816650     13.353506
  H      -6.929742     -4.411534     11.387293
  H      -6.809362     -7.471302      9.318912
  H      -7.437267     -7.435672      6.898377
  H      -8.763825     -2.702338      5.058773
  H      -7.124418     -3.310958      4.980202
  H      -9.000358     -0.431124      4.030081
  H      -7.860922      1.628867      3.174357
  H      -5.241374     -1.636978      5.812217
  H      -7.200888     -3.181340      9.430951
  N      -5.135847      3.352808      2.368545
  H      -5.961193      3.428639      1.764095
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.174146142036
  N      -3.461144      3.902703      4.870592
  Mo     -4.256045      2.442581      3.572657
  N      -4.083397      0.828033      4.951566
  C      -2.970980      0.154778      5.581340
  C      -1.890478      1.172767      5.936579
  N      -1.562314      1.983871      4.772393
  C      -1.081008      3.333849      5.042072
  C      -2.214100      4.190040      5.568941
  C      -0.773712      1.323534      3.739250
  C      -1.251650      1.879394      2.398617
  N      -2.692287      1.747053      2.347068
  H      -1.944778      5.255793      5.465456
  H      -2.365712      4.011140      6.648955
  H      -0.732117      3.752382      4.090015
  H      -0.226700      3.348075      5.746135
  H      -0.778049      1.344113      1.564432
  H      -0.968133      2.936027      2.289296
  H      -0.960002      0.242277      3.771478
  H       0.311996      1.486435      3.880536
  H      -3.302300     -0.363242      6.496449
  H      -2.556191     -0.619520      4.908751
  H      -2.275406      1.835299      6.724418
  H      -1.000889      0.651327      6.342522
  C     -10.084140      0.718956      7.182079
  C      -9.083678      1.699874      7.749006
  O      -9.365124      2.892503      7.884674
  N      -7.868597      1.146482      8.077946
  C      -6.719700      1.795682      8.557488
  C      -5.534628      1.040749      8.638659
  C      -4.344895      1.629334      9.049946
  C      -4.329747      2.982466      9.371005
  F      -3.138125      3.553446      9.682038
  C      -5.483255      3.768444      9.291758
  C      -5.434255      5.260598      9.478087
  O      -4.851283      5.786561     10.407732
  C      -6.166342      6.106753      8.403104
  C      -6.028528      5.477067      7.044481
  C      -7.122153      4.869306      6.408012
  C      -6.888185      3.968971      5.373492
  N      -5.646585      3.686422      4.985119
  C      -4.597582      4.380374      5.468636
  C      -4.748254      5.311665      6.504269
  C      -6.683099      3.152380      8.906231
  C      -3.527773     -4.707051      7.583577
  C      -3.436204     -4.240304      6.147170
  O      -4.433004     -4.066410      5.449630
  N      -2.155081     -4.007090      5.695867
  C      -1.724800     -3.577312      4.422396
  C      -0.453894     -2.977224      4.335923
  C       0.062269     -2.578267      3.107300
  C      -0.711759     -2.746641      1.963706
  F      -0.196620     -2.327035      0.776585
  C      -1.965219     -3.354505      2.004497
  C      -2.836795     -3.607356      0.804533
  O      -3.547628     -4.598273      0.761289
  C      -2.925062     -2.516150     -0.271654
  C      -3.513875     -1.308764      0.415067
  C      -4.884568     -1.303553      0.747850
  C      -5.368703     -0.304695      1.579104
  N      -4.570237      0.648413      2.064525
  C      -3.263845      0.695915      1.711352
  C      -2.695112     -0.281259      0.871623
  C      -2.462299     -3.772331      3.248849
  C      -5.802924     -5.884926     13.120204
  C      -6.007461     -6.241770     11.663663
  O      -5.603694     -7.296629     11.175141
  N      -6.672644     -5.287372     10.924050
  C      -6.979715     -5.333676      9.554754
  C      -7.050581     -6.536270      8.826708
  C      -7.390758     -6.506810      7.479789
  C      -7.657667     -5.295214      6.850932
  F      -8.060776     -5.338044      5.557253
  C      -7.575905     -4.069438      7.540472
  C      -7.725333     -2.705111      6.963125
  O      -7.861156     -1.742917      7.723102
  C      -7.750871     -2.516328      5.450677
  C      -7.206006     -1.179190      5.023005
  C      -7.956295     -0.251288      4.277426
  C      -7.334750      0.908239      3.810128
  N      -6.063817      1.171032      4.111500
  C      -5.320340      0.307957      4.862171
  C      -5.871904     -0.898159      5.323435
  C      -7.250417     -4.130272      8.905842
  H     -10.411606      1.085852      6.199037
  H      -9.690104     -0.299406      7.076377
  H     -10.965211      0.698332      7.839373
  H      -7.752355      0.146535      7.877270
  H      -5.555353     -0.013637      8.359937
  H      -3.418436      1.055881      9.107046
  H      -5.725344      7.111785      8.451207
  H      -7.226471      6.194326      8.689837
  H      -8.130699      4.971665      6.805069
  H      -7.702417      3.403378      4.916995
  H      -3.888519      5.814066      6.946184
  H      -7.597616      3.731640      8.831777
  H      -2.565548     -4.697920      8.108165
  H      -4.237898     -4.063407      8.115738
  H      -3.921882     -5.728585      7.630481
  H      -1.417158     -4.118793      6.386484
  H       0.150937     -2.847799      5.235998
  H       1.063999     -2.153290      3.021314
  H      -1.932495     -2.287353     -0.680967
  H      -3.579976     -2.892817     -1.065879
  H      -5.543897     -2.105687      0.418313
  H      -6.413221     -0.289797      1.898659
  H      -1.632435     -0.266878      0.631657
  H      -3.430782     -4.262768      3.277288
  H      -6.438928     -6.539066     13.733693
  H      -4.759329     -6.096844     13.387723
  H      -6.035796     -4.840512     13.360745
  H      -6.911085     -4.419335     11.397060
  H      -6.834916     -7.477311      9.323146
  H      -7.475911     -7.431572      6.906845
  H      -8.774455     -2.692497      5.080551
  H      -7.139428     -3.311675      4.991850
  H      -9.007064     -0.426742      4.050772
  H      -7.866336      1.629163      3.186558
  H      -5.242167     -1.641269      5.815358
  H      -7.188750     -3.184170      9.446042
  N      -5.156032      3.343436      2.366263
  H      -5.981425      3.411579      1.761159
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.174627757182
  N      -3.461820      3.901617      4.865652
  Mo     -4.259262      2.441679      3.569148
  N      -4.071660      0.825416      4.948078
  C      -2.956797      0.151394      5.572268
  C      -1.875458      1.168394      5.928322
  N      -1.550789      1.985414      4.768316
  C      -1.077441      3.336475      5.042810
  C      -2.216214      4.188148      5.567310
  C      -0.766581      1.333772      3.726551
  C      -1.252255      1.895905      2.390736
  N      -2.692289      1.756699      2.341860
  H      -1.948401      5.254704      5.467688
  H      -2.370654      4.005958      6.646470
  H      -0.725327      3.759319      4.093845
  H      -0.226412      3.354306      5.750882
  H      -0.777989      1.369180      1.551295
  H      -0.975130      2.954805      2.287592
  H      -0.950839      0.251777      3.752619
  H       0.319906      1.497285      3.862271
  H      -3.284720     -0.370510      6.486576
  H      -2.543558     -0.620079      4.895638
  H      -2.257816      1.827582      6.720272
  H      -0.985519      0.644297      6.330491
  C     -10.111176      0.743154      7.190332
  C      -9.104634      1.719487      7.755428
  O      -9.381055      2.912782      7.895008
  N      -7.889967      1.161061      8.077623
  C      -6.736850      1.804808      8.553652
  C      -5.554018      1.045922      8.627637
  C      -4.360437      1.630209      9.034933
  C      -4.339551      2.982647      9.359230
  F      -3.144991      3.549624      9.666111
  C      -5.491106      3.771865      9.287280
  C      -5.439320      5.263641      9.474261
  O      -4.854698      5.789341     10.402933
  C      -6.168473      6.109139      8.397337
  C      -6.031287      5.476963      7.039862
  C      -7.124894      4.866963      6.405090
  C      -6.890649      3.964914      5.372232
  N      -5.648539      3.682820      4.983760
  C      -4.599997      4.377950      5.465016
  C      -4.751227      5.310924      6.499357
  C      -6.694232      3.160139      8.905486
  C      -3.524398     -4.728533      7.570274
  C      -3.431353     -4.258703      6.135046
  O      -4.426617     -4.088774      5.433571
  N      -2.149491     -4.020440      5.688779
  C      -1.717309     -3.587512      4.417743
  C      -0.450437     -2.979054      4.336195
  C       0.065987     -2.573206      3.110144
  C      -0.703863     -2.743547      1.964367
  F      -0.187877     -2.318522      0.779511
  C      -1.954046     -3.359274      2.000421
  C      -2.821792     -3.611485      0.797454
  O      -3.524809     -4.607525      0.746022
  C      -2.915280     -2.513086     -0.270923
  C      -3.506607     -1.309123      0.419995
  C      -4.876477     -1.309299      0.757901
  C      -5.362629     -0.310806      1.588681
  N      -4.565815      0.647458      2.067170
  C      -3.261502      0.698789      1.711070
  C      -2.690341     -0.277942      0.872425
  C      -2.450625     -3.785200      3.242012
  C      -5.802126     -5.907649     13.126781
  C      -6.012683     -6.260412     11.670205
  O      -5.627417     -7.322280     11.182245
  N      -6.663485     -5.295266     10.931448
  C      -6.978833     -5.337276      9.563846
  C      -7.063101     -6.537894      8.833739
  C      -7.410139     -6.503342      7.488605
  C      -7.669675     -5.288527      6.863149
  F      -8.075893     -5.324348      5.570321
  C      -7.574150     -4.065015      7.554206
  C      -7.717277     -2.699590      6.978212
  O      -7.837797     -1.736218      7.738774
  C      -7.747492     -2.510397      5.465694
  C      -7.198758     -1.175948      5.034376
  C      -7.949920     -0.246580      4.291437
  C      -7.327784      0.910499      3.819521
  N      -6.054964      1.169770      4.115570
  C      -5.309376      0.306255      4.864695
  C      -5.862295     -0.898490      5.327845
  C      -7.242506     -4.130483      8.918021
  H     -10.436260      1.110200      6.206567
  H      -9.723229     -0.277739      7.086715
  H     -10.992518      0.729460      7.847221
  H      -7.779355      0.160986      7.875468
  H      -5.579518     -0.007718      8.346081
  H      -3.435542      1.053917      9.085848
  H      -5.726040      7.113663      8.442922
  H      -7.228342      6.198712      8.684593
  H      -8.133366      4.969700      6.802337
  H      -7.704476      3.397636      4.917201
  H      -3.891523      5.814928      6.939465
  H      -7.607484      3.742276      8.837132
  H      -2.565225     -4.704800      8.100517
  H      -4.247331     -4.096588      8.099104
  H      -3.902238     -5.756798      7.613365
  H      -1.413611     -4.127826      6.382243
  H       0.150993     -2.846879      5.238171
  H       1.064529     -2.140518      3.028289
  H      -1.923412     -2.280004     -0.679366
  H      -3.569357     -2.887200     -1.067138
  H      -5.533472     -2.114462      0.431059
  H      -6.405660     -0.299308      1.912942
  H      -1.628333     -0.260209      0.630678
  H      -3.415596     -4.282902      3.266751
  H      -6.450916     -6.549721     13.739728
  H      -4.763092     -6.139493     13.395151
  H      -6.015335     -4.859003     13.367579
  H      -6.887683     -4.424048     11.405352
  H      -6.852480     -7.481527      9.327665
  H      -7.504735     -7.426675      6.915005
  H      -8.774158     -2.680173      5.101280
  H      -7.143434     -3.309222      5.003731
  H      -9.001858     -0.420038      4.068688
  H      -7.859191      1.631675      3.196102
  H      -5.233013     -1.640876      5.821180
  H      -7.170341     -3.185696      9.459333
  N      -5.164296      3.341234      2.364971
  H      -5.990914      3.405303      1.761234
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.175291406636
  N      -3.464239      3.901249      4.856843
  Mo     -4.265562      2.441877      3.562824
  N      -4.064481      0.824070      4.941579
  C      -2.948160      0.148253      5.561483
  C      -1.864134      1.161958      5.920097
  N      -1.539666      1.985787      4.766209
  C      -1.075811      3.337585      5.047062
  C      -2.221437      4.185558      5.564937
  C      -0.760852      1.345133      3.714341
  C      -1.252592      1.919508      2.384969
  N      -2.691824      1.773385      2.335427
  H      -1.953619      5.252655      5.470156
  H      -2.382370      4.000289      6.642755
  H      -0.716582      3.764814      4.102670
  H      -0.230715      3.360030      5.762356
  H      -0.776254      1.405852      1.538351
  H      -0.982208      2.981180      2.293674
  H      -0.945320      0.262684      3.730244
  H       0.326821      1.506218      3.845425
  H      -3.274248     -0.377090      6.474719
  H      -2.537175     -0.621270      4.881231
  H      -2.243385      1.817922      6.716328
  H      -0.975898      0.632557      6.319822
  C     -10.123867      0.747915      7.213508
  C      -9.112543      1.727215      7.766401
  O      -9.387905      2.920838      7.904729
  N      -7.894760      1.170267      8.079902
  C      -6.739453      1.815252      8.548375
  C      -5.555268      1.057800      8.617682
  C      -4.360782      1.644824      9.019575
  C      -4.340419      2.997664      9.343262
  F      -3.145769      3.566617      9.645594
  C      -5.493481      3.784921      9.276206
  C      -5.444898      5.276953      9.462854
  O      -4.859741      5.804550     10.390039
  C      -6.170423      6.120512      8.382365
  C      -6.034193      5.483822      7.027310
  C      -7.128328      4.871007      6.395853
  C      -6.894786      3.965039      5.366643
  N      -5.652358      3.681439      4.978989
  C      -4.603420      4.378958      5.455472
  C      -4.754404      5.315667      6.486774
  C      -6.696852      3.170797      8.898924
  C      -3.559977     -4.758503      7.541149
  C      -3.451322     -4.280937      6.109849
  O      -4.438207     -4.115929      5.394759
  N      -2.164866     -4.035988      5.680779
  C      -1.721608     -3.598548      4.415919
  C      -0.458800     -2.981121      4.347870
  C       0.065043     -2.566704      3.127856
  C      -0.693426     -2.738246      1.975070
  F      -0.168695     -2.307915      0.795954
  C      -1.940749     -3.361678      1.998297
  C      -2.798721     -3.611802      0.787746
  O      -3.491212     -4.614256      0.722583
  C      -2.895187     -2.504056     -0.270905
  C      -3.490350     -1.304330      0.424436
  C      -4.859463     -1.312762      0.766733
  C      -5.350597     -0.315727      1.596580
  N      -4.557776      0.649682      2.068008
  C      -3.255592      0.708017      1.709062
  C      -2.678884     -0.267389      0.872542
  C      -2.443450     -3.797729      3.233500
  C      -5.799026     -5.937608     13.136046
  C      -6.013253     -6.283004     11.678393
  O      -5.643650     -7.349501     11.189089
  N      -6.652095     -5.307230     10.942496
  C      -6.976313     -5.343626      9.576565
  C      -7.075370     -6.541998      8.844395
  C      -7.429287     -6.502149      7.501041
  C      -7.679331     -5.283846      6.879020
  F      -8.086720     -5.311747      5.586482
  C      -7.568492     -4.062969      7.571311
  C      -7.704516     -2.696885      6.995444
  O      -7.805078     -1.731265      7.755572
  C      -7.739982     -2.508762      5.482566
  C      -7.191684     -1.176069      5.046151
  C      -7.948067     -0.246154      4.309199
  C      -7.329431      0.910632      3.832633
  N      -6.054295      1.168983      4.119702
  C      -5.302658      0.305277      4.864056
  C      -5.852998     -0.899362      5.328338
  C      -7.231105     -4.133116      8.933711
  H     -10.453506      1.108636      6.228969
  H      -9.738095     -0.274328      7.115603
  H     -11.001811      0.740962      7.874779
  H      -7.787133      0.169449      7.880657
  H      -5.580223      0.003480      8.337021
  H      -3.435031      1.069858      9.066747
  H      -5.726041      7.124363      8.424235
  H      -7.229930      6.213213      8.670262
  H      -8.136609      4.975892      6.793145
  H      -7.708496      3.395336      4.914610
  H      -3.894301      5.821474      6.923945
  H      -7.611618      3.751327      8.835487
  H      -2.611117     -4.714610      8.089214
  H      -4.307216     -4.145200      8.058737
  H      -3.914349     -5.796158      7.572000
  H      -1.436864     -4.138447      6.383190
  H       0.133228     -2.846136      5.255684
  H       1.060369     -2.125383      3.056850
  H      -1.903094     -2.266772     -0.676264
  H      -3.546622     -2.874541     -1.071116
  H      -5.512031     -2.122360      0.441891
  H      -6.392148     -0.309834      1.925287
  H      -1.617421     -0.244505      0.630268
  H      -3.404834     -4.302839      3.248598
  H      -6.464830     -6.565801     13.745341
  H      -4.766908     -6.193999     13.408018
  H      -5.989386     -4.884754     13.378509
  H      -6.862619     -4.434022     11.418661
  H      -6.871358     -7.488516      9.335982
  H      -7.534279     -7.423983      6.927137
  H      -8.769893     -2.674133      5.125517
  H      -7.141999     -3.310105      5.017919
  H      -9.001360     -0.419918      4.093190
  H      -7.864016      1.632012      3.212179
  H      -5.221378     -1.639111      5.821304
  H      -7.147473     -3.189754      9.476040
  N      -5.177859      3.337660      2.361072
  H      -6.004083      3.394783      1.756351
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.176075539560
  N      -3.474507      3.906974      4.836312
  Mo     -4.283372      2.444203      3.550138
  N      -4.049436      0.829007      4.931948
  C      -2.926739      0.154930      5.541904
  C      -1.841502      1.168774      5.897308
  N      -1.525569      2.001140      4.748504
  C      -1.078122      3.355880      5.033790
  C      -2.233442      4.194344      5.546466
  C      -0.755512      1.376490      3.682100
  C      -1.264364      1.960877      2.363055
  N      -2.701577      1.798882      2.319740
  H      -1.970562      5.263099      5.455511
  H      -2.396947      4.005547      6.623436
  H      -0.714744      3.788713      4.093522
  H      -0.238485      3.388006      5.755427
  H      -0.787010      1.464482      1.506414
  H      -1.008525      3.026945      2.282934
  H      -0.934382      0.292646      3.688379
  H       0.333323      1.540841      3.801238
  H      -3.244579     -0.374551      6.456089
  H      -2.519109     -0.611626      4.856319
  H      -2.215705      1.820153      6.699822
  H      -0.951221      0.636888      6.289882
  C     -10.134179      0.755949      7.245396
  C      -9.116356      1.737153      7.784469
  O      -9.390263      2.930911      7.924533
  N      -7.894593      1.181129      8.084333
  C      -6.735188      1.826759      8.541229
  C      -5.549710      1.070574      8.599585
  C      -4.352297      1.659207      8.991002
  C      -4.330440      3.011797      9.315877
  F      -3.134055      3.581904      9.608621
  C      -5.485035      3.797444      9.260453
  C      -5.437585      5.289245      9.448449
  O      -4.849002      5.817388     10.373058
  C      -6.164623      6.132055      8.369173
  C      -6.034775      5.492215      7.015287
  C      -7.131904      4.875005      6.392452
  C      -6.903239      3.965610      5.365478
  N      -5.662180      3.682148      4.972543
  C      -4.611100      4.382897      5.439660
  C      -4.757619      5.323660      6.468388
  C      -6.690638      3.182011      8.892186
  C      -3.614828     -4.802384      7.518567
  C      -3.488015     -4.313455      6.092988
  O      -4.465050     -4.149654      5.363309
  N      -2.195984     -4.060049      5.686019
  C      -1.737274     -3.614061      4.430582
  C      -0.481035     -2.982591      4.382983
  C       0.053761     -2.554920      3.172391
  C      -0.686875     -2.728621      2.008836
  F      -0.149363     -2.288426      0.839063
  C      -1.928526     -3.365201      2.012305
  C      -2.770280     -3.614641      0.790301
  O      -3.448986     -4.625196      0.708225
  C      -2.867386     -2.498351     -0.259056
  C      -3.469457     -1.302490      0.436696
  C      -4.837887     -1.323074      0.783034
  C      -5.338576     -0.326508      1.607654
  N      -4.553674      0.651299      2.067368
  C      -3.253154      0.720054      1.705685
  C      -2.666079     -0.255278      0.876271
  C      -2.441075     -3.815619      3.237941
  C      -5.815873     -5.990765     13.146932
  C      -6.032183     -6.328675     11.688026
  O      -5.689283     -7.404726     11.200885
  N      -6.643707     -5.335662     10.951019
  C      -6.973561     -5.361918      9.586108
  C      -7.089081     -6.555260      8.847650
  C      -7.446125     -6.504311      7.505276
  C      -7.681871     -5.280163      6.889817
  F      -8.087217     -5.295088      5.596629
  C      -7.554434     -4.064755      7.587468
  C      -7.678932     -2.696365      7.014721
  O      -7.754032     -1.729505      7.776078
  C      -7.720829     -2.505803      5.502094
  C      -7.173171     -1.174394      5.062216
  C      -7.935305     -0.246487      4.328266
  C      -7.321838      0.909349      3.844167
  N      -6.044964      1.168373      4.122805
  C      -5.286699      0.308057      4.865966
  C      -5.833347     -0.895939      5.334913
  C      -7.214076     -4.145024      8.948963
  H     -10.467273      1.108951      6.259240
  H      -9.752316     -0.268352      7.155135
  H     -11.009184      0.758904      7.910303
  H      -7.790935      0.179469      7.886564
  H      -5.575673      0.016329      8.318997
  H      -3.425696      1.085187      9.028831
  H      -5.718487      7.135288      8.406656
  H      -7.222625      6.226670      8.662267
  H      -8.138041      4.980527      6.795106
  H      -7.718251      3.392219      4.920669
  H      -3.895502      5.832076      6.898332
  H      -7.607116      3.761126      8.839175
  H      -2.678651     -4.738826      8.086867
  H      -4.387763     -4.211614      8.024230
  H      -3.943609     -5.849279      7.532944
  H      -1.478507     -4.159352      6.399539
  H       0.096522     -2.843884      5.299551
  H       1.043790     -2.100224      3.117924
  H      -1.874013     -2.256353     -0.658237
  H      -3.513002     -2.866507     -1.065267
  H      -5.482656     -2.140730      0.462725
  H      -6.378688     -0.328905      1.940284
  H      -1.605227     -0.224529      0.633866
  H      -3.396433     -4.332524      3.237629
  H      -6.500913     -6.602321     13.751929
  H      -4.792373     -6.274405     13.423947
  H      -5.980138     -4.933596     13.390456
  H      -6.833452     -4.458824     11.428940
  H      -6.895218     -7.506779      9.334139
  H      -7.562148     -7.422293      6.927722
  H      -8.754765     -2.664659      5.153914
  H      -7.130318     -3.308756      5.031377
  H      -8.989180     -0.423090      4.117430
  H      -7.859633      1.628035      3.223454
  H      -5.198808     -1.630128      5.831686
  H      -7.117278     -3.205036      9.495147
  N      -5.208183      3.333073      2.352090
  H      -6.038005      3.382808      1.751841
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.176771876942
  N      -3.479020      3.913991      4.817894
  Mo     -4.292969      2.449919      3.537979
  N      -4.045211      0.838797      4.924243
  C      -2.921141      0.164538      5.532049
  C      -1.831918      1.174681      5.886160
  N      -1.514905      2.011308      4.741845
  C      -1.078467      3.367139      5.031572
  C      -2.241463      4.201740      5.534134
  C      -0.751390      1.396272      3.666214
  C      -1.266399      1.992253      2.354109
  N      -2.702490      1.822962      2.309194
  H      -1.979440      5.271065      5.445946
  H      -2.411993      4.011932      6.610008
  H      -0.705255      3.802886      4.096421
  H      -0.246961      3.405656      5.762603
  H      -0.786656      1.509882      1.490422
  H      -1.018405      3.060965      2.286293
  H      -0.931975      0.312340      3.663254
  H       0.338876      1.556914      3.779952
  H      -3.236921     -0.363682      6.448079
  H      -2.517527     -0.604084      4.846253
  H      -2.202003      1.825401      6.691276
  H      -0.943888      0.637523      6.277383
  C     -10.129669      0.744631      7.274346
  C      -9.109911      1.737177      7.790291
  O      -9.385475      2.932215      7.916034
  N      -7.883924      1.188845      8.087540
  C      -6.725113      1.842778      8.533648
  C      -5.536443      1.091849      8.594735
  C      -4.340579      1.689000      8.978839
  C      -4.323567      3.043977      9.294695
  F      -3.129181      3.620746      9.581921
  C      -5.481849      3.824144      9.238284
  C      -5.441127      5.316662      9.424213
  O      -4.851873      5.848341     10.346306
  C      -6.164898      6.156932      8.341245
  C      -6.036377      5.511305      6.990503
  C      -7.134752      4.889769      6.373781
  C      -6.908135      3.974532      5.351945
  N      -5.667375      3.688332      4.959457
  C      -4.614998      4.393526      5.418636
  C      -4.759867      5.340285      6.442517
  C      -6.685220      3.200788      8.875182
  C      -3.681224     -4.844321      7.488095
  C      -3.533547     -4.336707      6.071524
  O      -4.499593     -4.167180      5.327622
  N      -2.234854     -4.081898      5.687036
  C      -1.759463     -3.627496      4.441617
  C      -0.507531     -2.987570      4.414672
  C       0.040041     -2.549073      3.213741
  C      -0.682853     -2.722440      2.039553
  F      -0.129065     -2.277268      0.879213
  C      -1.921908     -3.365703      2.023039
  C      -2.747091     -3.612345      0.789019
  O      -3.413354     -4.629377      0.689309
  C      -2.841428     -2.488407     -0.252215
  C      -3.447723     -1.294358      0.442939
  C      -4.815147     -1.323735      0.792013
  C      -5.322751     -0.327534      1.612787
  N      -4.543473      0.658871      2.064803
  C      -3.245603      0.736359      1.700272
  C      -2.650966     -0.238850      0.875624
  C      -2.446525     -3.827563      3.239214
  C      -5.808095     -6.059099     13.151898
  C      -6.033896     -6.383247     11.691552
  O      -5.719902     -7.465564     11.199845
  N      -6.625706     -5.371993     10.961828
  C      -6.968754     -5.384634      9.599871
  C      -7.111979     -6.572279      8.856524
  C      -7.478210     -6.508795      7.516948
  C      -7.694475     -5.277914      6.908674
  F      -8.101908     -5.278279      5.616298
  C      -7.540369     -4.068808      7.610359
  C      -7.648495     -2.698273      7.039735
  O      -7.689868     -1.729407      7.801125
  C      -7.700176     -2.507604      5.527532
  C      -7.158684     -1.176645      5.080608
  C      -7.930796     -0.255053      4.348949
  C      -7.326906      0.901453      3.855689
  N      -6.049195      1.167556      4.124465
  C      -5.280977      0.313939      4.866154
  C      -5.818712     -0.890813      5.341320
  C      -7.191064     -4.160420      8.969328
  H     -10.469678      1.079727      6.284401
  H      -9.746472     -0.280364      7.200324
  H     -11.000771      0.758735      7.944006
  H      -7.780508      0.184740      7.901867
  H      -5.558336      0.035033      8.322803
  H      -3.411711      1.118922      9.018452
  H      -5.716437      7.159256      8.374706
  H      -7.222480      6.254865      8.635058
  H      -8.140181      4.998215      6.777508
  H      -7.723208      3.397154      4.912717
  H      -3.896768      5.850580      6.868088
  H      -7.605030      3.774957      8.823492
  H      -2.758001     -4.772225      8.077080
  H      -4.475251     -4.273897      7.984681
  H      -3.992399     -5.897345      7.479050
  H      -1.528134     -4.184487      6.410589
  H       0.055164     -2.847069      5.340221
  H       1.026136     -2.084876      3.176003
  H      -1.846121     -2.245229     -0.645613
  H      -3.481939     -2.853557     -1.064104
  H      -5.454220     -2.147032      0.474568
  H      -6.361788     -0.335465      1.947842
  H      -1.590713     -0.202782      0.633100
  H      -3.398789     -4.350511      3.224223
  H      -6.514039     -6.650479     13.753139
  H      -4.795179     -6.377446     13.429356
  H      -5.938697     -4.998094     13.400247
  H      -6.790442     -4.493308     11.445191
  H      -6.932569     -7.529769      9.337364
  H      -7.613769     -7.422139      6.936758
  H      -8.738592     -2.662968      5.191403
  H      -7.115788     -3.310939      5.051620
  H      -8.984739     -0.438842      4.144583
  H      -7.871699      1.615425      3.235565
  H      -5.178436     -1.616383      5.842198
  H      -7.073088     -3.224373      9.518422
  N      -5.224929      3.331407      2.340228
  H      -6.053203      3.375981      1.737862
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.177086515570
  N      -3.498269      3.927725      4.788107
  Mo     -4.314656      2.447768      3.528489
  N      -4.041552      0.850559      4.926825
  C      -2.909295      0.186155      5.531465
  C      -1.820685      1.202911      5.872775
  N      -1.513922      2.036571      4.723566
  C      -1.090923      3.398079      5.003387
  C      -2.260331      4.228203      5.498863
  C      -0.757178      1.425221      3.642269
  C      -1.286882      2.018190      2.333579
  N      -2.721346      1.835064      2.296342
  H      -2.004942      5.298495      5.402521
  H      -2.428599      4.045486      6.576408
  H      -0.719005      3.830197      4.065999
  H      -0.261049      3.451151      5.735613
  H      -0.807789      1.543038      1.465338
  H      -1.050420      3.089511      2.266577
  H      -0.932621      0.340377      3.641820
  H       0.333628      1.590587      3.745352
  H      -3.216213     -0.337359      6.453760
  H      -2.506906     -0.585549      4.848184
  H      -2.187539      1.856232      6.677356
  H      -0.928794      0.670159      6.261701
  C     -10.051593      0.679580      7.334882
  C      -9.046273      1.701338      7.822191
  O      -9.345518      2.891978      7.935895
  N      -7.804965      1.183181      8.110038
  C      -6.655903      1.865635      8.535897
  C      -5.451357      1.139526      8.592201
  C      -4.264664      1.764097      8.957801
  C      -4.272663      3.121763      9.260584
  F      -3.087639      3.725447      9.530395
  C      -5.447369      3.877813      9.209333
  C      -5.429177      5.371519      9.385024
  O      -4.837458      5.917731     10.296979
  C      -6.170583      6.196354      8.302083
  C      -6.049227      5.537261      6.957409
  C      -7.148271      4.900805      6.356635
  C      -6.923839      3.975144      5.344048
  N      -5.684141      3.690814      4.947756
  C      -4.633035      4.408903      5.389023
  C      -4.776447      5.368059      6.402177
  C      -6.641196      3.227535      8.863690
  C      -3.701270     -4.848856      7.500798
  C      -3.539895     -4.336719      6.087346
  O      -4.498950     -4.170959      5.334437
  N      -2.238669     -4.075535      5.714797
  C      -1.757492     -3.619463      4.471896
  C      -0.511947     -2.967089      4.450813
  C       0.038026     -2.525550      3.251591
  C      -0.675871     -2.709504      2.073654
  F      -0.117913     -2.263942      0.915414
  C      -1.909079     -3.364603      2.051456
  C      -2.725572     -3.621613      0.813491
  O      -3.377840     -4.646869      0.709885
  C      -2.827261     -2.499511     -0.228520
  C      -3.441310     -1.306458      0.461851
  C      -4.806555     -1.347921      0.818814
  C      -5.321454     -0.350969      1.634545
  N      -4.550144      0.647865      2.073873
  C      -3.254895      0.737411      1.699850
  C      -2.653675     -0.238671      0.880862
  C      -2.435324     -3.829256      3.265635
  C      -5.871794     -6.180348     13.131502
  C      -6.101514     -6.479813     11.666616
  O      -5.811289     -7.562321     11.161666
  N      -6.668918     -5.445457     10.949320
  C      -7.013280     -5.432627      9.587794
  C      -7.178765     -6.607716      8.828914
  C      -7.543956     -6.520258      7.490408
  C      -7.736438     -5.278007      6.898179
  F      -8.140319     -5.253995      5.605044
  C      -7.560320     -4.081313      7.615095
  C      -7.645758     -2.703781      7.057860
  O      -7.663961     -1.740454      7.826592
  C      -7.697464     -2.501676      5.547494
  C      -7.153452     -1.171661      5.100257
  C      -7.928296     -0.252447      4.368522
  C      -7.327407      0.902627      3.869957
  N      -6.049000      1.170119      4.134064
  C      -5.276542      0.320496      4.876830
  C      -5.812490     -0.884107      5.356668
  C      -7.212549     -4.196207      8.972955
  H     -10.410355      0.991561      6.343996
  H      -9.648161     -0.338331      7.272881
  H     -10.914808      0.687264      8.014687
  H      -7.682971      0.179498      7.936187
  H      -5.453101      0.079903      8.331702
  H      -3.324304      1.212573      8.992947
  H      -5.728357      7.201750      8.324179
  H      -7.226553      6.289878      8.603181
  H      -8.151429      5.008084      6.766317
  H      -7.737976      3.386806      4.917956
  H      -3.913292      5.888177      6.815418
  H      -7.573371      3.782034      8.817352
  H      -2.787593     -4.767345      8.103608
  H      -4.510775     -4.290386      7.986915
  H      -3.999949     -5.905466      7.482529
  H      -1.537431     -4.172997      6.444259
  H       0.042836     -2.817014      5.379648
  H       1.019007     -2.049981      3.218528
  H      -1.833010     -2.252121     -0.621978
  H      -3.464395     -2.870671     -1.040501
  H      -5.438121     -2.180425      0.510386
  H      -6.358306     -0.367470      1.975563
  H      -1.595176     -0.194114      0.633041
  H      -3.382495     -4.361310      3.246086
  H      -6.595872     -6.759857     13.722761
  H      -4.869065     -6.529642     13.408369
  H      -5.974882     -5.119362     13.393089
  H      -6.813043     -4.569644     11.444199
  H      -7.017502     -7.574684      9.297320
  H      -7.695822     -7.423494      6.898781
  H      -8.738322     -2.649466      5.215498
  H      -7.118160     -3.304794      5.066534
  H      -8.982253     -0.438647      4.166368
  H      -7.874165      1.614175      3.248827
  H      -5.171354     -1.606408      5.859904
  H      -7.077261     -3.269394      9.533768
  N      -5.263097      3.310532      2.330154
  H      -6.094794      3.343868      1.731953
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.177607173563
  N      -3.510153      3.942895      4.757445
  Mo     -4.330536      2.456043      3.509044
  N      -4.025432      0.869224      4.914890
  C      -2.884979      0.210534      5.510379
  C      -1.796272      1.230409      5.841881
  N      -1.500381      2.067925      4.693206
  C      -1.094097      3.433545      4.972244
  C      -2.272552      4.252840      5.464695
  C      -0.752363      1.467190      3.601143
  C      -1.300746      2.061233      2.300459
  N      -2.732796      1.862321      2.272205
  H      -2.026115      5.325213      5.367668
  H      -2.438154      4.069375      6.542644
  H      -0.721166      3.869224      4.036889
  H      -0.268106      3.497947      5.708209
  H      -0.822790      1.597825      1.424917
  H      -1.078838      3.135890      2.238028
  H      -0.920868      0.380873      3.598187
  H       0.338880      1.638380      3.691205
  H      -3.180952     -0.312499      6.436714
  H      -2.486540     -0.561320      4.825129
  H      -2.158013      1.882215      6.650018
  H      -0.900511      0.698981      6.224105
  C     -10.043352      0.669229      7.366241
  C      -9.036440      1.698434      7.835648
  O      -9.337091      2.889633      7.939531
  N      -7.791796      1.186064      8.119894
  C      -6.642614      1.874459      8.534842
  C      -5.436146      1.151808      8.590920
  C      -4.249740      1.782374      8.947946
  C      -4.260210      3.141972      9.242067
  F      -3.075830      3.750334      9.503586
  C      -5.437434      3.894301      9.191921
  C      -5.422769      5.388367      9.363594
  O      -4.827788      5.938258     10.271299
  C      -6.168725      6.209964      8.281617
  C      -6.052120      5.547623      6.938269
  C      -7.153065      4.905844      6.345998
  C      -6.932453      3.978117      5.334708
  N      -5.694168      3.696536      4.931633
  C      -4.642318      4.419370      5.364118
  C      -4.782072      5.380817      6.375994
  C      -6.630531      3.238320      8.854476
  C      -3.730579     -4.905342      7.494505
  C      -3.561856     -4.366604      6.092055
  O      -4.516766     -4.187022      5.336308
  N      -2.257736     -4.103332      5.731660
  C      -1.769421     -3.633475      4.497034
  C      -0.530889     -2.968580      4.491598
  C       0.024719     -2.513273      3.300260
  C      -0.675565     -2.698324      2.114841
  F      -0.108365     -2.243375      0.964649
  C      -1.903111     -3.364637      2.077211
  C      -2.705055     -3.623578      0.830136
  O      -3.346176     -4.654769      0.715665
  C      -2.805159     -2.498764     -0.208807
  C      -3.425180     -1.305590      0.475446
  C      -4.789417     -1.356217      0.836497
  C      -5.312602     -0.357151      1.644190
  N      -4.548787      0.653700      2.069640
  C      -3.254628      0.752184      1.690665
  C      -2.645042     -0.226929      0.881541
  C      -2.435315     -3.841882      3.283995
  C      -5.904976     -6.264138     13.134019
  C      -6.148041     -6.551369     11.668943
  O      -5.902652     -7.644085     11.162786
  N      -6.675503     -5.493325     10.954651
  C      -7.027074     -5.462738      9.595535
  C      -7.227818     -6.628404      8.830048
  C      -7.596729     -6.522910      7.493742
  C      -7.757847     -5.272603      6.909886
  F      -8.162266     -5.229933      5.617560
  C      -7.547247     -4.085830      7.633111
  C      -7.603278     -2.704443      7.081980
  O      -7.587462     -1.743501      7.853841
  C      -7.665217     -2.496637      5.573097
  C      -7.126337     -1.166256      5.121958
  C      -7.911682     -0.251747      4.394886
  C      -7.320612      0.903561      3.886515
  N      -6.040370      1.175685      4.137452
  C      -5.257594      0.332566      4.877605
  C      -5.784710     -0.872490      5.365459
  C      -7.195899     -4.217651      8.988664
  H     -10.404237      0.965657      6.371366
  H      -9.640393     -0.349591      7.319560
  H     -10.905428      0.688687      8.047012
  H      -7.668961      0.181347      7.953833
  H      -5.436034      0.090073      8.338237
  H      -3.307909      1.233601      8.983206
  H      -5.726942      7.215609      8.299736
  H      -7.223498      6.303012      8.587100
  H      -8.154167      5.012303      6.760883
  H      -7.747090      3.385505      4.915791
  H      -3.917697      5.904485      6.781952
  H      -7.565000      3.789273      8.810715
  H      -2.823396     -4.825662      8.107523
  H      -4.550871     -4.365546      7.983312
  H      -4.017974     -5.964888      7.450109
  H      -1.561162     -4.209644      6.464275
  H       0.012672     -2.817128      5.426800
  H       0.999660     -2.025251      3.279782
  H      -1.809155     -2.250233     -0.596952
  H      -3.436435     -2.871050     -1.025067
  H      -5.414024     -2.196710      0.535565
  H      -6.347951     -0.380068      1.988815
  H      -1.587589     -0.176063      0.631337
  H      -3.377775     -4.382182      3.253047
  H      -6.644781     -6.823413     13.725262
  H      -4.912778     -6.645028     13.406955
  H      -5.974891     -5.201418     13.399813
  H      -6.783286     -4.614367     11.453033
  H      -7.090592     -7.602374      9.291788
  H      -7.774373     -7.418320      6.897519
  H      -8.710198     -2.640022      5.252168
  H      -7.091804     -3.299219      5.084507
  H      -8.966190     -0.443943      4.201319
  H      -7.874817      1.610885      3.267217
  H      -5.137091     -1.587100      5.870811
  H      -7.033209     -3.297821      9.553846
  N      -5.290605      3.308526      2.312319
  H      -6.126527      3.338374      1.720041
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.177977584946
  N      -3.515607      3.952551      4.738049
  Mo     -4.339477      2.463910      3.495197
  N      -4.016197      0.883891      4.905706
  C      -2.871541      0.226777      5.494993
  C      -1.781199      1.246130      5.821224
  N      -1.489869      2.087476      4.674722
  C      -1.094404      3.454844      4.955820
  C      -2.279077      4.267157      5.444990
  C      -0.748059      1.494684      3.574898
  C      -1.306697      2.092791      2.280608
  N      -2.737253      1.885081      2.255904
  H      -2.037748      5.340821      5.349056
  H      -2.444672      4.082162      6.522761
  H      -0.717729      3.893808      4.023465
  H      -0.272913      3.525105      5.696493
  H      -0.829116      1.638722      1.399713
  H      -1.093472      3.169509      2.224155
  H      -0.914258      0.407763      3.567764
  H       0.343720      1.667128      3.657408
  H      -3.161000     -0.295272      6.424112
  H      -2.477413     -0.545975      4.808522
  H      -2.138750      1.896553      6.632385
  H      -0.884195      0.713362      6.198899
  C     -10.044696      0.663723      7.380603
  C      -9.035530      1.698287      7.834120
  O      -9.335002      2.890859      7.925520
  N      -7.789866      1.188964      8.119563
  C      -6.640517      1.880781      8.528281
  C      -5.434603      1.158520      8.587303
  C      -4.247588      1.790891      8.940320
  C      -4.257581      3.151849      9.228540
  F      -3.072976      3.760941      9.486876
  C      -5.435085      3.903762      9.176959
  C      -5.421339      5.397792      9.348397
  O      -4.825895      5.948097     10.255660
  C      -6.167361      6.219444      8.266906
  C      -6.052343      5.555715      6.924280
  C      -7.154508      4.911204      6.336868
  C      -6.936283      3.981841      5.326691
  N      -5.698906      3.701248      4.919728
  C      -4.646012      4.427090      5.347150
  C      -4.783290      5.389527      6.358685
  C      -6.628243      3.246126      8.841803
  C      -3.751031     -4.951334      7.490540
  C      -3.583012     -4.389378      6.097253
  O      -4.538416     -4.192876      5.345313
  N      -2.277439     -4.127687      5.741494
  C      -1.784977     -3.646125      4.513154
  C      -0.550734     -2.974291      4.520892
  C       0.010027     -2.507319      3.336909
  C      -0.679822     -2.689688      2.145493
  F      -0.103985     -2.227028      1.002618
  C      -1.904154     -3.362027      2.094213
  C      -2.692756     -3.619780      0.838306
  O      -3.326784     -4.654233      0.713532
  C      -2.787246     -2.492737     -0.198504
  C      -3.410441     -1.298754      0.480477
  C      -4.773728     -1.355091      0.842960
  C      -5.301973     -0.355047      1.645436
  N      -4.543087      0.662854      2.063464
  C      -3.250900      0.768107      1.681480
  C      -2.635737     -0.212791      0.878392
  C      -2.442677     -3.849829      3.294623
  C      -5.910003     -6.323932     13.135108
  C      -6.169891     -6.600150     11.670884
  O      -5.960407     -7.698580     11.161351
  N      -6.671402     -5.524820     10.962679
  C      -7.033732     -5.480170      9.607087
  C      -7.265705     -6.638382      8.838669
  C      -7.640795     -6.519853      7.505157
  C      -7.776812     -5.264460      6.926761
  F      -8.183807     -5.208529      5.635809
  C      -7.536288     -4.085578      7.652737
  C      -7.568146     -2.702720      7.103838
  O      -7.518571     -1.742229      7.875522
  C      -7.638839     -2.494434      5.595930
  C      -7.105538     -1.164442      5.139526
  C      -7.899085     -0.258034      4.410698
  C      -7.316678      0.896628      3.892276
  N      -6.036347      1.175937      4.135514
  C      -5.246034      0.342188      4.878547
  C      -5.764715     -0.862845      5.375332
  C      -7.179074     -4.229319      9.005641
  H     -10.406476      0.945769      6.381897
  H      -9.643535     -0.356299      7.348893
  H     -10.906184      0.695235      8.061550
  H      -7.667233      0.182653      7.961474
  H      -5.435839      0.095439      8.340844
  H      -3.305941      1.242122      8.977808
  H      -5.724508      7.224608      8.283890
  H      -7.221573      6.313096      8.574142
  H      -8.154515      5.017871      6.754323
  H      -7.751251      3.386769      4.912107
  H      -3.918071      5.914454      6.761029
  H      -7.563138      3.796425      8.797900
  H      -2.844440     -4.880227      8.105599
  H      -4.572973     -4.423444      7.988186
  H      -4.036315     -6.010839      7.424377
  H      -1.582470     -4.245128      6.473835
  H      -0.015934     -2.824596      5.461378
  H       0.981011     -2.011716      3.327339
  H      -1.788813     -2.245571     -0.581205
  H      -3.413488     -2.864569     -1.019045
  H      -5.393955     -2.200314      0.546133
  H      -6.336544     -0.381870      1.991455
  H      -1.579001     -0.157848      0.626515
  H      -3.383036     -4.394127      3.254162
  H      -6.659558     -6.866762     13.729394
  H      -4.925839     -6.730176     13.400306
  H      -5.952167     -5.260667     13.404782
  H      -6.748549     -4.644731     11.464623
  H      -7.147359     -7.617007      9.295873
  H      -7.841245     -7.408838      6.906769
  H      -8.686859     -2.636183      5.284279
  H      -7.069290     -3.297030      5.103342
  H      -8.953058     -0.457805      4.221873
  H      -7.876480      1.597475      3.270624
  H      -5.111639     -1.569978      5.885060
  H      -6.992196     -3.315025      9.572496
  N      -5.305963      3.310285      2.299494
  H      -6.143172      3.340863      1.709264
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.178309239353
  N      -3.529386      3.968879      4.709016
  Mo     -4.354206      2.470954      3.479398
  N      -4.007458      0.903864      4.898603
  C      -2.854634      0.253118      5.480229
  C      -1.763859      1.276302      5.795632
  N      -1.481990      2.118635      4.647561
  C      -1.100661      3.490321      4.924560
  C      -2.292486      4.294689      5.410683
  C      -0.748085      1.532242      3.540101
  C      -1.321657      2.129405      2.251198
  N      -2.750199      1.908730      2.234159
  H      -2.059792      5.369918      5.310829
  H      -2.454229      4.112014      6.489501
  H      -0.724176      3.930006      3.992442
  H      -0.281870      3.571469      5.667351
  H      -0.846054      1.683439      1.364862
  H      -1.119616      3.208380      2.197531
  H      -0.909515      0.444535      3.533341
  H       0.343906      1.708972      3.611743
  H      -3.133682     -0.266221      6.414279
  H      -2.464501     -0.521575      4.793275
  H      -2.116974      1.926750      6.608760
  H      -0.863211      0.745823      6.168099
  C      -9.991414      0.614163      7.425725
  C      -8.989356      1.666523      7.854162
  O      -9.301028      2.856976      7.931331
  N      -7.734936      1.175920      8.134295
  C      -6.591818      1.886031      8.527689
  C      -5.375499      1.180400      8.585051
  C      -4.195471      1.832058      8.925282
  C      -4.222938      3.194799      9.202793
  F      -3.045360      3.821938      9.449291
  C      -5.411279      3.930046      9.153564
  C      -5.413708      5.424299      9.319956
  O      -4.816468      5.983136     10.220955
  C      -6.173127      6.237555      8.241203
  C      -6.062265      5.568810      6.900846
  C      -7.164382      4.915790      6.322649
  C      -6.947481      3.982818      5.315799
  N      -5.710818      3.705879      4.903771
  C      -4.659515      4.439981      5.321174
  C      -4.796050      5.406622      6.329269
  C      -6.596949      3.253873      8.830406
  C      -3.798919     -4.989796      7.484466
  C      -3.611051     -4.403685      6.103513
  O      -4.556227     -4.191411      5.343216
  N      -2.300718     -4.142088      5.765517
  C      -1.798783     -3.647976      4.545684
  C      -0.571503     -2.964187      4.567441
  C      -0.005619     -2.486445      3.389722
  C      -0.683206     -2.671425      2.191651
  F      -0.099649     -2.201088      1.055806
  C      -1.901319     -3.354736      2.127000
  C      -2.676174     -3.619288      0.863615
  O      -3.299345     -4.659514      0.733275
  C      -2.770019     -2.495200     -0.175985
  C      -3.400206     -1.299538      0.493765
  C      -4.761936     -1.364192      0.861363
  C      -5.296790     -0.361789      1.656727
  N      -4.545111      0.666756      2.062443
  C      -3.254546      0.782073      1.671707
  C      -2.634115     -0.202352      0.876752
  C      -2.444469     -3.851918      3.321167
  C      -5.962415     -6.407128     13.131844
  C      -6.228047     -6.669671     11.666171
  O      -6.049232     -7.771282     11.152666
  N      -6.699882     -5.577319     10.962787
  C      -7.061868     -5.514882      9.607978
  C      -7.319186     -6.662533      8.831362
  C      -7.690195     -6.526684      7.498193
  C      -7.796826     -5.264707      6.928316
  F      -8.196633     -5.191763      5.635965
  C      -7.532201     -4.096646      7.662868
  C      -7.535431     -2.710086      7.122603
  O      -7.455665     -1.756061      7.899377
  C      -7.612824     -2.492517      5.617014
  C      -7.085906     -1.160798      5.158271
  C      -7.888748     -0.260114      4.431983
  C      -7.315480      0.895301      3.906014
  N      -6.034317      1.180729      4.139255
  C      -5.234988      0.354681      4.881536
  C      -5.745345     -0.851492      5.385086
  C      -7.179185     -4.257087      9.014977
  H     -10.363671      0.875020      6.425169
  H      -9.580745     -0.402338      7.409091
  H     -10.848244      0.649667      8.112228
  H      -7.600594      0.170171      7.985430
  H      -5.362665      0.114972      8.348567
  H      -3.246210      1.296442      8.961776
  H      -5.735209      7.244932      8.253682
  H      -7.226170      6.326286      8.553759
  H      -8.162800      5.020141      6.744394
  H      -7.761723      3.381283      4.909358
  H      -3.931154      5.937381      6.724377
  H      -7.539902      3.790521      8.789555
  H      -2.902104     -4.928929      8.114751
  H      -4.630747     -4.473433      7.979081
  H      -4.082127     -6.048131      7.391354
  H      -1.612712     -4.269839      6.502621
  H      -0.047827     -2.811974      5.513714
  H       0.959753     -1.979736      3.390391
  H      -1.770361     -2.247726     -0.555382
  H      -3.390696     -2.872235     -0.998551
  H      -5.375799     -2.217158      0.573510
  H      -6.329510     -0.395106      2.007239
  H      -1.579037     -0.141154      0.619722
  H      -3.380151     -4.403162      3.271127
  H      -6.723307     -6.937536     13.722914
  H      -4.987109     -6.835476     13.394862
  H      -5.982618     -5.344718     13.407417
  H      -6.750809     -4.698233     11.469703
  H      -7.223521     -7.646754      9.281828
  H      -7.909207     -7.406855      6.893208
  H      -8.663102     -2.633387      5.312612
  H      -7.044820     -3.292501      5.119060
  H      -8.942563     -0.466558      4.249525
  H      -7.881775      1.591842      3.285458
  H      -5.086736     -1.552582      5.894856
  H      -6.972880     -3.350778      9.587995
  N      -5.332778      3.304075      2.284507
  H      -6.172980      3.332342      1.698591
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.178559615292
  N      -3.533926      3.978922      4.690692
  Mo     -4.362300      2.480763      3.464613
  N      -3.997077      0.920049      4.886154
  C      -2.839546      0.270072      5.459205
  C      -1.747496      1.292974      5.769224
  N      -1.471771      2.139497      4.622973
  C      -1.099842      3.512672      4.901877
  C      -2.296386      4.309535      5.389027
  C      -0.744658      1.560705      3.507649
  C      -1.329503      2.160925      2.225275
  N      -2.756606      1.932106      2.213662
  H      -2.069814      5.386173      5.290309
  H      -2.454700      4.124466      6.467992
  H      -0.722867      3.956223      3.971781
  H      -0.283193      3.598243      5.646698
  H      -0.856067      1.722634      1.333770
  H      -1.135096      3.241486      2.176199
  H      -0.902996      0.472340      3.497575
  H       0.347529      1.739814      3.571183
  H      -3.110991     -0.250195      6.394912
  H      -2.454114     -0.504107      4.769034
  H      -2.096154      1.941241      6.586011
  H      -0.844765      0.761729      6.135666
  C      -9.999241      0.611257      7.437920
  C      -8.991470      1.663082      7.854809
  O      -9.297794      2.855493      7.923264
  N      -7.738396      1.169883      8.136458
  C      -6.592908      1.878599      8.525904
  C      -5.379011      1.169641      8.585606
  C      -4.196934      1.819585      8.924260
  C      -4.220564      3.183426      9.197985
  F      -3.041312      3.807551      9.443714
  C      -5.407078      3.921694      9.147250
  C      -5.407759      5.415924      9.315548
  O      -4.807874      5.972675     10.216239
  C      -6.167893      6.232441      8.239668
  C      -6.059562      5.567404      6.897347
  C      -7.163377      4.914816      6.321806
  C      -6.949660      3.984300      5.312128
  N      -5.714323      3.710139      4.893736
  C      -4.661915      4.444995      5.308779
  C      -4.794919      5.408268      6.320538
  C      -6.594296      3.247379      8.824874
  C      -3.809055     -5.036776      7.482960
  C      -3.623674     -4.426127      6.112709
  O      -4.570577     -4.195670      5.359416
  N      -2.312952     -4.166604      5.775811
  C      -1.811192     -3.658808      4.561554
  C      -0.589006     -2.967111      4.593407
  C      -0.022234     -2.476518      3.421789
  C      -0.693106     -2.658313      2.219755
  F      -0.105868     -2.177761      1.090072
  C      -1.907019     -3.348741      2.144673
  C      -2.671377     -3.613206      0.874811
  O      -3.289679     -4.655760      0.738360
  C      -2.759464     -2.489524     -0.165681
  C      -3.392172     -1.291732      0.496892
  C      -4.753062     -1.360071      0.866297
  C      -5.291263     -0.355622      1.656056
  N      -4.543401      0.678989      2.053503
  C      -3.254177      0.799495      1.658979
  C      -2.630346     -0.188119      0.870369
  C      -2.452145     -3.857193      3.333789
  C      -5.995039     -6.432392     13.146390
  C      -6.263377     -6.693738     11.680997
  O      -6.108190     -7.800883     11.171907
  N      -6.709296     -5.592541     10.973567
  C      -7.067543     -5.523787      9.618215
  C      -7.341338     -6.667045      8.840419
  C      -7.706690     -6.524789      7.506281
  C      -7.791478     -5.261297      6.936651
  F      -8.183328     -5.182542      5.642186
  C      -7.511205     -4.097959      7.672346
  C      -7.493382     -2.711574      7.131979
  O      -7.388967     -1.758905      7.908157
  C      -7.579726     -2.493238      5.627384
  C      -7.060914     -1.159913      5.166105
  C      -7.873864     -0.264114      4.444295
  C      -7.310869      0.893685      3.913155
  N      -6.029172      1.185248      4.136823
  C      -5.221055      0.364712      4.875766
  C      -5.721186     -0.843067      5.383812
  C      -7.163493     -4.264095      9.025180
  H     -10.369609      0.861976      6.434078
  H      -9.594714     -0.407764      7.434010
  H     -10.856347      0.660300      8.123146
  H      -7.606969      0.162857      7.992104
  H      -5.370270      0.102911      8.353107
  H      -3.249146      1.281736      8.963420
  H      -5.729161      7.239435      8.253715
  H      -7.220118      6.320665      8.554958
  H      -8.160380      5.017714      6.747200
  H      -7.764808      3.382289      4.908333
  H      -3.928927      5.938805      6.713355
  H      -7.536092      3.786075      8.783570
  H      -2.910626     -4.990099      8.112063
  H      -4.638504     -4.528573      7.989183
  H      -4.095466     -6.092453      7.367516
  H      -1.624085     -4.307794      6.509600
  H      -0.071197     -2.817698      5.543290
  H       0.938701     -1.961940      3.430549
  H      -1.757506     -2.244424     -0.540581
  H      -3.375798     -2.867622     -0.991150
  H      -5.363696     -2.217129      0.583747
  H      -6.322995     -0.391830      2.008898
  H      -1.576105     -0.124137      0.610702
  H      -3.385105     -4.412905      3.277103
  H      -6.761911     -6.953642     13.737791
  H      -5.024697     -6.871446     13.410204
  H      -6.003359     -5.369507     13.420607
  H      -6.740365     -4.711804     11.479160
  H      -7.262918     -7.652901      9.290623
  H      -7.937602     -7.400856      6.899915
  H      -8.631790     -2.636221      5.330212
  H      -7.012238     -3.291577      5.125809
  H      -8.927565     -0.477133      4.268823
  H      -7.884466      1.586915      3.295670
  H      -5.055340     -1.538114      5.892374
  H      -6.944643     -3.361097      9.598811
  N      -5.346941      3.310281      2.272328
  H      -6.189624      3.342473      1.690284
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.178845376769
  N      -3.548815      3.997697      4.662558
  Mo     -4.378907      2.491113      3.449584
  N      -3.990535      0.945028      4.880012
  C      -2.824377      0.301056      5.443124
  C      -1.731798      1.328053      5.739574
  N      -1.466881      2.174792      4.590584
  C      -1.107746      3.551903      4.864599
  C      -2.309825      4.340503      5.352200
  C      -0.748700      1.600267      3.468265
  C      -1.348663      2.197249      2.191402
  N      -2.773708      1.957268      2.189707
  H      -2.093035      5.418703      5.248569
  H      -2.460840      4.157888      6.432697
  H      -0.732752      3.996030      3.933935
  H      -0.292265      3.646952      5.609724
  H      -0.878956      1.764254      1.295107
  H      -1.164231      3.279548      2.142703
  H      -0.902806      0.511185      3.460486
  H       0.343525      1.783436      3.520114
  H      -3.083378     -0.215393      6.384845
  H      -2.444709     -0.475951      4.752491
  H      -2.074741      1.976780      6.558456
  H      -0.824587      0.799706      6.099080
  C      -9.947464      0.564896      7.477301
  C      -8.946365      1.634007      7.865724
  O      -9.263198      2.824723      7.913896
  N      -7.686891      1.158445      8.148867
  C      -6.547816      1.884535      8.524239
  C      -5.325787      1.189973      8.585038
  C      -4.149671      1.855452      8.912229
  C      -4.187877      3.220539      9.175451
  F      -3.014719      3.859596      9.411384
  C      -5.383313      3.944654      9.125694
  C      -5.396513      5.438221      9.291548
  O      -4.792660      6.001258     10.185833
  C      -6.171094      6.247971      8.221292
  C      -6.067721      5.578881      6.880529
  C      -7.171543      4.916998      6.315359
  C      -6.959974      3.984467      5.307160
  N      -5.726192      3.715757      4.880469
  C      -4.675251      4.459016      5.285653
  C      -4.806503      5.424784      6.295943
  C      -6.564057      3.255550      8.811969
  C      -3.814354     -5.096209      7.488919
  C      -3.626729     -4.449337      6.135153
  O      -4.573391     -4.184654      5.392233
  N      -2.314056     -4.198274      5.799465
  C      -1.813475     -3.669709      4.592994
  C      -0.597833     -2.967372      4.633735
  C      -0.034464     -2.460312      3.467188
  C      -0.701235     -2.638846      2.262368
  F      -0.113130     -2.146025      1.138422
  C      -1.909267     -3.339556      2.178487
  C      -2.664565     -3.608827      0.903757
  O      -3.274569     -4.655890      0.764769
  C      -2.751834     -2.490827     -0.142000
  C      -3.390283     -1.290019      0.508984
  C      -4.749020     -1.364718      0.883913
  C      -5.291542     -0.356568      1.665755
  N      -4.549555      0.687169      2.050805
  C      -3.262804      0.816792      1.646416
  C      -2.636487     -0.175792      0.865666
  C      -2.451684     -3.861443      3.363080
  C      -6.072865     -6.508445     13.147145
  C      -6.338978     -6.755570     11.678892
  O      -6.207005     -7.862940     11.164517
  N      -6.755991     -5.639951     10.975673
  C      -7.103747     -5.553845      9.619047
  C      -7.390377     -6.686615      8.830159
  C      -7.741995     -6.528159      7.494165
  C      -7.799926     -5.259295      6.933546
  F      -8.174232     -5.165862      5.634862
  C      -7.507628     -4.106459      7.680626
  C      -7.463119     -2.716990      7.149844
  O      -7.325713     -1.772043      7.930459
  C      -7.553182     -2.489719      5.648021
  C      -7.040778     -1.154862      5.185395
  C      -7.861831     -0.268531      4.460548
  C      -7.308007      0.888811      3.920460
  N      -6.027104      1.189000      4.138020
  C      -5.211200      0.380184      4.881021
  C      -5.702573     -0.828408      5.398798
  C      -7.173792     -4.288267      9.034966
  H     -10.323503      0.788073      6.469121
  H      -9.535912     -0.451067      7.497236
  H     -10.802741      0.624764      8.163922
  H      -7.543864      0.151363      8.016711
  H      -5.305972      0.121879      8.363038
  H      -3.195819      1.328327      8.951573
  H      -5.737108      7.257030      8.232041
  H      -7.221928      6.330668      8.542450
  H      -8.166335      5.015931      6.746827
  H      -7.774446      3.375774      4.912315
  H      -3.940607      5.960652      6.681462
  H      -7.512224      3.783111      8.771617
  H      -2.911869     -5.084262      8.113746
  H      -4.632965     -4.592093      8.016047
  H      -4.120541     -6.142385      7.340674
  H      -1.623776     -4.363311      6.526779
  H      -0.084442     -2.821350      5.586465
  H       0.920806     -1.935319      3.481909
  H      -1.748910     -2.246921     -0.515057
  H      -3.363781     -2.875526     -0.967881
  H      -5.354736     -2.228530      0.611423
  H      -6.321457     -0.397276      2.022720
  H      -1.584419     -0.107053      0.598629
  H      -3.380427     -4.423590      3.300672
  H      -6.846968     -7.026269     13.731981
  H      -5.107915     -6.959514     13.410695
  H      -6.071156     -5.447586     13.429215
  H      -6.767331     -4.762209     11.487168
  H      -7.332798     -7.677225      9.273083
  H      -7.981683     -7.395311      6.878476
  H      -8.606316     -2.633410      5.355173
  H      -6.984842     -3.284642      5.143056
  H      -8.914162     -0.490686      4.288070
  H      -7.886792      1.574738      3.299685
  H      -5.032344     -1.517116      5.910941
  H      -6.945062     -3.393090      9.617061
  N      -5.374613      3.308589      2.258765
  H      -6.220270      3.344611      1.681501
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.179075622274
  N      -3.557438      4.009081      4.643106
  Mo     -4.389930      2.500230      3.435156
  N      -3.981058      0.962701      4.868376
  C      -2.808716      0.320486      5.421112
  C      -1.715664      1.348463      5.711440
  N      -1.458416      2.199858      4.564432
  C      -1.110733      3.578956      4.839722
  C      -2.317934      4.358976      5.328422
  C      -0.747096      1.634352      3.434053
  C      -1.358654      2.235495      2.164613
  N      -2.781896      1.985563      2.167846
  H      -2.108725      5.438699      5.225099
  H      -2.464842      4.174474      6.409192
  H      -0.736330      4.026733      3.910580
  H      -0.297293      3.679671      5.586521
  H      -0.891174      1.811634      1.262647
  H      -1.182616      3.319397      2.122242
  H      -0.897551      0.544648      3.421876
  H       0.345081      1.820574      3.477748
  H      -3.058336     -0.197017      6.364796
  H      -2.433894     -0.455566      4.726850
  H      -2.054396      1.994225      6.534435
  H      -0.805496      0.820433      6.063998
  C      -9.928620      0.535759      7.506520
  C      -8.926631      1.610553      7.876719
  O      -9.244531      2.801488      7.912804
  N      -7.664732      1.140438      8.157912
  C      -6.526119      1.872835      8.523540
  C      -5.301221      1.183342      8.581468
  C      -4.126241      1.854665      8.901685
  C      -4.168831      3.220362      9.161354
  F      -2.997182      3.864406      9.390736
  C      -5.367539      3.939500      9.114990
  C      -5.386296      5.432815      9.282783
  O      -4.780066      5.996640     10.175131
  C      -6.169655      6.242326      8.218457
  C      -6.069784      5.576180      6.876022
  C      -7.174236      4.910926      6.316018
  C      -6.964860      3.980050      5.305934
  N      -5.732449      3.716552      4.871577
  C      -4.681916      4.464440      5.271864
  C      -4.810809      5.427756      6.284833
  C      -6.546715      3.244798      8.807190
  C      -3.863238     -5.145802      7.470283
  C      -3.663440     -4.470399      6.132655
  O      -4.604570     -4.179143      5.392561
  N      -2.347263     -4.224400      5.807883
  C      -1.839568     -3.677512      4.612195
  C      -0.630859     -2.965153      4.671433
  C      -0.061381     -2.442234      3.514973
  C      -0.715010     -2.615851      2.302220
  F      -0.118813     -2.108553      1.189068
  C      -1.916464     -3.325837      2.199754
  C      -2.654228     -3.595338      0.914734
  O      -3.258289     -4.644873      0.767349
  C      -2.731603     -2.479393     -0.133607
  C      -3.376305     -1.277734      0.508629
  C      -4.733633     -1.359610      0.885352
  C      -5.280907     -0.351052      1.662454
  N      -4.545534      0.700082      2.040318
  C      -3.261187      0.839623      1.630515
  C      -2.630736     -0.154901      0.855074
  C      -2.465581     -3.862334      3.375313
  C      -6.122176     -6.522927     13.169835
  C      -6.385994     -6.773268     11.701620
  O      -6.271478     -7.885478     11.193995
  N      -6.778715     -5.652977     10.990982
  C      -7.115585     -5.563943      9.631937
  C      -7.412692     -6.693588      8.842004
  C      -7.752373     -6.531291      7.503271
  C      -7.787594     -5.262530      6.941019
  F      -8.148584     -5.167197      5.638648
  C      -7.484223     -4.113214      7.688851
  C      -7.415069     -2.724871      7.157481
  O      -7.249657     -1.783138      7.937219
  C      -7.514925     -2.495689      5.657324
  C      -7.013089     -1.158474      5.192031
  C      -7.844528     -0.280053      4.468625
  C      -7.301990      0.879454      3.922387
  N      -6.021831      1.188644      4.132891
  C      -5.197199      0.388996      4.875926
  C      -5.676907     -0.821726      5.399061
  C      -7.163095     -4.298276      9.045787
  H     -10.306245      0.742230      6.495373
  H      -9.518235     -0.480177      7.542952
  H     -10.782864      0.607626      8.193234
  H      -7.518202      0.133137      8.030341
  H      -5.278654      0.114326      8.363622
  H      -3.170087      1.331636      8.939198
  H      -5.738473      7.252572      8.229946
  H      -7.219149      6.320549      8.544818
  H      -8.167240      5.005925      6.752384
  H      -7.779357      3.368238      4.916082
  H      -3.944822      5.965757      6.666944
  H      -7.497185      3.768395      8.769699
  H      -2.962333     -5.163375      8.097070
  H      -4.675888     -4.643166      8.007809
  H      -4.186007     -6.182639      7.292828
  H      -1.661046     -4.409026      6.534281
  H      -0.129032     -2.823289      5.630862
  H       0.888446     -1.908273      3.543704
  H      -1.725478     -2.236756     -0.499043
  H      -3.335762     -2.866626     -0.964123
  H      -5.334245     -2.228747      0.618547
  H      -6.309569     -0.397593      2.022110
  H      -1.580093     -0.080546      0.583853
  H      -3.390093     -4.430671      3.300362
  H      -6.901166     -7.033820     13.754143
  H      -5.160888     -6.979456     13.437544
  H      -6.114261     -5.461118     13.448048
  H      -6.774641     -4.773504     11.499581
  H      -7.373178     -7.684569      9.286067
  H      -7.999756     -7.394765      6.885573
  H      -8.569014     -2.644856      5.370874
  H      -6.944461     -3.287338      5.149727
  H      -8.895818     -0.511158      4.301662
  H      -7.887747      1.559886      3.302171
  H      -4.999458     -1.504067      5.910620
  H      -6.926279     -3.405593      9.628505
  N      -5.394489      3.311104      2.247702
  H      -6.242268      3.352985      1.674052
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.179229925967
  N      -3.569018      4.024448      4.620203
  Mo     -4.401726      2.509513      3.420953
  N      -3.977057      0.983539      4.860249
  C      -2.797991      0.344778      5.403468
  C      -1.704637      1.375916      5.683441
  N      -1.456354      2.227164      4.533920
  C      -1.117042      3.609206      4.804976
  C      -2.327274      4.383428      5.296998
  C      -0.751952      1.663883      3.398458
  C      -1.374789      2.261135      2.132070
  N      -2.796743      2.003897      2.143930
  H      -2.125871      5.464228      5.189695
  H      -2.466464      4.200575      6.379068
  H      -0.746667      4.057342      3.874419
  H      -0.302558      3.716103      5.549871
  H      -0.911416      1.838633      1.227235
  H      -1.204771      3.345875      2.087876
  H      -0.898810      0.573709      3.389067
  H       0.339964      1.853839      3.433344
  H      -3.037594     -0.171298      6.350521
  H      -2.428127     -0.432442      4.707321
  H      -2.038851      2.021709      6.508207
  H      -0.790757      0.850364      6.030044
  C      -9.882721      0.494187      7.546324
  C      -8.885233      1.579785      7.896310
  O      -9.211133      2.768815      7.921804
  N      -7.618186      1.122238      8.174747
  C      -6.484094      1.867560      8.528013
  C      -5.251401      1.190981      8.583405
  C      -4.082292      1.876372      8.894741
  C      -4.138482      3.242632      9.147590
  F      -2.972614      3.899976      9.368263
  C      -5.345096      3.948805      9.103656
  C      -5.376666      5.441848      9.268440
  O      -4.766509      6.012442     10.153944
  C      -6.175165      6.243980      8.209525
  C      -6.078302      5.576842      6.867224
  C      -7.181840      4.905629      6.312708
  C      -6.972931      3.976570      5.300996
  N      -5.741507      3.719911      4.859231
  C      -4.693495      4.472938      5.255279
  C      -4.822008      5.434767      6.269973
  C      -6.518147      3.240669      8.804752
  C      -3.850691     -5.172362      7.487645
  C      -3.648308     -4.474741      6.161697
  O      -4.588360     -4.158354      5.430326
  N      -2.331328     -4.238720      5.834299
  C      -1.828470     -3.679343      4.642013
  C      -0.625612     -2.957353      4.701338
  C      -0.064512     -2.424960      3.544854
  C      -0.720546     -2.599987      2.333413
  F      -0.130323     -2.084428      1.220932
  C      -1.916898     -3.319072      2.231374
  C      -2.653811     -3.595462      0.947136
  O      -3.253964     -4.648026      0.804557
  C      -2.733148     -2.487472     -0.109102
  C      -3.381991     -1.281579      0.521459
  C      -4.737657     -1.365943      0.904508
  C      -5.286589     -0.351655      1.673081
  N      -4.554800      0.706662      2.037245
  C      -3.271404      0.851224      1.617920
  C      -2.641861     -0.150303      0.850385
  C      -2.457410     -3.863308      3.407168
  C      -6.203735     -6.570900     13.167937
  C      -6.460401     -6.814496     11.697204
  O      -6.359442     -7.927248     11.188332
  N      -6.830024     -5.686330     10.986206
  C      -7.151218     -5.586611      9.624235
  C      -7.454084     -6.708538      8.825286
  C      -7.778195     -6.534764      7.484093
  C      -7.792410     -5.262649      6.928457
  F      -8.136683     -5.157840      5.622206
  C      -7.482590     -4.121032      7.685350
  C      -7.389969     -2.730308      7.163292
  O      -7.202277     -1.797953      7.948973
  C      -7.496599     -2.489568      5.666224
  C      -6.999633     -1.150704      5.200363
  C      -7.837961     -0.275916      4.480052
  C      -7.301814      0.884077      3.929097
  N      -6.021241      1.196937      4.132177
  C      -5.190407      0.402614      4.873601
  C      -5.663683     -0.809131      5.400920
  C      -7.177040     -4.317525      9.044256
  H     -10.264765      0.681912      6.533221
  H      -9.467741     -0.519177      7.598418
  H     -10.735104      0.573248      8.234521
  H      -7.462259      0.116144      8.051825
  H      -5.217706      0.120720      8.371870
  H      -3.120385      1.363977      8.931087
  H      -5.750887      7.257166      8.218882
  H      -7.223432      6.314460      8.541228
  H      -8.173396      4.995513      6.753363
  H      -7.786524      3.360490      4.916202
  H      -3.956844      5.976847      6.648020
  H      -7.474221      3.754107      8.769262
  H      -2.946075     -5.218982      8.107443
  H      -4.651264     -4.667326      8.041814
  H      -4.193893     -6.198811      7.289740
  H      -1.642294     -4.441731      6.553026
  H      -0.123267     -2.815075      5.660377
  H       0.880596     -1.882439      3.572056
  H      -1.727113     -2.246283     -0.475797
  H      -3.335779     -2.882631     -0.937046
  H      -5.335641     -2.240265      0.649034
  H      -6.313442     -0.400085      2.037537
  H      -1.593400     -0.073642      0.571230
  H      -3.378348     -4.437417      3.334131
  H      -6.986115     -7.083488     13.746014
  H      -5.244281     -7.029817     13.438401
  H      -6.195682     -5.510291     13.450499
  H      -6.815381     -4.808839     11.497993
  H      -7.431699     -7.702389      9.264134
  H      -8.029448     -7.391186      6.858162
  H      -8.551674     -2.639576      5.384067
  H      -6.926022     -3.278086      5.153872
  H      -8.889102     -0.511435      4.318431
  H      -7.891879      1.562078      3.310363
  H      -4.982745     -1.488734      5.910221
  H      -6.935471     -3.430831      9.634086
  N      -5.414462      3.312084      2.235254
  H      -6.264327      3.359544      1.665267
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.179365092592
  N      -3.573774      4.031030      4.611393
  Mo     -4.408742      2.517524      3.411297
  N      -3.981071      0.995078      4.851170
  C      -2.800674      0.353941      5.388657
  C      -1.705688      1.383682      5.667028
  N      -1.457743      2.237934      4.519163
  C      -1.120882      3.619998      4.792220
  C      -2.331479      4.391910      5.285696
  C      -0.755387      1.678029      3.381415
  C      -1.379667      2.278270      2.117716
  N      -2.801273      2.020121      2.130059
  H      -2.132513      5.473145      5.178368
  H      -2.468155      4.208075      6.367893
  H      -0.749837      4.069799      3.862776
  H      -0.307080      3.726245      5.537989
  H      -0.917350      1.857590      1.211435
  H      -1.210538      3.363181      2.075817
  H      -0.902444      0.588052      3.369550
  H       0.336653      1.867751      3.414764
  H      -3.036888     -0.162858      6.336084
  H      -2.434896     -0.423342      4.690141
  H      -2.037568      2.027727      6.494045
  H      -0.791402      0.856632      6.010192
  C      -9.876308      0.481052      7.562736
  C      -8.876629      1.567840      7.901925
  O      -9.200485      2.757705      7.917861
  N      -7.610526      1.110727      8.184543
  C      -6.475694      1.857713      8.533019
  C      -5.243137      1.181416      8.589773
  C      -4.073751      1.867535      8.899147
  C      -4.129826      3.234476      9.148671
  F      -2.963758      3.892073      9.367585
  C      -5.336595      3.940465      9.103652
  C      -5.368979      5.433630      9.268237
  O      -4.755507      6.004855     10.151116
  C      -6.173798      6.234992      8.213368
  C      -6.077923      5.570336      6.869620
  C      -7.181781      4.898677      6.316165
  C      -6.974355      3.973544      5.300444
  N      -5.744056      3.721059      4.853014
  C      -4.695792      4.474755      5.250091
  C      -4.822560      5.431961      6.269184
  C      -6.509776      3.231694      8.806198
  C      -3.858335     -5.200249      7.484421
  C      -3.650506     -4.479271      6.172453
  O      -4.588889     -4.132213      5.453124
  N      -2.331818     -4.259915      5.841358
  C      -1.829438     -3.688517      4.654057
  C      -0.627474     -2.965896      4.718891
  C      -0.067223     -2.425006      3.566144
  C      -0.722791     -2.593074      2.353206
  F      -0.131159     -2.070530      1.244818
  C      -1.918888     -3.312078      2.245503
  C      -2.652332     -3.585441      0.958464
  O      -3.254764     -4.636937      0.815751
  C      -2.725862     -2.481774     -0.102540
  C      -3.376927     -1.273324      0.520114
  C      -4.732329     -1.359174      0.902409
  C      -5.283182     -0.342336      1.665391
  N      -4.554299      0.718986      2.025623
  C      -3.270978      0.867000      1.605760
  C      -2.640663     -0.137679      0.842475
  C      -2.459124     -3.863553      3.418720
  C      -6.229968     -6.562468     13.178598
  C      -6.484808     -6.811497     11.708319
  O      -6.390795     -7.927383     11.205068
  N      -6.844428     -5.683652     10.991221
  C      -7.156972     -5.585660      9.627230
  C      -7.460188     -6.707817      8.828462
  C      -7.775643     -6.534328      7.485079
  C      -7.781379     -5.263137      6.927380
  F      -8.116049     -5.160656      5.618341
  C      -7.471073     -4.121563      7.683936
  C      -7.367828     -2.731849      7.161047
  O      -7.160927     -1.801791      7.945225
  C      -7.485144     -2.489805      5.665749
  C      -6.993436     -1.150255      5.197701
  C      -7.836805     -0.280762      4.476517
  C      -7.306157      0.879998      3.922223
  N      -6.026335      1.197941      4.122673
  C      -5.191817      0.409210      4.865227
  C      -5.658809     -0.803285      5.395884
  C      -7.173726     -4.317564      9.044722
  H     -10.254239      0.655508      6.545721
  H      -9.465457     -0.533065      7.630553
  H     -10.730852      0.572478      8.246728
  H      -7.453730      0.104120      8.064964
  H      -5.209972      0.110435      8.381523
  H      -3.111724      1.355472      8.937104
  H      -5.752476      7.249392      8.223457
  H      -7.221415      6.301128      8.547692
  H      -8.172423      4.985412      6.759446
  H      -7.788248      3.357367      4.916619
  H      -3.957267      5.973728      6.647286
  H      -7.465750      3.745219      8.769311
  H      -2.950222     -5.283585      8.095072
  H      -4.642000     -4.688586      8.056273
  H      -4.229240     -6.212794      7.265436
  H      -1.641373     -4.487504      6.551232
  H      -0.126168     -2.829999      5.679356
  H       0.877202     -1.881582      3.596996
  H      -1.718461     -2.243121     -0.467106
  H      -3.326200     -2.880056     -0.930689
  H      -5.328863     -2.235504      0.650531
  H      -6.310377     -0.391555      2.028729
  H      -1.592870     -0.059451      0.560863
  H      -3.380529     -4.436842      3.343340
  H      -7.010468     -7.076198     13.758015
  H      -5.268706     -7.016822     13.450639
  H      -6.225770     -5.500885     13.457469
  H      -6.824800     -4.804526     11.500030
  H      -7.444946     -7.701220      9.268693
  H      -8.026791     -7.389573      6.857535
  H      -8.541336     -2.642469      5.389448
  H      -6.915118     -3.276904      5.150185
  H      -8.887077     -0.521559      4.317071
  H      -7.899229      1.554727      3.302779
  H      -4.974717     -1.479758      5.905235
  H      -6.931608     -3.430906      9.634361
  N      -5.421389      3.320604      2.226361
  H      -6.269373      3.379326      1.654756
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.179503738106
  N      -3.581486      4.035376      4.597987
  Mo     -4.420267      2.520129      3.401336
  N      -3.982862      1.004020      4.843780
  C      -2.798709      0.360536      5.371135
  C      -1.701852      1.389927      5.644840
  N      -1.458986      2.246300      4.497657
  C      -1.125845      3.629342      4.769583
  C      -2.336563      4.399437      5.266415
  C      -0.761660      1.690836      3.355162
  C      -1.391139      2.294856      2.095032
  N      -2.812699      2.034033      2.110416
  H      -2.140568      5.481018      5.157284
  H      -2.468466      4.216008      6.349198
  H      -0.758197      4.079517      3.839052
  H      -0.310365      3.737701      5.513323
  H      -0.931869      1.876725      1.186043
  H      -1.223227      3.379952      2.055758
  H      -0.908021      0.601082      3.340034
  H       0.330515      1.881159      3.384096
  H      -3.028247     -0.158737      6.318759
  H      -2.438626     -0.415371      4.667730
  H      -2.029693      2.032139      6.474888
  H      -0.785808      0.862289      5.982516
  C      -9.849212      0.458909      7.592030
  C      -8.848779      1.547284      7.922459
  O      -9.174448      2.736646      7.937943
  N      -7.580085      1.093101      8.197806
  C      -6.444788      1.844410      8.536803
  C      -5.208373      1.174125      8.584538
  C      -4.040295      1.865513      8.887113
  C      -4.101373      3.231802      9.138255
  F      -2.937029      3.894825      9.349628
  C      -5.311832      3.931733      9.101072
  C      -5.351039      5.424326      9.266115
  O      -4.733093      5.999195     10.143581
  C      -6.172305      6.219963      8.219478
  C      -6.080805      5.556688      6.874523
  C      -7.184248      4.880937      6.325312
  C      -6.977876      3.959875      5.305580
  N      -5.748912      3.715330      4.849220
  C      -4.702581      4.472210      5.244218
  C      -4.828048      5.424878      6.267641
  C      -6.483501      3.217978      8.810772
  C      -3.868799     -5.170019      7.512919
  C      -3.653097     -4.447103      6.203093
  O      -4.587407     -4.081541      5.486768
  N      -2.332480     -4.242218      5.871796
  C      -1.828117     -3.670498      4.684862
  C      -0.627583     -2.945417      4.748298
  C      -0.068390     -2.407710      3.593443
  C      -0.724692     -2.580539      2.381107
  F      -0.134402     -2.059450      1.271488
  C      -1.919510     -3.301701      2.275440
  C      -2.652212     -3.582311      0.989837
  O      -3.258112     -4.633233      0.855856
  C      -2.722439     -2.489566     -0.082180
  C      -3.377808     -1.277820      0.529297
  C      -4.731735     -1.366646      0.916173
  C      -5.283994     -0.344946      1.671177
  N      -4.559404      0.722802      2.019773
  C      -3.277148      0.875879      1.593885
  C      -2.647762     -0.134787      0.837123
  C      -2.457599     -3.850199      3.450875
  C      -6.268825     -6.573494     13.169030
  C      -6.519611     -6.822840     11.697846
  O      -6.418366     -7.937635     11.193648
  N      -6.878899     -5.695387     10.980015
  C      -7.179360     -5.596229      9.613305
  C      -7.477087     -6.717147      8.810834
  C      -7.781727     -6.540853      7.465325
  C      -7.781770     -5.268692      6.909482
  F      -8.106267     -5.165920      5.597574
  C      -7.474429     -4.128498      7.669500
  C      -7.357749     -2.737706      7.151865
  O      -7.131805     -1.814729      7.939163
  C      -7.482569     -2.486931      5.659107
  C      -6.991217     -1.147251      5.191342
  C      -7.834730     -0.281103      4.465914
  C      -7.305017      0.879607      3.910628
  N      -6.025978      1.199001      4.113000
  C      -5.191899      0.414131      4.859401
  C      -5.657459     -0.798139      5.392535
  C      -7.188988     -4.327649      9.032212
  H     -10.228076      0.625665      6.574063
  H      -9.439515     -0.555196      7.667154
  H     -10.702702      0.555840      8.276561
  H      -7.419346      0.087645      8.073956
  H      -5.170823      0.103536      8.375294
  H      -3.075393      1.358538      8.918513
  H      -5.758468      7.237478      8.227828
  H      -7.217921      6.277432      8.561237
  H      -8.173136      4.961179      6.773648
  H      -7.791562      3.341105      4.925515
  H      -3.963461      5.969421      6.643224
  H      -7.441658      3.727661      8.778676
  H      -2.958774     -5.277580      8.116664
  H      -4.636762     -4.644144      8.093593
  H      -4.264732     -6.172036      7.290042
  H      -1.642954     -4.484104      6.577789
  H      -0.127238     -2.806356      5.708748
  H       0.875681     -1.863521      3.621507
  H      -1.714569     -2.252979     -0.446904
  H      -3.321051     -2.895998     -0.907551
  H      -5.325767     -2.247456      0.674403
  H      -6.310218     -0.395990      2.037074
  H      -1.601867     -0.053492      0.548534
  H      -3.378161     -4.424953      3.379223
  H      -7.042884     -7.098521     13.746777
  H      -5.301888     -7.016158     13.440531
  H      -6.278058     -5.512498     13.449781
  H      -6.863082     -4.816566     11.489604
  H      -7.466734     -7.711246      9.249611
  H      -8.028922     -7.393509      6.832639
  H      -8.538957     -2.640775      5.384635
  H      -6.912764     -3.272559      5.140685
  H      -8.884116     -0.524758      4.305130
  H      -7.896671      1.552263      3.287655
  H      -4.973908     -1.474820      5.902526
  H      -6.949177     -3.442462      9.624939
  N      -5.440172      3.318464      2.220199
  H      -6.287373      3.387108      1.648602
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.179632069143
  N      -3.582464      4.040098      4.589866
  Mo     -4.425339      2.527604      3.389597
  N      -3.991389      1.012597      4.832437
  C      -2.806887      0.363792      5.352521
  C      -1.707857      1.390455      5.626313
  N      -1.464379      2.248623      4.480450
  C      -1.127941      3.630638      4.754013
  C      -2.335389      4.402568      5.254847
  C      -0.767005      1.694419      3.337457
  C      -1.394089      2.300978      2.077513
  N      -2.816564      2.044039      2.092391
  H      -2.138359      5.483879      5.145079
  H      -2.464146      4.218861      6.337906
  H      -0.762129      4.081247      3.823086
  H      -0.310112      3.735285      5.495665
  H      -0.936131      1.880010      1.169194
  H      -1.222639      3.385397      2.037367
  H      -0.914429      0.604991      3.319726
  H       0.325353      1.883793      3.367578
  H      -3.034035     -0.159261      6.298497
  H      -2.451341     -0.409657      4.644357
  H      -2.033611      2.031154      6.458331
  H      -0.791962      0.860760      5.961112
  C      -9.852464      0.454585      7.609711
  C      -8.848034      1.538812      7.940601
  O      -9.170391      2.729085      7.959599
  N      -7.580289      1.079994      8.211950
  C      -6.440564      1.827593      8.545705
  C      -5.205809      1.153887      8.586507
  C      -4.034333      1.841601      8.884920
  C      -4.090233      3.207832      9.138394
  F      -2.922985      3.867072      9.345442
  C      -5.298810      3.911225      9.107109
  C      -5.335657      5.404098      9.271871
  O      -4.709599      5.979631     10.143123
  C      -6.166931      6.198126      8.231784
  C      -6.077075      5.540179      6.883906
  C      -7.180784      4.866539      6.332611
  C      -6.975657      3.953562      5.305304
  N      -5.747776      3.715618      4.842107
  C      -4.701245      4.470078      5.242290
  C      -4.825199      5.413574      6.273936
  C      -6.473897      3.200988      8.821561
  C      -3.858470     -5.153607      7.539616
  C      -3.638581     -4.420956      6.236338
  O      -4.571310     -4.031052      5.531044
  N      -2.317716     -4.235444      5.896251
  C      -1.817269     -3.661190      4.708144
  C      -0.616792     -2.935831      4.767084
  C      -0.062690     -2.398480      3.609736
  C      -0.724177     -2.571735      2.399909
  F      -0.138792     -2.049763      1.288241
  C      -1.919068     -3.293338      2.298777
  C      -2.656005     -3.577638      1.016728
  O      -3.269852     -4.625703      0.893703
  C      -2.722726     -2.495939     -0.066775
  C      -3.379732     -1.279846      0.534334
  C      -4.733474     -1.367171      0.922421
  C      -5.285646     -0.338848      1.668227
  N      -4.562441      0.732440      2.007356
  C      -3.279182      0.884306      1.581518
  C      -2.651759     -0.132763      0.831410
  C      -2.451587     -3.841480      3.477196
  C      -6.288060     -6.562971     13.163972
  C      -6.533668     -6.815071     11.692243
  O      -6.427511     -7.930307     11.189730
  N      -6.895411     -5.690193     10.971806
  C      -7.186840     -5.593880      9.602776
  C      -7.480426     -6.715980      8.800527
  C      -7.776979     -6.540751      7.453041
  C      -7.774199     -5.269143      6.895635
  F      -8.091893     -5.168796      5.581557
  C      -7.469974     -4.128041      7.655212
  C      -7.346330     -2.737788      7.137794
  O      -7.109427     -1.817299      7.924955
  C      -7.484959     -2.483480      5.647075
  C      -6.995528     -1.143535      5.178260
  C      -7.841551     -0.278037      4.454928
  C      -7.313889      0.883851      3.899869
  N      -6.034924      1.204086      4.101137
  C      -5.199217      0.419788      4.845652
  C      -5.661693     -0.793826      5.377747
  C      -7.192028     -4.326346      9.019572
  H     -10.226229      0.619100      6.589489
  H      -9.448324     -0.561436      7.689843
  H     -10.708037      0.557846      8.290632
  H      -7.421508      0.074906      8.081477
  H      -5.171914      0.083455      8.375217
  H      -3.070490      1.332343      8.911177
  H      -5.759129      7.218068      8.240806
  H      -7.211385      6.248148      8.577982
  H      -8.168863      4.941692      6.783515
  H      -7.790017      3.336995      4.923230
  H      -3.960601      5.956415      6.651957
  H      -7.430448      3.713764      8.793453
  H      -2.945192     -5.289996      8.132366
  H      -4.607662     -4.615681      8.133796
  H      -4.280863     -6.143171      7.309713
  H      -1.625459     -4.497440      6.592316
  H      -0.113079     -2.796966      5.725755
  H       0.881525     -1.854509      3.633398
  H      -1.715077     -2.261756     -0.433260
  H      -3.321682     -2.910213     -0.887880
  H      -5.327624     -2.249976      0.688584
  H      -6.312430     -0.387532      2.032943
  H      -1.606726     -0.051681      0.538881
  H      -3.371768     -4.417665      3.410529
  H      -7.052917     -7.101817     13.741033
  H      -5.313604     -6.989401     13.434908
  H      -6.314806     -5.502537     13.445553
  H      -6.884593     -4.810387     11.479810
  H      -7.473122     -7.709568      9.240540
  H      -8.021101     -7.392729      6.818172
  H      -8.542405     -2.639059      5.378049
  H      -6.917646     -3.268307      5.124130
  H      -8.890952     -0.523102      4.296389
  H      -7.906677      1.557010      3.278392
  H      -4.977167     -1.472362      5.883822
  H      -6.953815     -3.440783      9.612302
  N      -5.442834      3.329409      2.209439
  H      -6.285912      3.413505      1.634036
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.179371679447
  N      -3.597614      4.033512      4.599755
  Mo     -4.452314      2.527927      3.393390
  N      -4.033396      1.005028      4.832579
  C      -2.852777      0.348519      5.351551
  C      -1.750577      1.369240      5.630602
  N      -1.499641      2.226435      4.485847
  C      -1.149275      3.604780      4.760329
  C      -2.347746      4.386951      5.263501
  C      -0.799690      1.668864      3.346528
  C      -1.415127      2.283132      2.085416
  N      -2.840211      2.039600      2.094206
  H      -2.141497      5.466457      5.152739
  H      -2.477043      4.204686      6.346655
  H      -0.783606      4.052392      3.827990
  H      -0.327828      3.700664      5.499083
  H      -0.957363      1.856896      1.179614
  H      -1.232389      3.365619      2.045684
  H      -0.954114      0.580598      3.324797
  H       0.293619      1.851315      3.383188
  H      -3.083897     -0.179335      6.293635
  H      -2.498877     -0.421302      4.639439
  H      -2.076143      2.010368      6.462410
  H      -0.837948      0.834986      5.967047
  C      -9.768153      0.418000      7.613611
  C      -8.781053      1.513268      7.958829
  O      -9.121938      2.698216      7.991794
  N      -7.507859      1.069104      8.227912
  C      -6.376462      1.828552      8.564974
  C      -5.135579      1.167682      8.601761
  C      -3.969984      1.865371      8.900721
  C      -4.038184      3.230405      9.158830
  F      -2.877011      3.900393      9.365950
  C      -5.253493      3.921766      9.131066
  C      -5.309428      5.414606      9.293110
  O      -4.683498      6.002513     10.155973
  C      -6.162080      6.190150      8.256728
  C      -6.077365      5.527236      6.910589
  C      -7.184072      4.854046      6.364230
  C      -6.985427      3.946677      5.330317
  N      -5.760807      3.712568      4.856767
  C      -4.710074      4.463099      5.257637
  C      -4.827595      5.401041      6.294603
  C      -6.422543      3.200587      8.845658
  C      -3.703667     -5.112733      7.587080
  C      -3.520374     -4.385040      6.276167
  O      -4.473609     -3.989963      5.601630
  N      -2.209732     -4.207443      5.894609
  C      -1.742276     -3.634929      4.691334
  C      -0.546593     -2.899970      4.720443
  C      -0.022973     -2.362531      3.549427
  C      -0.710336     -2.544707      2.355163
  F      -0.156612     -2.019540      1.229116
  C      -1.900669     -3.276564      2.282946
  C      -2.665404     -3.566891      1.019231
  O      -3.281239     -4.616270      0.915338
  C      -2.752364     -2.495155     -0.072661
  C      -3.406743     -1.280847      0.534367
  C      -4.758391     -1.369858      0.927830
  C      -5.308723     -0.338956      1.670727
  N      -4.586513      0.734079      2.004783
  C      -3.304914      0.883406      1.581733
  C      -2.678835     -0.133323      0.830051
  C      -2.402192     -3.825744      3.475269
  C      -6.419760     -6.507534     13.180279
  C      -6.631258     -6.775597     11.706002
  O      -6.495862     -7.892993     11.214610
  N      -6.994233     -5.663152     10.967741
  C      -7.250781     -5.585027      9.590476
  C      -7.512029     -6.718814      8.793862
  C      -7.777314     -6.560442      7.437905
  C      -7.778061     -5.294393      6.867551
  F      -8.069307     -5.211394      5.545879
  C      -7.504820     -4.141740      7.621653
  C      -7.386474     -2.754115      7.095935
  O      -7.166388     -1.826515      7.880463
  C      -7.517467     -2.506925      5.603080
  C      -7.030745     -1.163744      5.141230
  C      -7.872112     -0.302905      4.407239
  C      -7.343598      0.862144      3.859295
  N      -6.069558      1.189379      4.078534
  C      -5.239334      0.408722      4.832663
  C      -5.700666     -0.808796      5.357313
  C      -7.255826     -4.323928      8.993801
  H     -10.138843      0.585429      6.592686
  H      -9.349455     -0.592825      7.686396
  H     -10.628438      0.502310      8.291283
  H      -7.334879      0.067150      8.086582
  H      -5.092571      0.099070      8.385795
  H      -3.001066      1.365512      8.923297
  H      -5.769612      7.216106      8.253538
  H      -7.203260      6.227373      8.614199
  H      -8.169652      4.927293      6.820896
  H      -7.802772      3.333451      4.949179
  H      -3.961100      5.942477      6.670391
  H      -7.383732      3.704616      8.818875
  H      -2.771279     -5.262280      8.145826
  H      -4.421327     -4.561553      8.205986
  H      -4.149031     -6.096623      7.377373
  H      -1.497885     -4.474055      6.568825
  H      -0.022496     -2.753691      5.667008
  H       0.917214     -1.811204      3.550217
  H      -1.752679     -2.255650     -0.456830
  H      -3.362555     -2.918238     -0.880752
  H      -5.353449     -2.252860      0.697312
  H      -6.336010     -0.386050      2.034395
  H      -1.634695     -0.050516      0.534073
  H      -3.317351     -4.412816      3.430950
  H      -7.185219     -7.056403     13.746845
  H      -5.442612     -6.913183     13.473095
  H      -6.471396     -5.445602     13.452708
  H      -7.010608     -4.778224     11.466718
  H      -7.503549     -7.707625      9.244396
  H      -7.996347     -7.420644      6.804935
  H      -8.570082     -2.672724      5.321865
  H      -6.940248     -3.289081      5.086712
  H      -8.918003     -0.553881      4.235354
  H      -7.931432      1.531644      3.229184
  H      -5.017787     -1.489962      5.864890
  H      -7.041454     -3.429912      9.582929
  N      -5.462540      3.339841      2.214627
  H      -6.298876      3.440640      1.632079
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.179778333042
  N      -3.593812      4.044239      4.582148
  Mo     -4.440391      2.531476      3.374976
  N      -4.009179      1.010697      4.815134
  C      -2.819814      0.362818      5.326691
  C      -1.726051      1.392707      5.605027
  N      -1.487521      2.249611      4.458316
  C      -1.142211      3.630301      4.730697
  C      -2.343171      4.405741      5.240720
  C      -0.782690      1.694775      3.320131
  C      -1.403684      2.301027      2.056972
  N      -2.827985      2.049379      2.069660
  H      -2.143633      5.486408      5.128732
  H      -2.466366      4.223227      6.324559
  H      -0.787315      4.080063      3.795283
  H      -0.315634      3.731220      5.462980
  H      -0.944747      1.872841      1.152778
  H      -1.226301      3.384119      2.011281
  H      -0.927769      0.604854      3.301122
  H       0.308884      1.887213      3.356556
  H      -3.042859     -0.172256      6.266479
  H      -2.460786     -0.399068      4.609341
  H      -2.055750      2.031578      6.437043
  H      -0.807725      0.867156      5.939796
  C      -9.763483      0.404372      7.614593
  C      -8.776756      1.496606      7.970885
  O      -9.119639      2.680330      8.018704
  N      -7.502907      1.050323      8.233975
  C      -6.371161      1.806756      8.574535
  C      -5.129713      1.145264      8.612576
  C      -3.965031      1.843609      8.912929
  C      -4.033729      3.208853      9.170124
  F      -2.873167      3.879123      9.379127
  C      -5.248795      3.900227      9.139870
  C      -5.306642      5.393718      9.293660
  O      -4.680028      5.988318     10.151294
  C      -6.169818      6.159861      8.259082
  C      -6.083346      5.499648      6.911616
  C      -7.184520      4.817860      6.364920
  C      -6.979529      3.918000      5.325959
  N      -5.754078      3.701442      4.845970
  C      -4.710100      4.458588      5.248438
  C      -4.834658      5.388714      6.291796
  C      -6.417257      3.178377      8.855488
  C      -3.871775     -5.079758      7.538812
  C      -3.641866     -4.357583      6.231729
  O      -4.570871     -3.971041      5.519565
  N      -2.319385     -4.180766      5.893290
  C      -1.815424     -3.614997      4.701167
  C      -0.626256     -2.870809      4.761234
  C      -0.071520     -2.336775      3.602312
  C      -0.722653     -2.529845      2.389738
  F      -0.142966     -2.004939      1.276904
  C      -1.903982     -3.272241      2.287634
  C      -2.636141     -3.571549      1.007857
  O      -3.253763     -4.619268      0.896936
  C      -2.714340     -2.494930     -0.080226
  C      -3.378766     -1.284569      0.527345
  C      -4.729352     -1.381102      0.926116
  C      -5.284195     -0.351292      1.669113
  N      -4.568301      0.729167      1.993865
  C      -3.288198      0.883447      1.567658
  C      -2.656984     -0.132211      0.818884
  C      -2.434865     -3.820012      3.466356
  C      -6.424743     -6.521718     13.206677
  C      -6.630322     -6.786535     11.731182
  O      -6.509222     -7.906270     11.241107
  N      -6.972636     -5.670370     10.989738
  C      -7.217737     -5.592498      9.610046
  C      -7.492308     -6.724598      8.816206
  C      -7.750689     -6.566800      7.459125
  C      -7.736424     -5.301546      6.885613
  F      -8.028029     -5.216545      5.563997
  C      -7.450627     -4.150077      7.637521
  C      -7.326019     -2.762224      7.112476
  O      -7.101960     -1.838348      7.898607
  C      -7.482649     -2.507453      5.622080
  C      -7.003397     -1.161917      5.154662
  C      -7.856987     -0.293889      4.443838
  C      -7.336397      0.873859      3.892676
  N      -6.058127      1.198471      4.090780
  C      -5.214516      0.410761      4.823492
  C      -5.668243     -0.810420      5.346149
  C      -7.203352     -4.333220      9.010038
  H     -10.135351      0.583589      6.596158
  H      -9.342832     -0.606466      7.674138
  H     -10.623018      0.479486      8.294243
  H      -7.331025      0.050115      8.083940
  H      -5.084269      0.076335      8.396219
  H      -2.996020      1.343995      8.936914
  H      -5.789373      7.190328      8.253856
  H      -7.210463      6.186248      8.619374
  H      -8.169384      4.878295      6.824966
  H      -7.791891      3.298729      4.943710
  H      -3.972887      5.937809      6.667459
  H      -7.378624      3.681987      8.828651
  H      -2.959381     -5.223082      8.131253
  H      -4.612519     -4.526017      8.128861
  H      -4.305768     -6.066496      7.321630
  H      -1.629119     -4.442112      6.591721
  H      -0.131531     -2.713803      5.721793
  H       0.864289     -1.777977      3.626777
  H      -1.712364     -2.248066     -0.453215
  H      -3.315555     -2.916853     -0.895438
  H      -5.319368     -2.268820      0.700976
  H      -6.310593     -0.402912      2.034533
  H      -1.614186     -0.043026      0.520249
  H      -3.341485     -4.417363      3.395498
  H      -7.197859     -7.064779     13.768367
  H      -5.452785     -6.936518     13.504317
  H      -6.467820     -5.459768     13.480619
  H      -6.982870     -4.784203     11.486580
  H      -7.498923     -7.711813      9.270040
  H      -7.979693     -7.426610      6.828888
  H      -8.538898     -2.673996      5.355589
  H      -6.914032     -3.288266      5.094099
  H      -8.906693     -0.541186      4.290757
  H      -7.934640      1.547598      3.277027
  H      -4.978279     -1.497171      5.833848
  H      -6.979812     -3.440772      9.598102
  N      -5.457533      3.337910      2.198816
  H      -6.293479      3.437120      1.615401
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.177969538288
  N      -3.562097      4.031112      4.578585
  Mo     -4.422755      2.524185      3.373910
  N      -3.963145      1.001705      4.804542
  C      -2.766212      0.347784      5.293392
  C      -1.666941      1.374977      5.565743
  N      -1.446541      2.238631      4.421518
  C      -1.103155      3.619274      4.697194
  C      -2.302764      4.389038      5.225437
  C      -0.759139      1.693127      3.267772
  C      -1.401344      2.308597      2.016021
  N      -2.825998      2.053105      2.045226
  H      -2.106270      5.470946      5.119997
  H      -2.413902      4.198400      6.309180
  H      -0.760752      4.075910      3.760428
  H      -0.268773      3.720890      5.420700
  H      -0.954521      1.889938      1.101360
  H      -1.226329      3.392306      1.977032
  H      -0.902970      0.602920      3.243688
  H       0.332859      1.886331      3.288513
  H      -2.976419     -0.197300      6.230465
  H      -2.417707     -0.407122      4.562634
  H      -1.985338      2.008549      6.406305
  H      -0.744776      0.846648      5.885840
  C     -10.070837      0.617237      7.498967
  C      -9.008436      1.618856      7.901355
  O      -9.259133      2.824039      7.971075
  N      -7.774916      1.071946      8.170368
  C      -6.598532      1.740423      8.544016
  C      -5.404658      0.995342      8.599023
  C      -4.203177      1.608694      8.935300
  C      -4.184244      2.972045      9.206566
  F      -2.986104      3.557986      9.451617
  C      -5.347731      3.745807      9.158226
  C      -5.301087      5.236991      9.334169
  O      -4.655904      5.772354     10.216875
  C      -6.113430      6.077520      8.316517
  C      -6.038604      5.454698      6.951517
  C      -7.145672      4.792109      6.395086
  C      -6.946917      3.901074      5.348614
  N      -5.723274      3.686016      4.862695
  C      -4.677991      4.436162      5.264924
  C      -4.794515      5.351025      6.323490
  C      -6.556472      3.108702      8.842380
  C      -3.651151     -5.104966      7.585218
  C      -3.467043     -4.373890      6.273233
  O      -4.417904     -3.973945      5.595233
  N      -2.156585     -4.193817      5.893409
  C      -1.694070     -3.619406      4.688931
  C      -0.505347     -2.871820      4.706449
  C       0.005723     -2.336852      3.526870
  C      -0.689005     -2.533283      2.339511
  F      -0.149360     -2.013181      1.204756
  C      -1.873121     -3.275949      2.281904
  C      -2.650008     -3.580232      1.029840
  O      -3.269436     -4.628418      0.938642
  C      -2.736046     -2.514574     -0.068415
  C      -3.395897     -1.297199      0.531688
  C      -4.742466     -1.391480      0.946253
  C      -5.289980     -0.358298      1.690126
  N      -4.569641      0.723867      2.000871
  C      -3.293770      0.879184      1.553895
  C      -2.672790     -0.141662      0.802607
  C      -2.358756     -3.823437      3.478210
  C      -6.332310     -6.489092     13.207575
  C      -6.574038     -6.743424     11.735781
  O      -6.471861     -7.860788     11.236919
  N      -6.919720     -5.619697     11.007898
  C      -7.192520     -5.531668      9.633791
  C      -7.492977     -6.656994      8.839660
  C      -7.779444     -6.490141      7.489561
  C      -7.768876     -5.221505      6.923565
  F      -8.083751     -5.127571      5.607905
  C      -7.455288     -4.076677      7.675127
  C      -7.323973     -2.688326      7.152691
  O      -7.032902     -1.775177      7.928869
  C      -7.508167     -2.430553      5.666317
  C      -7.003015     -1.102200      5.181126
  C      -7.842844     -0.209689      4.484185
  C      -7.297933      0.943668      3.925582
  N      -6.008741      1.232902      4.107062
  C      -5.177244      0.421710      4.828962
  C      -5.655862     -0.789458      5.352536
  C      -7.178690     -4.269497      9.040587
  H     -10.407458      0.852341      6.479609
  H      -9.732256     -0.424289      7.538287
  H     -10.934558      0.743308      8.165566
  H      -7.676327      0.063551      8.002329
  H      -5.424011     -0.071518      8.370788
  H      -3.272134      1.042934      8.978504
  H      -5.688219      7.089855      8.351714
  H      -7.157063      6.139020      8.663783
  H      -8.128141      4.848856      6.860579
  H      -7.762873      3.288310      4.963385
  H      -3.929161      5.891250      6.703528
  H      -7.480745      3.676891      8.804257
  H      -2.716666     -5.256663      8.140093
  H      -4.365145     -4.554733      8.211891
  H      -4.097980     -6.087345      7.377384
  H      -1.443233     -4.459440      6.566664
  H       0.024431     -2.714399      5.648013
  H       0.940912     -1.776047      3.514916
  H      -1.736404     -2.273373     -0.451824
  H      -3.343791     -2.943686     -0.874969
  H      -5.333142     -2.282382      0.735834
  H      -6.310496     -0.410323      2.071310
  H      -1.633430     -0.055360      0.492398
  H      -3.264482     -4.424312      3.439410
  H      -7.098024     -7.028653     13.782729
  H      -5.358326     -6.915279     13.481475
  H      -6.359064     -5.428624     13.489168
  H      -6.910816     -4.736303     11.509756
  H      -7.497216     -7.646432      9.288394
  H      -8.024632     -7.345707      6.859692
  H      -8.574067     -2.571059      5.424585
  H      -6.970195     -3.227316      5.130516
  H      -8.901709     -0.426146      4.348626
  H      -7.885490      1.634653      3.319255
  H      -4.980802     -1.497023      5.830776
  H      -6.932725     -3.382714      9.628254
  N      -5.459984      3.331002      2.216361
  H      -6.304036      3.430888      1.644743
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.179881964029
  N      -3.584545      4.048144      4.579811
  Mo     -4.440800      2.538127      3.374657
  N      -4.002869      1.015356      4.813085
  C      -2.811722      0.365630      5.318571
  C      -1.714763      1.393334      5.594598
  N      -1.479447      2.250308      4.446855
  C      -1.131563      3.630477      4.719108
  C      -2.330661      4.406446      5.234246
  C      -0.781840      1.695050      3.303965
  C      -1.409603      2.303126      2.043819
  N      -2.834298      2.053869      2.062385
  H      -2.130124      5.487105      5.123872
  H      -2.450082      4.222108      6.318266
  H      -0.779198      4.081448      3.783321
  H      -0.302665      3.730489      5.448890
  H      -0.955620      1.876165      1.136388
  H      -1.231304      3.386052      1.998496
  H      -0.928521      0.605180      3.285741
  H       0.310342      1.885399      3.334297
  H      -3.031627     -0.172822      6.257287
  H      -2.456488     -0.394917      4.596931
  H      -2.040535      2.032571      6.427953
  H      -0.796582      0.865690      5.926540
  C      -9.854063      0.468954      7.581012
  C      -8.845635      1.535071      7.956117
  O      -9.163476      2.725198      8.014724
  N      -7.579979      1.061108      8.212009
  C      -6.434288      1.793269      8.559842
  C      -5.203551      1.110681      8.592176
  C      -4.027529      1.787011      8.898620
  C      -4.073265      3.150931      9.166091
  F      -2.901859      3.799590      9.381138
  C      -5.276471      3.862920      9.141394
  C      -5.307034      5.355050      9.310208
  O      -4.660030      5.930115     10.166179
  C      -6.146857      6.149117      8.277948
  C      -6.064896      5.501688      6.924038
  C      -7.170432      4.832357      6.371521
  C      -6.970311      3.933792      5.330995
  N      -5.745822      3.711382      4.850644
  C      -4.698158      4.461350      5.254173
  C      -4.817565      5.386390      6.303420
  C      -6.456849      3.162918      8.852248
  C      -3.800039     -5.067533      7.573402
  C      -3.580423     -4.350406      6.261231
  O      -4.514225     -3.952980      5.560946
  N      -2.261032     -4.185539      5.906063
  C      -1.769589     -3.621171      4.708327
  C      -0.578465     -2.879474      4.751411
  C      -0.038825     -2.347867      3.583899
  C      -0.706587     -2.541759      2.380796
  F      -0.136989     -2.025047      1.259062
  C      -1.892952     -3.279379      2.296208
  C      -2.646127     -3.577195      1.027235
  O      -3.255561     -4.629568      0.917571
  C      -2.731096     -2.502374     -0.062087
  C      -3.395269     -1.289346      0.541601
  C      -4.744365     -1.383040      0.946717
  C      -5.296715     -0.348964      1.686060
  N      -4.578052      0.732879      2.002658
  C      -3.298704      0.884208      1.569124
  C      -2.672352     -0.135770      0.822239
  C      -2.407887     -3.823968      3.483017
  C      -6.396314     -6.538848     13.197540
  C      -6.619900     -6.799031     11.724011
  O      -6.526902     -7.921255     11.233966
  N      -6.949411     -5.676002     10.986605
  C      -7.210261     -5.590593      9.610074
  C      -7.508684     -6.716368      8.815263
  C      -7.781154     -6.550798      7.461826
  C      -7.757048     -5.284029      6.892540
  F      -8.057762     -5.191088      5.573682
  C      -7.448692     -4.138932      7.645033
  C      -7.316161     -2.751320      7.121188
  O      -7.051755     -1.833739      7.901930
  C      -7.481644     -2.495978      5.632339
  C      -6.999514     -1.154657      5.155890
  C      -7.850673     -0.288954      4.439504
  C      -7.326220      0.872209      3.878509
  N      -6.048053      1.197392      4.077987
  C      -5.208320      0.416040      4.822333
  C      -5.664224     -0.803617      5.346838
  C      -7.186959     -4.329553      9.014016
  H     -10.217896      0.670796      6.563796
  H      -9.455475     -0.551123      7.627749
  H     -10.714566      0.553540      8.258193
  H      -7.428695      0.059053      8.052737
  H      -5.174858      0.043081      8.367204
  H      -3.067272      1.270847      8.920529
  H      -5.746217      7.171909      8.286865
  H      -7.189289      6.192384      8.631482
  H      -8.155257      4.897928      6.830670
  H      -7.786455      3.321202      4.946492
  H      -3.952348      5.928169      6.681704
  H      -7.410001      3.681861      8.833488
  H      -2.880433     -5.223543      8.151598
  H      -4.523353     -4.503552      8.175928
  H      -4.251946     -6.047813      7.363127
  H      -1.563710     -4.451822      6.595546
  H      -0.070368     -2.721742      5.704819
  H       0.897587     -1.789755      3.594288
  H      -1.730505     -2.255505     -0.438533
  H      -3.333496     -2.927077     -0.875125
  H      -5.335059     -2.272286      0.729343
  H      -6.320961     -0.398759      2.057532
  H      -1.630896     -0.049758      0.519261
  H      -3.318417     -4.415917      3.425103
  H      -7.172804     -7.070026     13.765996
  H      -5.428620     -6.969647     13.485926
  H      -6.419611     -5.476647     13.472915
  H      -6.938346     -4.790722     11.484895
  H      -7.522954     -7.704946      9.265903
  H      -8.027139     -7.406336      6.832267
  H      -8.541081     -2.656823      5.374901
  H      -6.921600     -3.281217      5.103034
  H      -8.900662     -0.534936      4.286214
  H      -7.921861      1.541477      3.255802
  H      -4.977291     -1.487519      5.841694
  H      -6.944750     -3.442015      9.602113
  N      -5.460768      3.346956      2.203067
  H      -6.298022      3.449650      1.622323
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.177892851687
  N      -3.627815      4.045678      4.552631
  Mo     -4.476639      2.521831      3.357627
  N      -4.048683      1.017817      4.817061
  C      -2.863555      0.363657      5.328273
  C      -1.766200      1.391490      5.602357
  N      -1.521907      2.246074      4.453965
  C      -1.178248      3.628209      4.719815
  C      -2.380378      4.410009      5.215108
  C      -0.812231      1.689207      3.320804
  C      -1.428396      2.294324      2.055934
  N      -2.851654      2.040470      2.061416
  H      -2.177431      5.489268      5.095669
  H      -2.510905      4.236495      6.299469
  H      -0.816800      4.070909      3.783510
  H      -0.356373      3.734079      5.456661
  H      -0.964808      1.866600      1.153808
  H      -1.252689      3.377645      2.010941
  H      -0.956903      0.599763      3.302126
  H       0.279244      1.881355      3.361043
  H      -3.087934     -0.165128      6.271609
  H      -2.510944     -0.404307      4.613289
  H      -2.095984      2.034309      6.431315
  H      -0.850561      0.864319      5.941765
  C      -9.595977      0.263214      7.727498
  C      -8.650874      1.406242      8.033421
  O      -9.046500      2.574023      8.070780
  N      -7.351913      1.021566      8.268123
  C      -6.243430      1.828773      8.568355
  C      -4.979284      1.214371      8.576566
  C      -3.832036      1.956206      8.837344
  C      -3.942807      3.319610      9.090982
  F      -2.801683      4.032460      9.261983
  C      -5.183017      3.966281      9.090837
  C      -5.290554      5.457811      9.237459
  O      -4.673760      6.079874     10.082832
  C      -6.197982      6.185531      8.213644
  C      -6.113865      5.511595      6.873171
  C      -7.213109      4.813893      6.341686
  C      -7.008602      3.908386      5.307369
  N      -5.784373      3.695125      4.823310
  C      -4.740950      4.462832      5.214663
  C      -4.866409      5.402331      6.249042
  C      -6.332206      3.200729      8.839093
  C      -3.789700     -4.997223      7.633738
  C      -3.577447     -4.307045      6.307937
  O      -4.517247     -3.922485      5.608642
  N      -2.258753     -4.147502      5.946084
  C      -1.764981     -3.594942      4.742732
  C      -0.577420     -2.848512      4.788605
  C      -0.028589     -2.327223      3.621845
  C      -0.684498     -2.534115      2.414075
  F      -0.108059     -2.022849      1.293398
  C      -1.866856     -3.276856      2.324709
  C      -2.605306     -3.585427      1.049891
  O      -3.217867     -4.636899      0.947813
  C      -2.691578     -2.519649     -0.047517
  C      -3.364422     -1.310470      0.549419
  C      -4.713738     -1.415021      0.943209
  C      -5.279570     -0.382183      1.670367
  N      -4.575206      0.707774      1.989200
  C      -3.297410      0.868143      1.570017
  C      -2.654594     -0.149059      0.832904
  C      -2.392126     -3.812292      3.513654
  C      -6.503864     -6.635602     13.131467
  C      -6.736577     -6.877065     11.655836
  O      -6.652068     -7.993746     11.151125
  N      -7.049028     -5.740804     10.931108
  C      -7.301780     -5.635128      9.554852
  C      -7.605521     -6.747365      8.743209
  C      -7.868702     -6.559953      7.390700
  C      -7.829187     -5.286150      6.838832
  F      -8.123425     -5.174307      5.519778
  C      -7.513574     -4.154329      7.608448
  C      -7.362896     -2.759632      7.108722
  O      -7.088443     -1.858597      7.907510
  C      -7.546971     -2.467546      5.629462
  C      -7.062079     -1.115730      5.190763
  C      -7.915525     -0.230219      4.501316
  C      -7.391289      0.940480      3.960969
  N      -6.104630      1.243189      4.136972
  C      -5.259729      0.435661      4.845777
  C      -5.721785     -0.779552      5.374097
  C      -7.263355     -4.366538      8.976062
  H     -10.004001      0.403566      6.716719
  H      -9.128354     -0.726673      7.794974
  H     -10.438743      0.313655      8.430106
  H      -7.139824      0.026849      8.131361
  H      -4.903843      0.146763      8.366332
  H      -2.845158      1.491907      8.834179
  H      -5.847491      7.226234      8.189381
  H      -7.232206      6.185954      8.593065
  H      -8.195790      4.871784      6.806761
  H      -7.818438      3.279328      4.935877
  H      -4.006135      5.959140      6.616695
  H      -7.311699      3.668761      8.835925
  H      -2.865721     -5.157193      8.203579
  H      -4.496112     -4.411140      8.232087
  H      -4.259492     -5.974305      7.446530
  H      -1.561321     -4.405961      6.638286
  H      -0.078472     -2.680266      5.745033
  H       0.906551     -1.767695      3.636568
  H      -1.691637     -2.268229     -0.423154
  H      -3.289244     -2.952763     -0.859705
  H      -5.296096     -2.309196      0.723531
  H      -6.307933     -0.438212      2.028625
  H      -1.611644     -0.053348      0.536471
  H      -3.300580     -4.408227      3.454603
  H      -7.287172     -7.159321     13.697332
  H      -5.542151     -7.084891     13.411947
  H      -6.508751     -5.575844     13.417172
  H      -7.028682     -4.861703     11.440255
  H      -7.631378     -7.742052      9.179904
  H      -8.120065     -7.403059      6.746859
  H      -8.609599     -2.616956      5.378550
  H      -6.997999     -3.240993      5.070632
  H      -8.969045     -0.465905      4.356428
  H      -7.990481      1.628110      3.361965
  H      -5.031561     -1.481498      5.843474
  H      -7.016785     -3.489293      9.577764
  N      -5.491837      3.315941      2.172623
  H      -6.321074      3.417750      1.580158
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.180046992889
  N      -3.595597      4.046684      4.568083
  Mo     -4.451223      2.533043      3.364193
  N      -4.010994      1.013864      4.805827
  C      -2.819916      0.362879      5.309216
  C      -1.723572      1.391086      5.585553
  N      -1.489060      2.249800      4.438753
  C      -1.142798      3.630256      4.711435
  C      -2.342748      4.406059      5.224025
  C      -0.788387      1.696984      3.296888
  C      -1.415317      2.305525      2.037228
  N      -2.839404      2.053451      2.053154
  H      -2.142221      5.486653      5.112835
  H      -2.463684      4.222745      6.307961
  H      -0.789955      4.081121      3.775765
  H      -0.314689      3.731112      5.441956
  H      -0.959155      1.880323      1.130057
  H      -1.239003      3.388817      1.993259
  H      -0.933133      0.607131      3.276673
  H       0.303355      1.889263      3.329217
  H      -3.039126     -0.176281      6.247755
  H      -2.465717     -0.397099      4.586364
  H      -2.049972      2.029381      6.419297
  H      -0.804943      0.864090      5.917203
  C      -9.804142      0.433368      7.620067
  C      -8.805127      1.511730      7.984866
  O      -9.135546      2.698570      8.041447
  N      -7.534962      1.051113      8.242020
  C      -6.394706      1.795423      8.581259
  C      -5.159589      1.121999      8.615871
  C      -3.987152      1.809202      8.911716
  C      -4.041546      3.175021      9.168917
  F      -2.873880      3.833747      9.373366
  C      -5.250064      3.878103      9.142363
  C      -5.292531      5.371644      9.295164
  O      -4.663595      5.961038     10.154891
  C      -6.157552      6.144135      8.267516
  C      -6.075976      5.490469      6.916592
  C      -7.179348      4.812038      6.370309
  C      -6.977930      3.915762      5.327891
  N      -5.754041      3.700821      4.842870
  C      -4.708379      4.456843      5.242744
  C      -4.829721      5.381201      6.292260
  C      -6.426196      3.167402      8.861244
  C      -3.806421     -5.036531      7.584227
  C      -3.584993     -4.326523      6.268851
  O      -4.518490     -3.928249      5.568563
  N      -2.265019     -4.169075      5.912253
  C      -1.770285     -3.607275      4.714215
  C      -0.580339     -2.864184      4.760790
  C      -0.035453     -2.335418      3.594631
  C      -0.696742     -2.533519      2.388604
  F      -0.123653     -2.017491      1.268371
  C      -1.880728     -3.274184      2.299779
  C      -2.624240     -3.578963      1.026909
  O      -3.234287     -4.631210      0.919781
  C      -2.712835     -2.505548     -0.063166
  C      -3.382105     -1.295329      0.539571
  C      -4.730810     -1.394404      0.943216
  C      -5.288463     -0.361049      1.678790
  N      -4.575424      0.724981      1.993989
  C      -3.296918      0.880774      1.563244
  C      -2.664663     -0.138069      0.819442
  C      -2.402126     -3.814726      3.486224
  C      -6.422516     -6.553073     13.186353
  C      -6.652377     -6.810291     11.713206
  O      -6.560143     -7.931267     11.220032
  N      -6.977642     -5.684657     10.978010
  C      -7.237521     -5.596033      9.601667
  C      -7.537962     -6.719579      8.804525
  C      -7.805493     -6.550923      7.450482
  C      -7.772984     -5.283712      6.882705
  F      -8.066480     -5.188402      5.562269
  C      -7.462064     -4.140920      7.637640
  C      -7.316780     -2.753742      7.116173
  O      -7.052296     -1.838498      7.900048
  C      -7.492172     -2.491473      5.629763
  C      -7.010191     -1.148567      5.158619
  C      -7.861509     -0.281113      4.444451
  C      -7.337580      0.881613      3.886250
  N      -6.057836      1.203487      4.081045
  C      -5.217415      0.418511      4.820708
  C      -5.674194     -0.799403      5.348053
  C      -7.207913     -4.334302      9.007504
  H     -10.170203      0.623401      6.601311
  H      -9.396255     -0.582743      7.674707
  H     -10.664832      0.515446      8.297332
  H      -7.374538      0.049215      8.090845
  H      -5.124989      0.053024      8.399354
  H      -3.022988      1.300168      8.932411
  H      -5.776098      7.174244      8.266018
  H      -7.197155      6.170010      8.631084
  H      -8.162954      4.872077      6.833068
  H      -7.791634      3.298767      4.945450
  H      -3.966325      5.927826      6.667762
  H      -7.382924      3.679947      8.838486
  H      -2.885537     -5.204649      8.156902
  H      -4.516604     -4.459295      8.188993
  H      -4.275088     -6.010522      7.380760
  H      -1.568999     -4.436885      6.602420
  H      -0.076980     -2.703148      5.716151
  H       0.900677     -1.776979      3.608305
  H      -1.713153     -2.254091     -0.439165
  H      -3.312913     -2.933327     -0.876342
  H      -5.317755     -2.286252      0.726317
  H      -6.313661     -0.413763      2.047020
  H      -1.623077     -0.047797      0.517458
  H      -3.311668     -4.408047      3.425322
  H      -7.198121     -7.083170     13.756944
  H      -5.454726     -6.986734     13.470270
  H      -6.441903     -5.491251     13.463512
  H      -6.962811     -4.800125     11.477604
  H      -7.557249     -7.708765      9.253763
  H      -8.053138     -7.404548      6.819004
  H      -8.552933     -2.650314      5.376579
  H      -6.936217     -3.275014      5.093507
  H      -8.912026     -0.525674      4.292433
  H      -7.934710      1.553336      3.267614
  H      -4.986321     -1.486341      5.838399
  H      -6.962869     -3.448654      9.597321
  N      -5.471823      3.338477      2.191459
  H      -6.306081      3.443145      1.606739
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.180079841170
  N      -3.596490      4.058720      4.562403
  Mo     -4.460316      2.544183      3.363169
  N      -4.014073      1.028561      4.806855
  C      -2.820240      0.377477      5.303831
  C      -1.722113      1.404866      5.575168
  N      -1.491144      2.261297      4.425917
  C      -1.142826      3.641801      4.695148
  C      -2.340358      4.418515      5.211882
  C      -0.795735      1.706166      3.281940
  C      -1.427786      2.312869      2.023707
  N      -2.852072      2.062057      2.045467
  H      -2.140182      5.498944      5.098481
  H      -2.456039      4.236420      6.296628
  H      -0.793361      4.091407      3.757627
  H      -0.311821      3.743063      5.422320
  H      -0.975734      1.885638      1.115363
  H      -1.250979      3.395922      1.976762
  H      -0.941038      0.616231      3.264371
  H       0.296258      1.897908      3.309128
  H      -3.034403     -0.163384      6.242331
  H      -2.469853     -0.381230      4.578174
  H      -2.045122      2.044613      6.409216
  H      -0.802695      0.877548      5.904094
  C      -9.788115      0.407020      7.598160
  C      -8.793462      1.486140      7.972815
  O      -9.133080      2.668545      8.059686
  N      -7.515312      1.031466      8.198924
  C      -6.375775      1.777298      8.537250
  C      -5.136401      1.110546      8.548135
  C      -3.965669      1.798858      8.848517
  C      -4.025468      3.159777      9.129471
  F      -2.860058      3.820857      9.338683
  C      -5.237810      3.856648      9.124837
  C      -5.287067      5.346978      9.306208
  O      -4.631789      5.925925     10.153294
  C      -6.144168      6.135185      8.284220
  C      -6.067135      5.491799      6.928150
  C      -7.173396      4.819249      6.380689
  C      -6.975968      3.926251      5.335068
  N      -5.753714      3.712112      4.845511
  C      -4.705537      4.465373      5.244788
  C      -4.822792      5.384036      6.299892
  C      -6.412532      3.143979      8.842279
  C      -3.794481     -5.005564      7.640063
  C      -3.575843     -4.299479      6.322276
  O      -4.510543     -3.887776      5.631376
  N      -2.257895     -4.159925      5.952178
  C      -1.770728     -3.600835      4.749586
  C      -0.582042     -2.855375      4.786294
  C      -0.046688     -2.327940      3.615090
  C      -0.716068     -2.530399      2.414353
  F      -0.152477     -2.015339      1.288932
  C      -1.899511     -3.273127      2.335490
  C      -2.650896     -3.581409      1.068225
  O      -3.258259     -4.635702      0.965753
  C      -2.733084     -2.516631     -0.030843
  C      -3.399989     -1.299363      0.560188
  C      -4.748168     -1.393532      0.966263
  C      -5.303330     -0.354124      1.694651
  N      -4.588523      0.733485      2.000316
  C      -3.310476      0.885572      1.565802
  C      -2.681037     -0.140156      0.828488
  C      -2.410940     -3.812640      3.526788
  C      -6.459155     -6.574682     13.177434
  C      -6.676468     -6.829509     11.701963
  O      -6.597726     -7.952496     11.211139
  N      -6.985280     -5.700751     10.964287
  C      -7.234683     -5.608416      9.586202
  C      -7.534116     -6.728828      8.784186
  C      -7.793826     -6.555337      7.429164
  C      -7.756516     -5.286392      6.865547
  F      -8.042821     -5.186929      5.543770
  C      -7.447639     -4.146493      7.625597
  C      -7.303315     -2.756589      7.110704
  O      -7.016008     -1.849292      7.895788
  C      -7.485518     -2.486481      5.626635
  C      -7.007350     -1.141482      5.158374
  C      -7.862077     -0.273961      4.447989
  C      -7.341767      0.891311      3.891779
  N      -6.062284      1.215288      4.085236
  C      -5.218838      0.430114      4.821487
  C      -5.672062     -0.789781      5.346698
  C      -7.198219     -4.345194      8.995579
  H     -10.168302      0.614450      6.588096
  H      -9.371263     -0.606577      7.626928
  H     -10.640984      0.468257      8.287313
  H      -7.349125      0.034707      8.022166
  H      -5.097425      0.045121      8.313390
  H      -2.998858      1.294689      8.855782
  H      -5.755549      7.162667      8.291298
  H      -7.183692      6.165236      8.647373
  H      -8.155433      4.878259      6.846813
  H      -7.791360      3.311214      4.952916
  H      -3.957476      5.927232      6.675991
  H      -7.372530      3.650761      8.838838
  H      -2.869690     -5.195697      8.199355
  H      -4.482331     -4.412429      8.255627
  H      -4.288940     -5.967768      7.442039
  H      -1.557770     -4.435383      6.635148
  H      -0.072999     -2.690289      5.737916
  H       0.887508     -1.766150      3.620809
  H      -1.731735     -2.271267     -0.406649
  H      -3.332692     -2.949082     -0.841905
  H      -5.336431     -2.286537      0.757848
  H      -6.327774     -0.403151      2.065373
  H      -1.639877     -0.053734      0.523980
  H      -3.319430     -4.408941      3.473307
  H      -7.241913     -7.102214     13.740539
  H      -5.495712     -7.012600     13.469564
  H      -6.476471     -5.513071     13.455485
  H      -6.966765     -4.816781     11.464703
  H      -7.559027     -7.719242      9.230423
  H      -8.040128     -7.406460      6.793833
  H      -8.547135     -2.645464      5.377517
  H      -6.930881     -3.267098      5.084267
  H      -8.912245     -0.520599      4.296841
  H      -7.941120      1.563286      3.275438
  H      -4.982408     -1.476581      5.834390
  H      -6.955472     -3.461672      9.589506
  N      -5.482860      3.349671      2.192754
  H      -6.316578      3.460943      1.608571
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.180201133774
  N      -3.602665      4.067449      4.539370
  Mo     -4.470674      2.546613      3.348562
  N      -4.010549      1.035736      4.794064
  C      -2.811117      0.391236      5.286296
  C      -1.715437      1.423447      5.548866
  N      -1.493392      2.276135      4.395019
  C      -1.146908      3.658356      4.657521
  C      -2.343421      4.432879      5.179730
  C      -0.802388      1.719361      3.249075
  C      -1.443805      2.320281      1.992592
  N      -2.867159      2.065189      2.022826
  H      -2.147255      5.513623      5.062338
  H      -2.451378      4.253191      6.265653
  H      -0.805201      4.106190      3.716278
  H      -0.311383      3.764446      5.378791
  H      -0.995424      1.892078      1.082826
  H      -1.270814      3.403762      1.941405
  H      -0.943828      0.628741      3.235837
  H       0.289046      1.914977      3.269510
  H      -3.017604     -0.149488      6.226645
  H      -2.461130     -0.366456      4.559731
  H      -2.036863      2.065342      6.381883
  H      -0.792633      0.900654      5.875513
  C      -9.764173      0.373200      7.676812
  C      -8.772458      1.461317      8.033280
  O      -9.114033      2.644681      8.095896
  N      -7.493381      1.013223      8.266600
  C      -6.354208      1.765859      8.589656
  C      -5.115634      1.098266      8.612301
  C      -3.943882      1.791016      8.896972
  C      -4.002150      3.156810      9.153242
  F      -2.836028      3.819891      9.351495
  C      -5.213885      3.854736      9.137831
  C      -5.260789      5.347394      9.300763
  O      -4.607555      5.934810     10.143621
  C      -6.133328      6.125593      8.283910
  C      -6.062624      5.482349      6.927509
  C      -7.169850      4.805999      6.386483
  C      -6.975860      3.917117      5.336946
  N      -5.755997      3.710221      4.838498
  C      -4.707944      4.467334      5.231400
  C      -4.822591      5.382697      6.289836
  C      -6.389633      3.138216      8.868774
  C      -3.764816     -4.956760      7.673598
  C      -3.552389     -4.266000      6.346618
  O      -4.490182     -3.857783      5.657445
  N      -2.236464     -4.134386      5.967213
  C      -1.755265     -3.581920      4.759083
  C      -0.569451     -2.831681      4.786318
  C      -0.040887     -2.309454      3.609639
  C      -0.714613     -2.521470      2.413119
  F      -0.157497     -2.011682      1.282131
  C      -1.896121     -3.268393      2.343900
  C      -2.652111     -3.586160      1.081743
  O      -3.259834     -4.641073      0.989314
  C      -2.741014     -2.527262     -0.022521
  C      -3.408817     -1.308189      0.563494
  C      -4.755145     -1.403976      0.975110
  C      -5.311108     -0.362144      1.699063
  N      -4.598550      0.729765      1.994894
  C      -3.323141      0.882960      1.554529
  C      -2.692381     -0.144925      0.821256
  C      -2.399777     -3.803815      3.540296
  C      -6.570045     -6.572747     13.176662
  C      -6.755984     -6.832807     11.697838
  O      -6.669105     -7.957916     11.213311
  N      -7.045422     -5.706149     10.949228
  C      -7.265304     -5.618001      9.565858
  C      -7.544696     -6.740978      8.760231
  C      -7.775880     -6.571263      7.399542
  C      -7.730581     -5.303454      6.833991
  F      -7.988331     -5.207860      5.505996
  C      -7.440826     -4.161053      7.597824
  C      -7.292451     -2.771240      7.083665
  O      -7.020989     -1.862258      7.872570
  C      -7.465130     -2.500070      5.598630
  C      -6.993233     -1.150958      5.136627
  C      -7.851587     -0.285261      4.428331
  C      -7.337443      0.885970      3.879398
  N      -6.059964      1.215836      4.076078
  C      -5.212405      0.431472      4.809104
  C      -5.660310     -0.792496      5.329697
  C      -7.219429     -4.356129      8.973047
  H     -10.141667      0.560649      6.661847
  H      -9.345244     -0.638879      7.725827
  H     -10.619143      0.445944      8.362150
  H      -7.326613      0.012543      8.111717
  H      -5.078073      0.028479      8.398679
  H      -2.977718      1.285763      8.912393
  H      -5.753818      7.156470      8.286363
  H      -7.170209      6.147784      8.655267
  H      -8.148856      4.859833      6.859654
  H      -7.790582      3.298376      4.959198
  H      -3.957321      5.929373      6.661014
  H      -7.349607      3.645016      8.859393
  H      -2.836180     -5.152013      8.224671
  H      -4.438389     -4.349348      8.290910
  H      -4.272935     -5.914789      7.490743
  H      -1.533019     -4.404994      6.648734
  H      -0.057117     -2.658420      5.734700
  H       0.890881     -1.743647      3.607982
  H      -1.741579     -2.281335     -0.402946
  H      -3.342039     -2.965502     -0.829455
  H      -5.341257     -2.300169      0.774376
  H      -6.333851     -0.412125      2.074147
  H      -1.652479     -0.057189      0.513015
  H      -3.305314     -4.405640      3.493304
  H      -7.363723     -7.099570     13.724920
  H      -5.612384     -7.008368     13.490524
  H      -6.594480     -5.510280     13.450904
  H      -7.036954     -4.820478     11.446900
  H      -7.576732     -7.730371      9.208273
  H      -8.005927     -7.424949      6.761595
  H      -8.523820     -2.665825      5.341634
  H      -6.901440     -3.275812      5.058362
  H      -8.900117     -0.536900      4.274094
  H      -7.939872      1.557598      3.265671
  H      -4.967872     -1.478387      5.815231
  H      -6.992148     -3.470507      9.569979
  N      -5.501449      3.347057      2.182370
  H      -6.337181      3.457027      1.600812
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.180209105838
  N      -3.611215      4.078718      4.530480
  Mo     -4.483886      2.556053      3.341628
  N      -4.018765      1.045967      4.788838
  C      -2.816504      0.402532      5.275698
  C      -1.720569      1.435553      5.534882
  N      -1.501287      2.288067      4.380318
  C      -1.154632      3.670597      4.641099
  C      -2.349896      4.444975      5.166607
  C      -0.812501      1.732108      3.232844
  C      -1.457781      2.332927      1.978161
  N      -2.880804      2.076143      2.011274
  H      -2.154711      5.525808      5.048426
  H      -2.454003      4.265325      6.252839
  H      -0.816267      4.118123      3.698491
  H      -0.316827      3.777577      5.359642
  H      -1.011157      1.905631      1.067030
  H      -1.286131      3.416616      1.927008
  H      -0.952637      0.641493      3.219596
  H       0.278743      1.928983      3.250580
  H      -3.018667     -0.139404      6.216375
  H      -2.468744     -0.354245      4.546774
  H      -2.040449      2.077687      6.368265
  H      -0.796899      0.913327      5.859950
  C      -9.739419      0.377762      7.633717
  C      -8.742676      1.459595      7.995909
  O      -9.081210      2.642695      8.077415
  N      -7.464819      1.005253      8.222668
  C      -6.325141      1.751012      8.557679
  C      -5.087655      1.081075      8.576209
  C      -3.915321      1.769877      8.868153
  C      -3.972394      3.133066      9.138983
  F      -2.805225      3.793221      9.340494
  C      -5.183626      3.832449      9.128933
  C      -5.229589      5.324062      9.297409
  O      -4.592208      5.907235     10.155309
  C      -6.126785      6.101748      8.302203
  C      -6.064369      5.470715      6.939792
  C      -7.172020      4.792858      6.401079
  C      -6.980396      3.913593      5.342933
  N      -5.761993      3.714094      4.837511
  C      -4.713821      4.471942      5.229816
  C      -4.827821      5.379860      6.294947
  C      -6.359343      3.120248      8.849922
  C      -3.742559     -4.923644      7.700605
  C      -3.531415     -4.242951      6.368297
  O      -4.470145     -3.839134      5.677786
  N      -2.216712     -4.117407      5.983856
  C      -1.739584     -3.566446      4.773058
  C      -0.554813     -2.814706      4.795530
  C      -0.028739     -2.296743      3.615954
  C      -0.705351     -2.512450      2.421710
  F      -0.148476     -2.008543      1.288083
  C      -1.887766     -3.258987      2.357412
  C      -2.645667     -3.583602      1.097757
  O      -3.264645     -4.633010      1.018506
  C      -2.743820     -2.528116     -0.009166
  C      -3.413440     -1.308260      0.574002
  C      -4.759529     -1.404787      0.986737
  C      -5.318204     -0.359680      1.703953
  N      -4.608373      0.736055      1.992892
  C      -3.333772      0.889630      1.551219
  C      -2.700505     -0.141321      0.823945
  C      -2.387308     -3.791931      3.556792
  C      -6.611774     -6.597647     13.185359
  C      -6.806038     -6.855343     11.707098
  O      -6.721950     -7.979718     11.220329
  N      -7.080248     -5.724871     10.958656
  C      -7.293590     -5.632675      9.574610
  C      -7.576211     -6.752097      8.765249
  C      -7.796727     -6.578124      7.403301
  C      -7.737175     -5.309839      6.840210
  F      -7.983399     -5.210818      5.510098
  C      -7.442139     -4.171198      7.607742
  C      -7.274252     -2.782148      7.097534
  O      -7.008558     -1.877065      7.892494
  C      -7.458703     -2.500784      5.615729
  C      -6.995114     -1.147629      5.155435
  C      -7.861459     -0.285268      4.452665
  C      -7.353519      0.883738      3.893569
  N      -6.075553      1.217662      4.080583
  C      -5.220516      0.439897      4.812434
  C      -5.661689     -0.784568      5.338073
  C      -7.233770     -4.370295      8.984212
  H     -10.119170      0.574571      6.621450
  H      -9.323935     -0.636170      7.673250
  H     -10.592269      0.447808      8.321987
  H      -7.299610      0.006756      8.054599
  H      -5.051051      0.013631      8.350948
  H      -2.949413      1.263810      8.876505
  H      -5.759444      7.136874      8.309846
  H      -7.159318      6.107451      8.686535
  H      -8.148872      4.840116      6.879663
  H      -7.794568      3.294448      4.964817
  H      -3.962651      5.926334      6.666567
  H      -7.318517      3.628829      8.840465
  H      -2.812436     -5.126204      8.246376
  H      -4.404240     -4.303577      8.318678
  H      -4.263643     -5.876436      7.527430
  H      -1.511368     -4.387585      6.663589
  H      -0.040042     -2.638837      5.742090
  H       0.903612     -1.731873      3.610087
  H      -1.747082     -2.280787     -0.395092
  H      -3.347064     -2.970976     -0.811983
  H      -5.344096     -2.302906      0.790116
  H      -6.341132     -0.409559      2.078348
  H      -1.660958     -0.052543      0.514823
  H      -3.291854     -4.395362      3.513636
  H      -7.403898     -7.123422     13.736694
  H      -5.653551     -7.036033     13.493954
  H      -6.631957     -5.535530     13.461350
  H      -7.063966     -4.839812     11.457275
  H      -7.618642     -7.741972      9.211376
  H      -8.028017     -7.429103      6.762176
  H      -8.518470     -2.669490      5.364804
  H      -6.896403     -3.271421      5.067455
  H      -8.910210     -0.540443      4.305833
  H      -7.960691      1.549825      3.278500
  H      -4.963702     -1.468533      5.817974
  H      -7.001689     -3.487771      9.583891
  N      -5.516714      3.356274      2.177639
  H      -6.351230      3.470692      1.595124
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.180368937202
  N      -3.606196      4.076512      4.519997
  Mo     -4.483337      2.556399      3.328151
  N      -4.020056      1.044405      4.775362
  C      -2.818945      0.396114      5.258689
  C      -1.720795      1.425936      5.522057
  N      -1.498415      2.280837      4.369931
  C      -1.149757      3.662370      4.633390
  C      -2.344443      4.438663      5.158188
  C      -0.809853      1.726318      3.221750
  C      -1.454105      2.330620      1.967922
  N      -2.877595      2.075390      1.999022
  H      -2.146735      5.519260      5.042144
  H      -2.450210      4.257402      6.243955
  H      -0.809301      4.110724      3.691948
  H      -0.312745      3.767063      5.353251
  H      -1.007422      1.905003      1.055980
  H      -1.281234      3.414201      1.919238
  H      -0.951319      0.635945      3.206154
  H       0.281679      1.921602      3.240252
  H      -3.021755     -0.149944      6.196737
  H      -2.473279     -0.358369      4.525851
  H      -2.040235      2.066625      6.356734
  H      -0.798868      0.900580      5.847082
  C      -9.747737      0.356957      7.687151
  C      -8.750184      1.442368      8.036327
  O      -9.090417      2.625160      8.115222
  N      -7.469071      0.992209      8.252955
  C      -6.329087      1.742705      8.576459
  C      -5.089593      1.076291      8.592002
  C      -3.917485      1.769833      8.873456
  C      -3.976710      3.134322      9.136329
  F      -2.810345      3.798634      9.328330
  C      -5.189886      3.830259      9.129202
  C      -5.239213      5.321627      9.295698
  O      -4.586654      5.908867     10.139350
  C      -6.129373      6.097314      8.293139
  C      -6.062451      5.462113      6.932614
  C      -7.169716      4.787323      6.389425
  C      -6.976452      3.910165      5.329978
  N      -5.757475      3.712555      4.824963
  C      -4.708584      4.467598      5.221276
  C      -4.824036      5.369541      6.291801
  C      -6.365212      3.113455      8.860737
  C      -3.745880     -4.879848      7.736592
  C      -3.531982     -4.213290      6.397270
  O      -4.469350     -3.813593      5.702055
  N      -2.216800     -4.094890      6.012473
  C      -1.737713     -3.551338      4.798731
  C      -0.551966     -2.801127      4.816926
  C      -0.024906     -2.291394      3.634063
  C      -0.701978     -2.513286      2.441116
  F      -0.144368     -2.016760      1.304669
  C      -1.885951     -3.257963      2.381295
  C      -2.646467     -3.587216      1.124045
  O      -3.265721     -4.636793      1.049464
  C      -2.736157     -2.540895      0.007870
  C      -3.407508     -1.316097      0.577760
  C      -4.755794     -1.408771      0.984191
  C      -5.316461     -0.359836      1.693889
  N      -4.606083      0.736138      1.981353
  C      -3.329953      0.886511      1.543501
  C      -2.694756     -0.148581      0.823745
  C      -2.385683     -3.782974      3.583939
  C      -6.584262     -6.615575     13.153815
  C      -6.799592     -6.867878     11.677492
  O      -6.744415     -7.993396     11.189279
  N      -7.061808     -5.731904     10.933229
  C      -7.290005     -5.634191      9.552015
  C      -7.593131     -6.748552      8.743115
  C      -7.827190     -6.568771      7.384184
  C      -7.761579     -5.299613      6.823709
  F      -8.021570     -5.194862      5.496550
  C      -7.446888     -4.165936      7.590908
  C      -7.274379     -2.776352      7.083654
  O      -6.971101     -1.880072      7.875267
  C      -7.473372     -2.487490      5.605368
  C      -7.005248     -1.135705      5.146066
  C      -7.870008     -0.266639      4.449440
  C      -7.357306      0.899506      3.888486
  N      -6.076775      1.226194      4.071238
  C      -5.223962      0.443537      4.800558
  C      -5.669377     -0.780196      5.324310
  C      -7.223909     -4.371026      8.964080
  H     -10.135286      0.547825      6.676658
  H      -9.330140     -0.655900      7.728842
  H     -10.595642      0.429238      8.381264
  H      -7.302770     -0.006993      8.088532
  H      -5.051454      0.007778      8.373512
  H      -2.950291      1.266281      8.880280
  H      -5.759671      7.131650      8.298959
  H      -7.163553      6.107145      8.672787
  H      -8.148306      4.836879      6.864126
  H      -7.790552      3.293673      4.947557
  H      -3.959245      5.914021      6.667234
  H      -7.325950      3.618942      8.854983
  H      -2.816079     -5.087397      8.280996
  H      -4.398294     -4.246957      8.351581
  H      -4.278202     -5.828179      7.573735
  H      -1.512543     -4.362018      6.694539
  H      -0.036956     -2.620262      5.762407
  H       0.908380     -1.728113      3.624619
  H      -1.736739     -2.298214     -0.374112
  H      -3.335365     -2.988987     -0.795097
  H      -5.340355     -2.307309      0.789475
  H      -6.340974     -0.406841      2.064088
  H      -1.653396     -0.063028      0.519932
  H      -3.291238     -4.384464      3.544291
  H      -7.378220     -7.129618     13.713507
  H      -5.629671     -7.069699     13.450735
  H      -6.584147     -5.553748     13.431691
  H      -7.025748     -4.847948     11.432781
  H      -7.640499     -7.739072      9.187297
  H      -8.073588     -7.416093      6.743808
  H      -8.536982     -2.647779      5.365424
  H      -6.922598     -3.259631      5.047692
  H      -8.920941     -0.515239      4.306969
  H      -7.962690      1.569281      3.275745
  H      -4.973431     -1.469306      5.800227
  H      -6.976420     -3.492439      9.563370
  N      -5.512784      3.360018      2.163991
  H      -6.344588      3.479648      1.578640
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.180436718941
  N      -3.615407      4.091698      4.505119
  Mo     -4.500185      2.565434      3.322518
  N      -4.009558      1.057987      4.766077
  C      -2.799902      0.416353      5.236040
  C      -1.705180      1.451720      5.489979
  N      -1.497468      2.307981      4.335910
  C      -1.154983      3.691511      4.595953
  C      -2.349544      4.460475      5.131366
  C      -0.818507      1.757209      3.180211
  C      -1.481439      2.356045      1.933708
  N      -2.902518      2.091217      1.979603
  H      -2.159440      5.542259      5.014018
  H      -2.443589      4.277992      6.217993
  H      -0.825052      4.141950      3.651794
  H      -0.312576      3.801677      5.308660
  H      -1.041821      1.934063      1.016496
  H      -1.317440      3.440866      1.883185
  H      -0.952894      0.665860      3.167045
  H       0.271896      1.959413      3.185754
  H      -2.989377     -0.133761      6.174386
  H      -2.457272     -0.334023      4.497786
  H      -2.020668      2.090629      6.327533
  H      -0.777847      0.930864      5.806865
  C      -9.701356      0.313206      7.682023
  C      -8.713661      1.404927      8.039524
  O      -9.063416      2.584642      8.123359
  N      -7.427606      0.964651      8.247154
  C      -6.292153      1.721024      8.572739
  C      -5.049185      1.060940      8.585425
  C      -3.880646      1.759915      8.869143
  C      -3.946836      3.123547      9.135560
  F      -2.783894      3.793020      9.330198
  C      -5.163850      3.813079      9.132483
  C      -5.221651      5.303128      9.308482
  O      -4.555846      5.890461     10.141821
  C      -6.117710      6.079904      8.312349
  C      -6.057249      5.448585      6.949643
  C      -7.165476      4.770453      6.412822
  C      -6.975444      3.898489      5.348919
  N      -5.759934      3.711865      4.831814
  C      -4.711021      4.471739      5.220568
  C      -4.823534      5.365097      6.298844
  C      -6.335477      3.090721      8.862156
  C      -3.743248     -4.873438      7.762341
  C      -3.536031     -4.215621      6.418362
  O      -4.477979     -3.829339      5.722281
  N      -2.222587     -4.086863      6.032216
  C      -1.750069     -3.539052      4.818083
  C      -0.571626     -2.777725      4.835824
  C      -0.050957     -2.261540      3.653091
  C      -0.726194     -2.490239      2.460529
  F      -0.175967     -1.984676      1.324387
  C      -1.902516     -3.247243      2.400908
  C      -2.661397     -3.581031      1.143884
  O      -3.270410     -4.636355      1.067113
  C      -2.747754     -2.539126      0.023582
  C      -3.421401     -1.312263      0.585223
  C      -4.768545     -1.406968      0.995134
  C      -5.330747     -0.357645      1.702568
  N      -4.623202      0.742665      1.981771
  C      -3.350039      0.896028      1.537021
  C      -2.711438     -0.140973      0.822792
  C      -2.396848     -3.776980      3.603937
  C      -6.708766     -6.608193     13.177970
  C      -6.885169     -6.870643     11.698258
  O      -6.850531     -8.003258     11.224797
  N      -7.108387     -5.736673     10.937698
  C      -7.306738     -5.643444      9.551396
  C      -7.596783     -6.758535      8.738316
  C      -7.801193     -6.580692      7.374017
  C      -7.719288     -5.313192      6.812324
  F      -7.948236     -5.210087      5.479241
  C      -7.417923     -4.179171      7.583633
  C      -7.236759     -2.790672      7.076535
  O      -6.928524     -1.896231      7.868507
  C      -7.432816     -2.501182      5.597962
  C      -6.974280     -1.145641      5.140291
  C      -7.846289     -0.283274      4.443937
  C      -7.344899      0.890103      3.887945
  N      -6.067122      1.227753      4.070487
  C      -5.207897      0.449691      4.796990
  C      -5.642195     -0.778188      5.319437
  C      -7.223585     -4.381887      8.961503
  H     -10.088884      0.506873      6.671894
  H      -9.275043     -0.696238      7.718387
  H     -10.550987      0.374294      8.374998
  H      -7.254080     -0.032111      8.076423
  H      -5.005937     -0.007353      8.364274
  H      -2.910982      1.261230      8.875065
  H      -5.750806      7.115289      8.318857
  H      -7.149672      6.086033      8.697727
  H      -8.140470      4.813627      6.895411
  H      -7.788299      3.278501      4.969848
  H      -3.958837      5.912878      6.669973
  H      -7.299089      3.590620      8.858905
  H      -2.810867     -5.082392      8.301794
  H      -4.387758     -4.232440      8.377643
  H      -4.282254     -5.819222      7.607381
  H      -1.515317     -4.343091      6.715327
  H      -0.058124     -2.591450      5.781090
  H       0.875579     -1.687407      3.643677
  H      -1.746803     -2.297780     -0.355544
  H      -3.343600     -2.990631     -0.780026
  H      -5.350290     -2.308548      0.806064
  H      -6.353601     -0.406610      2.076928
  H      -1.670571     -0.054071      0.517621
  H      -3.297655     -4.386055      3.564697
  H      -7.527245     -7.103375     13.719110
  H      -5.771118     -7.075537     13.506504
  H      -6.698314     -5.543976     13.446289
  H      -7.070326     -4.849922     11.432053
  H      -7.657873     -7.747834      9.183555
  H      -8.036583     -7.429013      6.730955
  H      -8.495324     -2.667164      5.357024
  H      -6.876723     -3.269302      5.039140
  H      -8.895130     -0.540386      4.300940
  H      -7.957003      1.556572      3.278274
  H      -4.939564     -1.461211      5.793686
  H      -6.987652     -3.502250      9.563882
  N      -5.543313      3.364114      2.167765
  H      -6.379320      3.481499      1.588065
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.180558565638
  N      -3.615922      4.098240      4.494523
  Mo     -4.506789      2.571424      3.312352
  N      -4.012693      1.062642      4.756157
  C      -2.802101      0.420066      5.222645
  C      -1.706346      1.454092      5.478576
  N      -1.497348      2.311514      4.325906
  C      -1.154684      3.694734      4.586408
  C      -2.349219      4.464537      5.121383
  C      -0.820636      1.762098      3.168503
  C      -1.486530      2.362581      1.924024
  N      -2.907382      2.096373      1.970456
  H      -2.157904      5.546229      5.005339
  H      -2.443689      4.280942      6.207755
  H      -0.824139      4.145262      3.642478
  H      -0.312593      3.805039      5.299539
  H      -1.047836      1.943614      1.004894
  H      -1.323916      3.447709      1.875923
  H      -0.954622      0.670761      3.154448
  H       0.269748      1.964410      3.171885
  H      -2.990119     -0.133818      6.159097
  H      -2.460591     -0.327697      4.481115
  H      -2.021561      2.092208      6.316867
  H      -0.779909      0.931556      5.795562
  C      -9.708032      0.300010      7.733025
  C      -8.715471      1.391568      8.077401
  O      -9.065243      2.570450      8.171990
  N      -7.425809      0.952073      8.263440
  C      -6.287179      1.708388      8.577531
  C      -5.043590      1.048994      8.576769
  C      -3.872675      1.748640      8.848943
  C      -3.937028      3.111934      9.117433
  F      -2.772518      3.781919      9.299933
  C      -5.154523      3.800756      9.126698
  C      -5.211811      5.290432      9.303399
  O      -4.543493      5.877567     10.135004
  C      -6.116383      6.066743      8.314755
  C      -6.057815      5.440981      6.949337
  C      -7.165891      4.764281      6.410431
  C      -6.974980      3.897595      5.342590
  N      -5.759375      3.715386      4.823926
  C      -4.710185      4.474485      5.213950
  C      -4.824775      5.361336      6.297696
  C      -6.328201      3.077815      8.867746
  C      -3.724657     -4.825563      7.786378
  C      -3.517340     -4.190962      6.430855
  O      -4.459488     -3.814060      5.729775
  N      -2.203982     -4.067909      6.042523
  C      -1.731018     -3.530721      4.823766
  C      -0.546869     -2.778132      4.834226
  C      -0.026425     -2.270894      3.647484
  C      -0.707579     -2.499500      2.458252
  F      -0.156321     -2.004010      1.318158
  C      -1.889701     -3.248161      2.405856
  C      -2.656001     -3.581979      1.153121
  O      -3.271856     -4.633674      1.082763
  C      -2.744479     -2.541600      0.031697
  C      -3.418702     -1.313662      0.590736
  C      -4.767622     -1.407134      0.996380
  C      -5.333204     -0.356208      1.698826
  N      -4.627212      0.746011      1.975823
  C      -3.353260      0.897870      1.533798
  C      -2.709750     -0.141818      0.827639
  C      -2.383350     -3.769428      3.612736
  C      -6.747977     -6.615169     13.174783
  C      -6.927759     -6.878172     11.695498
  O      -6.901709     -8.011534     11.223399
  N      -7.131054     -5.742691     10.931884
  C      -7.322362     -5.648645      9.544882
  C      -7.608537     -6.762822      8.729276
  C      -7.804338     -6.583971      7.363828
  C      -7.716885     -5.316319      6.803323
  F      -7.935521     -5.212278      5.468512
  C      -7.418399     -4.183229      7.577402
  C      -7.230633     -2.794707      7.072936
  O      -6.914755     -1.904319      7.866352
  C      -7.432130     -2.499506      5.596225
  C      -6.976303     -1.142318      5.139903
  C      -7.851332     -0.280577      4.446393
  C      -7.352982      0.893430      3.889245
  N      -6.074682      1.232301      4.067163
  C      -5.211699      0.455152      4.790930
  C      -5.644174     -0.772989      5.315100
  C      -7.233765     -4.386890      8.956246
  H     -10.110948      0.495541      6.729295
  H      -9.280693     -0.709177      7.760962
  H     -10.547066      0.359350      8.438952
  H      -7.253664     -0.044226      8.088359
  H      -5.002069     -0.019147      8.354777
  H      -2.902680      1.250589      8.843906
  H      -5.754101      7.103700      8.323834
  H      -7.146861      6.066899      8.704201
  H      -8.140781      4.805125      6.893339
  H      -7.786810      3.278158      4.960590
  H      -3.960810      5.908666      6.671333
  H      -7.292216      3.576853      8.874393
  H      -2.791687     -5.039086      8.322982
  H      -4.354947     -4.164794      8.395829
  H      -4.278849     -5.765298      7.650153
  H      -1.496796     -4.315601      6.728855
  H      -0.028688     -2.591298      5.776842
  H       0.904394     -1.703771      3.632451
  H      -1.743773     -2.301229     -0.348678
  H      -3.340647     -2.994424     -0.770959
  H      -5.348539     -2.309102      0.806543
  H      -6.357247     -0.404414      2.069952
  H      -1.667169     -0.055932      0.528368
  H      -3.288775     -4.371427      3.578835
  H      -7.571839     -7.100428     13.716680
  H      -5.815528     -7.092310     13.504167
  H      -6.725579     -5.550747     13.441589
  H      -7.086097     -4.855810     11.425508
  H      -7.673625     -7.752218      9.173797
  H      -8.036035     -7.432416      6.719541
  H      -8.495610     -2.665014      5.359114
  H      -6.878509     -3.265725      5.032680
  H      -8.900381     -0.538416      4.306376
  H      -7.967635      1.558901      3.281116
  H      -4.939338     -1.454845      5.787575
  H      -7.000342     -3.507907      9.560581
  N      -5.549382      3.371375      2.158435
  H      -6.383992      3.489697      1.576789
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.180650569440
  N      -3.613049      4.097656      4.483736
  Mo     -4.515764      2.572778      3.301611
  N      -4.020561      1.060193      4.743993
  C      -2.810720      0.412724      5.206134
  C      -1.710520      1.441512      5.465935
  N      -1.496000      2.302065      4.317086
  C      -1.151481      3.683956      4.580316
  C      -2.345130      4.457151      5.113231
  C      -0.824647      1.754981      3.155948
  C      -1.493560      2.361402      1.915689
  N      -2.914404      2.095615      1.962502
  H      -2.149652      5.538330      4.999667
  H      -2.442097      4.271592      6.199001
  H      -0.816716      4.134744      3.637950
  H      -0.311264      3.792054      5.296108
  H      -1.057134      1.947609      0.993005
  H      -1.331240      3.446790      1.873313
  H      -0.960808      0.663910      3.138827
  H       0.266222      1.954723      3.155721
  H      -2.998680     -0.145510      6.140174
  H      -2.472616     -0.332679      4.460436
  H      -2.023528      2.078109      6.306173
  H      -0.787070      0.913244      5.782527
  C      -9.691228      0.295625      7.732209
  C      -8.696540      1.386145      8.073695
  O      -9.044957      2.565432      8.168515
  N      -7.407467      0.945474      8.261100
  C      -6.269355      1.701744      8.577303
  C      -5.026057      1.042064      8.581642
  C      -3.855309      1.742176      8.852685
  C      -3.919676      3.105952      9.117879
  F      -2.755198      3.776136      9.299720
  C      -5.137113      3.794895      9.123309
  C      -5.194509      5.284631      9.295409
  O      -4.532470      5.873829     10.130679
  C      -6.110180      6.055841      8.313295
  C      -6.053435      5.431293      6.947107
  C      -7.162079      4.755804      6.407213
  C      -6.971380      3.894916      5.334696
  N      -5.755929      3.715829      4.814509
  C      -4.705196      4.472572      5.206185
  C      -4.821149      5.353739      6.294677
  C      -6.310344      3.072093      8.862526
  C      -3.718163     -4.781824      7.820546
  C      -3.515959     -4.166493      6.454617
  O      -4.462015     -3.825812      5.740187
  N      -2.202909     -4.021008      6.072092
  C      -1.731505     -3.493108      4.848797
  C      -0.551515     -2.733658      4.854779
  C      -0.032115     -2.233194      3.664711
  C      -0.709905     -2.475590      2.476140
  F      -0.159571     -1.985117      1.333248
  C      -1.886950     -3.232414      2.427877
  C      -2.649798     -3.581506      1.177086
  O      -3.267406     -4.632900      1.118951
  C      -2.744238     -2.550449      0.048014
  C      -3.420466     -1.320017      0.598390
  C      -4.772077     -1.410450      0.996688
  C      -5.341291     -0.356643      1.691694
  N      -4.636352      0.747012      1.967330
  C      -3.360308      0.895578      1.530200
  C      -2.711695     -0.148558      0.835509
  C      -2.379898     -3.746127      3.638416
  C      -6.746576     -6.642928     13.157625
  C      -6.950409     -6.900475     11.680357
  O      -6.953773     -8.033481     11.206810
  N      -7.128979     -5.759890     10.918478
  C      -7.329296     -5.660023      9.533662
  C      -7.624552     -6.769982      8.715635
  C      -7.825758     -6.585685      7.351728
  C      -7.733750     -5.316954      6.794852
  F      -7.956092     -5.208080      5.461077
  C      -7.424904     -4.187983      7.571389
  C      -7.226319     -2.799929      7.069995
  O      -6.887776     -1.916385      7.862063
  C      -7.443540     -2.496939      5.597692
  C      -6.987465     -1.140006      5.141667
  C      -7.865361     -0.276372      4.453945
  C      -7.367767      0.895122      3.891657
  N      -6.087695      1.232285      4.062018
  C      -5.221337      0.455043      4.782326
  C      -5.653795     -0.772840      5.308854
  C      -7.236828     -4.396688      8.948832
  H     -10.091096      0.487300      6.726504
  H      -9.267004     -0.714592      7.766536
  H     -10.531872      0.360804      8.435716
  H      -7.235119     -0.051859      8.088826
  H      -4.984942     -0.026078      8.362921
  H      -2.885375      1.243900      8.848554
  H      -5.754194      7.094935      8.321685
  H      -7.138894      6.049349      8.707347
  H      -8.136937      4.795754      6.890355
  H      -7.782892      3.277434      4.949117
  H      -3.957703      5.901063      6.669766
  H      -7.274196      3.571731      8.863609
  H      -2.783667     -4.980281      8.360208
  H      -4.351664     -4.114776      8.419583
  H      -4.267257     -5.726474      7.700042
  H      -1.495626     -4.240751      6.767752
  H      -0.035755     -2.536046      5.796550
  H       0.895539     -1.660971      3.646710
  H      -1.744543     -2.311015     -0.335463
  H      -3.340196     -3.010647     -0.750629
  H      -5.352447     -2.312613      0.806031
  H      -6.366811     -0.403362      2.058883
  H      -1.665996     -0.065978      0.546508
  H      -3.281733     -4.353183      3.608153
  H      -7.575412     -7.108611     13.708968
  H      -5.822016     -7.142606     13.475739
  H      -6.695152     -5.579602     13.424829
  H      -7.061969     -4.874766     11.412854
  H      -7.692376     -7.760443      9.157541
  H      -8.063608     -7.431490      6.706203
  H      -8.510400     -2.657180      5.372008
  H      -6.899666     -3.262819      5.025009
  H      -8.915823     -0.531928      4.320544
  H      -7.984806      1.561008      3.286447
  H      -4.947235     -1.454800      5.779196
  H      -6.995115     -3.521065      9.554803
  N      -5.555216      3.377168      2.148318
  H      -6.387615      3.497991      1.563882
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.180741738847
  N      -3.618518      4.103708      4.478501
  Mo     -4.527949      2.576310      3.299116
  N      -4.018568      1.063119      4.737411
  C      -2.805037      0.417273      5.192469
  C      -1.705356      1.446639      5.452887
  N      -1.493561      2.311505      4.307441
  C      -1.154266      3.693815      4.572894
  C      -2.349834      4.463351      5.107252
  C      -0.828372      1.770812      3.140251
  C      -1.507483      2.379345      1.906381
  N      -2.926715      2.106400      1.958233
  H      -2.156427      5.545086      4.995695
  H      -2.445555      4.275220      6.192690
  H      -0.820394      4.147049      3.631367
  H      -0.314595      3.804182      5.289088
  H      -1.074032      1.972911      0.978938
  H      -1.351404      3.465788      1.869081
  H      -0.960360      0.679286      3.120416
  H       0.261806      1.974367      3.132832
  H      -2.987770     -0.145802      6.124697
  H      -2.468190     -0.323965      4.442401
  H      -2.017115      2.079926      6.296111
  H      -0.781036      0.917658      5.766221
  C      -9.680948      0.279079      7.748258
  C      -8.687180      1.370715      8.088490
  O      -9.038430      2.548584      8.190310
  N      -7.395848      0.932851      8.266649
  C      -6.257935      1.690968      8.579343
  C      -5.013173      1.034133      8.576599
  C      -3.842750      1.736333      8.843770
  C      -3.908869      3.099411      9.112361
  F      -2.745153      3.771824      9.290662
  C      -5.127804      3.785538      9.124378
  C      -5.189308      5.274850      9.298407
  O      -4.523496      5.865920     10.129353
  C      -6.112711      6.042711      8.320987
  C      -6.057760      5.419944      6.953790
  C      -7.165125      4.740531      6.415732
  C      -6.972961      3.883826      5.340198
  N      -5.758005      3.712477      4.816212
  C      -4.708727      4.472423      5.206246
  C      -4.827212      5.349516      6.297704
  C      -6.300489      3.060728      8.867009
  C      -3.711076     -4.746483      7.822186
  C      -3.507264     -4.149121      6.448374
  O      -4.452789     -3.821913      5.727232
  N      -2.193354     -4.001767      6.068598
  C      -1.717515     -3.488209      4.841607
  C      -0.525940     -2.746635      4.842540
  C      -0.002025     -2.257098      3.650123
  C      -0.686053     -2.492439      2.463686
  F      -0.130259     -2.014024      1.318114
  C      -1.873594     -3.232635      2.420119
  C      -2.644417     -3.574235      1.172419
  O      -3.264854     -4.623927      1.113028
  C      -2.738562     -2.540359      0.045922
  C      -3.417644     -1.312104      0.598032
  C      -4.770485     -1.405929      0.992298
  C      -5.344667     -0.354956      1.687450
  N      -4.644764      0.752004      1.963377
  C      -3.368402      0.903979      1.528269
  C      -2.712295     -0.139424      0.839440
  C      -2.371464     -3.736280      3.632951
  C      -6.807403     -6.636641     13.175453
  C      -7.006190     -6.899392     11.698357
  O      -7.032533     -8.035316     11.232490
  N      -7.154028     -5.760083     10.927965
  C      -7.345389     -5.663055      9.541794
  C      -7.638589     -6.773447      8.723596
  C      -7.829291     -6.590951      7.357886
  C      -7.728216     -5.323917      6.799034
  F      -7.940671     -5.216972      5.463565
  C      -7.419203     -4.194772      7.575510
  C      -7.206766     -2.809375      7.072429
  O      -6.866437     -1.926655      7.864773
  C      -7.430778     -2.503954      5.601645
  C      -6.977760     -1.146234      5.144831
  C      -7.859938     -0.285241      4.458952
  C      -7.368020      0.888339      3.896522
  N      -6.088669      1.230175      4.063682
  C      -5.217484      0.454693      4.780033
  C      -5.644870     -0.774732      5.308173
  C      -7.243474     -4.401198      8.954909
  H     -10.083625      0.471312      6.743759
  H      -9.255187     -0.730600      7.780494
  H     -10.519802      0.342088      8.454069
  H      -7.221413     -0.063289      8.090475
  H      -4.971021     -0.033421      8.355243
  H      -2.871728      1.240256      8.833360
  H      -5.762053      7.083637      8.328737
  H      -7.139806      6.030624      8.718963
  H      -8.138757      4.774886      6.901768
  H      -7.782322      3.264046      4.953967
  H      -3.965901      5.901468      6.671182
  H      -7.265419      3.558317      8.872443
  H      -2.777031     -4.947092      8.361843
  H      -4.335806     -4.065071      8.414417
  H      -4.270268     -5.686547      7.715060
  H      -1.488211     -4.208899      6.770275
  H      -0.004990     -2.553990      5.782519
  H       0.933887     -1.698626      3.628791
  H      -1.738731     -2.299368     -0.336335
  H      -3.333460     -2.999194     -0.754219
  H      -5.347794     -2.309335      0.798236
  H      -6.370514     -0.405580      2.053221
  H      -1.665296     -0.053923      0.556478
  H      -3.282279     -4.329932      3.606523
  H      -7.651021     -7.078908     13.723671
  H      -5.897186     -7.155656     13.503765
  H      -6.732801     -5.573033     13.435974
  H      -7.075107     -4.873692     11.418333
  H      -7.713648     -7.762600      9.167233
  H      -8.065439     -7.437365      6.712562
  H      -8.498554     -2.664420      5.380442
  H      -6.889343     -3.268967      5.025634
  H      -8.909899     -0.544109      4.328074
  H      -7.989347      1.552626      3.293950
  H      -4.934237     -1.453066      5.777476
  H      -7.002390     -3.525349      9.560829
  N      -5.572731      3.379328      2.149850
  H      -6.405911      3.496555      1.565722
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.180839596407
  N      -3.618656      4.106759      4.470209
  Mo     -4.539566      2.578847      3.294382
  N      -4.016701      1.065217      4.727537
  C      -2.799619      0.418711      5.172747
  C      -1.698153      1.446277      5.432816
  N      -1.488370      2.315679      4.291196
  C      -1.152250      3.697679      4.559585
  C      -2.348171      4.464858      5.096620
  C      -0.832555      1.781203      3.116363
  C      -1.522606      2.393413      1.890177
  N      -2.940512      2.115628      1.949397
  H      -2.155476      5.546881      4.986739
  H      -2.441780      4.274319      6.181866
  H      -0.818728      4.153563      3.619241
  H      -0.312762      3.808458      5.276053
  H      -1.094350      1.993352      0.957466
  H      -1.371012      3.480557      1.857686
  H      -0.962037      0.689364      3.093402
  H       0.257191      1.986979      3.099702
  H      -2.976565     -0.149529      6.102920
  H      -2.466567     -0.318235      4.417263
  H      -2.006260      2.076304      6.279914
  H      -0.773719      0.914355      5.741367
  C      -9.662737      0.248579      7.772922
  C      -8.670981      1.342168      8.112288
  O      -9.026876      2.517571      8.225798
  N      -7.375869      0.909057      8.273243
  C      -6.236881      1.669636      8.576714
  C      -4.990388      1.016497      8.556996
  C      -3.819355      1.719959      8.818252
  C      -3.886291      3.081401      9.095132
  F      -2.722778      3.755535      9.267323
  C      -5.106630      3.764609      9.121087
  C      -5.171200      5.253369      9.301383
  O      -4.497436      5.843861     10.126240
  C      -6.102371      6.022123      8.331763
  C      -6.051716      5.406358      6.961181
  C      -7.159399      4.726099      6.424850
  C      -6.968668      3.874092      5.345702
  N      -5.755090      3.708751      4.816373
  C      -4.705276      4.469735      5.205059
  C      -4.823874      5.343053      6.299442
  C      -6.280111      3.037750      8.872518
  C      -3.709623     -4.705142      7.842607
  C      -3.510716     -4.126849      6.460168
  O      -4.459051     -3.824634      5.732132
  N      -2.197790     -3.957584      6.085449
  C      -1.722450     -3.453465      4.855103
  C      -0.531672     -2.710003      4.852671
  C      -0.007467     -2.226181      3.658311
  C      -0.689338     -2.469939      2.472362
  F      -0.134919     -1.994658      1.324641
  C      -1.874286     -3.213767      2.431717
  C      -2.642119     -3.564262      1.185226
  O      -3.259316     -4.616215      1.130363
  C      -2.737323     -2.536512      0.053201
  C      -3.420977     -1.307995      0.599311
  C      -4.774460     -1.403667      0.990992
  C      -5.351776     -0.352913      1.683756
  N      -4.656133      0.757580      1.956528
  C      -3.379541      0.911464      1.522419
  C      -2.718694     -0.133299      0.840144
  C      -2.373761     -3.710958      3.646718
  C      -6.882055     -6.625771     13.188348
  C      -7.068574     -6.897194     11.711238
  O      -7.114433     -8.036569     11.255281
  N      -7.182825     -5.761366     10.929788
  C      -7.358268     -5.669115      9.541065
  C      -7.645347     -6.780743      8.722167
  C      -7.821058     -6.600663      7.354046
  C      -7.711648     -5.335236      6.793219
  F      -7.910708     -5.230739      5.455525
  C      -7.407212     -4.205219      7.570129
  C      -7.186654     -2.821429      7.066179
  O      -6.836344     -1.941351      7.857168
  C      -7.416130     -2.514440      5.596347
  C      -6.966462     -1.155937      5.138584
  C      -7.852579     -0.298516      4.452952
  C      -7.367105      0.879170      3.894051
  N      -6.089191      1.226714      4.060954
  C      -5.213432      0.452557      4.772918
  C      -5.635068     -0.779105      5.300852
  C      -7.245914     -4.409076      8.951732
  H     -10.070164      0.442375      6.770660
  H      -9.233782     -0.760014      7.800192
  H     -10.498604      0.306762      8.482605
  H      -7.198816     -0.084257      8.087346
  H      -4.947669     -0.049962      8.328688
  H      -2.847279      1.226379      8.796601
  H      -5.756006      7.064484      8.341862
  H      -7.127485      6.004258      8.734459
  H      -8.130852      4.754789      6.915393
  H      -7.777699      3.253854      4.959806
  H      -3.963387      5.897536      6.671210
  H      -7.246202      3.532522      8.891176
  H      -2.773876     -4.895299      8.383108
  H      -4.334840     -4.016553      8.426365
  H      -4.266909     -5.647732      7.750220
  H      -1.493364     -4.140933      6.794465
  H      -0.012233     -2.510684      5.792127
  H       0.926786     -1.665017      3.635199
  H      -1.737871     -2.293779     -0.329037
  H      -3.330052     -3.001076     -0.745150
  H      -5.349353     -2.308815      0.797933
  H      -6.377469     -0.406099      2.049775
  H      -1.670691     -0.046201      0.561311
  H      -3.283279     -4.306951      3.622911
  H      -7.740475     -7.046549     13.730425
  H      -5.986023     -7.159705     13.531463
  H      -6.789123     -5.561627     13.440588
  H      -7.094876     -4.873108     11.415189
  H      -7.728357     -7.768405      9.167574
  H      -8.052543     -7.447684      6.707835
  H      -8.484134     -2.676400      5.378018
  H      -6.875654     -3.278840      5.018134
  H      -8.901150     -0.562679      4.321604
  H      -7.992167      1.541987      3.293696
  H      -4.920763     -1.454513      5.768279
  H      -7.009438     -3.532284      9.558112
  N      -5.589059      3.382141      2.149666
  H      -6.422459      3.499437      1.565889
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.180929660411
  N      -3.619478      4.106555      4.463481
  Mo     -4.553552      2.580071      3.290566
  N      -4.020716      1.065437      4.718057
  C      -2.801218      0.415968      5.153450
  C      -1.695966      1.439388      5.415305
  N      -1.484351      2.314382      4.279281
  C      -1.150906      3.695456      4.552511
  C      -2.347711      4.461534      5.089652
  C      -0.838795      1.787164      3.096304
  C      -1.538420      2.405562      1.878297
  N      -2.955319      2.124212      1.943869
  H      -2.154048      5.543588      4.981652
  H      -2.441624      4.268957      6.174529
  H      -0.814284      4.154318      3.614740
  H      -0.313576      3.805349      5.271806
  H      -1.115311      2.012496      0.940198
  H      -1.390006      3.493238      1.852195
  H      -0.967063      0.695312      3.068861
  H       0.250762      1.993832      3.070538
  H      -2.974129     -0.157710      6.081053
  H      -2.472906     -0.316843      4.391975
  H      -1.999893      2.065786      6.266651
  H      -0.773200      0.901867      5.719877
  C      -9.630057      0.222870      7.769710
  C      -8.643618      1.320201      8.112558
  O      -9.003880      2.494622      8.222208
  N      -7.347267      0.892294      8.276621
  C      -6.211078      1.658354      8.577274
  C      -4.962143      1.010138      8.557003
  C      -3.793728      1.717686      8.818239
  C      -3.865693      3.078772      9.095348
  F      -2.704890      3.756938      9.269407
  C      -5.088357      3.757613      9.120910
  C      -5.157897      5.246298      9.302031
  O      -4.482928      5.839233     10.123963
  C      -6.095229      6.011844      8.335893
  C      -6.046967      5.397476      6.964673
  C      -7.154777      4.714796      6.431433
  C      -6.966255      3.866008      5.349634
  N      -5.753982      3.704664      4.815861
  C      -4.703484      4.466014      5.203516
  C      -4.821361      5.339112      6.298095
  C      -6.259457      3.026590      8.872328
  C      -3.717234     -4.655433      7.870950
  C      -3.520298     -4.099548      6.479212
  O      -4.469211     -3.832277      5.738457
  N      -2.208133     -3.911054      6.110224
  C      -1.729998     -3.422684      4.875393
  C      -0.534333     -2.686379      4.867208
  C      -0.007413     -2.213843      3.669782
  C      -0.690988     -2.461199      2.485524
  F      -0.136383     -1.994184      1.334398
  C      -1.879195     -3.199403      2.450247
  C      -2.647670     -3.554916      1.205835
  O      -3.264070     -4.607613      1.155032
  C      -2.738633     -2.534528      0.066426
  C      -3.427285     -1.304488      0.602925
  C      -4.782064     -1.400570      0.989595
  C      -5.362325     -0.348809      1.678086
  N      -4.670344      0.764468      1.948302
  C      -3.392295      0.919278      1.517480
  C      -2.727842     -0.127863      0.842235
  C      -2.382022     -3.685740      3.668336
  C      -6.925114     -6.631048     13.188005
  C      -7.108642     -6.905509     11.711069
  O      -7.184323     -8.045733     11.261288
  N      -7.190714     -5.771108     10.923493
  C      -7.360597     -5.679799      9.534018
  C      -7.651066     -6.790264      8.714625
  C      -7.821919     -6.609421      7.346028
  C      -7.705159     -5.344658      6.784983
  F      -7.900954     -5.239431      5.446884
  C      -7.396157     -4.216154      7.562182
  C      -7.170347     -2.832965      7.058891
  O      -6.799264     -1.958473      7.846638
  C      -7.412077     -2.522027      5.591708
  C      -6.964614     -1.163303      5.133074
  C      -7.854669     -0.306782      4.451196
  C      -7.373771      0.873236      3.893833
  N      -6.096341      1.223746      4.058965
  C      -5.216321      0.449455      4.765438
  C      -5.633499     -0.784288      5.291982
  C      -7.238347     -4.420887      8.944088
  H     -10.025568      0.408167      6.761056
  H      -9.200492     -0.785120      7.809546
  H     -10.474219      0.285378      8.468994
  H      -7.165380     -0.100135      8.090625
  H      -4.915352     -0.056130      8.328309
  H      -2.819881      1.227675      8.797024
  H      -5.753210      7.055686      8.345090
  H      -7.119098      5.989603      8.741481
  H      -8.124484      4.739657      6.925674
  H      -7.775798      3.246185      4.964396
  H      -3.961305      5.895959      6.667300
  H      -7.227301      3.517958      8.891609
  H      -2.780930     -4.831879      8.415085
  H      -4.346341     -3.960340      8.443136
  H      -4.270243     -5.601969      7.794366
  H      -1.506174     -4.070031      6.827582
  H      -0.013603     -2.483628      5.805253
  H       0.929793     -1.657818      3.643005
  H      -1.738412     -2.291449     -0.313426
  H      -3.327678     -3.005239     -0.730996
  H      -5.355182     -2.307119      0.797953
  H      -6.388439     -0.403445      2.042968
  H      -1.678550     -0.040238      0.568153
  H      -3.294563     -4.276959      3.649078
  H      -7.796965     -7.027521     13.726924
  H      -6.044635     -7.185159     13.539270
  H      -6.807041     -5.568196     13.435063
  H      -7.086733     -4.882923     11.405818
  H      -7.741187     -7.777114      9.160541
  H      -8.055928     -7.454846      6.698573
  H      -8.481470     -2.683287      5.380554
  H      -6.876527     -3.286336      5.008337
  H      -8.902653     -0.574217      4.321711
  H      -8.001857      1.535943      3.296497
  H      -4.916409     -1.459282      5.755417
  H      -6.999046     -3.545179      9.550913
  N      -5.605584      3.384489      2.148687
  H      -6.438054      3.502789      1.563822
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.181005550765
  N      -3.617873      4.100342      4.455901
  Mo     -4.563733      2.575871      3.285876
  N      -4.020652      1.060030      4.706894
  C      -2.798458      0.408135      5.132037
  C      -1.689977      1.428044      5.395534
  N      -1.477338      2.308842      4.265025
  C      -1.146846      3.689087      4.543134
  C      -2.344805      4.453353      5.081062
  C      -0.841669      1.789197      3.074299
  C      -1.550916      2.413773      1.864837
  N      -2.966722      2.128676      1.937071
  H      -2.150884      5.535575      4.974791
  H      -2.438258      4.258970      6.165631
  H      -0.807853      4.151263      3.607810
  H      -0.311367      3.798340      5.264826
  H      -1.132907      2.027755      0.921478
  H      -1.405482      3.501962      1.845202
  H      -0.968590      0.697404      3.042293
  H       0.247538      1.997084      3.039730
  H      -2.967151     -0.170726      6.057215
  H      -2.474680     -0.320506      4.364369
  H      -1.989832      2.050622      6.251122
  H      -0.768686      0.885345      5.696030
  C      -9.615711      0.202181      7.800192
  C      -8.627847      1.301741      8.132083
  O      -8.988391      2.476050      8.241627
  N      -7.330169      0.875689      8.290172
  C      -6.193436      1.644966      8.580392
  C      -4.943282      0.999648      8.551530
  C      -3.774636      1.709677      8.804446
  C      -3.847899      3.070401      9.082966
  F      -2.687637      3.751072      9.250529
  C      -5.071820      3.746482      9.117021
  C      -5.142671      5.234790      9.301452
  O      -4.461122      5.827792     10.117725
  C      -6.082162      6.000828      8.338266
  C      -6.037597      5.386548      6.967004
  C      -7.146097      4.701242      6.438423
  C      -6.961165      3.853985      5.354951
  N      -5.750544      3.695078      4.816222
  C      -4.699156      4.457080      5.201083
  C      -4.814609      5.331330      6.295051
  C      -6.243027      3.013290      8.874868
  C      -3.710695     -4.587576      7.897240
  C      -3.518323     -4.065506      6.491987
  O      -4.468410     -3.845633      5.737268
  N      -2.208840     -3.849776      6.127667
  C      -1.730491     -3.376927      4.887436
  C      -0.535778     -2.638556      4.873264
  C      -0.008211     -2.175619      3.672625
  C      -0.690233     -2.433918      2.489797
  F      -0.138098     -1.972356      1.335292
  C      -1.875889     -3.176194      2.459990
  C      -2.640640     -3.544938      1.217013
  O      -3.256909     -4.598030      1.175503
  C      -2.735833     -2.532733      0.070292
  C      -3.430138     -1.302869      0.599634
  C      -4.785031     -1.401588      0.984539
  C      -5.368222     -0.349692      1.670085
  N      -4.679945      0.766253      1.938289
  C      -3.401501      0.923493      1.509303
  C      -2.734276     -0.123744      0.836797
  C      -2.379906     -3.652924      3.681536
  C      -6.991669     -6.639197     13.191537
  C      -7.166838     -6.915290     11.713838
  O      -7.263334     -8.055158     11.267329
  N      -7.217328     -5.782494     10.921527
  C      -7.375354     -5.692547      9.530722
  C      -7.665552     -6.802582      8.710624
  C      -7.824353     -6.622567      7.340595
  C      -7.696293     -5.359172      6.778700
  F      -7.880348     -5.254954      5.438879
  C      -7.385856     -4.231548      7.556644
  C      -7.150834     -2.849594      7.054007
  O      -6.773528     -1.977977      7.841962
  C      -7.402371     -2.533963      5.589402
  C      -6.959454     -1.173458      5.132426
  C      -7.854631     -0.316520      4.457740
  C      -7.378387      0.865303      3.900351
  N      -6.100686      1.217425      4.060354
  C      -5.215576      0.442297      4.759483
  C      -5.627985     -0.793101      5.285161
  C      -7.239856     -4.435520      8.939875
  H     -10.009990      0.377081      6.789168
  H      -9.187621     -0.805956      7.850551
  H     -10.460294      0.273154      8.498060
  H      -7.147581     -0.116965      8.104592
  H      -4.895536     -0.066250      8.322158
  H      -2.799830      1.221919      8.776543
  H      -5.740088      7.044691      8.346603
  H      -7.105021      5.978432      8.746416
  H      -8.113927      4.724032      6.936585
  H      -7.771941      3.234585      4.971799
  H      -3.954046      5.889484      6.660957
  H      -7.211738      3.502801      8.900735
  H      -2.773208     -4.737660      8.447183
  H      -4.349799     -3.886326      8.450702
  H      -4.251705     -5.542757      7.845066
  H      -1.509233     -3.975563      6.853921
  H      -0.016256     -2.426496      5.809976
  H       0.928003     -1.618106      3.642237
  H      -1.737212     -2.286383     -0.311172
  H      -3.322928     -3.011594     -0.723772
  H      -5.355884     -2.309926      0.794717
  H      -6.394328     -0.406558      2.034727
  H      -1.684425     -0.034415      0.564924
  H      -3.290819     -4.246381      3.666687
  H      -7.877104     -7.014261     13.723547
  H      -6.126934     -7.211125     13.553217
  H      -6.852354     -5.578214     13.435579
  H      -7.102087     -4.894648     11.401907
  H      -7.765132     -7.788141      9.157552
  H      -8.057218     -7.467209      6.691670
  H      -8.472443     -2.696695      5.383137
  H      -6.868951     -3.296190      5.001289
  H      -8.902586     -0.586224      4.332731
  H      -8.010192      1.528517      3.307531
  H      -4.907553     -1.468996      5.742167
  H      -7.000078     -3.560498      9.547507
  N      -5.619474      3.380702      2.147159
  H      -6.451649      3.498452      1.561734
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.181077292585
  N      -3.617410      4.097512      4.452340
  Mo     -4.573922      2.576477      3.282812
  N      -4.024655      1.057968      4.697850
  C      -2.800511      0.403762      5.114293
  C      -1.689431      1.420113      5.380866
  N      -1.474590      2.305352      4.254852
  C      -1.144755      3.684520      4.537174
  C      -2.342888      4.448215      5.076255
  C      -0.846056      1.791136      3.058655
  C      -1.561924      2.420612      1.855464
  N      -2.977352      2.134454      1.932465
  H      -2.148151      5.530472      4.971432
  H      -2.435409      4.252466      6.160594
  H      -0.803953      4.149327      3.603788
  H      -0.310338      3.792143      5.260417
  H      -1.148023      2.039050      0.908433
  H      -1.417267      3.508964      1.840223
  H      -0.972296      0.699427      3.023146
  H       0.242912      1.999595      3.018017
  H      -2.966405     -0.181046      6.036252
  H      -2.480187     -0.319893      4.340441
  H      -1.986625      2.039598      6.239621
  H      -0.770001      0.872633      5.678936
  C      -9.601580      0.184709      7.801846
  C      -8.614533      1.284479      8.135817
  O      -8.975869      2.458118      8.249368
  N      -7.316071      0.859229      8.290536
  C      -6.179418      1.628898      8.580014
  C      -4.928707      0.984770      8.546391
  C      -3.760102      1.695339      8.797975
  C      -3.834084      3.055355      9.080015
  F      -2.674001      3.736875      9.245209
  C      -5.058611      3.730231      9.118652
  C      -5.129368      5.218267      9.305645
  O      -4.449964      5.809419     10.125028
  C      -6.072878      5.985907      8.347675
  C      -6.031412      5.375461      6.974684
  C      -7.140687      4.690724      6.447606
  C      -6.958502      3.846957      5.361439
  N      -5.748997      3.690543      4.818862
  C      -4.695930      4.451393      5.202761
  C      -4.810365      5.323268      6.299159
  C      -6.229716      2.996409      8.877970
  C      -3.700629     -4.514330      7.924182
  C      -3.509056     -4.029295      6.505741
  O      -4.459335     -3.839503      5.743186
  N      -2.201284     -3.805057      6.140342
  C      -1.723030     -3.349123      4.894056
  C      -0.523373     -2.618719      4.871165
  C       0.003663     -2.166455      3.666404
  C      -0.683500     -2.427477      2.487112
  F      -0.132948     -1.975054      1.328341
  C      -1.873084     -3.163989      2.465684
  C      -2.642927     -3.537000      1.226784
  O      -3.262725     -4.588149      1.192853
  C      -2.739811     -2.530227      0.075050
  C      -3.436837     -1.299816      0.599735
  C      -4.791828     -1.399505      0.984378
  C      -5.376679     -0.346506      1.666840
  N      -4.690130      0.771275      1.931799
  C      -3.411366      0.928774      1.504511
  C      -2.742695     -0.119069      0.834057
  C      -2.376864     -3.629943      3.691447
  C      -7.044912     -6.636119     13.196772
  C      -7.211998     -6.915884     11.718760
  O      -7.318801     -8.056170     11.275816
  N      -7.239178     -5.786052     10.921354
  C      -7.385037     -5.699524      9.529034
  C      -7.670782     -6.810905      8.709173
  C      -7.817871     -6.633661      7.337548
  C      -7.683313     -5.371605      6.773864
  F      -7.854960     -5.270214      5.432138
  C      -7.377094     -4.242821      7.551814
  C      -7.140140     -2.861094      7.049247
  O      -6.752598     -1.992652      7.835540
  C      -7.397539     -2.542859      5.586102
  C      -6.958967     -1.180611      5.130052
  C      -7.858790     -0.322676      4.462974
  C      -7.386422      0.860598      3.905094
  N      -6.108402      1.214072      4.059963
  C      -5.218908      0.438499      4.753191
  C      -5.627012     -0.798968      5.276676
  C      -7.241825     -4.444332      8.936391
  H      -9.989118      0.356164      6.787553
  H      -9.174414     -0.823550      7.857823
  H     -10.450481      0.258899      8.493982
  H      -7.133091     -0.132405      8.100784
  H      -4.880185     -0.080380      8.313881
  H      -2.784818      1.208788      8.765955
  H      -5.732365      7.030217      8.358106
  H      -7.094626      5.960817      8.758586
  H      -8.107418      4.712144      6.947988
  H      -7.770341      3.229164      4.978137
  H      -3.949104      5.880114      6.665269
  H      -7.198693      3.485134      8.906789
  H      -2.762641     -4.652834      8.476296
  H      -4.336170     -3.796315      8.460420
  H      -4.245232     -5.468551      7.898637
  H      -1.502687     -3.909097      6.871059
  H       0.000324     -2.403520      5.804906
  H       0.943131     -1.614815      3.630009
  H      -1.742218     -2.282660     -0.307821
  H      -3.326388     -3.013981     -0.716478
  H      -5.361743     -2.308831      0.796595
  H      -6.403106     -0.403461      2.030549
  H      -1.692613     -0.029306      0.563080
  H      -3.291228     -4.217892      3.682807
  H      -7.939157     -6.997854     13.723194
  H      -6.190363     -7.217498     13.567544
  H      -6.893854     -5.576046     13.437803
  H      -7.119275     -4.897528     11.399308
  H      -7.775954     -7.795132      9.157749
  H      -8.045800     -7.479437      6.688307
  H      -8.467906     -2.707560      5.382870
  H      -6.864892     -3.303302      4.995113
  H      -8.907094     -0.593400      4.343177
  H      -8.021654      1.524506      3.316707
  H      -4.903963     -1.475615      5.728144
  H      -7.005564     -3.568463      9.544175
  N      -5.631122      3.383313      2.146391
  H      -6.462047      3.502289      1.559433
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.181133840794
  N      -3.620013      4.093792      4.446785
  Mo     -4.585021      2.575806      3.278782
  N      -4.023996      1.055366      4.686257
  C      -2.795934      0.401855      5.092498
  C      -1.683981      1.416609      5.361871
  N      -1.469281      2.307309      4.240619
  C      -1.143807      3.686184      4.527060
  C      -2.344178      4.446181      5.067705
  C      -0.848505      1.800486      3.037903
  C      -1.574853      2.433453      1.842600
  N      -2.989036      2.142710      1.926500
  H      -2.151967      5.529014      4.963703
  H      -2.433862      4.249525      6.152039
  H      -0.802556      4.154539      3.595550
  H      -0.310623      3.794594      5.251684
  H      -1.165714      2.058094      0.890977
  H      -1.433478      3.522334      1.832285
  H      -0.971286      0.708529      2.998888
  H       0.239566      2.012226      2.989519
  H      -2.957182     -0.189525      6.011131
  H      -2.478403     -0.315871      4.311960
  H      -1.978939      2.032105      6.224261
  H      -0.765492      0.865544      5.656862
  C      -9.586720      0.158130      7.830375
  C      -8.600390      1.260768      8.157208
  O      -8.963702      2.433326      8.274559
  N      -7.299135      0.839024      8.300085
  C      -6.162427      1.611071      8.582271
  C      -4.910107      0.970370      8.537091
  C      -3.741614      1.684101      8.780289
  C      -3.817588      3.043299      9.065700
  F      -2.658085      3.728215      9.220931
  C      -5.043910      3.714414      9.116307
  C      -5.114810      5.201774      9.307499
  O      -4.437771      5.789418     10.131445
  C      -6.061482      5.973415      8.355654
  C      -6.025290      5.366623      6.980950
  C      -7.135941      4.681388      6.457645
  C      -6.957492      3.838988      5.370223
  N      -5.749536      3.683809      4.823550
  C      -4.695445      4.445049      5.202890
  C      -4.807314      5.316673      6.300359
  C      -6.214581      2.977639      8.883853
  C      -3.681374     -4.453607      7.941597
  C      -3.491680     -4.006566      6.510827
  O      -4.441014     -3.868556      5.735931
  N      -2.187935     -3.758623      6.147365
  C      -1.711669     -3.317153      4.895795
  C      -0.510038     -2.590100      4.865302
  C       0.015799     -2.146544      3.656978
  C      -0.674475     -2.413024      2.480732
  F      -0.124981     -1.969267      1.318302
  C      -1.865972     -3.147181      2.466996
  C      -2.639102     -3.526121      1.231418
  O      -3.257987     -4.577685      1.203187
  C      -2.738827     -2.523838      0.075683
  C      -3.440278     -1.293991      0.595837
  C      -4.794428     -1.397695      0.982943
  C      -5.382195     -0.345424      1.664003
  N      -4.698388      0.775021      1.925232
  C      -3.420436      0.935853      1.497301
  C      -2.749723     -0.109958      0.825300
  C      -2.368746     -3.604322      3.696296
  C      -7.129806     -6.629432     13.209524
  C      -7.283200     -6.915660     11.731182
  O      -7.400812     -8.057058     11.293920
  N      -7.279950     -5.790256     10.926885
  C      -7.408066     -5.707610      9.532396
  C      -7.690117     -6.819789      8.712142
  C      -7.819101     -6.645842      7.338224
  C      -7.670949     -5.386153      6.772748
  F      -7.823191     -5.287979      5.428421
  C      -7.368870     -4.256730      7.551236
  C      -7.124681     -2.876525      7.047803
  O      -6.734905     -2.009256      7.834115
  C      -7.381623     -2.557621      5.584571
  C      -6.950072     -1.192777      5.129429
  C      -7.856598     -0.334500      4.472319
  C      -7.390936      0.851681      3.914775
  N      -6.112728      1.207918      4.061483
  C      -5.216589      0.432790      4.747071
  C      -5.617888     -0.807838      5.267911
  C      -7.250696     -4.454943      8.937853
  H      -9.973977      0.322882      6.814675
  H      -9.157989     -0.849147      7.891902
  H     -10.435930      0.236045      8.521545
  H      -7.115796     -0.151715      8.107315
  H      -4.859970     -0.094208      8.302209
  H      -2.765081      1.200804      8.738620
  H      -5.719706      7.017201      8.369061
  H      -7.081816      5.947890      8.770208
  H      -8.101118      4.702629      6.961023
  H      -7.770164      3.221204      4.988889
  H      -3.944630      5.872336      6.664860
  H      -7.184670      3.463486      8.921272
  H      -2.743578     -4.564366      8.500295
  H      -4.326747     -3.727309      8.455127
  H      -4.214749     -5.414180      7.942146
  H      -1.491568     -3.830361      6.884128
  H       0.016810     -2.370216      5.796281
  H       0.956672     -1.597682      3.615316
  H      -1.742008     -2.273799     -0.307385
  H      -3.323319     -3.012626     -0.714339
  H      -5.361582     -2.309344      0.798134
  H      -6.408274     -0.404264      2.028224
  H      -1.700408     -0.017898      0.552377
  H      -3.285165     -4.189081      3.693058
  H      -8.037265     -6.971672     13.726306
  H      -6.290896     -7.223686     13.595283
  H      -6.962801     -5.570739     13.446123
  H      -7.155034     -4.900969     11.402123
  H      -7.806321     -7.802014      9.162294
  H      -8.041871     -7.492710      6.688694
  H      -8.451446     -2.726755      5.381421
  H      -6.845390     -3.315134      4.993233
  H      -8.905114     -0.607256      4.359325
  H      -8.031600      1.515563      3.332385
  H      -4.890778     -1.484606      5.712327
  H      -7.017704     -3.578584      9.546165
  N      -5.647315      3.381367      2.145265
  H      -6.478477      3.496095      1.557731
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.181180708527
  N      -3.621178      4.089102      4.445648
  Mo     -4.594370      2.575295      3.277515
  N      -4.025950      1.052511      4.678927
  C      -2.795558      0.397478      5.075739
  C      -1.682070      1.410291      5.345628
  N      -1.468948      2.304633      4.227102
  C      -1.143541      3.682863      4.515874
  C      -2.342707      4.441656      5.061290
  C      -0.853789      1.802073      3.019878
  C      -1.586829      2.437899      1.830161
  N      -3.000500      2.146224      1.919767
  H      -2.151799      5.524740      4.957493
  H      -2.427513      4.244042      6.145804
  H      -0.804777      4.153311      3.584518
  H      -0.308576      3.790124      5.238621
  H      -1.182300      2.065164      0.875508
  H      -1.445920      3.526841      1.822054
  H      -0.975177      0.710055      2.978082
  H       0.233753      2.015271      2.966492
  H      -2.952583     -0.199386      5.991507
  H      -2.482140     -0.315817      4.289577
  H      -1.974034      2.023102      6.210967
  H      -0.763781      0.856626      5.636642
  C      -9.578135      0.144930      7.820000
  C      -8.590893      1.245329      8.151588
  O      -8.953197      2.417596      8.274675
  N      -7.289666      0.821811      8.291071
  C      -6.152041      1.591236      8.576521
  C      -4.900390      0.949426      8.528411
  C      -3.731159      1.661335      8.774191
  C      -3.805832      3.019568      9.064867
  F      -2.645638      3.702867      9.222677
  C      -5.031665      3.691271      9.119603
  C      -5.101732      5.177572      9.318979
  O      -4.421412      5.760461     10.143654
  C      -6.048210      5.954888      8.371542
  C      -6.017182      5.352123      6.994941
  C      -7.129978      4.669071      6.473451
  C      -6.955246      3.830454      5.382782
  N      -5.749077      3.677356      4.831212
  C      -4.692281      4.437057      5.208533
  C      -4.801730      5.304029      6.310256
  C      -6.202848      2.956465      8.884289
  C      -3.666234     -4.378241      7.972754
  C      -3.479093     -3.959518      6.533033
  O      -4.430707     -3.839129      5.757887
  N      -2.177029     -3.710221      6.164025
  C      -1.703185     -3.282976      4.906366
  C      -0.498568     -2.561242      4.866470
  C       0.025572     -2.129305      3.653208
  C      -0.668541     -2.402939      2.480682
  F      -0.119376     -1.971587      1.313511
  C      -1.862851     -3.132635      2.476266
  C      -2.641591     -3.519122      1.246285
  O      -3.263423     -4.569144      1.229041
  C      -2.745682     -2.525333      0.083572
  C      -3.449203     -1.294613      0.598825
  C      -4.801875     -1.400041      0.990433
  C      -5.390084     -0.346411      1.668864
  N      -4.707395      0.776444      1.923687
  C      -3.431065      0.938156      1.492929
  C      -2.760965     -0.107916      0.820660
  C      -2.364283     -3.577501      3.710761
  C      -7.171542     -6.622649     13.210125
  C      -7.319037     -6.912015     11.731750
  O      -7.449144     -8.053173     11.297488
  N      -7.298697     -5.789538     10.923902
  C      -7.420186     -5.710204      9.528747
  C      -7.705514     -6.823103      8.710620
  C      -7.826765     -6.652705      7.335527
  C      -7.668480     -5.395647      6.767096
  F      -7.812713     -5.300599      5.421623
  C      -7.363888     -4.265638      7.543703
  C      -7.111610     -2.888183      7.037533
  O      -6.716478     -2.021621      7.822195
  C      -7.372439     -2.569117      5.575217
  C      -6.946490     -1.201873      5.122499
  C      -7.856884     -0.342271      4.472641
  C      -7.395260      0.847708      3.919369
  N      -6.116910      1.205153      4.062163
  C      -5.217175      0.428300      4.741271
  C      -5.614422     -0.815317      5.257427
  C      -7.252548     -4.460293      8.931341
  H      -9.959381      0.309923      6.802057
  H      -9.151662     -0.863148      7.883911
  H     -10.430992      0.225245      8.506269
  H      -7.107714     -0.168471      8.093850
  H      -4.851309     -0.114449      8.289711
  H      -2.755025      1.177437      8.730461
  H      -5.703654      6.997714      8.387532
  H      -7.067399      5.930656      8.788885
  H      -8.093473      4.689279      6.980039
  H      -7.769023      3.213738      5.002137
  H      -3.937915      5.858303      6.674355
  H      -7.172598      3.442845      8.924348
  H      -2.727207     -4.484950      8.530206
  H      -4.303448     -3.636057      8.473879
  H      -4.207435     -5.334113      7.994211
  H      -1.479617     -3.767413      6.901054
  H       0.031925     -2.335447      5.793994
  H       0.968177     -1.584011      3.604734
  H      -1.750400     -2.274932     -0.303326
  H      -3.330678     -3.020853     -0.701822
  H      -5.367494     -2.313739      0.811103
  H      -6.415361     -0.405413      2.035138
  H      -1.712847     -0.015001      0.543648
  H      -3.283022     -4.158204      3.714513
  H      -8.085671     -6.953828     13.722369
  H      -6.341281     -7.224404     13.602895
  H      -6.994901     -5.565055     13.444635
  H      -7.167924     -4.899903     11.396893
  H      -7.830073     -7.803190      9.163246
  H      -8.051047     -7.500468      6.687689
  H      -8.441891     -2.742190      5.373366
  H      -6.834070     -3.323805      4.982402
  H      -8.905424     -0.616012      4.362362
  H      -8.039019      1.513067      3.342036
  H      -4.884974     -1.493327      5.695971
  H      -7.017156     -3.583602      9.538225
  N      -5.660309      3.382060      2.148049
  H      -6.491226      3.498011      1.560417
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.181205775440
  N      -3.626326      4.090030      4.437609
  Mo     -4.607631      2.578281      3.271574
  N      -4.025949      1.055284      4.668100
  C      -2.791641      0.401091      5.054801
  C      -1.677100      1.413100      5.324062
  N      -1.466282      2.311517      4.208860
  C      -1.145262      3.689942      4.499533
  C      -2.345647      4.445375      5.047889
  C      -0.858725      1.815076      2.995554
  C      -1.602447      2.452729      1.813118
  N      -3.014430      2.155430      1.909873
  H      -2.158332      5.529010      4.943606
  H      -2.425866      4.247244      6.132640
  H      -0.808471      4.162678      3.568632
  H      -0.309948      3.799055      5.221691
  H      -1.203055      2.085519      0.854056
  H      -1.465817      3.542184      1.808745
  H      -0.976498      0.722798      2.951004
  H       0.227708      2.031935      2.934417
  H      -2.942707     -0.200678      5.968334
  H      -2.482183     -0.308404      4.263715
  H      -1.965998      2.022977      6.192520
  H      -0.758617      0.857367      5.610889
  C      -9.553657      0.114888      7.840178
  C      -8.568148      1.218923      8.164654
  O      -8.934342      2.389420      8.292771
  N      -7.264075      0.800554      8.293208
  C      -6.127736      1.573807      8.572927
  C      -4.873978      0.936811      8.516974
  C      -3.706273      1.652830      8.758163
  C      -3.784597      3.010081      9.052177
  F      -2.626196      3.697431      9.205815
  C      -5.012676      3.676976      9.114721
  C      -5.087199      5.162223      9.320264
  O      -4.405647      5.743636     10.144967
  C      -6.039220      5.940880      8.379309
  C      -6.013967      5.341945      7.000950
  C      -7.128161      4.658075      6.482656
  C      -6.956126      3.823082      5.388794
  N      -5.751661      3.673348      4.832862
  C      -4.693695      4.433786      5.206987
  C      -4.801751      5.298316      6.310826
  C      -6.182114      2.938414      8.883191
  C      -3.654622     -4.324105      8.005573
  C      -3.469601     -3.937017      6.556604
  O      -4.421995     -3.846821      5.778238
  N      -2.171176     -3.671721      6.185872
  C      -1.699063     -3.256705      4.923711
  C      -0.492328     -2.538472      4.877099
  C       0.030052     -2.114238      3.660468
  C      -0.666936     -2.392723      2.490668
  F      -0.120276     -1.966868      1.320234
  C      -1.862280     -3.120055      2.492790
  C      -2.643723     -3.512104      1.266403
  O      -3.267725     -4.560952      1.256113
  C      -2.746095     -2.525175      0.097747
  C      -3.453142     -1.293214      0.605226
  C      -4.805795     -1.400094      0.996682
  C      -5.396949     -0.345267      1.670432
  N      -4.716843      0.780767      1.919412
  C      -3.441113      0.944065      1.487999
  C      -2.768193     -0.103518      0.820734
  C      -2.362955     -3.556523      3.730775
  C      -7.232949     -6.625526     13.207958
  C      -7.378798     -6.917215     11.729841
  O      -7.538581     -8.056178     11.299756
  N      -7.323311     -5.798811     10.917905
  C      -7.437542     -5.719656      9.522209
  C      -7.733074     -6.829548      8.703632
  C      -7.846119     -6.658917      7.327778
  C      -7.670479     -5.404357      6.759206
  F      -7.807579     -5.308312      5.413048
  C      -7.356098     -4.277387      7.536367
  C      -7.090500     -2.902751      7.029753
  O      -6.683893     -2.040113      7.813170
  C      -7.356135     -2.580685      5.568948
  C      -6.936911     -1.210625      5.118582
  C      -7.853420     -0.351812      4.476345
  C      -7.398690      0.841500      3.924930
  N      -6.120908      1.203286      4.062616
  C      -5.214970      0.427373      4.734835
  C      -5.605591     -0.819719      5.248174
  C      -7.251637     -4.472252      8.924543
  H      -9.935631      0.273107      6.821391
  H      -9.125202     -0.891972      7.909650
  H     -10.406309      0.197929      8.526270
  H      -7.079450     -0.189118      8.094435
  H      -4.822257     -0.126525      8.276374
  H      -2.728535      1.172785      8.708338
  H      -5.695439      6.983954      8.396939
  H      -7.056264      5.914460      8.801660
  H      -8.089512      4.675380      6.993381
  H      -7.769649      3.205378      5.009335
  H      -3.938066      5.854710      6.672248
  H      -7.153648      3.420843      8.929269
  H      -2.715064     -4.420920      8.563921
  H      -4.288005     -3.567652      8.490678
  H      -4.199680     -5.276714      8.048361
  H      -1.475222     -3.704156      6.925768
  H       0.040630     -2.307889      5.802042
  H       0.973215     -1.570361      3.607247
  H      -1.749951     -2.275488     -0.287627
  H      -3.327997     -3.025928     -0.686579
  H      -5.368757     -2.316219      0.821353
  H      -6.422167     -0.404847      2.036515
  H      -1.720138     -0.009742      0.543520
  H      -3.283538     -4.133999      3.739620
  H      -8.159035     -6.929747     13.715461
  H      -6.421816     -7.247717     13.608733
  H      -7.029396     -5.572097     13.439339
  H      -7.174879     -4.911107     11.389288
  H      -7.872352     -7.807532      9.156609
  H      -8.077787     -7.504773      6.680059
  H      -8.425341     -2.757449      5.369546
  H      -6.815935     -3.331977      4.973377
  H      -8.901554     -0.628610      4.369823
  H      -8.047794      1.506366      3.353036
  H      -4.871806     -1.496798      5.680596
  H      -7.009092     -3.597883      9.531884
  N      -5.679090      3.383052      2.145704
  H      -6.509988      3.495907      1.557417
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.181219008977
  N      -3.631949      4.085806      4.441020
  Mo     -4.611338      2.576457      3.272739
  N      -4.025786      1.052695      4.667376
  C      -2.789950      0.400989      5.053327
  C      -1.677032      1.414700      5.322078
  N      -1.467996      2.313978      4.207349
  C      -1.149803      3.692910      4.498063
  C      -2.350982      4.445464      5.048092
  C      -0.859927      1.819498      2.993511
  C      -1.605571      2.456451      1.812148
  N      -3.016780      2.156562      1.909933
  H      -2.167404      5.529574      4.942478
  H      -2.428516      4.247833      6.133129
  H      -0.815588      4.166505      3.566695
  H      -0.313688      3.803681      5.219025
  H      -1.206620      2.090199      0.852488
  H      -1.470697      3.546100      1.808101
  H      -0.975326      0.727019      2.948234
  H       0.225963      2.038861      2.932183
  H      -2.939714     -0.200613      5.967103
  H      -2.479487     -0.308495      4.263001
  H      -1.966391      2.023675      6.191019
  H      -0.757425      0.860442      5.607983
  C      -9.545888      0.110246      7.829014
  C      -8.562709      1.214541      8.159321
  O      -8.930567      2.384617      8.286660
  N      -7.258561      0.797351      8.290330
  C      -6.123297      1.570868      8.573499
  C      -4.869147      0.934537      8.519287
  C      -3.702355      1.651110      8.763407
  C      -3.781856      3.008123      9.058160
  F      -2.624109      3.696125      9.214296
  C      -5.010318      3.674385      9.119008
  C      -5.086625      5.159563      9.326166
  O      -4.406191      5.740351     10.152146
  C      -6.036774      5.939414      8.383844
  C      -6.013913      5.339693      7.005833
  C      -7.129518      4.655930      6.489455
  C      -6.959158      3.819906      5.395652
  N      -5.755584      3.668791      4.838936
  C      -4.698135      4.429343      5.211092
  C      -4.802822      5.295348      6.313598
  C      -6.178940      2.935320      8.885007
  C      -3.633816     -4.311822      8.003981
  C      -3.452435     -3.929858      6.553156
  O      -4.406420     -3.848595      5.775865
  N      -2.155925     -3.660095      6.179482
  C      -1.686277     -3.249945      4.914966
  C      -0.478784     -2.532950      4.864247
  C       0.040671     -2.110942      3.645730
  C      -0.659375     -2.390553      2.478028
  F      -0.115939     -1.965428      1.305745
  C      -1.854779     -3.117173      2.484108
  C      -2.639371     -3.510033      1.260450
  O      -3.266241     -4.557368      1.254101
  C      -2.745380     -2.522705      0.092400
  C      -3.452055     -1.291567      0.602736
  C      -4.803942     -1.400537      0.996590
  C      -5.395884     -0.346924      1.671422
  N      -4.716529      0.779559      1.920096
  C      -3.441057      0.945020      1.487719
  C      -2.767811     -0.101056      0.818279
  C      -2.353176     -3.551289      3.723988
  C      -7.251902     -6.623225     13.215769
  C      -7.400334     -6.915554     11.738063
  O      -7.569402     -8.053786     11.309402
  N      -7.335582     -5.798415     10.924920
  C      -7.450726     -5.719593      9.529253
  C      -7.756540     -6.827966      8.712666
  C      -7.870772     -6.658343      7.336750
  C      -7.686676     -5.405755      6.766389
  F      -7.826447     -5.309564      5.420519
  C      -7.363172     -4.279958      7.541711
  C      -7.093809     -2.906838      7.032918
  O      -6.687243     -2.043123      7.815264
  C      -7.352051     -2.588649      5.569578
  C      -6.933021     -1.218485      5.118513
  C      -7.850809     -0.360730      4.476877
  C      -7.398326      0.833529      3.926110
  N      -6.121232      1.197671      4.063566
  C      -5.213636      0.422787      4.734750
  C      -5.602119     -0.825580      5.247527
  C      -7.256261     -4.474097      8.929916
  H      -9.921030      0.267841      6.807511
  H      -9.117869     -0.896585      7.902059
  H     -10.403036      0.193795      8.509387
  H      -7.072561     -0.192099      8.092118
  H      -4.816609     -0.128714      8.277676
  H      -2.724230      1.171700      8.714828
  H      -5.690150      6.981602      8.400530
  H      -7.053491      5.916060      8.807129
  H      -8.089910      4.673667      7.001902
  H      -7.772995      3.201819      5.017391
  H      -3.938566      5.852863      6.671992
  H      -7.150890      3.417041      8.929718
  H      -2.693211     -4.405178      8.561145
  H      -4.267013     -3.553206      8.486440
  H      -4.178032     -5.264420      8.050703
  H      -1.458888     -3.686058      6.918621
  H       0.056539     -2.300654      5.787364
  H       0.983838     -1.567372      3.589408
  H      -1.750106     -2.272421     -0.294765
  H      -3.328654     -3.023340     -0.690965
  H      -5.365635     -2.317474      0.821388
  H      -6.420853     -0.407486      2.037871
  H      -1.720628     -0.005641      0.538003
  H      -3.274584     -4.127777      3.735929
  H      -8.181276     -6.917315     13.723269
  H      -6.447268     -7.252981     13.617793
  H      -7.037996     -5.571542     13.445703
  H      -7.179938     -4.911578     11.395599
  H      -7.903137     -7.804253      9.167073
  H      -8.111077     -7.503354      6.691030
  H      -8.419781     -2.767454      5.365099
  H      -6.807044     -3.340655      4.978573
  H      -8.898672     -0.638637      4.370439
  H      -8.049351      1.497508      3.355399
  H      -4.867006     -1.501410      5.679267
  H      -7.006910     -3.600743      9.535889
  N      -5.685378      3.379481      2.147986
  H      -6.516428      3.488224      1.559133
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.181229384790
  N      -3.632466      4.086954      4.435938
  Mo     -4.612097      2.578467      3.267016
  N      -4.026333      1.055867      4.664135
  C      -2.790863      0.404216      5.051207
  C      -1.677846      1.418500      5.317587
  N      -1.469133      2.315919      4.201201
  C      -1.150585      3.695403      4.489272
  C      -2.350730      4.448714      5.039863
  C      -0.860089      1.819516      2.988616
  C      -1.604803      2.454864      1.805849
  N      -3.016121      2.155459      1.903406
  H      -2.168254      5.532724      4.931652
  H      -2.426587      4.253003      6.125361
  H      -0.818356      4.167433      3.556443
  H      -0.313138      3.807336      5.208518
  H      -1.205835      2.086536      0.846925
  H      -1.469624      3.544414      1.799689
  H      -0.975676      0.727012      2.944726
  H       0.225856      2.038816      2.928070
  H      -2.940718     -0.195211      5.966399
  H      -2.480557     -0.307744      4.262811
  H      -1.967020      2.028886      6.185616
  H      -0.757837      0.865176      5.603838
  C      -9.550638      0.112871      7.845314
  C      -8.564118      1.215322      8.171881
  O      -8.930336      2.385404      8.304385
  N      -7.259587      0.796969      8.293035
  C      -6.121856      1.568994      8.570758
  C      -4.868752      0.931382      8.510062
  C      -3.700015      1.646215      8.750047
  C      -3.776321      3.002947      9.046965
  F      -2.617073      3.689247      9.199152
  C      -5.003596      3.670814      9.113022
  C      -5.079182      5.155971      9.321256
  O      -4.398091      5.736504     10.146792
  C      -6.033536      5.935330      8.382824
  C      -6.012840      5.337935      7.003940
  C      -7.128771      4.654986      6.487673
  C      -6.958709      3.820578      5.392562
  N      -5.755468      3.670151      4.834781
  C      -4.697606      4.430305      5.207073
  C      -4.802099      5.294649      6.310770
  C      -6.174187      2.933375      8.883349
  C      -3.642164     -4.304775      8.023113
  C      -3.459159     -3.920357      6.572865
  O      -4.411433     -3.844698      5.793029
  N      -2.162412     -3.649561      6.200772
  C      -1.691202     -3.242073      4.935866
  C      -0.484487     -2.523624      4.884641
  C       0.035859     -2.105058      3.665369
  C      -0.662547     -2.388738      2.497593
  F      -0.117696     -1.966421      1.324851
  C      -1.857236     -3.116344      2.504112
  C      -2.641677     -3.512664      1.281557
  O      -3.267936     -4.560559      1.277963
  C      -2.743204     -2.531821      0.107664
  C      -3.450203     -1.298031      0.610733
  C      -4.802902     -1.404524      1.002311
  C      -5.395179     -0.347948      1.672115
  N      -4.715293      0.778772      1.918230
  C      -3.439122      0.942177      1.486722
  C      -2.765732     -0.107165      0.822809
  C      -2.356112     -3.547636      3.745030
  C      -7.225027     -6.642278     13.198176
  C      -7.387592     -6.927264     11.720544
  O      -7.566580     -8.062653     11.288306
  N      -7.322996     -5.807060     10.911616
  C      -7.449631     -5.722243      9.517351
  C      -7.767926     -6.826158      8.699640
  C      -7.891602     -6.651541      7.325168
  C      -7.704410     -5.398277      6.757508
  F      -7.852741     -5.296839      5.412889
  C      -7.368984     -4.276696      7.533977
  C      -7.095993     -2.903709      7.027120
  O      -6.687619     -2.041497      7.810137
  C      -7.353484     -2.584518      5.563770
  C      -6.933806     -1.214263      5.113891
  C      -7.851083     -0.356655      4.470987
  C      -7.397982      0.837283      3.920119
  N      -6.120907      1.201242      4.058680
  C      -5.214096      0.426463      4.730999
  C      -5.603251     -0.821595      5.244206
  C      -7.252902     -4.475740      8.920721
  H      -9.930761      0.271870      6.825950
  H      -9.124249     -0.894878      7.915599
  H     -10.404089      0.197219      8.530230
  H      -7.075076     -0.192160      8.092192
  H      -4.818865     -0.131597      8.266836
  H      -2.722713      1.165600      8.696466
  H      -5.688425      6.978038      8.399616
  H      -7.048955      5.909932      8.809126
  H      -8.088479      4.671247      7.001393
  H      -7.772587      3.202571      5.014130
  H      -3.938216      5.852545      6.669277
  H      -7.145387      3.416085      8.932712
  H      -2.702263     -4.398758      8.581299
  H      -4.276046     -3.546632      8.505315
  H      -4.186652     -5.257250      8.067334
  H      -1.466223     -3.674345      6.940767
  H       0.049570     -2.288133      5.807645
  H       0.978714     -1.561012      3.608422
  H      -1.746764     -2.284356     -0.277994
  H      -3.324866     -3.035740     -0.674796
  H      -5.364522     -2.321991      0.829696
  H      -6.420711     -0.406583      2.037241
  H      -1.718190     -0.013179      0.543260
  H      -3.276844     -4.125118      3.757980
  H      -8.151271     -6.934437     13.712443
  H      -6.419752     -7.277472     13.590271
  H      -7.004309     -5.592618     13.430854
  H      -7.158096     -4.923173     11.384695
  H      -7.916408     -7.803124      9.151963
  H      -8.141708     -7.493120      6.678713
  H      -8.420451     -2.764050      5.356836
  H      -6.806694     -3.336194      4.973738
  H      -8.898805     -0.634549      4.362995
  H      -8.048507      1.500832      3.348271
  H      -4.868184     -1.497572      5.675988
  H      -6.993754     -3.605765      9.527428
  N      -5.686105      3.380660      2.142185
  H      -6.516206      3.489224      1.551967
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.181236682773
  N      -3.631378      4.086745      4.435203
  Mo     -4.611207      2.578963      3.265256
  N      -4.025416      1.055837      4.662949
  C      -2.790317      0.404034      5.051020
  C      -1.676832      1.418180      5.317332
  N      -1.467627      2.315481      4.200983
  C      -1.149233      3.695017      4.489092
  C      -2.349562      4.448497      5.039139
  C      -0.858452      1.819196      2.988483
  C      -1.602598      2.455449      1.805510
  N      -3.014191      2.156057      1.901971
  H      -2.166899      5.532478      4.930798
  H      -2.426047      4.252997      6.124628
  H      -0.816623      4.167030      3.556401
  H      -0.312033      3.807185      5.208650
  H      -1.203254      2.087728      0.846489
  H      -1.467401      3.544990      1.800033
  H      -0.974702      0.726763      2.944350
  H       0.227681      2.037901      2.928305
  H      -2.940652     -0.194596      5.966745
  H      -2.479743     -0.308833      4.263294
  H      -1.965899      2.028681      6.185306
  H      -0.756956      0.864671      5.603768
  C      -9.550347      0.116632      7.835021
  C      -8.564717      1.218906      8.164979
  O      -8.930950      2.389335      8.294510
  N      -7.261043      0.800229      8.292859
  C      -6.124340      1.572543      8.574222
  C      -4.871014      0.934759      8.519749
  C      -3.703107      1.649817      8.762543
  C      -3.780384      3.007100      9.056232
  F      -2.621770      3.693592      9.211991
  C      -5.007781      3.675150      9.116233
  C      -5.084185      5.160505      9.321658
  O      -4.404063      5.743130     10.146480
  C      -6.037197      5.937554      8.380097
  C      -6.014153      5.337844      7.002246
  C      -7.129390      4.655082      6.484813
  C      -6.958384      3.820504      5.390125
  N      -5.754742      3.670327      4.832933
  C      -4.697186      4.430243      5.206324
  C      -4.802325      5.293900      6.310716
  C      -6.177707      2.937461      8.883918
  C      -3.645873     -4.316612      8.019388
  C      -3.462181     -3.934014      6.568637
  O      -4.413613     -3.859036      5.787652
  N      -2.165995     -3.656948      6.199203
  C      -1.693996     -3.246265      4.935837
  C      -0.488284     -2.525896      4.886997
  C       0.033148     -2.105570      3.668844
  C      -0.663583     -2.388731      2.499988
  F      -0.117304     -1.964990      1.328393
  C      -1.857545     -3.117790      2.504150
  C      -2.640374     -3.513571      1.280331
  O      -3.266114     -4.561727      1.274930
  C      -2.741026     -2.531693      0.107275
  C      -3.447986     -1.297930      0.610348
  C      -4.801609     -1.403359      0.999193
  C      -5.394107     -0.346616      1.668663
  N      -4.714027      0.779551      1.916337
  C      -3.436834      0.942361      1.486217
  C      -2.762901     -0.107953      0.824490
  C      -2.357048     -3.551336      3.743955
  C      -7.206150     -6.647556     13.197460
  C      -7.377135     -6.930662     11.720415
  O      -7.560746     -8.065293     11.288172
  N      -7.314270     -5.809633     10.912291
  C      -7.448333     -5.722486      9.518750
  C      -7.772315     -6.824576      8.700693
  C      -7.902314     -6.647484      7.327136
  C      -7.714771     -5.393884      6.760486
  F      -7.868230     -5.290482      5.416580
  C      -7.373310     -4.274180      7.537094
  C      -7.098351     -2.901139      7.031187
  O      -6.688211     -2.040194      7.814417
  C      -7.355985     -2.580977      5.568006
  C      -6.934496     -1.211814      5.116706
  C      -7.851666     -0.354399      4.473076
  C      -7.398104      0.838309      3.920127
  N      -6.120587      1.201357      4.057492
  C      -5.213700      0.427067      4.730490
  C      -5.603701     -0.819982      5.245961
  C      -7.252404     -4.475418      8.923080
  H      -9.924792      0.274134      6.813327
  H      -9.125424     -0.891434      7.909503
  H     -10.407331      0.202858      8.515288
  H      -7.075623     -0.189141      8.094242
  H      -4.820320     -0.128474      8.278510
  H      -2.725710      1.168927      8.713578
  H      -5.692355      6.980384      8.395379
  H      -7.053357      5.912995      8.804681
  H      -8.089784      4.671867      6.997243
  H      -7.772281      3.203131      5.010668
  H      -3.938863      5.851557      6.670382
  H      -7.149001      3.420350      8.928685
  H      -2.706240     -4.407425      8.578496
  H      -4.282417     -3.560057      8.500402
  H      -4.187840     -5.270504      8.064059
  H      -1.471043     -3.680246      6.940434
  H       0.044544     -2.291397      5.810978
  H       0.975789     -1.560967      3.613512
  H      -1.744273     -2.284295     -0.277507
  H      -3.322401     -3.034613     -0.676045
  H      -5.363683     -2.320180      0.824683
  H      -6.420095     -0.404985      2.032702
  H      -1.714743     -0.014579      0.547228
  H      -3.276771     -4.130254      3.755407
  H      -8.130473     -6.937643     13.716327
  H      -6.400557     -7.285306     13.584717
  H      -6.981311     -5.598710     13.429843
  H      -7.144857     -4.926755     11.385688
  H      -7.920094     -7.802004      9.152113
  H      -8.156776     -7.487512      6.680419
  H      -8.423116     -2.759036      5.360859
  H      -6.810247     -3.333751      4.978465
  H      -8.899597     -0.631836      4.366070
  H      -8.048420      1.501391      3.347544
  H      -4.868715     -1.495644      5.678641
  H      -6.988967     -3.606720      9.529805
  N      -5.684938      3.381659      2.140857
  H      -6.514652      3.489877      1.549990
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.181238507981
  N      -3.630414      4.083853      4.436580
  Mo     -4.610908      2.576934      3.265934
  N      -4.025807      1.053063      4.663185
  C      -2.791234      0.401112      5.052420
  C      -1.677360      1.414754      5.319519
  N      -1.466850      2.312142      4.203534
  C      -1.148218      3.691451      4.492260
  C      -2.348822      4.445293      5.041208
  C      -0.857745      1.815975      2.991092
  C      -1.601215      2.453125      1.808115
  N      -3.013132      2.154461      1.903675
  H      -2.165497      5.529180      4.932768
  H      -2.426385      4.250202      6.126700
  H      -0.814301      4.163637      3.560121
  H      -0.311730      3.803276      5.212726
  H      -1.201557      2.085729      0.849105
  H      -1.465582      3.542612      1.803202
  H      -0.974669      0.723636      2.946777
  H       0.228571      2.033951      2.931055
  H      -2.942461     -0.197093      5.968340
  H      -2.480170     -0.311933      4.265084
  H      -1.966547      2.025231      6.187467
  H      -0.758045      0.860545      5.606521
  C      -9.553730      0.117951      7.839713
  C      -8.566918      1.219661      8.168133
  O      -8.932216      2.390179      8.299541
  N      -7.263417      0.800080      8.294483
  C      -6.125956      1.571754      8.574524
  C      -4.873022      0.933341      8.517788
  C      -3.704359      1.647571      8.759235
  C      -3.780577      3.004707      9.054078
  F      -2.621452      3.690536      9.208725
  C      -5.007517      3.673380      9.116259
  C      -5.082635      5.158786      9.321777
  O      -4.402114      5.741065     10.146504
  C      -6.035575      5.936313      8.380609
  C      -6.012610      5.336753      7.002732
  C      -7.127896      4.654049      6.485431
  C      -6.957556      3.819260      5.390834
  N      -5.753898      3.668403      4.833741
  C      -4.696470      4.427972      5.207344
  C      -4.800729      5.292420      6.311162
  C      -6.178223      2.936475      8.885084
  C      -3.647809     -4.298463      8.019359
  C      -3.463904     -3.922492      6.567019
  O      -4.414590     -3.853799      5.784618
  N      -2.167696     -3.644916      6.197543
  C      -1.694226     -3.239363      4.933264
  C      -0.486732     -2.522025      4.883289
  C       0.036398     -2.105505      3.664601
  C      -0.660282     -2.389682      2.496013
  F      -0.112644     -1.969657      1.323717
  C      -1.855768     -3.116404      2.501206
  C      -2.638492     -3.513297      1.277630
  O      -3.265818     -4.560394      1.273682
  C      -2.740421     -2.531425      0.104614
  C      -3.447404     -1.297816      0.608138
  C      -4.801531     -1.403061      0.995322
  C      -5.394170     -0.346916      1.665711
  N      -4.714165      0.778719      1.915382
  C      -3.436182      0.941497      1.486513
  C      -2.761791     -0.108514      0.824735
  C      -2.357224     -3.545831      3.741615
  C      -7.205552     -6.646256     13.198173
  C      -7.375364     -6.930449     11.721197
  O      -7.558786     -8.065341     11.289703
  N      -7.313144     -5.809920     10.912334
  C      -7.447634     -5.723671      9.518752
  C      -7.770562     -6.826477      8.701121
  C      -7.901305     -6.649943      7.327597
  C      -7.715028     -5.396396      6.760355
  F      -7.868995     -5.293781      5.416471
  C      -7.374629     -4.276045      7.536483
  C      -7.101751     -2.902496      7.030535
  O      -6.691981     -2.041316      7.813561
  C      -7.357539     -2.582956      5.566902
  C      -6.935375     -1.214092      5.115595
  C      -7.852389     -0.356430      4.471928
  C      -7.398612      0.836389      3.919338
  N      -6.121025      1.199168      4.057102
  C      -5.214294      0.424512      4.729959
  C      -5.604656     -0.822351      5.245432
  C      -7.253548     -4.476700      8.922520
  H      -9.928979      0.275211      6.818258
  H      -9.129478     -0.890406      7.914151
  H     -10.409981      0.205064      8.520777
  H      -7.078840     -0.189303      8.094931
  H      -4.823193     -0.129699      8.275511
  H      -2.727298      1.166189      8.708532
  H      -5.690630      6.979107      8.395874
  H      -7.051761      5.911879      8.805151
  H      -8.088310      4.671198      6.997876
  H      -7.771989      3.202559      5.011475
  H      -3.936842      5.849367      6.670890
  H      -7.149182      3.419921      8.931511
  H      -2.708243     -4.384433      8.579342
  H      -4.286632     -3.541560      8.496682
  H      -4.187376     -5.253666      8.068561
  H      -1.473602     -3.664578      6.939691
  H       0.046097     -2.286734      5.807106
  H       0.980336     -1.563222      3.608649
  H      -1.744164     -2.283445     -0.281148
  H      -3.322443     -3.034568     -0.678077
  H      -5.363951     -2.319284      0.818849
  H      -6.420394     -0.405610      2.029134
  H      -1.713177     -0.015265      0.549256
  H      -3.278279     -4.122578      3.753846
  H      -8.130598     -6.934969     13.716518
  H      -6.400906     -7.284423     13.586686
  H      -6.979875     -5.597409     13.429781
  H      -7.144674     -4.926564     11.385175
  H      -7.916918     -7.803925      9.152951
  H      -8.154923     -7.490390      6.681095
  H      -8.424388     -2.760786      5.358078
  H      -6.811221     -3.336252      4.978604
  H      -8.900292     -0.633903      4.364882
  H      -8.048718      1.499910      3.347045
  H      -4.869783     -1.497742      5.678753
  H      -6.991621     -3.607263      9.528866
  N      -5.683925      3.380596      2.141625
  H      -6.513171      3.488254      1.549977
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.181241297171
  N      -3.631915      4.085324      4.435118
  Mo     -4.613048      2.578219      3.264960
  N      -4.027569      1.055625      4.663394
  C      -2.792913      0.404207      5.052879
  C      -1.679165      1.418239      5.318808
  N      -1.469037      2.314294      4.201613
  C      -1.149794      3.693805      4.488848
  C      -2.349943      4.448225      5.037877
  C      -0.859805      1.816584      2.989888
  C      -1.602811      2.452626      1.806069
  N      -3.015069      2.155089      1.901751
  H      -2.166949      5.532006      4.927639
  H      -2.426385      4.254857      6.123748
  H      -0.816470      4.165150      3.556076
  H      -0.312707      3.806038      5.208540
  H      -1.203256      2.083459      0.847711
  H      -1.466448      3.542000      1.799416
  H      -0.977127      0.724236      2.946837
  H       0.226595      2.034082      2.929800
  H      -2.943757     -0.193205      5.969360
  H      -2.481882     -0.309206      4.265998
  H      -1.968246      2.029613      6.186156
  H      -0.759742      0.864412      5.606157
  C      -9.553087      0.119574      7.838670
  C      -8.566055      1.220514      8.168938
  O      -8.930935      2.390964      8.302162
  N      -7.262609      0.800367      8.294223
  C      -6.124780      1.571532      8.574213
  C      -4.872003      0.932864      8.516085
  C      -3.702972      1.646688      8.757058
  C      -3.778740      3.003701      9.052861
  F      -2.619379      3.689259      9.206873
  C      -5.005515      3.672532      9.116583
  C      -5.080289      5.157884      9.322395
  O      -4.398274      5.740331     10.145801
  C      -6.034492      5.935218      8.382339
  C      -6.012184      5.336162      7.004184
  C      -7.127598      4.653569      6.487237
  C      -6.958109      3.819584      5.392011
  N      -5.754855      3.669420      4.833747
  C      -4.697165      4.428785      5.207230
  C      -4.800716      5.292409      6.311855
  C      -6.176555      2.935972      8.885880
  C      -3.639100     -4.297891      8.027609
  C      -3.458188     -3.919545      6.575671
  O      -4.410960     -3.845213      5.796331
  N      -2.161854     -3.647349      6.202668
  C      -1.690601     -3.242186      4.937390
  C      -0.482355     -2.526391      4.885118
  C       0.038514     -2.109582      3.665575
  C      -0.660753     -2.392847      2.498339
  F      -0.115052     -1.973231      1.325046
  C      -1.857035     -3.118352      2.505698
  C      -2.641537     -3.514967      1.283195
  O      -3.271008     -4.560725      1.280883
  C      -2.743124     -2.534004      0.109369
  C      -3.449726     -1.299608      0.611755
  C      -4.803720     -1.404170      0.999185
  C      -5.395896     -0.346985      1.668287
  N      -4.716048      0.779112      1.916112
  C      -3.437996      0.941372      1.486847
  C      -2.763978     -0.110048      0.826633
  C      -2.356720     -3.547274      3.747044
  C      -7.208956     -6.647984     13.194159
  C      -7.377934     -6.931614     11.716957
  O      -7.558254     -8.066704     11.284692
  N      -7.316346     -5.810715     10.908566
  C      -7.448574     -5.724402      9.514761
  C      -7.770343     -6.827177      8.696562
  C      -7.899386     -6.650306      7.322926
  C      -7.712956     -5.396589      6.756175
  F      -7.865540     -5.293928      5.412107
  C      -7.373999     -4.276261      7.532797
  C      -7.101587     -2.902345      7.027477
  O      -6.692418     -2.041280      7.810939
  C      -7.357705     -2.582121      5.564161
  C      -6.936114     -1.212886      5.113587
  C      -7.853501     -0.354910      4.470788
  C      -7.400025      0.838414      3.918883
  N      -6.122460      1.201287      4.056720
  C      -5.215671      0.426516      4.729316
  C      -5.605590     -0.820795      5.243912
  C      -7.254210     -4.477337      8.918916
  H      -9.926773      0.277449      6.816701
  H      -9.129393     -0.889006      7.913034
  H     -10.410230      0.206789      8.518568
  H      -7.078432     -0.188830      8.092859
  H      -4.822506     -0.130027      8.272993
  H      -2.726032      1.165168      8.705373
  H      -5.690408      6.978293      8.397573
  H      -7.050361      5.909892      8.807553
  H      -8.087737      4.670292      7.000249
  H      -7.772865      3.203123      5.012994
  H      -3.936587      5.848920      6.671694
  H      -7.147381      3.419598      8.933405
  H      -2.698027     -4.389421      8.584172
  H      -4.273077     -3.539468      8.508963
  H      -4.182617     -5.250909      8.076480
  H      -1.465490     -3.671866      6.942525
  H       0.052465     -2.291922      5.808001
  H       0.982713     -1.567951      3.607841
  H      -1.746969     -2.286540     -0.277110
  H      -3.325754     -3.037696     -0.672497
  H      -5.366540     -2.320343      0.823789
  H      -6.422109     -0.405191      2.031811
  H      -1.715454     -0.017230      0.550653
  H      -3.278439     -4.123174      3.761056
  H      -8.133249     -6.939454     13.712260
  H      -6.402673     -7.284346     13.582279
  H      -6.985897     -5.598733     13.426523
  H      -7.149898     -4.927208     11.381829
  H      -7.917012     -7.804790      9.148012
  H      -8.151870     -7.490443      6.675601
  H      -8.424346     -2.760482      5.354670
  H      -6.810735     -3.334905      4.975869
  H      -8.901350     -0.632644      4.363953
  H      -8.050255      1.502422      3.347310
  H      -4.870637     -1.496309      5.676860
  H      -6.993660     -3.607790      9.525702
  N      -5.686119      3.381660      2.140830
  H      -6.514716      3.490256      1.548455
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.181242791019
  N      -3.631896      4.084508      4.434589
  Mo     -4.613349      2.578170      3.263451
  N      -4.027963      1.055015      4.661766
  C      -2.793473      0.403721      5.051834
  C      -1.679807      1.417846      5.317904
  N      -1.469492      2.313703      4.200564
  C      -1.149783      3.693119      4.487735
  C      -2.349776      4.447864      5.036719
  C      -0.860027      1.815690      2.989090
  C      -1.602372      2.452104      1.805137
  N      -3.014845      2.155313      1.900218
  H      -2.166810      5.531597      4.925921
  H      -2.425829      4.255072      6.122712
  H      -0.816350      4.164363      3.554946
  H      -0.312597      3.805140      5.207334
  H      -1.202667      2.082747      0.846911
  H      -1.465522      3.541413      1.798462
  H      -0.977846      0.723375      2.946032
  H       0.226486      2.032638      2.929280
  H      -2.944526     -0.193407      5.968427
  H      -2.482106     -0.309840      4.265235
  H      -1.969061      2.029394      6.185067
  H      -0.760480      0.864027      5.605541
  C      -9.552098      0.117020      7.836100
  C      -8.565714      1.217714      8.169038
  O      -8.930710      2.388117      8.302290
  N      -7.262218      0.797582      8.294309
  C      -6.124306      1.568375      8.574915
  C      -4.871747      0.929232      8.516784
  C      -3.702478      1.642484      8.758266
  C      -3.777802      2.999483      9.054334
  F      -2.618201      3.684593      9.208524
  C      -5.004330      3.668765      9.118040
  C      -5.078430      5.154133      9.323775
  O      -4.395630      5.736457     10.146639
  C      -6.032901      5.931720      8.384149
  C      -6.010859      5.333326      7.005633
  C      -7.126542      4.651373      6.488306
  C      -6.957589      3.818324      5.392278
  N      -5.754487      3.668528      4.833561
  C      -4.696741      4.427279      5.207516
  C      -4.799600      5.289900      6.312992
  C      -6.175644      2.932680      8.887154
  C      -3.640735     -4.288054      8.029540
  C      -3.458748     -3.913511      6.576758
  O      -4.410795     -3.842069      5.796287
  N      -2.162305     -3.640894      6.204266
  C      -1.690440     -3.237673      4.938572
  C      -0.482820     -2.520865      4.885849
  C       0.038199     -2.105109      3.665961
  C      -0.660462     -2.390349      2.498836
  F      -0.115074     -1.971334      1.325201
  C      -1.856234     -3.116670      2.506736
  C      -2.640750     -3.514052      1.284500
  O      -3.267713     -4.561307      1.281467
  C      -2.741685     -2.534013      0.109847
  C      -3.448950     -1.299466      0.610906
  C      -4.803348     -1.403806      0.997062
  C      -5.395882     -0.346608      1.665897
  N      -4.716050      0.779323      1.914501
  C      -3.437708      0.941442      1.485839
  C      -2.763182     -0.110038      0.826346
  C      -2.355816     -3.544798      3.748312
  C      -7.205689     -6.648091     13.194316
  C      -7.378201     -6.931106     11.717401
  O      -7.561528     -8.065739     11.285209
  N      -7.315668     -5.810291     10.909041
  C      -7.450139     -5.723811      9.515521
  C      -7.776047     -6.825979      8.698155
  C      -7.906851     -6.649103      7.324707
  C      -7.718330     -5.395926      6.757328
  F      -7.873097     -5.293161      5.413491
  C      -7.375627     -4.276201      7.533136
  C      -7.101331     -2.902868      7.027203
  O      -6.691961     -2.041811      7.810550
  C      -7.357807     -2.582687      5.563920
  C      -6.936403     -1.213405      5.113065
  C      -7.853942     -0.355704      4.470067
  C      -7.400581      0.837300      3.917382
  N      -6.123025      1.200412      4.054927
  C      -5.216144      0.426140      4.727962
  C      -5.605896     -0.821137      5.242838
  C      -7.253819     -4.477357      8.919071
  H      -9.923590      0.275395      6.813401
  H      -9.128424     -0.891569      7.910685
  H     -10.410679      0.203839      8.514208
  H      -7.078131     -0.191359      8.092183
  H      -4.822618     -0.133680      8.273450
  H      -2.725732      1.160570      8.706688
  H      -5.689088      6.974878      8.399700
  H      -7.048730      5.906076      8.809425
  H      -8.086592      4.667921      7.001486
  H      -7.772584      3.202390      5.012951
  H      -3.935265      5.845982      6.672999
  H      -7.146285      3.416629      8.934846
  H      -2.700096     -4.376793      8.587296
  H      -4.276346     -3.529301      8.508297
  H      -4.182884     -5.241709      8.080590
  H      -1.466544     -3.663380      6.944739
  H       0.051241     -2.284540      5.808689
  H       0.981763     -1.562397      3.607917
  H      -1.745358     -2.286395     -0.276110
  H      -3.323647     -3.038430     -0.672051
  H      -5.366189     -2.319859      0.821138
  H      -6.422308     -0.404841      2.028827
  H      -1.714341     -0.017362      0.551505
  H      -3.277293     -4.120997      3.762652
  H      -8.129760     -6.937180     13.714147
  H      -6.400349     -7.286617     13.580834
  H      -6.979404     -5.599467     13.426406
  H      -7.146680     -4.927099     11.381998
  H      -7.924454     -7.803114      9.150124
  H      -8.162655     -7.488718      6.677963
  H      -8.424467     -2.760965      5.354486
  H      -6.811005     -3.335690      4.975602
  H      -8.901767     -0.633655      4.363534
  H      -8.050845      1.500973      3.345450
  H      -4.870761     -1.496327      5.675830
  H      -6.990264     -3.608234      9.525179
  N      -5.686040      3.382541      2.139834
  H      -6.514015      3.491376      1.546618
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.181244269423
  N      -3.632471      4.085675      4.432113
  Mo     -4.614090      2.578530      3.261649
  N      -4.027971      1.056336      4.660962
  C      -2.793408      0.405607      5.051709
  C      -1.679950      1.420243      5.316936
  N      -1.469904      2.315288      4.198848
  C      -1.150161      3.694919      4.484877
  C      -2.350193      4.450175      5.033236
  C      -0.860529      1.816407      2.987664
  C      -1.602854      2.452227      1.803425
  N      -3.015346      2.155569      1.898463
  H      -2.167559      5.533813      4.921036
  H      -2.425621      4.258716      6.119494
  H      -0.816680      4.165369      3.551703
  H      -0.312944      3.807511      5.204342
  H      -1.203147      2.082417      0.845360
  H      -1.466025      3.541534      1.796188
  H      -0.978531      0.724087      2.945281
  H       0.226022      2.033075      2.927586
  H      -2.944305     -0.190732      5.968819
  H      -2.481824     -0.308581      4.265746
  H      -1.969313      2.032483      6.183562
  H      -0.760522      0.866837      5.605038
  C      -9.551318      0.115795      7.840681
  C      -8.564978      1.217022      8.171941
  O      -8.930278      2.387262      8.305675
  N      -7.261207      0.797279      8.296220
  C      -6.123263      1.568326      8.575867
  C      -4.870725      0.929159      8.517514
  C      -3.701354      1.642533      8.758164
  C      -3.776564      2.999706      9.053511
  F      -2.616855      3.684889      9.206602
  C      -5.003095      3.669012      9.117443
  C      -5.076891      5.154486      9.322273
  O      -4.393280      5.737301     10.144140
  C      -6.032459      5.931412      8.383255
  C      -6.010623      5.332881      7.004753
  C      -7.126313      4.650607      6.487734
  C      -6.957465      3.817924      5.391416
  N      -5.754505      3.668883      4.832141
  C      -4.696951      4.427871      5.205725
  C      -4.799634      5.289898      6.311724
  C      -6.174498      2.932793      8.887422
  C      -3.643517     -4.289325      8.031126
  C      -3.460389     -3.915717      6.578242
  O      -4.411693     -3.845901      5.796737
  N      -2.163964     -3.641352      6.206984
  C      -1.691531     -3.237568      4.941654
  C      -0.484382     -2.519954      4.889885
  C       0.037781     -2.104611      3.670327
  C      -0.659680     -2.390478      2.502635
  F      -0.112885     -1.972212      1.329392
  C      -1.855388     -3.116950      2.509691
  C      -2.638716     -3.515080      1.286905
  O      -3.265709     -4.562341      1.284194
  C      -2.740275     -2.535102      0.112219
  C      -3.447925     -1.300521      0.612651
  C      -4.802576     -1.404798      0.998068
  C      -5.395735     -0.347305      1.665887
  N      -4.716249      0.778941      1.914169
  C      -3.437790      0.941025      1.485654
  C      -2.762452     -0.110837      0.827675
  C      -2.355682     -3.545296      3.750866
  C      -7.202305     -6.652934     13.191341
  C      -7.376381     -6.934321     11.714298
  O      -7.562711     -8.068163     11.281260
  N      -7.314145     -5.812637     10.907115
  C      -7.450920     -5.724417      9.513967
  C      -7.779099     -6.825423      8.695928
  C      -7.911328     -6.647056      7.322820
  C      -7.722093     -5.393513      6.756433
  F      -7.878093     -5.289260      5.412826
  C      -7.377356     -4.274915      7.532904
  C      -7.102110     -2.901558      7.027651
  O      -6.691792     -2.041121      7.811243
  C      -7.357974     -2.581084      5.564338
  C      -6.936437     -1.211778      5.113514
  C      -7.853719     -0.354670      4.469331
  C      -7.400284      0.837951      3.916019
  N      -6.122824      1.201326      4.053766
  C      -5.216178      0.427734      4.727868
  C      -5.606024     -0.819242      5.243504
  C      -7.254003     -4.477540      8.918504
  H      -9.923349      0.273014      6.818002
  H      -9.127256     -0.892584      7.916016
  H     -10.409606      0.203087      8.519085
  H      -7.077104     -0.191645      8.094259
  H      -4.821738     -0.133928      8.274859
  H      -2.724634      1.160592      8.706353
  H      -5.689457      6.974835      8.398604
  H      -7.048111      5.904980      8.808905
  H      -8.086198      4.666777      7.001224
  H      -7.772302      3.201688      5.012258
  H      -3.935396      5.846288      6.671446
  H      -7.145119      3.416758      8.935287
  H      -2.703460     -4.375515      8.590274
  H      -4.281506     -3.531608      8.508401
  H      -4.183565     -5.244105      8.082280
  H      -1.468886     -3.662731      6.948121
  H       0.048704     -2.283213      5.813167
  H       0.981252     -1.561672      3.612992
  H      -1.744121     -2.287348     -0.273937
  H      -3.322149     -3.039915     -0.669511
  H      -5.365243     -2.320980      0.822256
  H      -6.422289     -0.405608      2.028451
  H      -1.713438     -0.018165      0.553544
  H      -3.276884     -4.121878      3.764502
  H      -8.126494     -6.940847     13.711644
  H      -6.397807     -7.293231     13.576647
  H      -6.973988     -5.604934     13.424234
  H      -7.143605     -4.930122     11.380786
  H      -7.928033     -7.802824      9.147137
  H      -8.168891     -7.485731      6.675528
  H      -8.424643     -2.759075      5.354731
  H      -6.811258     -3.334190      4.975908
  H      -8.901418     -0.632964      4.362378
  H      -8.050265      1.501057      3.343097
  H      -4.870880     -1.494035      5.677021
  H      -6.988445     -3.609327      9.525042
  N      -5.686843      3.382588      2.138039
  H      -6.514350      3.491150      1.544115
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.181246628447
  N      -3.632308      4.086029      4.430618
  Mo     -4.614916      2.578230      3.261091
  N      -4.028568      1.056653      4.660880
  C      -2.794001      0.405877      5.051740
  C      -1.680270      1.420398      5.316540
  N      -1.470004      2.315025      4.198182
  C      -1.149829      3.694629      4.483640
  C      -2.349798      4.450767      5.031183
  C      -0.861377      1.815691      2.986832
  C      -1.603789      2.451796      1.802767
  N      -3.016370      2.155539      1.897917
  H      -2.166878      5.534245      4.917922
  H      -2.425004      4.260361      6.117634
  H      -0.815626      4.164435      3.550405
  H      -0.312883      3.807208      5.203424
  H      -1.204350      2.081986      0.844585
  H      -1.466679      3.541068      1.795595
  H      -0.979945      0.723445      2.944623
  H       0.225288      2.031721      2.926200
  H      -2.944844     -0.190201      5.969034
  H      -2.482651     -0.308579      4.265867
  H      -1.969465      2.033085      6.182907
  H      -0.761021      0.866801      5.604916
  C      -9.551410      0.117858      7.840787
  C      -8.564386      1.218606      8.171618
  O      -8.928874      2.389138      8.304834
  N      -7.260937      0.797996      8.296810
  C      -6.122722      1.568606      8.576409
  C      -4.870430      0.928937      8.518483
  C      -3.700805      1.641948      8.758969
  C      -3.775531      2.999268      9.053729
  F      -2.615532      3.683995      9.206643
  C      -5.001846      3.669046      9.117359
  C      -5.074826      5.154603      9.321632
  O      -4.390020      5.737497     10.142459
  C      -6.030797      5.931430      8.383050
  C      -6.009272      5.332715      7.004586
  C      -7.125195      4.650304      6.488042
  C      -6.956814      3.817653      5.391615
  N      -5.754090      3.668929      4.831664
  C      -4.696497      4.427939      5.204814
  C      -4.798598      5.289770      6.311065
  C      -6.173490      2.933186      8.887453
  C      -3.642843     -4.287070      8.033485
  C      -3.460289     -3.913858      6.580451
  O      -4.411714     -3.845610      5.798914
  N      -2.164117     -3.638691      6.208913
  C      -1.692041     -3.235404      4.943321
  C      -0.484869     -2.517876      4.891026
  C       0.037334     -2.103384      3.671202
  C      -0.660243     -2.389907      2.503734
  F      -0.113523     -1.972463      1.330170
  C      -1.855948     -3.116371      2.511348
  C      -2.639095     -3.515254      1.288672
  O      -3.265767     -4.562718      1.286356
  C      -2.740976     -2.535806      0.113609
  C      -3.448802     -1.301132      0.613461
  C      -4.803518     -1.405281      0.998610
  C      -5.396805     -0.347637      1.666019
  N      -4.717487      0.778797      1.914097
  C      -3.438913      0.940800      1.485612
  C      -2.763395     -0.111423      0.828349
  C      -2.356266     -3.543911      3.752775
  C      -7.203978     -6.655533     13.189922
  C      -7.376799     -6.936762     11.712715
  O      -7.560128     -8.070908     11.279165
  N      -7.315963     -5.814659     10.905958
  C      -7.451408     -5.726065      9.512669
  C      -7.777220     -6.827150      8.693723
  C      -7.908133     -6.648307      7.320565
  C      -7.719806     -5.394283      6.754960
  F      -7.874190     -5.289720      5.411184
  C      -7.377212     -4.275643      7.532293
  C      -7.102620     -2.901932      7.027779
  O      -6.692974     -2.041585      7.811877
  C      -7.358215     -2.581114      5.564533
  C      -6.936885     -1.211678      5.113909
  C      -7.854182     -0.354903      4.469318
  C      -7.401018      0.837930      3.916360
  N      -6.123618      1.201529      4.054158
  C      -5.216804      0.428051      4.728183
  C      -5.606563     -0.818819      5.244210
  C      -7.255329     -4.478680      8.917974
  H      -9.922058      0.273948      6.817420
  H      -9.128303     -0.890775      7.917973
  H     -10.410451      0.206887      8.517996
  H      -7.077353     -0.191140      8.095115
  H      -4.821830     -0.134212      8.276247
  H      -2.724257      1.159634      8.707402
  H      -5.688034      6.974923      8.398289
  H      -7.046382      5.904697      8.808850
  H      -8.084880      4.666441      7.001899
  H      -7.771792      3.201413      5.012789
  H      -3.934221      5.846228      6.670300
  H      -7.143908      3.417586      8.935043
  H      -2.702734     -4.370675      8.592959
  H      -4.282819     -3.530750      8.510223
  H      -4.180523     -5.243180      8.085135
  H      -1.468971     -3.659052      6.950024
  H       0.048295     -2.280707      5.814157
  H       0.980892     -1.560640      3.613504
  H      -1.744924     -2.288095     -0.272807
  H      -3.322861     -3.041144     -0.667788
  H      -5.366254     -2.321456      0.822987
  H      -6.423390     -0.405964      2.028501
  H      -1.714252     -0.018996      0.554693
  H      -3.277447     -4.120484      3.766858
  H      -8.128031     -6.944970     13.709629
  H      -6.398738     -7.294733     13.575502
  H      -6.977359     -5.607263     13.423224
  H      -7.147340     -4.932017     11.380087
  H      -7.925431     -7.804906      9.144320
  H      -8.163838     -7.486906      6.672457
  H      -8.424903     -2.759134      5.355024
  H      -6.811593     -3.333985      4.975792
  H      -8.901760     -0.633588      4.362159
  H      -8.050992      1.500998      3.343385
  H      -4.871343     -1.493502      5.677869
  H      -6.991338     -3.610446      9.525164
  N      -5.687522      3.382448      2.137489
  H      -6.514561      3.491484      1.543001
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.181248857549
  N      -3.632222      4.086900      4.429006
  Mo     -4.615319      2.577903      3.260352
  N      -4.030065      1.057375      4.661376
  C      -2.795768      0.406666      5.053474
  C      -1.682014      1.421181      5.318152
  N      -1.470818      2.314781      4.199173
  C      -1.149727      3.694342      4.483645
  C      -2.349687      4.452135      5.029201
  C      -0.862236      1.814318      2.988275
  C      -1.603597      2.450617      1.803639
  N      -3.016434      2.155293      1.898003
  H      -2.166242      5.535319      4.914053
  H      -2.425042      4.263626      6.115965
  H      -0.813917      4.162893      3.550376
  H      -0.313524      3.806745      5.204298
  H      -1.203868      2.080308      0.845773
  H      -1.465743      3.539789      1.796212
  H      -0.981761      0.722187      2.946480
  H       0.224676      2.029271      2.927874
  H      -2.947254     -0.188857      5.971014
  H      -2.484103     -0.308291      4.268191
  H      -1.971727      2.034799      6.183698
  H      -0.763101      0.867629      5.607729
  C      -9.552130      0.119728      7.841345
  C      -8.564479      1.219914      8.172184
  O      -8.928158      2.390703      8.305157
  N      -7.261283      0.798442      8.297587
  C      -6.122636      1.568521      8.576693
  C      -4.870633      0.928305      8.518645
  C      -3.700656      1.640932      8.758583
  C      -3.774718      2.998377      9.052914
  F      -2.614300      3.682513      9.205218
  C      -5.000782      3.668699      9.116743
  C      -5.072748      5.154393      9.320342
  O      -4.386580      5.737292     10.140046
  C      -6.029561      5.931141      8.382670
  C      -6.008194      5.332705      7.004045
  C      -7.124367      4.650338      6.487714
  C      -6.956337      3.817871      5.391095
  N      -5.753787      3.669486      4.830581
  C      -4.696286      4.428423      5.203488
  C      -4.797756      5.289802      6.310222
  C      -6.172748      2.933205      8.887378
  C      -3.643197     -4.284965      8.035432
  C      -3.460607     -3.911805      6.582411
  O      -4.412243     -3.842349      5.801181
  N      -2.164256     -3.638079      6.210529
  C      -1.692227     -3.235193      4.944754
  C      -0.485000     -2.517772      4.892264
  C       0.037204     -2.103500      3.672367
  C      -0.660413     -2.390307      2.504985
  F      -0.113988     -1.972913      1.331274
  C      -1.855977     -3.116932      2.512825
  C      -2.638782     -3.516081      1.290057
  O      -3.265322     -4.563651      1.287796
  C      -2.740811     -2.536728      0.114971
  C      -3.448620     -1.302015      0.614691
  C      -4.803347     -1.406088      0.999680
  C      -5.396817     -0.348307      1.666600
  N      -4.717776      0.778424      1.914346
  C      -3.439017      0.940360      1.486113
  C      -2.763306     -0.112242      0.829518
  C      -2.356460     -3.544077      3.754312
  C      -7.199460     -6.657885     13.187560
  C      -7.371978     -6.938599     11.710238
  O      -7.551846     -8.073012     11.275907
  N      -7.315455     -5.815654     10.904318
  C      -7.451356     -5.726655      9.511058
  C      -7.776978     -6.827677      8.691951
  C      -7.908514     -6.648547      7.318926
  C      -7.720874     -5.394297      6.753573
  F      -7.876029     -5.289610      5.409897
  C      -7.378459     -4.275652      7.531075
  C      -7.104253     -2.901752      7.026916
  O      -6.694953     -2.041553      7.811400
  C      -7.360316     -2.580258      5.563941
  C      -6.938788     -1.210781      5.113545
  C      -7.855725     -0.354029      4.468453
  C      -7.402226      0.838554      3.915323
  N      -6.124838      1.202084      4.053525
  C      -5.218363      0.428710      4.728193
  C      -5.608476     -0.817939      5.244534
  C      -7.256132     -4.478983      8.916696
  H      -9.921233      0.274913      6.817257
  H      -9.129910     -0.889149      7.920162
  H     -10.412041      0.210317      8.517215
  H      -7.078347     -0.190846      8.095706
  H      -4.822529     -0.134918      8.276722
  H      -2.724302      1.158238      8.706847
  H      -5.687429      6.974821      8.398183
  H      -7.045055      5.903473      8.808636
  H      -8.083903      4.666388      7.001835
  H      -7.771388      3.201616      5.012468
  H      -3.933201      5.846144      6.669163
  H      -7.142921      3.418079      8.935103
  H      -2.703353     -4.365599      8.595796
  H      -4.285787     -3.530329      8.511242
  H      -4.178042     -5.242686      8.087192
  H      -1.468921     -3.658839      6.951456
  H       0.048103     -2.280329      5.815365
  H       0.980756     -1.560751      3.614578
  H      -1.744766     -2.289142     -0.271600
  H      -3.322738     -3.042276     -0.666258
  H      -5.366196     -2.322242      0.824286
  H      -6.423528     -0.406583      2.028712
  H      -1.714097     -0.020067      0.556065
  H      -3.277611     -4.120727      3.768502
  H      -8.122690     -6.949844     13.707335
  H      -6.392607     -7.295415     13.572528
  H      -6.975315     -5.609221     13.421453
  H      -7.148839     -4.932859     11.378871
  H      -7.924536     -7.805606      9.142342
  H      -8.164175     -7.486955      6.670574
  H      -8.427302     -2.757736      5.355338
  H      -6.814651     -3.332915      4.974210
  H      -8.903285     -0.632704      4.361034
  H      -8.051834      1.501675      3.341987
  H      -4.873598     -1.492636      5.678816
  H      -6.992204     -3.610857      9.524067
  N      -5.686956      3.382309      2.135958
  H      -6.512841      3.492477      1.540086
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5677981-AHsH/orca E -7414.181248936241
  N      -3.631894      4.087588      4.427439
  Mo     -4.615830      2.577726      3.259331
  N      -4.030911      1.057709      4.660968
  C      -2.796718      0.406828      5.053298
  C      -1.682901      1.421213      5.317990
  N      -1.471106      2.314405      4.198846
  C      -1.149324      3.693873      4.482991
  C      -2.349202      4.452863      5.027276
  C      -0.862826      1.813565      2.987963
  C      -1.603863      2.450271      1.803309
  N      -3.016789      2.155238      1.897382
  H      -2.165325      5.535842      4.910967
  H      -2.424661      4.265426      6.114216
  H      -0.812247      4.161728      3.549851
  H      -0.313732      3.805912      5.204391
  H      -1.204134      2.080046      0.845407
  H      -1.465740      3.539395      1.796057
  H      -0.982904      0.721494      2.946121
  H       0.224207      2.027938      2.927558
  H      -2.948442     -0.188735      5.970760
  H      -2.485114     -0.308253      4.268096
  H      -1.972932      2.035266      6.183133
  H      -0.764177      0.867657      5.608197
  C      -9.552570      0.119833      7.841247
  C      -8.564807      1.219640      8.173034
  O      -8.928316      2.390420      8.306571
  N      -7.261720      0.797823      8.298207
  C      -6.122754      1.567408      8.577393
  C      -4.871040      0.926621      8.519711
  C      -3.700793      1.638778      8.759724
  C      -3.774197      2.996318      9.053675
  F      -2.613439      3.679826      9.206023
  C      -4.999971      3.667249      9.117079
  C      -5.071415      5.153028      9.320188
  O      -4.384062      5.736080     10.138802
  C      -6.028676      5.929564      8.382897
  C      -6.007279      5.331368      7.004128
  C      -7.123608      4.649310      6.487648
  C      -6.955671      3.817433      5.390616
  N      -5.753271      3.669642      4.829553
  C      -4.695692      4.428417      5.202490
  C      -4.796925      5.288692      6.310217
  C      -6.172216      2.932195      8.887778
  C      -3.643536     -4.281457      8.036811
  C      -3.460601     -3.908236      6.583824
  O      -4.412135     -3.838880      5.802448
  N      -2.164089     -3.635561      6.211905
  C      -1.691806     -3.233544      4.945942
  C      -0.484489     -2.516256      4.893158
  C       0.037724     -2.102596      3.673078
  C      -0.659883     -2.389968      2.505817
  F      -0.113490     -1.973041      1.331908
  C      -1.855404     -3.116607      2.513964
  C      -2.638178     -3.516296      1.291390
  O      -3.264700     -4.563904      1.289592
  C      -2.740342     -2.537377      0.115980
  C      -3.448221     -1.302620      0.615379
  C      -4.802997     -1.406718      1.000274
  C      -5.396773     -0.348835      1.666702
  N      -4.717967      0.778172      1.914028
  C      -3.439162      0.940043      1.486004
  C      -2.763133     -0.112699      0.829978
  C      -2.355984     -3.543063      3.755677
  C      -7.196864     -6.659416     13.186378
  C      -7.369989     -6.939604     11.709033
  O      -7.547648     -8.074153     11.274156
  N      -7.315878     -5.816128     10.903672
  C      -7.451974     -5.726735      9.510418
  C      -7.778071     -6.827447      8.691134
  C      -7.910020     -6.647943      7.318189
  C      -7.722352     -5.393566      6.753153
  F      -7.878022     -5.288431      5.409574
  C      -7.379536     -4.275166      7.530872
  C      -7.105299     -2.901180      7.027000
  O      -6.695553     -2.041301      7.811589
  C      -7.361950     -2.579168      5.564230
  C      -6.940032     -1.209838      5.113653
  C      -7.856668     -0.353245      4.467898
  C      -7.402829      0.838892      3.914101
  N      -6.125425      1.202329      4.052488
  C      -5.219282      0.429173      4.727903
  C      -5.609708     -0.817135      5.244866
  C      -7.256778     -4.478894      8.916395
  H      -9.920408      0.274957      6.816687
  H      -9.130850     -0.889214      7.920727
  H     -10.413229      0.210940      8.516079
  H      -7.079040     -0.191387      8.095866
  H      -4.823434     -0.136677      8.278017
  H      -2.724652      1.155621      8.708271
  H      -5.686974      6.973382      8.398542
  H      -7.044112      5.901314      8.808945
  H      -8.083073      4.665208      7.001889
  H      -7.770697      3.201305      5.011741
  H      -3.932368      5.844951      6.669273
  H      -7.142159      3.417538      8.935196
  H      -2.704092     -4.359361      8.598209
  H      -4.288562     -3.528182      8.511437
  H      -4.175939     -5.240567      8.088362
  H      -1.468823     -3.655968      6.952905
  H       0.048608     -2.278324      5.816137
  H       0.981320     -1.559946      3.615077
  H      -1.744248     -2.289996     -0.270635
  H      -3.322182     -3.043218     -0.665114
  H      -5.365729     -2.323002      0.825147
  H      -6.423577     -0.407047      2.028536
  H      -1.713918     -0.020541      0.556522
  H      -3.277145     -4.119700      3.770143
  H      -8.119495     -6.952562     13.706552
  H      -6.389139     -7.296299     13.570580
  H      -6.973710     -5.610618     13.420621
  H      -7.150033     -4.933360     11.378542
  H      -7.925541     -7.805507      9.141293
  H      -8.166075     -7.486132      6.669715
  H      -8.429249     -2.756012      5.356600
  H      -6.817339     -3.331892      4.973639
  H      -8.904251     -0.631769      4.360307
  H      -8.052186      1.501787      3.340212
  H      -4.875084     -1.491749      5.679695
  H      -6.992648     -3.611006      9.523995
  N      -5.686923      3.382344      2.134544
  H      -6.511898      3.493619      1.537629
